The text file is also avilable here
OPTIMOL: Molecular and Macromolecular Optimization Package 19-May-98 09:00:08
SGI double-precision version ... Updated 5/6/98
SUPPLEMENTARY PARAMETER FILE: /usr/local/data/mmff94_b/MMFFSUP.PAR
MMFF FORCE FIELD being read in ...
Parameters are being taken from /.../merck.com/fs/product/IRIX/6.2/macromodel5.
99 ATOM-TYPE DEFINITIONS READ FROM /.../merck.com/fs/product/IRIX/6.2/macromo
95 MMFF ATOM-TYPE PROPERTY RECORDS READ FROM MMFFPROP.PAR
58 MMFF DEFAULT-RULE STRECHING CONSTANTS READ FROM MMFFBNDK.PAR
212 SYMBOLIC-NUMERIC ATOM-TYPE DEFINITIONS READ FROM MMFFSYMB.PAR
102 MMFF HYDROGEN S
YMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR
45 MMFF AROMATIC SYSYMBOLICSYMBOLICMBOLIC TYPE DEFINITIONS READ FROM MMFFAROM.PAR
99 VDW PARAMETERS READ FROM MMFFVDW.PAR
493 BOND STRETCHING PARAMETERS READ FROM MMFFBOND.PAR
498 BOND-INCREMENT CHARGES READ FROM MMFFCHG.PAR
98 PARTIAL-BOND-INCREMENT CHARGES READ FROM MMFFPBCI.PAR
2342 ANGLE-BENDING PARAMETERS READ FROM MMFFANG.PAR
282 STRETCH-BEND PARAMETERS READ FROM MMFFSTBN.PAR
30 DEFAULT STRETCH-BEND PARAMETERS READ FROM MMFFDFSB.PAR
117 OUT-OF-PLANE PARAMETERS READ FROM MMFFOOP.PAR
926 TORSION PARAMETERS READ FROM MMFFTOR.PAR
Enter the format for the SUBJECT MOLECULE
FORMAT: FFD(0), MOL(1), AMF(2), PDB(3) OR UPD(4): # 0
Enter the input file name: # MMFF94.ffd
INPUT FILE: MMFF94.ffd
Subject Molecule:
AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY 981051405
Structure Name: AGLYSL01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
ENTER an OPTIMOL COMMAND or "HELP"
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 COO H1 #3 HNR H3 #4 HNR
H5 #5 HC H6 #6 HC H7 #7 HOCO N1 #8 NR
O5 #9 OC=O O6 #10 O=CO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 3 H1 #3 23 H3 #4 23
H5 #5 5 H6 #6 5 H7 #7 24 N1 #8 8
O5 #9 6 O6 #10 7
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 H1 #3 0.000 H3 #4 0.000
H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 N1 #8 0.000
O5 #9 0.000 O6 #10 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.331 C2 #2 0.659 H1 #3 0.360 H3 #4 0.360
H5 #5 0.000 H6 #6 0.000 H7 #7 0.500 N1 #8 -0.990
O5 #9 -0.650 O6 #10 -0.570
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 26.87431
Bond Stretching 0.55684
Angle Bending 1.38460
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24423
Bond Torsion
Rotatable Bonds -4.71331
Ring Bonds 0.00000
Total Torsion -4.71331
Nonbonded
vdW Repulsion 6.39004
vdW Attraction -3.60352
Net vdW 2.78652
Electrostatic 26.61543
RMS gradient = 1.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 3 0 1.528 1.492 0.036 0.373 4.190
C1 #1 H5 #5 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #1 H6 #6 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #1 N1 #8 1 8 0 1.471 1.451 0.020 0.146 5.084
C2 #2 O5 #9 3 6 0 1.354 1.355 -0.001 0.001 5.801
C2 #2 O6 #10 3 7 0 1.223 1.222 0.001 0.001 12.950
H1 #3 N1 #8 23 8 0 1.024 1.019 0.005 0.012 6.490
H3 #4 N1 #8 23 8 0 1.024 1.019 0.005 0.012 6.490
H7 #7 O5 #9 24 6 0 0.976 0.981 -0.005 0.012 7.403
TOTAL BOND STRAIN ENERGY = 0.5568
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 H5 3 1 5 0 108.827 108.385 0.442 0.003 0.650
C2 C1 #1 H6 3 1 5 0 108.828 108.385 0.443 0.003 0.650
C2 C1 #1 N1 3 1 8 0 111.374 105.837 5.537 0.773 1.197
H5 C1 #1 H6 5 1 5 0 109.727 108.836 0.891 0.009 0.516
H5 C1 #1 N1 5 1 8 0 109.034 110.297 -1.263 0.023 0.653
H6 C1 #1 N1 5 1 8 0 109.036 110.297 -1.261 0.023 0.653
C1 C2 #2 O5 1 3 6 0 112.959 109.716 3.243 0.235 1.043
C1 C2 #2 O6 1 3 7 0 124.631 124.410 0.221 0.001 0.938
O5 C2 #2 O6 6 3 7 0 122.410 124.425 -2.015 0.104 1.155
C1 N1 #8 H1 1 8 23 0 107.949 109.062 -1.113 0.021 0.763
C1 N1 #8 H3 1 8 23 0 107.948 109.062 -1.114 0.021 0.763
H1 N1 #8 H3 23 8 23 0 103.023 105.998 -2.975 0.118 0.595
C2 O5 #9 H7 3 6 24 0 113.956 111.948 2.008 0.051 0.583
TOTAL ANGLE STRAIN ENERGY = 1.3846
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 H5 3 1 5 0 108.827 0.442 0.036 0.006 0.157
H5 C1 #1 C2 5 1 3 0 108.827 0.442 0.001 0.000 0.115
C2 C1 #1 H6 3 1 5 0 108.828 0.443 0.036 0.006 0.157
H6 C1 #1 C2 5 1 3 0 108.828 0.443 0.001 0.000 0.115
C2 C1 #1 N1 3 1 8 0 111.374 5.537 0.036 0.152 0.300
N1 C1 #1 C2 8 1 3 0 111.374 5.537 0.020 0.085 0.300
H5 C1 #1 H6 5 1 5 0 109.727 0.891 0.001 0.000 0.115
H6 C1 #1 H5 5 1 5 0 109.727 0.891 0.001 0.000 0.115
H5 C1 #1 N1 5 1 8 0 109.034 -1.263 0.001 0.000 0.027
N1 C1 #1 H5 8 1 5 0 109.034 -1.263 0.020 -0.023 0.358
H6 C1 #1 N1 5 1 8 0 109.036 -1.261 0.001 0.000 0.027
N1 C1 #1 H6 8 1 5 0 109.036 -1.261 0.020 -0.023 0.358
C1 C2 #2 O5 1 3 6 0 112.959 3.243 0.036 0.100 0.338
O5 C2 #2 C1 6 3 1 0 112.959 3.243 -0.001 -0.008 0.732
C1 C2 #2 O6 1 3 7 0 124.631 0.221 0.036 0.003 0.154
O6 C2 #2 C1 7 3 1 0 124.631 0.221 0.001 0.001 0.856
O5 C2 #2 O6 6 3 7 0 122.410 -2.015 -0.001 0.003 0.494
O6 C2 #2 O5 7 3 6 0 122.410 -2.015 0.001 -0.003 0.578
C1 N1 #8 H1 1 8 23 0 107.949 -1.113 0.020 -0.018 0.309
H1 N1 #8 C1 23 8 1 0 107.949 -1.113 0.005 -0.002 0.135
C1 N1 #8 H3 1 8 23 0 107.948 -1.114 0.020 -0.018 0.309
H3 N1 #8 C1 23 8 1 0 107.948 -1.114 0.005 -0.002 0.135
H1 N1 #8 H3 23 8 23 0 103.023 -2.975 0.005 -0.007 0.190
H3 N1 #8 H1 23 8 23 0 103.023 -2.975 0.005 -0.007 0.190
C2 O5 #9 H7 3 6 24 0 113.956 2.008 -0.001 -0.002 0.215
H7 O5 #9 C2 24 6 3 0 113.956 2.008 -0.005 -0.002 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2442
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C2 O5 O6 #10 1 3 6 7 0.000 0.000 0.141
C1 C2 O6 O5 #9 1 3 7 6 0.000 0.000 0.141
O5 C2 O6 C1 #1 6 3 7 1 0.000 0.000 0.141
C1 N1 H1 H3 #4 1 8 23 23 62.844 0.000 0.000
C1 N1 H3 H1 #3 1 8 23 23 -62.843 0.000 0.000
H1 N1 H3 C1 #1 23 8 23 1 60.320 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 O5 #9 H7 1 3 6 24 0 -0.002 -1.711 -1.166 5.078 -0.545
C2 C1 #1 N1 #8 H1 3 1 8 23 0 55.362 -0.196 0.000 -0.300 0.500
C2 C1 #1 N1 #8 H3 3 1 8 23 0 -55.364 -0.196 0.000 -0.300 0.500
H1 N1 #8 C1 #1 H5 23 8 1 5 0 -64.744 -0.463 -0.152 -0.440 0.357
H1 N1 #8 C1 #1 H6 23 8 1 5 0 175.471 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H5 23 8 1 5 0 -175.471 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H6 23 8 1 5 0 64.744 -0.463 -0.152 -0.440 0.357
H5 C1 #1 C2 #2 O5 5 1 3 6 0 -59.769 -0.466 0.000 -0.624 0.330
H5 C1 #1 C2 #2 O6 5 1 3 7 0 120.229 -0.579 0.659 -1.407 0.308
H6 C1 #1 C2 #2 O5 5 1 3 6 0 59.770 -0.466 0.000 -0.624 0.330
H6 C1 #1 C2 #2 O6 5 1 3 7 0 -120.231 -0.579 0.659 -1.407 0.308
H7 O5 #9 C2 #2 O6 24 6 3 7 0 180.000 0.000 1.662 6.152 -0.058
N1 C1 #1 C2 #2 O5 8 1 3 6 0 -179.998 0.000 0.000 0.400 0.300
N1 C1 #1 C2 #2 O6 8 1 3 7 0 0.000 0.400 0.000 0.400 0.400
TOTAL TORSION STRAIN ENERGY = -4.7133
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.689 2.787 6.390 -3.604 26.615 -4.713
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H1 #3 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033
H3 #4 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033
H5 #5 H1 #3 2.399 0.023 0.136 -0.114 0.000 2.792 0.021
H5 #5 H3 #4 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #6 H1 #3 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #6 H3 #4 2.399 0.023 0.136 -0.113 0.000 2.792 0.021
H7 #7 C1 #1 2.402 0.685 1.177 -0.492 16.809 3.276 0.033
H7 #7 H5 #5 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
H7 #7 H6 #6 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
O5 #9 H5 #5 2.671 0.196 0.488 -0.293 0.000 3.325 0.035
O5 #9 H6 #6 2.671 0.196 0.488 -0.293 0.000 3.325 0.035
O5 #9 N1 #8 3.684 -0.065 0.112 -0.176 42.926 3.827 0.069
O6 #10 H5 #5 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
O6 #10 H6 #6 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
O6 #10 N1 #8 2.784 1.431 2.445 -1.014 49.597 3.805 0.067
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # obey
Enter the name of the file to be OBEYed: # ANAL.OBY
OBEY FILE: ANAL.OBY
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL 981051405
New Structure Name/Conformational Index: AMHTAR01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=O O2 #2 O=CO O3 #3 OR O4 #4 OR
O5 #5 O2CM O6 #6 O2CM C1 #7 COO C2 #8 CR
C3 #9 CR C4 #10 CO2M H1 #11 HC H2 #12 HC
H3 #13 HOR H4 #14 HOR H5 #15 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 6
O5 #5 32 O6 #6 32 C1 #7 3 C2 #8 1
C3 #9 1 C4 #10 41 H1 #11 5 H2 #12 5
H3 #13 21 H4 #14 21 H5 #15 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
O5 #5 -0.500 O6 #6 -0.500 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.650 O2 #2 -0.570 O3 #3 -0.680 O4 #4 -0.680
O5 #5 -0.900 O6 #6 -0.900 C1 #7 0.659 C2 #8 0.341
C3 #9 0.174 C4 #10 0.906 H1 #11 0.000 H2 #12 0.000
H3 #13 0.400 H4 #14 0.400 H5 #15 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.18012
Bond Stretching 1.56436
Angle Bending 6.83462
Out-of-Plane Bending 0.22449
Stretch-Bend 0.52836
Bond Torsion
Rotatable Bonds 1.71146
Ring Bonds 0.00000
Total Torsion 1.71146
Nonbonded
vdW Repulsion 22.39411
vdW Attraction -12.61472
Net vdW 9.77939
Electrostatic 45.53744
RMS gradient = 3.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #7 6 3 0 1.356 1.355 0.001 0.000 5.801
O1 #1 H5 #15 6 24 0 0.978 0.981 -0.003 0.005 7.403
O2 #2 C1 #7 7 3 0 1.223 1.222 0.001 0.002 12.950
O3 #3 C2 #8 6 1 0 1.433 1.418 0.015 0.077 5.047
O3 #3 H3 #13 6 21 0 0.984 0.972 0.012 0.073 7.794
O4 #4 C3 #9 6 1 0 1.451 1.418 0.033 0.373 5.047
O4 #4 H4 #14 6 21 0 0.987 0.972 0.015 0.117 7.794
O5 #5 C4 #10 32 41 0 1.262 1.261 0.001 0.001 9.756
O6 #6 C4 #10 32 41 0 1.269 1.261 0.008 0.043 9.756
C1 #7 C2 #8 3 1 0 1.527 1.492 0.035 0.348 4.190
C2 #8 C3 #9 1 1 0 1.529 1.508 0.021 0.131 4.258
C2 #8 H1 #11 1 5 0 1.098 1.093 0.005 0.007 4.766
C3 #9 C4 #10 1 41 0 1.549 1.510 0.039 0.385 3.830
C3 #9 H2 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.5644
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 H5 3 6 24 0 101.753 111.948 -10.195 1.423 0.583
C2 O3 #3 H3 1 6 21 0 103.389 106.503 -3.114 0.172 0.793
C3 O4 #4 H4 1 6 21 0 102.116 106.503 -4.387 0.345 0.793
O1 C1 #7 O2 6 3 7 0 118.212 124.425 -6.213 1.020 1.155
O1 C1 #7 C2 6 3 1 0 113.156 109.716 3.440 0.264 1.043
O2 C1 #7 C2 7 3 1 0 128.501 124.410 4.091 0.334 0.938
O3 C2 #8 C1 6 1 3 0 111.830 104.112 7.718 0.652 0.528
O3 C2 #8 C3 6 1 1 0 112.063 108.133 3.930 0.327 0.992
O3 C2 #8 H1 6 1 5 0 106.123 108.577 -2.454 0.105 0.781
C1 C2 #8 C3 3 1 1 0 110.349 107.517 2.832 0.134 0.777
C1 C2 #8 H1 3 1 5 0 105.559 108.385 -2.826 0.116 0.650
C3 C2 #8 H1 1 1 5 0 110.641 110.549 0.092 0.000 0.636
O4 C3 #9 C2 6 1 1 0 112.678 108.133 4.545 0.435 0.992
O4 C3 #9 C4 6 1 41 0 108.504 106.467 2.037 0.120 1.333
O4 C3 #9 H2 6 1 5 0 106.428 108.577 -2.149 0.080 0.781
C2 C3 #9 C4 1 1 41 0 111.158 98.422 12.736 1.069 0.330
C2 C3 #9 H2 1 1 5 0 110.661 110.549 0.112 0.000 0.636
C4 C3 #9 H2 41 1 5 0 107.147 108.904 -1.757 0.036 0.525
O5 C4 #10 O6 32 41 32 0 129.868 130.600 -0.732 0.014 1.181
O5 C4 #10 C3 32 41 1 0 116.884 114.689 2.195 0.126 1.209
O6 C4 #10 C3 32 41 1 0 113.159 114.689 -1.530 0.063 1.209
TOTAL ANGLE STRAIN ENERGY = 6.8346
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 H5 3 6 24 0 101.753 -10.195 0.001 -0.006 0.215
H5 O1 #1 C1 24 6 3 0 101.753 -10.195 -0.003 0.005 0.064
C2 O3 #3 H3 1 6 21 0 103.389 -3.114 0.015 -0.030 0.256
H3 O3 #3 C2 21 6 1 0 103.389 -3.114 0.012 -0.013 0.143
C3 O4 #4 H4 1 6 21 0 102.116 -4.387 0.033 -0.093 0.256
H4 O4 #4 C3 21 6 1 0 102.116 -4.387 0.015 -0.023 0.143
O1 C1 #7 O2 6 3 7 0 118.212 -6.213 0.001 -0.008 0.494
O2 C1 #7 O1 7 3 6 0 118.212 -6.213 0.001 -0.012 0.578
O1 C1 #7 C2 6 3 1 0 113.156 3.440 0.001 0.006 0.732
C2 C1 #7 O1 1 3 6 0 113.156 3.440 0.035 0.103 0.338
O2 C1 #7 C2 7 3 1 0 128.501 4.091 0.001 0.011 0.856
C2 C1 #7 O2 1 3 7 0 128.501 4.091 0.035 0.056 0.154
O3 C2 #8 C1 6 1 3 0 111.830 7.718 0.015 0.131 0.456
C1 C2 #8 O3 3 1 6 0 111.830 7.718 0.035 -0.025 -0.036
O3 C2 #8 C3 6 1 1 0 112.063 3.930 0.015 0.061 0.417
C3 C2 #8 O3 1 1 6 0 112.063 3.930 0.021 0.036 0.173
O3 C2 #8 H1 6 1 5 0 106.123 -2.454 0.015 -0.040 0.436
H1 C2 #8 O3 5 1 6 0 106.123 -2.454 0.005 0.000 0.013
C1 C2 #8 C3 3 1 1 0 110.349 2.832 0.035 0.023 0.092
C3 C2 #8 C1 1 1 3 0 110.349 2.832 0.021 0.032 0.211
C1 C2 #8 H1 3 1 5 0 105.559 -2.826 0.035 -0.039 0.157
H1 C2 #8 C1 5 1 3 0 105.559 -2.826 0.005 -0.004 0.115
C3 C2 #8 H1 1 1 5 0 110.641 0.092 0.021 0.001 0.227
H1 C2 #8 C3 5 1 1 0 110.641 0.092 0.005 0.000 0.070
O4 C3 #9 C2 6 1 1 0 112.678 4.545 0.033 0.158 0.417
C2 C3 #9 O4 1 1 6 0 112.678 4.545 0.021 0.042 0.173
O4 C3 #9 C4 6 1 41 0 108.504 2.037 0.033 0.051 0.300
C4 C3 #9 O4 41 1 6 0 108.504 2.037 0.039 0.060 0.300
O4 C3 #9 H2 6 1 5 0 106.428 -2.149 0.033 -0.078 0.436
H2 C3 #9 O4 5 1 6 0 106.428 -2.149 0.003 0.000 0.013
C2 C3 #9 C4 1 1 41 0 111.158 12.736 0.021 0.082 0.122
C4 C3 #9 C2 41 1 1 0 111.158 12.736 0.039 0.063 0.051
C2 C3 #9 H2 1 1 5 0 110.661 0.112 0.021 0.001 0.227
H2 C3 #9 C2 5 1 1 0 110.661 0.112 0.003 0.000 0.070
C4 C3 #9 H2 41 1 5 0 107.147 -1.757 0.039 -0.020 0.118
H2 C3 #9 C4 5 1 41 0 107.147 -1.757 0.003 -0.001 0.093
O5 C4 #10 O6 32 41 32 0 129.868 -0.732 0.001 -0.001 0.652
O6 C4 #10 O5 32 41 32 0 129.868 -0.732 0.008 -0.009 0.652
O5 C4 #10 C3 32 41 1 0 116.884 2.195 0.001 0.005 0.943
C3 C4 #10 O5 1 41 32 0 116.884 2.195 0.039 0.108 0.503
O6 C4 #10 C3 32 41 1 0 113.159 -1.530 0.008 -0.029 0.943
C3 C4 #10 O6 1 41 32 0 113.159 -1.530 0.039 -0.075 0.503
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5284
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #8 6 3 7 1 -3.509 0.038 0.141
O1 C1 C2 O2 #2 6 3 1 7 3.362 0.035 0.141
O2 C1 C2 O1 #1 7 3 1 6 -3.951 0.048 0.141
O5 C4 O6 C3 #9 32 41 32 1 3.295 0.042 0.178
O5 C4 C3 O6 #6 32 41 1 32 -2.835 0.031 0.178
O6 C4 C3 O5 #5 32 41 1 32 2.750 0.030 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2245
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #7 C2 #8 O3 6 3 1 6 0 -176.089 0.007 0.447 0.652 0.318
O1 C1 #7 C2 #8 C3 6 3 1 1 0 58.451 -0.331 -0.117 -0.333 0.202
O1 C1 #7 C2 #8 H1 6 3 1 5 0 -61.123 -0.478 0.000 -0.624 0.330
O2 C1 #7 O1 #1 H5 7 3 6 24 0 5.586 1.660 1.662 6.152 -0.058
O2 C1 #7 C2 #8 O3 7 3 1 6 0 -0.387 -0.534 -0.395 0.730 -0.139
O2 C1 #7 C2 #8 C3 7 3 1 1 0 -125.847 0.580 0.825 0.139 0.325
O2 C1 #7 C2 #8 H1 7 3 1 5 0 114.579 -0.669 0.659 -1.407 0.308
O3 C2 #8 C3 #9 O4 6 1 1 6 0 -63.269 1.417 0.408 1.397 0.961
O3 C2 #8 C3 #9 C4 6 1 1 41 0 58.774 0.000 0.000 0.000 0.300
O3 C2 #8 C3 #9 H2 6 1 1 5 0 177.709 0.002 -0.654 1.072 0.279
O4 C3 #9 C2 #8 C1 6 1 1 3 0 62.059 -0.521 -0.679 -0.029 0.000
O4 C3 #9 C2 #8 H1 6 1 1 5 0 178.509 0.001 -0.654 1.072 0.279
O4 C3 #9 C4 #10 O5 6 1 41 32 0 137.174 0.277 0.000 0.600 0.000
O4 C3 #9 C4 #10 O6 6 1 41 32 0 -39.742 0.245 0.000 0.600 0.000
O5 C4 #10 C3 #9 C2 32 41 1 1 0 12.737 0.061 0.000 1.263 0.000
O5 C4 #10 C3 #9 H2 32 41 1 5 0 -108.284 -0.096 0.000 0.000 -0.106
O6 C4 #10 C3 #9 C2 32 41 1 1 0 -164.179 0.094 0.000 1.263 0.000
O6 C4 #10 C3 #9 H2 32 41 1 5 0 74.799 -0.015 0.000 0.000 -0.106
C1 C2 #8 O3 #3 H3 3 1 6 21 0 176.354 -0.006 -1.652 -1.660 0.283
C1 C2 #8 C3 #9 C4 3 1 1 41 0 -175.898 0.003 0.000 0.000 0.300
C1 C2 #8 C3 #9 H2 3 1 1 5 0 -56.963 -0.157 -0.256 0.058 0.000
C2 C1 #7 O1 #1 H5 1 3 6 24 0 -178.230 0.003 -1.166 5.078 -0.545
C2 C3 #9 O4 #4 H4 1 1 6 21 0 146.728 0.220 0.000 0.270 0.237
C3 C2 #8 O3 #3 H3 1 1 6 21 0 -59.137 0.199 0.000 0.270 0.237
C4 C3 #9 O4 #4 H4 41 1 6 21 0 23.198 0.135 0.000 0.000 0.200
C4 C3 #9 C2 #8 H1 41 1 1 5 0 -59.448 0.000 0.000 0.000 -0.141
H1 C2 #8 O3 #3 H3 5 1 6 21 0 61.735 0.226 0.596 -0.276 0.346
H1 C2 #8 C3 #9 H2 5 1 1 5 0 59.487 -0.815 0.284 -1.386 0.314
H2 C3 #9 O4 #4 H4 5 1 6 21 0 -91.813 0.202 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 1.7115
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
57.028 9.779 22.394 -12.615 45.537 1.711
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 3.655 -0.074 0.054 -0.128 29.714 3.558 0.076
O3 #3 O2 #2 2.846 0.387 0.999 -0.612 33.333 3.526 0.076
O4 #4 O1 #1 3.493 -0.076 0.097 -0.172 41.433 3.558 0.076
O4 #4 O2 #2 3.681 -0.071 0.044 -0.115 34.502 3.526 0.076
O4 #4 O3 #3 2.976 0.184 0.672 -0.487 38.058 3.558 0.076
O5 #5 O3 #3 2.832 0.570 1.278 -0.708 70.507 3.590 0.076
O5 #5 O4 #4 3.477 -0.073 0.114 -0.188 43.216 3.590 0.076
O6 #6 O3 #3 4.023 -0.055 0.017 -0.072 49.901 3.590 0.076
O6 #6 O4 #4 2.660 1.383 2.441 -1.059 56.235 3.590 0.076
C1 #7 O4 #4 2.985 0.538 1.180 -0.642 -36.776 3.799 0.067
C1 #7 O5 #5 4.209 -0.053 0.020 -0.073 -46.246 3.823 0.068
C2 #8 O5 #5 2.703 2.015 3.252 -1.237 -27.765 3.795 0.069
C2 #8 O6 #6 3.654 -0.065 0.111 -0.177 -20.633 3.795 0.069
C3 #9 O1 #1 2.908 0.719 1.450 -0.731 -9.521 3.771 0.068
C3 #9 O2 #2 3.540 -0.057 0.136 -0.193 -6.880 3.747 0.067
C4 #10 O1 #1 4.323 -0.045 0.012 -0.057 -44.723 3.799 0.067
C4 #10 O3 #3 2.959 0.613 1.291 -0.678 -50.985 3.799 0.067
C4 #10 C1 #7 3.889 -0.067 0.092 -0.159 37.752 3.984 0.068
H1 #11 O1 #1 2.635 0.245 0.564 -0.319 0.000 3.325 0.035
H1 #11 O2 #2 3.090 -0.030 0.077 -0.107 0.000 3.280 0.036
H1 #11 O4 #4 3.424 -0.034 0.024 -0.058 0.000 3.325 0.035
H1 #11 O5 #5 2.564 0.437 0.840 -0.403 0.000 3.368 0.034
H1 #11 C4 #10 2.785 0.317 0.624 -0.307 0.000 3.633 0.027
H2 #12 O1 #1 2.585 0.332 0.693 -0.361 0.000 3.325 0.035
H2 #12 O3 #3 3.400 -0.035 0.026 -0.061 0.000 3.325 0.035
H2 #12 O5 #5 3.012 -0.004 0.138 -0.143 0.000 3.368 0.034
H2 #12 O6 #6 2.727 0.164 0.436 -0.271 0.000 3.368 0.034
H2 #12 C1 #7 2.736 0.404 0.748 -0.344 0.000 3.633 0.027
H2 #12 H1 #11 2.518 0.036 0.163 -0.126 0.000 2.970 0.022
H3 #13 O5 #5 2.087 0.045 0.164 -0.119 -55.947 2.494 0.019
H3 #13 C1 #7 3.256 -0.033 0.039 -0.071 19.861 3.299 0.033
H3 #13 C3 #9 2.555 0.297 0.628 -0.331 6.655 3.276 0.033
H3 #13 C4 #10 2.493 0.461 0.863 -0.402 47.324 3.299 0.033
H3 #13 H1 #11 2.221 0.138 0.324 -0.186 0.000 2.792 0.021
H4 #14 O6 #6 2.013 0.094 0.244 -0.150 -57.936 2.494 0.019
H4 #14 C2 #8 3.201 -0.033 0.044 -0.077 10.448 3.276 0.033
H4 #14 C4 #10 2.259 1.458 2.211 -0.753 39.083 3.299 0.033
H4 #14 H2 #12 2.444 0.009 0.109 -0.101 0.000 2.792 0.021
H5 #15 O2 #2 2.139 0.008 0.098 -0.090 -32.423 2.443 0.019
H5 #15 C2 #8 3.198 -0.032 0.045 -0.077 13.076 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE 981051405
New Structure Name/Conformational Index: AMPTRB10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 7 5
EXOCYCLIC MULT BOND 14 1
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C2 #2 CB N2 #3 NC=N N3 #4 NPYD
C4 #5 CB N4 #6 NC=C C41 #7 CB N5 #8 NPYD
C6 #9 CB C61 #10 CR C7 #11 CB C71 #12 CR
N8 #13 NPYD C81 #14 CB H1 #15 HPD+ H21 #16 HNCN
H22 #17 HNCN H41 #18 HNCC H42 #19 HNCC H61 #20 HC
H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC
H73 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C2 #2 37 N2 #3 40 N3 #4 38
C4 #5 37 N4 #6 40 C41 #7 37 N5 #8 38
C6 #9 37 C61 #10 1 C7 #11 37 C71 #12 1
N8 #13 38 C81 #14 37 H1 #15 36 H21 #16 28
H22 #17 28 H41 #18 28 H42 #19 28 H61 #20 5
H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5
H73 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C2 #2 0.000 N2 #3 0.000 N3 #4 0.000
C4 #5 0.000 N4 #6 0.000 C41 #7 0.000 N5 #8 0.000
C6 #9 0.000 C61 #10 0.000 C7 #11 0.000 C71 #12 0.000
N8 #13 0.000 C81 #14 0.000 H1 #15 0.000 H21 #16 0.000
H22 #17 0.000 H41 #18 0.000 H42 #19 0.000 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C2 #2 0.771 N2 #3 -0.900 N3 #4 -0.620
C4 #5 0.410 N4 #6 -0.900 C41 #7 0.310 N5 #8 -0.620
C6 #9 0.167 C61 #10 0.143 C7 #11 0.167 C71 #12 0.143
N8 #13 -0.620 C81 #14 0.671 H1 #15 0.457 H21 #16 0.400
H22 #17 0.400 H41 #18 0.400 H42 #19 0.400 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -18.73260
Bond Stretching 2.42543
Angle Bending 9.35264
Out-of-Plane Bending 0.96171
Stretch-Bend 0.97886
Bond Torsion
Rotatable Bonds 7.52343
Ring Bonds 0.22414
Total Torsion 7.74757
Nonbonded
vdW Repulsion 49.73464
vdW Attraction -23.37950
Net vdW 26.35514
Electrostatic -66.55396
RMS gradient = 4.00E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 58 37 0 1.321 1.326 -0.005 0.015 7.432
N1 #1 C81 #14 58 37 0 1.335 1.326 0.009 0.043 7.432
N1 #1 H1 #15 58 36 0 1.010 1.019 -0.009 0.043 6.610
C2 #2 N2 #3 37 40 0 1.376 1.398 -0.022 0.224 6.168
C2 #2 N3 #4 37 38 0 1.334 1.333 0.001 0.000 5.737
N2 #3 H21 #16 40 28 0 1.012 1.018 -0.006 0.017 6.576
N2 #3 H22 #17 40 28 0 1.021 1.018 0.003 0.003 6.576
N3 #4 C4 #5 38 37 0 1.347 1.333 0.014 0.075 5.737
C4 #5 N4 #6 37 40 0 1.393 1.398 -0.005 0.011 6.168
C4 #5 C41 #7 37 37 0 1.401 1.374 0.027 0.271 5.573
N4 #6 H41 #18 40 28 0 1.015 1.018 -0.003 0.004 6.576
N4 #6 H42 #19 40 28 0 1.018 1.018 0.000 0.000 6.576
C41 #7 N5 #8 37 38 0 1.359 1.333 0.026 0.262 5.737
C41 #7 C81 #14 37 37 0 1.402 1.374 0.028 0.305 5.573
N5 #8 C6 #9 38 37 0 1.358 1.333 0.025 0.248 5.737
C6 #9 C61 #10 37 1 0 1.500 1.486 0.014 0.068 4.957
C6 #9 C7 #11 37 37 0 1.394 1.374 0.020 0.158 5.573
C61 #10 H61 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C61 #10 H62 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C61 #10 H63 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #11 C71 #12 37 1 0 1.501 1.486 0.015 0.077 4.957
C7 #11 N8 #13 37 38 0 1.363 1.333 0.030 0.343 5.737
C71 #12 H71 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C71 #12 H72 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C71 #12 H73 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
N8 #13 C81 #14 38 37 0 1.358 1.333 0.025 0.253 5.737
TOTAL BOND STRAIN ENERGY = 2.4254
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C81 37 58 37 0 122.119 122.710 -0.591 0.008 0.996
C2 N1 #1 H1 37 58 36 0 120.600 118.713 1.887 0.050 0.650
C81 N1 #1 H1 37 58 36 0 117.239 118.713 -1.474 0.031 0.650
N1 C2 #2 N2 58 37 40 0 118.972 119.417 -0.445 0.005 1.103
N1 C2 #2 N3 58 37 38 0 122.960 128.362 -5.402 0.650 0.979
N2 C2 #2 N3 40 37 38 0 118.056 123.755 -5.699 0.758 1.024
C2 N2 #3 H21 37 40 28 0 119.132 110.288 8.844 1.065 0.662
C2 N2 #3 H22 37 40 28 0 110.324 110.288 0.036 0.000 0.662
H21 N2 #3 H22 28 40 28 0 112.989 109.160 3.829 0.175 0.560
C2 N3 #4 C4 37 38 37 0 116.507 115.406 1.101 0.029 1.085
N3 C4 #5 N4 38 37 40 0 115.499 123.755 -8.256 1.618 1.024
N3 C4 #5 C41 38 37 37 0 123.859 126.139 -2.280 0.069 0.596
N4 C4 #5 C41 40 37 37 0 120.458 121.633 -1.175 0.032 1.045
C4 N4 #6 H41 37 40 28 0 113.130 110.288 2.842 0.115 0.662
C4 N4 #6 H42 37 40 28 0 114.298 110.288 4.010 0.227 0.662
H41 N4 #6 H42 28 40 28 0 114.315 109.160 5.155 0.315 0.560
C4 C41 #7 N5 37 37 38 0 123.834 126.139 -2.305 0.071 0.596
C4 C41 #7 C81 37 37 37 0 115.387 119.977 -4.590 0.319 0.669
N5 C41 #7 C81 38 37 37 0 120.774 126.139 -5.365 0.390 0.596
C41 N5 #8 C6 37 38 37 0 118.187 115.406 2.781 0.180 1.085
N5 C6 #9 C61 38 37 1 0 116.706 118.432 -1.726 0.066 0.992
N5 C6 #9 C7 38 37 37 0 120.895 126.139 -5.244 0.372 0.596
C61 C6 #9 C7 1 37 37 0 122.399 120.419 1.980 0.068 0.803
C6 C61 #10 H61 37 1 5 0 110.436 109.491 0.945 0.012 0.627
C6 C61 #10 H62 37 1 5 0 110.697 109.491 1.206 0.020 0.627
C6 C61 #10 H63 37 1 5 0 110.437 109.491 0.946 0.012 0.627
H61 C61 #10 H62 5 1 5 0 107.858 108.836 -0.978 0.011 0.516
H61 C61 #10 H63 5 1 5 0 109.479 108.836 0.643 0.005 0.516
H62 C61 #10 H63 5 1 5 0 107.856 108.836 -0.980 0.011 0.516
C6 C7 #11 C71 37 37 1 0 121.921 120.419 1.502 0.039 0.803
C6 C7 #11 N8 37 37 38 0 121.355 126.139 -4.784 0.309 0.596
C71 C7 #11 N8 1 37 38 0 116.724 118.432 -1.708 0.064 0.992
C7 C71 #12 H71 37 1 5 0 110.654 109.491 1.163 0.018 0.627
C7 C71 #12 H72 37 1 5 0 110.440 109.491 0.949 0.012 0.627
C7 C71 #12 H73 37 1 5 0 110.440 109.491 0.949 0.012 0.627
H71 C71 #12 H72 5 1 5 0 107.858 108.836 -0.978 0.011 0.516
H71 C71 #12 H73 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
H72 C71 #12 H73 5 1 5 0 109.511 108.836 0.675 0.005 0.516
C7 N8 #13 C81 37 38 37 0 117.618 115.406 2.212 0.115 1.085
N1 C81 #14 C41 58 37 37 0 119.165 120.052 -0.887 0.018 1.014
N1 C81 #14 N8 58 37 38 0 119.667 128.362 -8.695 1.721 0.979
C41 C81 #14 N8 37 37 38 0 121.168 126.139 -4.971 0.334 0.596
TOTAL ANGLE STRAIN ENERGY = 9.3526
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C81 37 58 37 0 122.119 -0.591 -0.005 0.002 0.300
C81 N1 #1 C2 37 58 37 0 122.119 -0.591 0.009 -0.004 0.300
C2 N1 #1 H1 37 58 36 0 120.600 1.887 -0.005 -0.008 0.300
H1 N1 #1 C2 36 58 37 0 120.600 1.887 -0.009 -0.004 0.100
C81 N1 #1 H1 37 58 36 0 117.239 -1.474 0.009 -0.010 0.300
H1 N1 #1 C81 36 58 37 0 117.239 -1.474 -0.009 0.003 0.100
N1 C2 #2 N2 58 37 40 0 118.972 -0.445 -0.005 0.002 0.300
N2 C2 #2 N1 40 37 58 0 118.972 -0.445 -0.022 0.007 0.300
N1 C2 #2 N3 58 37 38 0 122.960 -5.402 -0.005 0.022 0.300
N3 C2 #2 N1 38 37 58 0 122.960 -5.402 0.001 -0.004 0.300
N2 C2 #2 N3 40 37 38 0 118.056 -5.699 -0.022 0.094 0.300
N3 C2 #2 N2 38 37 40 0 118.056 -5.699 0.001 -0.005 0.300
C2 N2 #3 H21 37 40 28 0 119.132 8.844 -0.022 -0.206 0.423
H21 N2 #3 C2 28 40 37 0 119.132 8.844 -0.006 -0.025 0.186
C2 N2 #3 H22 37 40 28 0 110.324 0.036 -0.022 -0.001 0.423
H22 N2 #3 C2 28 40 37 0 110.324 0.036 0.003 0.000 0.186
H21 N2 #3 H22 28 40 28 0 112.989 3.829 -0.006 -0.005 0.094
H22 N2 #3 H21 28 40 28 0 112.989 3.829 0.003 0.002 0.094
C2 N3 #4 C4 37 38 37 0 116.507 1.101 0.001 -0.001 -0.342
C4 N3 #4 C2 37 38 37 0 116.507 1.101 0.014 -0.013 -0.342
N3 C4 #5 N4 38 37 40 0 115.499 -8.256 0.014 -0.085 0.300
N4 C4 #5 N3 40 37 38 0 115.499 -8.256 -0.005 0.031 0.300
N3 C4 #5 C41 38 37 37 0 123.859 -2.280 0.014 0.037 -0.466
C41 C4 #5 N3 37 37 38 0 123.859 -2.280 0.027 0.065 -0.424
N4 C4 #5 C41 40 37 37 0 120.458 -1.175 -0.005 0.013 0.901
C41 C4 #5 N4 37 37 40 0 120.458 -1.175 0.027 -0.034 0.429
C4 N4 #6 H41 37 40 28 0 113.130 2.842 -0.005 -0.015 0.423
H41 N4 #6 C4 28 40 37 0 113.130 2.842 -0.003 -0.004 0.186
C4 N4 #6 H42 37 40 28 0 114.298 4.010 -0.005 -0.021 0.423
H42 N4 #6 C4 28 40 37 0 114.298 4.010 0.000 -0.001 0.186
H41 N4 #6 H42 28 40 28 0 114.315 5.155 -0.003 -0.003 0.094
H42 N4 #6 H41 28 40 28 0 114.315 5.155 0.000 0.000 0.094
C4 C41 #7 N5 37 37 38 0 123.834 -2.305 0.027 0.066 -0.424
N5 C41 #7 C4 38 37 37 0 123.834 -2.305 0.026 0.070 -0.466
C4 C41 #7 C81 37 37 37 0 115.387 -4.590 0.027 0.126 -0.411
C81 C41 #7 C4 37 37 37 0 115.387 -4.590 0.028 0.134 -0.411
N5 C41 #7 C81 38 37 37 0 120.774 -5.365 0.026 0.162 -0.466
C81 C41 #7 N5 37 37 38 0 120.774 -5.365 0.028 0.162 -0.424
C41 N5 #8 C6 37 38 37 0 118.187 2.781 0.026 -0.062 -0.342
C6 N5 #8 C41 37 38 37 0 118.187 2.781 0.025 -0.060 -0.342
N5 C6 #9 C61 38 37 1 0 116.706 -1.726 0.025 -0.033 0.300
C61 C6 #9 N5 1 37 38 0 116.706 -1.726 0.014 -0.018 0.300
N5 C6 #9 C7 38 37 37 0 120.895 -5.244 0.025 0.154 -0.466
C7 C6 #9 N5 37 37 38 0 120.895 -5.244 0.020 0.113 -0.424
C61 C6 #9 C7 1 37 37 0 122.399 1.980 0.014 0.034 0.485
C7 C6 #9 C61 37 37 1 0 122.399 1.980 0.020 0.031 0.311
C6 C61 #10 H61 37 1 5 0 110.436 0.945 0.014 0.010 0.287
H61 C61 #10 C6 5 1 37 0 110.436 0.945 0.001 0.000 0.074
C6 C61 #10 H62 37 1 5 0 110.697 1.206 0.014 0.012 0.287
H62 C61 #10 C6 5 1 37 0 110.697 1.206 0.002 0.000 0.074
C6 C61 #10 H63 37 1 5 0 110.437 0.946 0.014 0.010 0.287
H63 C61 #10 C6 5 1 37 0 110.437 0.946 0.001 0.000 0.074
H61 C61 #10 H62 5 1 5 0 107.858 -0.978 0.001 0.000 0.115
H62 C61 #10 H61 5 1 5 0 107.858 -0.978 0.002 -0.001 0.115
H61 C61 #10 H63 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H63 C61 #10 H61 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H62 C61 #10 H63 5 1 5 0 107.856 -0.980 0.002 -0.001 0.115
H63 C61 #10 H62 5 1 5 0 107.856 -0.980 0.001 0.000 0.115
C6 C7 #11 C71 37 37 1 0 121.921 1.502 0.020 0.024 0.311
C71 C7 #11 C6 1 37 37 0 121.921 1.502 0.015 0.027 0.485
C6 C7 #11 N8 37 37 38 0 121.355 -4.784 0.020 0.103 -0.424
N8 C7 #11 C6 38 37 37 0 121.355 -4.784 0.030 0.166 -0.466
C71 C7 #11 N8 1 37 38 0 116.724 -1.708 0.015 -0.019 0.300
N8 C7 #11 C71 38 37 1 0 116.724 -1.708 0.030 -0.038 0.300
C7 C71 #12 H71 37 1 5 0 110.654 1.163 0.015 0.012 0.287
H71 C71 #12 C7 5 1 37 0 110.654 1.163 0.002 0.000 0.074
C7 C71 #12 H72 37 1 5 0 110.440 0.949 0.015 0.010 0.287
H72 C71 #12 C7 5 1 37 0 110.440 0.949 0.001 0.000 0.074
C7 C71 #12 H73 37 1 5 0 110.440 0.949 0.015 0.010 0.287
H73 C71 #12 C7 5 1 37 0 110.440 0.949 0.001 0.000 0.074
H71 C71 #12 H72 5 1 5 0 107.858 -0.978 0.002 -0.001 0.115
H72 C71 #12 H71 5 1 5 0 107.858 -0.978 0.001 0.000 0.115
H71 C71 #12 H73 5 1 5 0 107.863 -0.973 0.002 -0.001 0.115
H73 C71 #12 H71 5 1 5 0 107.863 -0.973 0.001 0.000 0.115
H72 C71 #12 H73 5 1 5 0 109.511 0.675 0.001 0.000 0.115
H73 C71 #12 H72 5 1 5 0 109.511 0.675 0.001 0.000 0.115
C7 N8 #13 C81 37 38 37 0 117.618 2.212 0.030 -0.056 -0.342
C81 N8 #13 C7 37 38 37 0 117.618 2.212 0.025 -0.048 -0.342
N1 C81 #14 C41 58 37 37 0 119.165 -0.887 0.009 -0.006 0.300
C41 C81 #14 N1 37 37 58 0 119.165 -0.887 0.028 -0.019 0.300
N1 C81 #14 N8 58 37 38 0 119.667 -8.695 0.009 -0.059 0.300
N8 C81 #14 N1 38 37 58 0 119.667 -8.695 0.025 -0.166 0.300
C41 C81 #14 N8 37 37 38 0 121.168 -4.971 0.028 0.150 -0.424
N8 C81 #14 C41 38 37 37 0 121.168 -4.971 0.025 0.148 -0.466
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9789
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C81 H1 #15 37 58 37 36 -2.101 0.002 0.025
C2 N1 H1 C81 #14 37 58 36 37 2.067 0.002 0.025
C81 N1 H1 C2 #2 37 58 36 37 -2.001 0.002 0.025
N1 C2 N2 N3 #4 58 37 40 38 -1.085 0.001 0.035
N1 C2 N3 N2 #3 58 37 38 40 1.131 0.001 0.035
N2 C2 N3 N1 #1 40 37 38 58 -1.076 0.001 0.035
C2 N2 H21 H22 #17 37 40 28 28 43.215 0.164 0.004
C2 N2 H22 H21 #16 37 40 28 28 -39.630 0.138 0.004
H21 N2 H22 C2 #2 28 40 28 37 40.521 0.144 0.004
N3 C4 N4 C41 #7 38 37 40 37 4.081 0.013 0.035
N3 C4 C41 N4 #6 38 37 37 40 -4.436 0.015 0.035
N4 C4 C41 N3 #4 40 37 37 38 4.274 0.014 0.035
C4 N4 H41 H42 #19 37 40 28 28 -41.664 0.152 0.004
C4 N4 H42 H41 #18 37 40 28 28 42.124 0.156 0.004
H41 N4 H42 C4 #5 28 40 28 37 -42.131 0.156 0.004
C4 C41 N5 C81 #14 37 37 38 37 -0.728 0.000 0.035
C4 C41 C81 N5 #8 37 37 37 38 0.670 0.000 0.035
N5 C41 C81 C4 #5 38 37 37 37 -0.704 0.000 0.035
N5 C6 C61 C7 #11 38 37 1 37 0.000 0.000 0.035
N5 C6 C7 C61 #10 38 37 37 1 0.000 0.000 0.035
C61 C6 C7 N5 #8 1 37 37 38 0.000 0.000 0.035
C6 C7 C71 N8 #13 37 37 1 38 0.000 0.000 0.035
C6 C7 N8 C71 #12 37 37 38 1 0.000 0.000 0.035
C71 C7 N8 C6 #9 1 37 38 37 0.000 0.000 0.035
N1 C81 C41 N8 #13 58 37 37 38 -0.111 0.000 0.035
N1 C81 N8 C41 #7 58 37 38 37 0.112 0.000 0.035
C41 C81 N8 N1 #1 37 37 38 58 -0.114 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.9617
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N2 #3 H21 58 37 40 28 0 -40.600 1.694 0.000 4.000 0.000
N1 C2 #2 N2 #3 H22 58 37 40 28 0 -173.697 0.048 0.000 4.000 0.000
N1 C2 #2 N3 #4 C4 58 37 38 37 0 0.403 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 C4 58 37 37 37 0 0.378 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 N5 58 37 37 38 0 179.598 0.000 0.000 7.000 0.000
N1 C81 #14 N8 #13 C7 58 37 38 37 0 179.981 0.000 0.000 7.000 0.000
C2 N1 #1 C81 #14 C41 37 58 37 37 0 -0.287 0.000 0.000 6.000 0.000
C2 N1 #1 C81 #14 N8 37 58 37 38 0 179.585 0.000 0.000 6.000 0.000
C2 N3 #4 C4 #5 N4 37 38 37 40 0 174.801 0.057 0.000 7.000 0.000
C2 N3 #4 C4 #5 C41 37 38 37 37 0 -0.283 0.000 0.000 7.000 0.000
N2 C2 #2 N1 #1 C81 40 37 58 37 0 -178.832 0.002 0.000 6.000 0.000
N2 C2 #2 N1 #1 H1 40 37 58 36 0 -1.273 0.003 0.000 6.000 0.000
N2 C2 #2 N3 #4 C4 40 37 38 37 0 179.121 0.002 0.000 7.000 0.000
N3 C2 #2 N1 #1 C81 38 37 58 37 0 -0.125 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 38 37 58 36 0 177.434 0.012 0.000 6.000 0.000
N3 C2 #2 N2 #3 H21 38 37 40 28 0 140.629 1.610 0.000 4.000 0.000
N3 C2 #2 N2 #3 H22 38 37 40 28 0 7.533 0.069 0.000 4.000 0.000
N3 C4 #5 N4 #6 H41 38 37 40 28 0 11.084 0.148 0.000 4.000 0.000
N3 C4 #5 N4 #6 H42 38 37 40 28 0 144.250 1.365 0.000 4.000 0.000
N3 C4 #5 C41 #7 N5 38 37 37 38 0 -179.290 0.001 0.000 7.000 0.000
N3 C4 #5 C41 #7 C81 38 37 37 37 0 -0.096 0.000 0.000 7.000 0.000
C4 C41 #7 N5 #8 C6 37 37 38 37 0 179.723 0.000 0.000 7.000 0.000
C4 C41 #7 C81 #14 N8 37 37 37 38 0 -179.492 0.001 0.000 7.000 0.000
N4 C4 #5 C41 #7 N5 40 37 37 38 0 5.858 0.073 0.000 7.000 0.000
N4 C4 #5 C41 #7 C81 40 37 37 37 0 -174.948 0.054 0.000 7.000 0.000
C41 C4 #5 N4 #6 H41 37 37 40 28 0 -173.652 0.126 0.715 2.628 3.355
C41 C4 #5 N4 #6 H42 37 37 40 28 0 -40.486 2.539 0.715 2.628 3.355
C41 N5 #8 C6 #9 C61 37 38 37 1 0 179.566 0.000 0.000 7.000 0.000
C41 N5 #8 C6 #9 C7 37 38 37 37 0 -0.463 0.000 0.000 7.000 0.000
C41 C81 #14 N1 #1 H1 37 37 58 36 0 -177.923 0.008 0.000 6.000 0.000
C41 C81 #14 N8 #13 C7 37 37 38 37 0 -0.149 0.000 0.000 7.000 0.000
N5 C41 #7 C81 #14 N8 38 37 37 38 0 -0.272 0.000 0.000 7.000 0.000
N5 C6 #9 C61 #10 H61 38 37 1 5 0 119.330 0.200 0.000 0.000 0.200
N5 C6 #9 C61 #10 H62 38 37 1 5 0 -0.051 0.200 0.000 0.000 0.200
N5 C6 #9 C61 #10 H63 38 37 1 5 0 -119.430 0.200 0.000 0.000 0.200
N5 C6 #9 C7 #11 C71 38 37 37 1 0 -179.923 0.000 0.000 7.000 0.000
N5 C6 #9 C7 #11 N8 38 37 37 38 0 0.047 0.000 0.000 7.000 0.000
C6 N5 #8 C41 #7 C81 37 38 37 37 0 0.571 0.001 0.000 7.000 0.000
C6 C7 #11 C71 #12 H71 37 37 1 5 0 -180.000 0.000 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H72 37 37 1 5 0 60.645 -0.319 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H73 37 37 1 5 0 -60.638 -0.319 0.000 -0.420 0.391
C6 C7 #11 N8 #13 C81 37 37 38 37 0 0.259 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 C71 1 37 37 1 0 0.047 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 N8 1 37 37 38 0 -179.983 0.000 0.000 7.000 0.000
C7 C6 #9 C61 #10 H61 37 37 1 5 0 -60.640 -0.319 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H62 37 37 1 5 0 179.978 0.000 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H63 37 37 1 5 0 60.599 -0.319 0.000 -0.420 0.391
C71 C7 #11 N8 #13 C81 1 37 38 37 0 -179.769 0.000 0.000 7.000 0.000
N8 C7 #11 C71 #12 H71 38 37 1 5 0 0.029 0.200 0.000 0.000 0.200
N8 C7 #11 C71 #12 H72 38 37 1 5 0 -119.327 0.200 0.000 0.000 0.200
N8 C7 #11 C71 #12 H73 38 37 1 5 0 119.391 0.200 0.000 0.000 0.200
N8 C81 #14 N1 #1 H1 38 37 58 36 0 1.948 0.007 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.7476
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-32.675 26.355 49.735 -23.379 -66.554 7.523
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 N1 #1 2.655 3.672 5.402 -1.730 -6.756 3.975 0.064
C4 #5 N2 #3 3.539 0.036 0.365 -0.330 -25.609 4.055 0.068
N4 #6 N1 #1 4.044 -0.062 0.031 -0.093 13.066 3.791 0.071
N4 #6 C2 #2 3.529 0.041 0.377 -0.335 -48.282 4.055 0.068
C41 #7 C2 #2 2.723 5.069 7.254 -2.185 21.469 4.193 0.068
C41 #7 N2 #3 4.099 -0.067 0.059 -0.127 -22.333 4.055 0.068
N5 #8 N1 #1 3.605 -0.070 0.103 -0.173 7.562 3.708 0.072
N5 #8 C2 #2 4.081 -0.064 0.050 -0.114 -38.422 3.995 0.065
N5 #8 N3 #4 3.675 -0.072 0.089 -0.161 25.703 3.735 0.072
N5 #8 N4 #6 2.867 1.092 2.005 -0.913 47.646 3.816 0.072
C6 #9 N1 #1 4.053 -0.063 0.050 -0.113 -2.412 3.975 0.064
C6 #9 C4 #5 3.647 0.043 0.379 -0.336 4.599 4.193 0.068
C6 #9 N4 #6 4.222 -0.064 0.040 -0.104 -11.649 4.055 0.068
C61 #10 C41 #7 3.687 -0.023 0.232 -0.256 2.965 4.075 0.067
C7 #11 N1 #1 3.554 -0.008 0.259 -0.266 -2.059 3.975 0.064
C7 #11 C2 #2 4.652 -0.051 0.018 -0.069 9.067 4.193 0.068
C7 #11 C4 #5 4.112 -0.067 0.087 -0.154 5.446 4.193 0.068
C7 #11 C41 #7 2.716 5.187 7.406 -2.220 4.648 4.193 0.068
C71 #12 C41 #7 4.217 -0.064 0.043 -0.106 3.462 4.075 0.067
C71 #12 N5 #8 3.778 -0.068 0.085 -0.154 -5.788 3.843 0.069
C71 #12 C61 #10 2.992 0.888 1.693 -0.804 1.686 3.938 0.068
N8 #13 C2 #2 3.553 0.000 0.280 -0.281 -33.040 3.995 0.065
N8 #13 N3 #4 4.114 -0.056 0.021 -0.077 30.658 3.735 0.072
N8 #13 C4 #5 3.635 -0.029 0.213 -0.242 -17.179 3.995 0.065
N8 #13 N5 #8 2.801 1.128 2.058 -0.931 33.584 3.735 0.072
N8 #13 C61 #10 3.789 -0.069 0.082 -0.151 -5.772 3.843 0.069
C81 #14 N2 #3 3.567 0.019 0.332 -0.313 -41.583 4.055 0.068
C81 #14 N3 #4 2.756 2.699 4.133 -1.435 -36.921 3.995 0.065
C81 #14 N4 #6 3.662 -0.022 0.242 -0.264 -40.517 4.055 0.068
C81 #14 C6 #9 2.718 5.152 7.361 -2.209 10.053 4.193 0.068
C81 #14 C61 #10 4.218 -0.063 0.043 -0.106 7.492 4.075 0.067
C81 #14 C71 #12 3.686 -0.023 0.233 -0.256 6.419 4.075 0.067
H1 #15 N2 #3 2.524 -0.017 0.025 -0.042 -39.804 2.602 0.017
H1 #15 C4 #5 3.665 -0.027 0.012 -0.039 16.751 3.403 0.031
H1 #15 C41 #7 3.264 -0.029 0.053 -0.082 10.646 3.403 0.031
H1 #15 N8 #13 2.486 -0.018 0.023 -0.041 -27.828 2.540 0.018
H21 #16 N1 #1 2.619 0.098 0.335 -0.237 -6.682 3.146 0.036
H21 #16 H1 #15 2.485 -0.019 0.041 -0.060 23.941 2.614 0.022
H22 #17 N1 #1 3.173 -0.036 0.032 -0.068 -5.533 3.146 0.036
H22 #17 N3 #4 2.372 -0.014 0.042 -0.056 -25.498 2.540 0.018
H22 #17 C4 #5 3.712 -0.025 0.010 -0.035 14.477 3.403 0.031
H41 #18 N3 #4 2.397 -0.015 0.037 -0.052 -25.241 2.540 0.018
H41 #18 C41 #7 3.291 -0.030 0.048 -0.078 9.244 3.403 0.031
H42 #19 C41 #7 2.641 0.303 0.627 -0.324 11.477 3.403 0.031
H42 #19 N5 #8 2.638 -0.017 0.011 -0.028 -30.635 2.540 0.018
H61 #20 N5 #8 3.155 -0.017 0.098 -0.114 0.000 3.450 0.032
H61 #20 C7 #11 2.858 0.361 0.668 -0.308 0.000 3.793 0.025
H61 #20 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028
H62 #21 C41 #7 3.862 -0.024 0.019 -0.044 0.000 3.793 0.025
H62 #21 N5 #8 2.505 0.747 1.254 -0.507 0.000 3.450 0.032
H62 #21 C7 #11 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025
H63 #22 N5 #8 3.156 -0.017 0.098 -0.114 0.000 3.450 0.032
H63 #22 C7 #11 2.857 0.361 0.669 -0.308 0.000 3.793 0.025
H63 #22 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028
H71 #23 C6 #9 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025
H71 #23 N8 #13 2.507 0.737 1.240 -0.503 0.000 3.450 0.032
H71 #23 C81 #14 3.864 -0.024 0.019 -0.044 0.000 3.793 0.025
H72 #24 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025
H72 #24 C61 #10 2.969 0.093 0.289 -0.196 0.000 3.599 0.028
H72 #24 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H72 #24 H61 #20 2.547 0.025 0.142 -0.117 0.000 2.970 0.022
H72 #24 H63 #22 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022
H73 #25 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025
H73 #25 C61 #10 2.968 0.093 0.290 -0.196 0.000 3.599 0.028
H73 #25 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H73 #25 H61 #20 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022
H73 #25 H63 #22 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG 981051405
New Structure Name/Conformational Index: ARGIND11
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CO2M C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CGD+ H1 #7 HNR H3 #8 HC
H4 #9 HNR H6 #10 HC H7 #11 HC H9 #12 HC
H10 #13 HC H12 #14 HC H13 #15 HC H14 #16 HGD+
H15 #17 HGD+ H16 #18 HGD+ H17 #19 HGD+ H18 #20 HGD+
N1 #21 NR N2 #22 NGD+ N3 #23 NGD+ N4 #24 NGD+
O1 #25 O2CM O3 #26 O2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 41 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 57 H1 #7 23 H3 #8 5
H4 #9 23 H6 #10 5 H7 #11 5 H9 #12 5
H10 #13 5 H12 #14 5 H13 #15 5 H14 #16 36
H15 #17 36 H16 #18 36 H17 #19 36 H18 #20 36
N1 #21 8 N2 #22 56 N3 #23 56 N4 #24 56
O1 #25 32 O3 #26 32
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 H1 #7 0.000 H3 #8 0.000
H4 #9 0.000 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000
H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.000
H15 #17 0.000 H16 #18 0.000 H17 #19 0.000 H18 #20 0.000
N1 #21 0.000 N2 #22 0.333 N3 #23 0.333 N4 #24 0.333
O1 #25 -0.500 O3 #26 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.906 C2 #2 0.164 C3 #3 0.000 C4 #4 0.000
C5 #5 0.328 C6 #6 1.200 H1 #7 0.360 H3 #8 0.000
H4 #9 0.360 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000
H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.450
H15 #17 0.450 H16 #18 0.450 H17 #19 0.450 H18 #20 0.450
N1 #21 -0.990 N2 #22 -0.967 N3 #23 -0.844 N4 #24 -0.967
O1 #25 -0.900 O3 #26 -0.900
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -207.43597
Bond Stretching 4.94200
Angle Bending 10.43996
Out-of-Plane Bending 2.26776
Stretch-Bend 0.25017
Bond Torsion
Rotatable Bonds -2.46685
Ring Bonds 0.00000
Total Torsion -2.46685
Nonbonded
vdW Repulsion 50.73954
vdW Attraction -29.11000
Net vdW 21.62954
Electrostatic -244.49855
RMS gradient = 2.80E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 41 1 0 1.554 1.510 0.044 0.493 3.830
C1 #1 O1 #25 41 32 0 1.282 1.261 0.021 0.284 9.756
C1 #1 O3 #26 41 32 0 1.259 1.261 -0.002 0.003 9.756
C2 #2 C3 #3 1 1 0 1.539 1.508 0.031 0.271 4.258
C2 #2 H3 #8 1 5 0 1.097 1.093 0.004 0.004 4.766
C2 #2 N1 #21 1 8 0 1.491 1.451 0.040 0.549 5.084
C3 #3 C4 #4 1 1 0 1.544 1.508 0.036 0.371 4.258
C3 #3 H6 #10 1 5 0 1.097 1.093 0.004 0.007 4.766
C3 #3 H7 #11 1 5 0 1.099 1.093 0.006 0.013 4.766
C4 #4 C5 #5 1 1 0 1.534 1.508 0.026 0.190 4.258
C4 #4 H9 #12 1 5 0 1.098 1.093 0.005 0.008 4.766
C4 #4 H10 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H12 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H13 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 N3 #23 1 56 0 1.457 1.453 0.004 0.005 4.166
C6 #6 N2 #22 57 56 0 1.337 1.383 -0.046 0.680 4.137
C6 #6 N3 #23 57 56 0 1.337 1.383 -0.046 0.699 4.137
C6 #6 N4 #24 57 56 0 1.332 1.383 -0.051 0.875 4.137
H1 #7 N1 #21 23 8 0 1.029 1.019 0.010 0.046 6.490
H4 #9 N1 #21 23 8 0 1.023 1.019 0.004 0.007 6.490
H14 #16 N3 #23 36 56 0 1.032 1.017 0.015 0.108 6.490
H15 #17 N2 #22 36 56 0 1.007 1.017 -0.010 0.049 6.490
H16 #18 N2 #22 36 56 0 1.007 1.017 -0.010 0.045 6.490
H17 #19 N4 #24 36 56 0 1.035 1.017 0.018 0.150 6.490
H18 #20 N4 #24 36 56 0 1.004 1.017 -0.013 0.081 6.490
TOTAL BOND STRAIN ENERGY = 4.9420
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.502 114.689 0.813 0.017 1.209
C2 C1 #1 O3 1 41 32 0 117.771 114.689 3.082 0.246 1.209
O1 C1 #1 O3 32 41 32 0 126.016 130.600 -4.584 0.561 1.181
C1 C2 #2 C3 41 1 1 0 110.961 98.422 12.539 1.038 0.330
C1 C2 #2 H3 41 1 5 0 107.854 108.904 -1.050 0.013 0.525
C1 C2 #2 N1 41 1 8 0 110.182 103.868 6.314 1.031 1.234
C3 C2 #2 H3 1 1 5 0 108.682 110.549 -1.867 0.049 0.636
C3 C2 #2 N1 1 1 8 0 111.246 108.290 2.956 0.146 0.777
H3 C2 #2 N1 5 1 8 0 107.788 110.297 -2.509 0.092 0.653
C2 C3 #3 C4 1 1 1 0 118.020 109.608 8.413 1.243 0.851
C2 C3 #3 H6 1 1 5 0 109.536 110.549 -1.013 0.014 0.636
C2 C3 #3 H7 1 1 5 0 106.783 110.549 -3.766 0.203 0.636
C4 C3 #3 H6 1 1 5 0 109.260 110.549 -1.289 0.023 0.636
C4 C3 #3 H7 1 1 5 0 106.854 110.549 -3.695 0.195 0.636
H6 C3 #3 H7 5 1 5 0 105.640 108.836 -3.196 0.118 0.516
C3 C4 #4 C5 1 1 1 0 115.022 109.608 5.414 0.526 0.851
C3 C4 #4 H9 1 1 5 0 106.946 110.549 -3.603 0.185 0.636
C3 C4 #4 H10 1 1 5 0 111.252 110.549 0.703 0.007 0.636
C5 C4 #4 H9 1 1 5 0 106.579 110.549 -3.970 0.226 0.636
C5 C4 #4 H10 1 1 5 0 110.199 110.549 -0.350 0.002 0.636
H9 C4 #4 H10 5 1 5 0 106.308 108.836 -2.528 0.074 0.516
C4 C5 #5 H12 1 1 5 0 109.484 110.549 -1.065 0.016 0.636
C4 C5 #5 H13 1 1 5 0 109.271 110.549 -1.278 0.023 0.636
C4 C5 #5 N3 1 1 56 0 111.820 110.371 1.449 0.055 1.199
H12 C5 #5 H13 5 1 5 0 108.868 108.836 0.032 0.000 0.516
H12 C5 #5 N3 5 1 56 0 110.063 108.223 1.840 0.060 0.814
H13 C5 #5 N3 5 1 56 0 107.267 108.223 -0.956 0.016 0.814
N2 C6 #6 N3 56 57 56 0 121.930 120.010 1.920 0.107 1.342
N2 C6 #6 N4 56 57 56 0 119.006 120.010 -1.004 0.030 1.342
N3 C6 #6 N4 56 57 56 0 119.053 120.010 -0.957 0.027 1.342
C2 N1 #21 H1 1 8 23 0 105.072 109.062 -3.990 0.274 0.763
C2 N1 #21 H4 1 8 23 0 106.623 109.062 -2.439 0.101 0.763
H1 N1 #21 H4 23 8 23 0 101.555 105.998 -4.443 0.265 0.595
C6 N2 #22 H15 57 56 36 0 120.199 120.649 -0.450 0.003 0.646
C6 N2 #22 H16 57 56 36 0 120.207 120.649 -0.442 0.003 0.646
H15 N2 #22 H16 36 56 36 0 119.385 117.534 1.851 0.033 0.450
C5 N3 #23 C6 1 56 57 0 126.883 119.267 7.616 0.932 0.774
C5 N3 #23 H14 1 56 36 0 118.264 123.585 -5.321 0.304 0.472
C6 N3 #23 H14 57 56 36 0 111.088 120.649 -9.561 1.381 0.646
C6 N4 #24 H17 57 56 36 0 113.764 120.649 -6.885 0.703 0.646
C6 N4 #24 H18 57 56 36 0 123.007 120.649 2.358 0.077 0.646
H17 N4 #24 H18 36 56 36 0 116.135 117.534 -1.399 0.020 0.450
TOTAL ANGLE STRAIN ENERGY = 10.4400
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.502 0.813 0.044 0.045 0.503
O1 C1 #1 C2 32 41 1 0 115.502 0.813 0.021 0.039 0.943
C2 C1 #1 O3 1 41 32 0 117.771 3.082 0.044 0.172 0.503
O3 C1 #1 C2 32 41 1 0 117.771 3.082 -0.002 -0.016 0.943
O1 C1 #1 O3 32 41 32 0 126.016 -4.584 0.021 -0.154 0.652
O3 C1 #1 O1 32 41 32 0 126.016 -4.584 -0.002 0.016 0.652
C1 C2 #2 C3 41 1 1 0 110.961 12.539 0.044 0.071 0.051
C3 C2 #2 C1 1 1 41 0 110.961 12.539 0.031 0.118 0.122
C1 C2 #2 H3 41 1 5 0 107.854 -1.050 0.044 -0.014 0.118
H3 C2 #2 C1 5 1 41 0 107.854 -1.050 0.004 -0.001 0.093
C1 C2 #2 N1 41 1 8 0 110.182 6.314 0.044 0.210 0.300
N1 C2 #2 C1 8 1 41 0 110.182 6.314 0.040 0.192 0.300
C3 C2 #2 H3 1 1 5 0 108.682 -1.867 0.031 -0.033 0.227
H3 C2 #2 C3 5 1 1 0 108.682 -1.867 0.004 -0.001 0.070
C3 C2 #2 N1 1 1 8 0 111.246 2.956 0.031 0.031 0.136
N1 C2 #2 C3 8 1 1 0 111.246 2.956 0.040 0.084 0.282
H3 C2 #2 N1 5 1 8 0 107.788 -2.509 0.004 -0.001 0.027
N1 C2 #2 H3 8 1 5 0 107.788 -2.509 0.040 -0.091 0.358
C2 C3 #3 C4 1 1 1 0 118.020 8.413 0.031 0.133 0.206
C4 C3 #3 C2 1 1 1 0 118.020 8.413 0.036 0.157 0.206
C2 C3 #3 H6 1 1 5 0 109.536 -1.013 0.031 -0.018 0.227
H6 C3 #3 C2 5 1 1 0 109.536 -1.013 0.004 -0.001 0.070
C2 C3 #3 H7 1 1 5 0 106.783 -3.766 0.031 -0.066 0.227
H7 C3 #3 C2 5 1 1 0 106.783 -3.766 0.006 -0.004 0.070
C4 C3 #3 H6 1 1 5 0 109.260 -1.289 0.036 -0.026 0.227
H6 C3 #3 C4 5 1 1 0 109.260 -1.289 0.004 -0.001 0.070
C4 C3 #3 H7 1 1 5 0 106.854 -3.695 0.036 -0.076 0.227
H7 C3 #3 C4 5 1 1 0 106.854 -3.695 0.006 -0.004 0.070
H6 C3 #3 H7 5 1 5 0 105.640 -3.196 0.004 -0.004 0.115
H7 C3 #3 H6 5 1 5 0 105.640 -3.196 0.006 -0.006 0.115
C3 C4 #4 C5 1 1 1 0 115.022 5.414 0.036 0.101 0.206
C5 C4 #4 C3 1 1 1 0 115.022 5.414 0.026 0.072 0.206
C3 C4 #4 H9 1 1 5 0 106.946 -3.603 0.036 -0.074 0.227
H9 C4 #4 C3 5 1 1 0 106.946 -3.603 0.005 -0.003 0.070
C3 C4 #4 H10 1 1 5 0 111.252 0.703 0.036 0.014 0.227
H10 C4 #4 C3 5 1 1 0 111.252 0.703 0.002 0.000 0.070
C5 C4 #4 H9 1 1 5 0 106.579 -3.970 0.026 -0.058 0.227
H9 C4 #4 C5 5 1 1 0 106.579 -3.970 0.005 -0.003 0.070
C5 C4 #4 H10 1 1 5 0 110.199 -0.350 0.026 -0.005 0.227
H10 C4 #4 C5 5 1 1 0 110.199 -0.350 0.002 0.000 0.070
H9 C4 #4 H10 5 1 5 0 106.308 -2.528 0.005 -0.004 0.115
H10 C4 #4 H9 5 1 5 0 106.308 -2.528 0.002 -0.001 0.115
C4 C5 #5 H12 1 1 5 0 109.484 -1.065 0.026 -0.016 0.227
H12 C5 #5 C4 5 1 1 0 109.484 -1.065 0.002 0.000 0.070
C4 C5 #5 H13 1 1 5 0 109.271 -1.278 0.026 -0.019 0.227
H13 C5 #5 C4 5 1 1 0 109.271 -1.278 0.002 0.000 0.070
C4 C5 #5 N3 1 1 56 0 111.820 1.449 0.026 0.024 0.262
N3 C5 #5 C4 56 1 1 0 111.820 1.449 0.004 0.007 0.451
H12 C5 #5 H13 5 1 5 0 108.868 0.032 0.002 0.000 0.115
H13 C5 #5 H12 5 1 5 0 108.868 0.032 0.002 0.000 0.115
H12 C5 #5 N3 5 1 56 0 110.063 1.840 0.002 0.000 0.031
N3 C5 #5 H12 56 1 5 0 110.063 1.840 0.004 0.008 0.384
H13 C5 #5 N3 5 1 56 0 107.267 -0.956 0.002 0.000 0.031
N3 C5 #5 H13 56 1 5 0 107.267 -0.956 0.004 -0.004 0.384
N2 C6 #6 N3 56 57 56 0 121.930 1.920 -0.046 -0.095 0.431
N3 C6 #6 N2 56 57 56 0 121.930 1.920 -0.046 -0.096 0.431
N2 C6 #6 N4 56 57 56 0 119.006 -1.004 -0.046 0.050 0.431
N4 C6 #6 N2 56 57 56 0 119.006 -1.004 -0.051 0.056 0.431
N3 C6 #6 N4 56 57 56 0 119.053 -0.957 -0.046 0.048 0.431
N4 C6 #6 N3 56 57 56 0 119.053 -0.957 -0.051 0.053 0.431
C2 N1 #21 H1 1 8 23 0 105.072 -3.990 0.040 -0.125 0.309
H1 N1 #21 C2 23 8 1 0 105.072 -3.990 0.010 -0.014 0.135
C2 N1 #21 H4 1 8 23 0 106.623 -2.439 0.040 -0.076 0.309
H4 N1 #21 C2 23 8 1 0 106.623 -2.439 0.004 -0.003 0.135
H1 N1 #21 H4 23 8 23 0 101.555 -4.443 0.010 -0.021 0.190
H4 N1 #21 H1 23 8 23 0 101.555 -4.443 0.004 -0.008 0.190
C6 N2 #22 H15 57 56 36 0 120.199 -0.450 -0.046 0.004 0.068
H15 N2 #22 C6 36 56 57 0 120.199 -0.450 -0.010 0.001 0.108
C6 N2 #22 H16 57 56 36 0 120.207 -0.442 -0.046 0.003 0.068
H16 N2 #22 C6 36 56 57 0 120.207 -0.442 -0.010 0.001 0.108
H15 N2 #22 H16 36 56 36 0 119.385 1.851 -0.010 -0.005 0.101
H16 N2 #22 H15 36 56 36 0 119.385 1.851 -0.010 -0.005 0.101
C5 N3 #23 C6 1 56 57 0 126.883 7.616 0.004 0.002 0.026
C6 N3 #23 C5 57 56 1 0 126.883 7.616 -0.046 -0.342 0.386
C5 N3 #23 H14 1 56 36 0 118.264 -5.321 0.004 -0.012 0.211
H14 N3 #23 C5 36 56 1 0 118.264 -5.321 0.015 0.008 -0.040
C6 N3 #23 H14 57 56 36 0 111.088 -9.561 -0.046 0.076 0.068
H14 N3 #23 C6 36 56 57 0 111.088 -9.561 0.015 -0.040 0.108
C6 N4 #24 H17 57 56 36 0 113.764 -6.885 -0.051 0.061 0.068
H17 N4 #24 C6 36 56 57 0 113.764 -6.885 0.018 -0.034 0.108
C6 N4 #24 H18 57 56 36 0 123.007 2.358 -0.051 -0.021 0.068
H18 N4 #24 C6 36 56 57 0 123.007 2.358 -0.013 -0.008 0.108
H17 N4 #24 H18 36 56 36 0 116.135 -1.399 0.018 -0.006 0.101
H18 N4 #24 H17 36 56 36 0 116.135 -1.399 -0.013 0.005 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2502
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 O1 O3 #26 1 41 32 32 8.022 0.251 0.178
C2 C1 O3 O1 #25 1 41 32 32 -8.184 0.261 0.178
O1 C1 O3 C2 #2 32 41 32 1 8.959 0.313 0.178
N2 C6 N3 N4 #24 56 57 56 56 1.075 0.004 0.158
N2 C6 N4 N3 #23 56 57 56 56 -1.043 0.004 0.158
N3 C6 N4 N2 #22 56 57 56 56 1.044 0.004 0.158
C2 N1 H1 H4 #9 1 8 23 23 66.206 0.000 0.000
C2 N1 H4 H1 #7 1 8 23 23 -67.229 0.000 0.000
H1 N1 H4 C2 #2 23 8 23 1 64.397 0.000 0.000
C6 N2 H15 H16 #18 57 56 36 36 4.564 0.009 0.020
C6 N2 H16 H15 #17 57 56 36 36 -4.565 0.009 0.020
H15 N2 H16 C6 #6 36 56 36 57 4.527 0.009 0.020
C5 N3 C6 H14 #16 1 56 57 36 20.922 0.192 0.020
C5 N3 H14 C6 #6 1 56 36 57 -18.923 0.157 0.020
C6 N3 H14 C5 #5 57 56 36 1 17.826 0.139 0.020
C6 N4 H17 H18 #20 57 56 36 36 -25.342 0.282 0.020
C6 N4 H18 H17 #19 57 56 36 36 27.847 0.340 0.020
H17 N4 H18 C6 #6 36 56 36 57 -25.871 0.293 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 2.2678
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 41 1 1 1 0 -67.613 0.012 0.000 0.000 0.300
C1 C2 #2 C3 #3 H6 41 1 1 5 0 58.212 0.000 0.000 0.000 -0.141
C1 C2 #2 C3 #3 H7 41 1 1 5 0 172.153 -0.006 0.000 0.000 -0.141
C1 C2 #2 N1 #21 H1 41 1 8 23 0 34.504 0.095 0.000 -0.300 0.500
C1 C2 #2 N1 #21 H4 41 1 8 23 0 -72.767 -0.220 0.000 -0.300 0.500
C2 C3 #3 C4 #4 C5 1 1 1 1 0 90.209 0.900 0.103 0.681 0.332
C2 C3 #3 C4 #4 H9 1 1 1 5 0 -151.665 0.017 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H10 1 1 1 5 0 -35.976 0.452 0.639 -0.630 0.264
C3 C2 #2 C1 #1 O1 1 1 41 32 0 99.839 1.226 0.000 1.263 0.000
C3 C2 #2 C1 #1 O3 1 1 41 32 0 -71.087 1.130 0.000 1.263 0.000
C3 C2 #2 N1 #21 H1 1 1 8 23 0 -88.989 0.238 -0.428 0.323 0.280
C3 C2 #2 N1 #21 H4 1 1 8 23 0 163.740 0.065 -0.428 0.323 0.280
C3 C4 #4 C5 #5 H12 1 1 1 5 0 48.390 0.203 0.639 -0.630 0.264
C3 C4 #4 C5 #5 H13 1 1 1 5 0 167.539 0.005 0.639 -0.630 0.264
C3 C4 #4 C5 #5 N3 1 1 1 56 0 -73.861 0.038 0.000 0.000 0.300
C4 C3 #3 C2 #2 H3 1 1 1 5 0 173.955 0.001 0.639 -0.630 0.264
C4 C3 #3 C2 #2 N1 1 1 1 8 0 55.434 -1.160 -1.420 -0.092 1.101
C4 C5 #5 N3 #23 C6 1 1 56 57 0 142.378 -0.084 -0.870 0.775 -0.406
C4 C5 #5 N3 #23 H14 1 1 56 36 0 -13.704 0.887 0.875 0.668 -0.015
C5 C4 #4 C3 #3 H6 1 1 1 5 0 -35.750 0.457 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H7 1 1 1 5 0 -149.594 0.017 0.639 -0.630 0.264
C5 N3 #23 C6 #6 N2 1 56 57 56 0 19.715 0.662 0.000 6.886 -0.161
C5 N3 #23 C6 #6 N4 1 56 57 56 0 -161.515 0.657 0.000 6.886 -0.161
C6 N3 #23 C5 #5 H12 57 56 1 5 0 20.460 0.477 0.952 -0.715 -0.483
C6 N3 #23 C5 #5 H13 57 56 1 5 0 -97.838 -0.628 0.952 -0.715 -0.483
H1 N1 #21 C2 #2 H3 23 8 1 5 0 151.954 0.054 -0.152 -0.440 0.357
H3 C2 #2 C1 #1 O1 5 1 41 32 0 -141.230 -0.076 0.000 0.000 -0.106
H3 C2 #2 C1 #1 O3 5 1 41 32 0 47.845 -0.010 0.000 0.000 -0.106
H3 C2 #2 C3 #3 H6 5 1 1 5 0 -60.220 -0.832 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H7 5 1 1 5 0 53.721 -0.666 0.284 -1.386 0.314
H3 C2 #2 N1 #21 H4 5 1 8 23 0 44.683 -0.293 -0.152 -0.440 0.357
H6 C3 #3 C2 #2 N1 5 1 1 8 0 -178.741 0.000 -0.744 -1.235 0.337
H6 C3 #3 C4 #4 H9 5 1 1 5 0 82.376 -1.105 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H10 5 1 1 5 0 -161.935 -0.061 0.284 -1.386 0.314
H7 C3 #3 C2 #2 N1 5 1 1 8 0 -64.800 -1.536 -0.744 -1.235 0.337
H7 C3 #3 C4 #4 H9 5 1 1 5 0 -31.467 0.030 0.284 -1.386 0.314
H7 C3 #3 C4 #4 H10 5 1 1 5 0 84.221 -1.105 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H12 5 1 1 5 0 -69.943 -1.011 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H13 5 1 1 5 0 49.207 -0.535 0.284 -1.386 0.314
H9 C4 #4 C5 #5 N3 5 1 1 56 0 167.807 0.032 0.000 0.000 0.324
H10 C4 #4 C5 #5 H12 5 1 1 5 0 175.114 -0.004 0.284 -1.386 0.314
H10 C4 #4 C5 #5 H13 5 1 1 5 0 -65.736 -0.945 0.284 -1.386 0.314
H10 C4 #4 C5 #5 N3 5 1 1 56 0 52.864 0.011 0.000 0.000 0.324
H12 C5 #5 N3 #23 H14 5 1 56 36 0 -135.622 -0.757 -0.958 -0.629 -0.372
H13 C5 #5 N3 #23 H14 5 1 56 36 0 106.080 -1.252 -0.958 -0.629 -0.372
H14 N3 #23 C6 #6 N2 36 56 57 56 0 177.212 0.012 0.000 4.688 0.107
H14 N3 #23 C6 #6 N4 36 56 57 56 0 -4.018 0.129 0.000 4.688 0.107
H15 N2 #22 C6 #6 N3 36 56 57 56 0 -0.968 0.108 0.000 4.688 0.107
H15 N2 #22 C6 #6 N4 36 56 57 56 0 -179.739 0.000 0.000 4.688 0.107
H16 N2 #22 C6 #6 N3 36 56 57 56 0 -175.685 0.028 0.000 4.688 0.107
H16 N2 #22 C6 #6 N4 36 56 57 56 0 5.545 0.149 0.000 4.688 0.107
H17 N4 #24 C6 #6 N2 36 56 57 56 0 -161.531 0.494 0.000 4.688 0.107
H17 N4 #24 C6 #6 N3 36 56 57 56 0 19.663 0.612 0.000 4.688 0.107
H18 N4 #24 C6 #6 N2 36 56 57 56 0 -12.221 0.306 0.000 4.688 0.107
H18 N4 #24 C6 #6 N3 36 56 57 56 0 168.973 0.180 0.000 4.688 0.107
N1 C2 #2 C1 #1 O1 8 1 41 32 0 -23.820 0.098 0.000 0.600 0.000
N1 C2 #2 C1 #1 O3 8 1 41 32 0 165.255 0.039 0.000 0.600 0.000
TOTAL TORSION STRAIN ENERGY = -2.4669
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-225.336 21.630 50.740 -29.110 -244.499 -2.467
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 3.226 0.290 0.804 -0.514 0.000 3.961 0.068
C5 #5 C1 #1 3.421 0.060 0.413 -0.352 28.399 3.961 0.068
C5 #5 C2 #2 3.506 -0.002 0.287 -0.289 3.763 3.938 0.068
C6 #6 C1 #1 3.150 0.404 0.981 -0.577 112.836 3.938 0.068
C6 #6 C2 #2 4.230 -0.057 0.025 -0.081 15.269 3.914 0.068
C6 #6 C3 #3 4.118 -0.062 0.035 -0.097 0.000 3.914 0.068
C6 #6 C4 #4 3.686 -0.056 0.145 -0.201 0.000 3.914 0.068
H1 #7 C1 #1 2.448 0.584 1.036 -0.451 32.516 3.299 0.033
H1 #7 C3 #3 2.891 0.006 0.155 -0.149 0.000 3.276 0.033
H1 #7 C4 #4 3.017 -0.020 0.093 -0.113 0.000 3.276 0.033
H3 #8 C4 #4 3.549 -0.028 0.034 -0.062 0.000 3.599 0.028
H3 #8 H1 #7 2.880 -0.020 0.014 -0.035 0.000 2.792 0.021
H4 #9 C1 #1 2.761 0.078 0.286 -0.208 28.896 3.299 0.033
H4 #9 C3 #3 3.346 -0.032 0.025 -0.058 0.000 3.276 0.033
H4 #9 H3 #8 2.255 0.106 0.275 -0.169 0.000 2.792 0.021
H6 #10 C1 #1 2.767 0.348 0.669 -0.321 0.000 3.633 0.027
H6 #10 C5 #5 2.682 0.475 0.851 -0.377 0.000 3.599 0.028
H6 #10 H3 #8 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H7 #11 C1 #1 3.472 -0.025 0.049 -0.074 0.000 3.633 0.027
H7 #11 C5 #5 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028
H7 #11 H3 #8 2.401 0.106 0.278 -0.172 0.000 2.970 0.022
H9 #12 C2 #2 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H9 #12 H6 #10 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H9 #12 H7 #11 2.256 0.283 0.539 -0.256 0.000 2.970 0.022
H10 #13 C1 #1 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027
H10 #13 C2 #2 2.782 0.288 0.586 -0.298 0.000 3.599 0.028
H10 #13 H1 #7 2.376 0.032 0.152 -0.121 0.000 2.792 0.021
H10 #13 H6 #10 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #13 H7 #11 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H12 #14 C1 #1 3.704 -0.027 0.021 -0.048 0.000 3.633 0.027
H12 #14 C2 #2 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H12 #14 C3 #3 2.760 0.323 0.637 -0.314 0.000 3.599 0.028
H12 #14 C6 #6 2.662 0.472 0.853 -0.380 0.000 3.563 0.029
H12 #14 H6 #10 2.399 0.108 0.280 -0.172 0.000 2.970 0.022
H12 #14 H9 #12 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
H12 #14 H10 #13 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022
H13 #15 C3 #3 3.513 -0.028 0.038 -0.066 0.000 3.599 0.028
H13 #15 C6 #6 3.036 0.041 0.204 -0.163 0.000 3.563 0.029
H13 #15 H9 #12 2.373 0.131 0.316 -0.185 0.000 2.970 0.022
H13 #15 H10 #13 2.533 0.030 0.152 -0.121 0.000 2.970 0.022
H14 #16 C1 #1 2.301 1.202 1.872 -0.670 57.580 3.299 0.033
H14 #16 C2 #2 3.017 -0.020 0.093 -0.113 7.991 3.276 0.033
H14 #16 C3 #3 3.138 -0.031 0.057 -0.088 0.000 3.276 0.033
H14 #16 C4 #4 2.582 0.251 0.560 -0.309 0.000 3.276 0.033
H14 #16 H1 #7 2.670 -0.021 0.016 -0.038 19.777 2.614 0.022
H14 #16 H10 #13 2.440 0.010 0.112 -0.102 0.000 2.792 0.021
H14 #16 H12 #14 2.934 -0.019 0.011 -0.031 0.000 2.792 0.021
H14 #16 H13 #15 2.758 -0.021 0.025 -0.046 0.000 2.792 0.021
H15 #17 C5 #5 2.645 0.167 0.432 -0.265 18.163 3.276 0.033
H15 #17 H12 #14 2.167 0.203 0.422 -0.218 0.000 2.792 0.021
H15 #17 H13 #15 2.839 -0.021 0.017 -0.038 0.000 2.792 0.021
H17 #19 C1 #1 2.482 0.489 0.903 -0.414 53.472 3.299 0.033
H17 #19 H14 #16 2.055 0.170 0.376 -0.205 31.940 2.614 0.022
H18 #20 H16 #18 2.352 -0.005 0.080 -0.086 27.993 2.614 0.022
N1 #21 C4 #4 3.083 0.704 1.440 -0.736 0.000 3.984 0.070
N1 #21 C5 #5 4.175 -0.065 0.038 -0.103 -25.493 3.984 0.070
N1 #21 H6 #10 3.444 -0.022 0.061 -0.084 0.000 3.667 0.028
N1 #21 H7 #11 2.745 0.442 0.804 -0.361 0.000 3.667 0.028
N1 #21 H9 #12 3.849 -0.026 0.015 -0.040 0.000 3.667 0.028
N1 #21 H10 #13 2.671 0.622 1.052 -0.430 0.000 3.667 0.028
N2 #22 C1 #1 4.199 -0.054 0.022 -0.076 -68.440 3.846 0.068
N2 #22 C4 #4 4.349 -0.046 0.013 -0.058 0.000 3.819 0.068
N2 #22 C5 #5 2.945 0.723 1.458 -0.735 -26.332 3.819 0.068
N2 #22 H12 #14 2.671 0.274 0.592 -0.319 0.000 3.409 0.033
N2 #22 H13 #15 3.304 -0.032 0.049 -0.080 0.000 3.409 0.033
N2 #22 H14 #16 3.199 -0.035 0.029 -0.064 -33.343 3.146 0.036
N2 #22 H17 #19 3.180 -0.036 0.031 -0.067 -33.538 3.146 0.036
N2 #22 H18 #20 2.557 0.161 0.438 -0.277 -41.560 3.146 0.036
N3 #23 C1 #1 2.793 1.575 2.645 -1.070 -89.340 3.846 0.068
N3 #23 C2 #2 3.471 -0.029 0.226 -0.255 -13.060 3.819 0.068
N3 #23 C3 #3 3.190 0.169 0.609 -0.439 0.000 3.819 0.068
N3 #23 H6 #10 3.322 -0.032 0.046 -0.078 0.000 3.409 0.033
N3 #23 H9 #12 3.380 -0.033 0.037 -0.069 0.000 3.409 0.033
N3 #23 H10 #13 2.688 0.248 0.554 -0.306 0.000 3.409 0.033
N3 #23 H15 #17 2.564 0.152 0.424 -0.272 -36.191 3.146 0.036
N3 #23 H16 #18 3.244 -0.035 0.024 -0.059 -28.726 3.146 0.036
N3 #23 H17 #19 2.435 0.363 0.742 -0.379 -38.082 3.146 0.036
N3 #23 H18 #20 3.224 -0.035 0.026 -0.061 -28.900 3.146 0.036
N3 #23 N1 #21 4.072 -0.064 0.036 -0.100 67.336 3.872 0.069
N4 #24 C1 #1 3.120 0.312 0.839 -0.526 -91.742 3.846 0.068
N4 #24 C5 #5 3.668 -0.064 0.114 -0.178 -21.213 3.819 0.068
N4 #24 H14 #16 2.365 0.546 1.003 -0.457 -44.870 3.146 0.036
N4 #24 H15 #17 3.215 -0.035 0.027 -0.062 -33.180 3.146 0.036
N4 #24 H16 #18 2.509 0.226 0.539 -0.313 -42.336 3.146 0.036
O1 #25 C3 #3 3.321 0.030 0.360 -0.329 0.000 3.795 0.069
O1 #25 C4 #4 3.487 -0.040 0.199 -0.240 0.000 3.795 0.069
O1 #25 C5 #5 3.515 -0.047 0.181 -0.227 -27.461 3.795 0.069
O1 #25 C6 #6 2.912 0.712 1.450 -0.739 -121.065 3.767 0.070
O1 #25 H1 #7 2.134 0.023 0.126 -0.103 -49.257 2.494 0.019
O1 #25 H3 #8 3.205 -0.031 0.064 -0.095 0.000 3.368 0.034
O1 #25 H10 #13 3.295 -0.034 0.045 -0.079 0.000 3.368 0.034
O1 #25 H14 #16 1.677 0.999 1.481 -0.482 -77.861 2.494 0.019
O1 #25 H17 #19 1.761 0.600 0.954 -0.354 -74.258 2.494 0.019
O1 #25 N1 #21 2.684 2.591 4.030 -1.439 81.178 3.850 0.070
O1 #25 N2 #22 4.185 -0.048 0.012 -0.060 68.210 3.650 0.074
O1 #25 N3 #23 2.515 3.096 4.734 -1.638 98.371 3.650 0.074
O1 #25 N4 #24 2.631 1.881 3.109 -1.228 107.745 3.650 0.074
O3 #26 C3 #3 3.084 0.309 0.840 -0.531 0.000 3.795 0.069
O3 #26 C4 #4 3.898 -0.067 0.049 -0.116 0.000 3.795 0.069
O3 #26 C5 #5 3.791 -0.069 0.070 -0.139 -25.493 3.795 0.069
O3 #26 C6 #6 3.093 0.254 0.756 -0.502 -114.113 3.767 0.070
O3 #26 H3 #8 2.628 0.307 0.652 -0.345 0.000 3.368 0.034
O3 #26 H6 #10 2.826 0.077 0.292 -0.216 0.000 3.368 0.034
O3 #26 N1 #21 3.642 -0.060 0.141 -0.201 60.101 3.850 0.070
O3 #26 N2 #22 3.847 -0.067 0.038 -0.105 74.130 3.650 0.074
O3 #26 N3 #23 3.188 0.037 0.395 -0.358 77.931 3.650 0.074
O3 #26 N4 #24 3.027 0.217 0.717 -0.499 93.876 3.650 0.074
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BARIUM OXALATE MONOHYDRATE 981051405
New Structure Name/Conformational Index: BAOXLM01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C1F #4 CO2M
O1F #5 O2CM O2F #6 O2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 C1 #3 41 C1F #4 41
O1F #5 32 O2F #6 32
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C1F #4 0.000
O1F #5 -0.500 O2F #6 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.800 C1F #4 0.800
O1F #5 -0.900 O2F #6 -0.900
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 278.92571
Bond Stretching 5.22012
Angle Bending 10.65904
Out-of-Plane Bending 0.00000
Stretch-Bend 3.20158
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 4.47312
vdW Attraction -2.29138
Net vdW 2.18173
Electrostatic 257.66323
RMS gradient = 1.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756
O2 #2 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756
C1 #3 C1F #4 41 41 0 1.559 1.443 0.116 3.917 5.029
C1F #4 O1F #5 41 32 0 1.283 1.261 0.022 0.326 9.756
C1F #4 O2F #6 41 32 0 1.283 1.261 0.022 0.326 9.756
TOTAL BOND STRAIN ENERGY = 5.2201
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 126.278 130.600 -4.322 0.498 1.181
O1 C1 #3 C1F 32 41 41 0 116.861 107.694 9.167 2.416 1.401
O2 C1 #3 C1F 32 41 41 0 116.861 107.694 9.167 2.416 1.401
C1 C1F #4 O1F 41 41 32 0 116.861 107.694 9.167 2.416 1.401
C1 C1F #4 O2F 41 41 32 0 116.861 107.694 9.167 2.416 1.401
O1F C1F #4 O2F 32 41 32 0 126.278 130.600 -4.322 0.498 1.181
TOTAL ANGLE STRAIN ENERGY = 10.6590
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O2 C1 #3 O1 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O1 C1 #3 C1F 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1F C1 #3 O1 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O2 C1 #3 C1F 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1F C1 #3 O2 41 41 32 0 116.861 9.167 0.116 0.804 0.300
C1 C1F #4 O1F 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O1F C1F #4 C1 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1 C1F #4 O2F 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O2F C1F #4 C1 32 41 41 0 116.861 9.167 0.022 0.152 0.300
O1F C1F #4 O2F 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O2F C1F #4 O1F 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = 3.2016
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C1F #4 32 41 32 41 0.000 0.000 0.180
O1 C1 C1F O2 #2 32 41 41 32 0.000 0.000 0.180
O2 C1 C1F O1 #1 32 41 41 32 0.000 0.000 0.180
C1 C1F O1F O2F #6 41 41 32 32 0.000 0.000 0.180
C1 C1F O2F O1F #5 41 41 32 32 0.000 0.000 0.180
O1F C1F O2F C1 #3 32 41 32 41 0.000 0.000 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #3 C1F #4 O1F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000
O1 C1 #3 C1F #4 O2F 32 41 41 32 0 180.000 0.000 0.000 1.800 0.000
O2 C1 #3 C1F #4 O1F 32 41 41 32 0 -180.000 0.000 0.000 1.800 0.000
O2 C1 #3 C1F #4 O2F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
259.845 2.182 4.473 -2.291 257.663 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1F #5 O1 #1 2.719 1.166 2.140 -0.974 72.860 3.620 0.076
O1F #5 O2 #2 3.554 -0.076 0.096 -0.172 55.972 3.620 0.076
O2F #6 O1 #1 3.554 -0.076 0.096 -0.172 55.972 3.620 0.076
O2F #6 O2 #2 2.719 1.166 2.140 -0.974 72.860 3.620 0.076
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON 981051405
New Structure Name/Conformational Index: BBSPRT10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR S1 #2 S S2 #3 SO2N O1 #4 O=C
O2 #5 O2S O3 #6 O2S N1 #7 NSO2 C1 #8 C=OS
C2 #9 CR4R C3 #10 CR4R C4 #11 CB C5 #12 CB
C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 CB
H1 #17 HNSO H2 #18 HC H31 #19 HC H32 #20 HC
H5 #21 HC H6 #22 HC H8 #23 HC H9 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 S1 #2 15 S2 #3 18 O1 #4 7
O2 #5 32 O3 #6 32 N1 #7 43 C1 #8 3
C2 #9 20 C3 #10 20 C4 #11 37 C5 #12 37
C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 37
H1 #17 28 H2 #18 5 H31 #19 5 H32 #20 5
H5 #21 5 H6 #22 5 H8 #23 5 H9 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 S1 #2 0.000 S2 #3 0.000 O1 #4 0.000
O2 #5 0.000 O3 #6 0.000 N1 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000
H1 #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H5 #21 0.000 H6 #22 0.000 H8 #23 0.000 H9 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.111 S1 #2 -0.358 S2 #3 1.447 O1 #4 -0.570
O2 #5 -0.650 O3 #6 -0.650 N1 #7 -0.865 C1 #8 0.658
C2 #9 0.360 C3 #10 0.217 C4 #11 -0.009 C5 #12 -0.150
C6 #13 -0.150 C7 #14 0.111 C8 #15 -0.150 C9 #16 -0.150
H1 #17 0.420 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H5 #21 0.150 H6 #22 0.150 H8 #23 0.150 H9 #24 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -13.55386
Bond Stretching 2.36707
Angle Bending 5.89776
Out-of-Plane Bending 0.02771
Stretch-Bend 0.02138
Bond Torsion
Rotatable Bonds -8.47150
Ring Bonds 1.85243
Total Torsion -6.61907
Nonbonded
vdW Repulsion 39.90446
vdW Attraction -24.47987
Net vdW 15.42460
Electrostatic -30.67330
RMS gradient = 3.34E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C7 #14 13 37 0 1.891 1.891 0.000 0.000 3.031
S1 #2 C1 #8 15 3 0 1.722 1.748 -0.026 0.181 3.536
S1 #2 C3 #10 15 20 0 1.815 1.822 -0.007 0.010 2.757
S2 #3 O2 #5 18 32 0 1.445 1.450 -0.005 0.017 10.748
S2 #3 O3 #6 18 32 0 1.445 1.450 -0.005 0.021 10.748
S2 #3 N1 #7 18 43 0 1.680 1.710 -0.030 0.220 3.301
S2 #3 C4 #11 18 37 0 1.773 1.770 0.003 0.002 3.281
O1 #4 C1 #8 7 3 0 1.211 1.222 -0.011 0.118 12.950
N1 #7 C2 #9 43 20 0 1.506 1.487 0.019 0.095 3.737
N1 #7 H1 #17 43 28 0 1.022 1.028 -0.006 0.019 6.265
C1 #8 C2 #9 3 20 0 1.565 1.530 0.035 0.272 3.298
C2 #9 C3 #10 20 20 0 1.552 1.526 0.026 0.164 3.663
C2 #9 H2 #18 20 5 0 1.100 1.093 0.007 0.017 4.852
C3 #10 H31 #19 20 5 0 1.096 1.093 0.003 0.003 4.852
C3 #10 H32 #20 20 5 0 1.094 1.093 0.001 0.001 4.852
C4 #11 C5 #12 37 37 0 1.399 1.374 0.025 0.231 5.573
C4 #11 C9 #16 37 37 0 1.399 1.374 0.025 0.238 5.573
C5 #12 C6 #13 37 37 0 1.396 1.374 0.022 0.189 5.573
C5 #12 H5 #21 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #13 C7 #14 37 37 0 1.396 1.374 0.022 0.179 5.573
C6 #13 H6 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #14 C8 #15 37 37 0 1.396 1.374 0.022 0.183 5.573
C8 #15 C9 #16 37 37 0 1.396 1.374 0.022 0.187 5.573
C8 #15 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #16 H9 #24 37 5 0 1.088 1.084 0.004 0.006 5.306
TOTAL BOND STRAIN ENERGY = 2.3671
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #2 C3 3 15 20 4 76.977 79.842 -2.865 0.306 1.666
O2 S2 #3 O3 32 18 32 0 122.335 120.924 1.411 0.068 1.569
O2 S2 #3 N1 32 18 43 0 107.077 108.548 -1.471 0.075 1.569
O2 S2 #3 C4 32 18 37 0 108.416 105.280 3.136 0.316 1.497
O3 S2 #3 N1 32 18 43 0 106.199 108.548 -2.349 0.193 1.569
O3 S2 #3 C4 32 18 37 0 108.213 105.280 2.933 0.277 1.497
N1 S2 #3 C4 43 18 37 0 102.914 99.200 3.714 0.417 1.416
S2 N1 #7 C2 18 43 20 0 125.004 123.768 1.236 0.032 0.961
S2 N1 #7 H1 18 43 28 0 111.256 116.881 -5.625 0.453 0.628
C2 N1 #7 H1 20 43 28 0 117.656 115.000 2.656 0.095 0.626
S1 C1 #8 O1 15 3 7 0 127.990 123.313 4.677 0.511 1.101
S1 C1 #8 C2 15 3 20 4 94.708 91.041 3.667 0.386 1.345
O1 C1 #8 C2 7 3 20 0 137.278 129.492 7.786 0.896 0.713
N1 C2 #9 C1 43 20 3 0 117.805 116.707 1.098 0.025 0.960
N1 C2 #9 C3 43 20 20 0 116.117 116.540 -0.423 0.004 0.964
N1 C2 #9 H2 43 20 5 0 109.238 111.686 -2.448 0.088 0.655
C1 C2 #9 C3 3 20 20 4 89.928 88.961 0.967 0.031 1.524
C1 C2 #9 H2 3 20 5 0 111.004 112.989 -1.985 0.055 0.624
C3 C2 #9 H2 20 20 5 0 111.627 113.940 -2.313 0.067 0.564
S1 C3 #10 C2 15 20 20 4 91.584 90.483 1.101 0.035 1.324
S1 C3 #10 H31 15 20 5 0 113.400 114.339 -0.939 0.011 0.562
S1 C3 #10 H32 15 20 5 0 114.919 114.339 0.580 0.004 0.562
C2 C3 #10 H31 20 20 5 0 114.380 113.940 0.440 0.002 0.564
C2 C3 #10 H32 20 20 5 0 114.125 113.940 0.185 0.000 0.564
H31 C3 #10 H32 5 20 5 0 107.964 109.107 -1.143 0.013 0.439
S2 C4 #11 C5 18 37 37 0 119.362 113.991 5.371 0.626 1.029
S2 C4 #11 C9 18 37 37 0 119.848 113.991 5.857 0.742 1.029
C5 C4 #11 C9 37 37 37 0 120.762 119.977 0.785 0.009 0.669
C4 C5 #12 C6 37 37 37 0 119.475 119.977 -0.502 0.004 0.669
C4 C5 #12 H5 37 37 5 0 120.951 120.571 0.380 0.002 0.563
C6 C5 #12 H5 37 37 5 0 119.573 120.571 -0.998 0.012 0.563
C5 C6 #13 C7 37 37 37 0 119.797 119.977 -0.180 0.000 0.669
C5 C6 #13 H6 37 37 5 0 119.593 120.571 -0.978 0.012 0.563
C7 C6 #13 H6 37 37 5 0 120.610 120.571 0.039 0.000 0.563
BR1 C7 #14 C6 13 37 37 0 119.681 118.117 1.564 0.049 0.917
BR1 C7 #14 C8 13 37 37 0 119.633 118.117 1.516 0.046 0.917
C6 C7 #14 C8 37 37 37 0 120.686 119.977 0.709 0.007 0.669
C7 C8 #15 C9 37 37 37 0 119.776 119.977 -0.201 0.001 0.669
C7 C8 #15 H8 37 37 5 0 120.557 120.571 -0.014 0.000 0.563
C9 C8 #15 H8 37 37 5 0 119.667 120.571 -0.904 0.010 0.563
C4 C9 #16 C8 37 37 37 0 119.487 119.977 -0.489 0.004 0.669
C4 C9 #16 H9 37 37 5 0 120.986 120.571 0.415 0.002 0.563
C8 C9 #16 H9 37 37 5 0 119.525 120.571 -1.046 0.014 0.563
TOTAL ANGLE STRAIN ENERGY = 5.8978
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #2 C3 3 15 20 4 76.977 -2.865 -0.026 0.056 0.300
C3 S1 #2 C1 20 15 3 4 76.977 -2.865 -0.007 0.015 0.300
O2 S2 #3 O3 32 18 32 0 122.335 1.411 -0.005 -0.007 0.404
O3 S2 #3 O2 32 18 32 0 122.335 1.411 -0.005 -0.007 0.404
O2 S2 #3 N1 32 18 43 0 107.077 -1.471 -0.005 0.007 0.384
N1 S2 #3 O2 43 18 32 0 107.077 -1.471 -0.030 0.031 0.281
O2 S2 #3 C4 32 18 37 0 108.416 3.136 -0.005 -0.011 0.300
C4 S2 #3 O2 37 18 32 0 108.416 3.136 0.003 0.007 0.300
O3 S2 #3 N1 32 18 43 0 106.199 -2.349 -0.005 0.012 0.384
N1 S2 #3 O3 43 18 32 0 106.199 -2.349 -0.030 0.049 0.281
O3 S2 #3 C4 32 18 37 0 108.213 2.933 -0.005 -0.011 0.300
C4 S2 #3 O3 37 18 32 0 108.213 2.933 0.003 0.007 0.300
N1 S2 #3 C4 43 18 37 0 102.914 3.714 -0.030 -0.083 0.300
C4 S2 #3 N1 37 18 43 0 102.914 3.714 0.003 0.009 0.300
S2 N1 #7 C2 18 43 20 0 125.004 1.236 -0.030 -0.046 0.500
C2 N1 #7 S2 20 43 18 0 125.004 1.236 0.019 0.018 0.300
S2 N1 #7 H1 18 43 28 0 111.256 -5.625 -0.030 0.146 0.350
H1 N1 #7 S2 28 43 18 0 111.256 -5.625 -0.006 0.005 0.050
C2 N1 #7 H1 20 43 28 0 117.656 2.656 0.019 0.038 0.300
H1 N1 #7 C2 28 43 20 0 117.656 2.656 -0.006 -0.004 0.100
S1 C1 #8 O1 15 3 7 0 127.990 4.677 -0.026 -0.153 0.500
O1 C1 #8 S1 7 3 15 0 127.990 4.677 -0.011 -0.039 0.300
S1 C1 #8 C2 15 3 20 4 94.708 3.667 -0.026 -0.120 0.500
C2 C1 #8 S1 20 3 15 4 94.708 3.667 0.035 0.097 0.300
O1 C1 #8 C2 7 3 20 0 137.278 7.786 -0.011 -0.188 0.865
C2 C1 #8 O1 20 3 7 0 137.278 7.786 0.035 -0.124 -0.181
N1 C2 #9 C1 43 20 3 0 117.805 1.098 0.019 0.016 0.300
C1 C2 #9 N1 3 20 43 0 117.805 1.098 0.035 0.029 0.300
N1 C2 #9 C3 43 20 20 0 116.117 -0.423 0.019 -0.006 0.300
C3 C2 #9 N1 20 20 43 0 116.117 -0.423 0.026 -0.008 0.300
N1 C2 #9 H2 43 20 5 0 109.238 -2.448 0.019 -0.035 0.300
H2 C2 #9 N1 5 20 43 0 109.238 -2.448 0.007 -0.004 0.100
C1 C2 #9 C3 3 20 20 4 89.928 0.967 0.035 0.052 0.607
C3 C2 #9 C1 20 20 3 4 89.928 0.967 0.026 0.027 0.437
C1 C2 #9 H2 3 20 5 0 111.004 -1.985 0.035 0.009 -0.049
H2 C2 #9 C1 5 20 3 0 111.004 -1.985 0.007 -0.006 0.171
C3 C2 #9 H2 20 20 5 0 111.627 -2.313 0.026 -0.012 0.079
H2 C2 #9 C3 5 20 20 0 111.627 -2.313 0.007 -0.004 0.101
S1 C3 #10 C2 15 20 20 4 91.584 1.101 -0.007 -0.010 0.500
C2 C3 #10 S1 20 20 15 4 91.584 1.101 0.026 0.021 0.300
S1 C3 #10 H31 15 20 5 0 113.400 -0.939 -0.007 0.006 0.350
H31 C3 #10 S1 5 20 15 0 113.400 -0.939 0.003 0.000 0.050
S1 C3 #10 H32 15 20 5 0 114.919 0.580 -0.007 -0.004 0.350
H32 C3 #10 S1 5 20 15 0 114.919 0.580 0.001 0.000 0.050
C2 C3 #10 H31 20 20 5 0 114.380 0.440 0.026 0.002 0.079
H31 C3 #10 C2 5 20 20 0 114.380 0.440 0.003 0.000 0.101
C2 C3 #10 H32 20 20 5 0 114.125 0.185 0.026 0.001 0.079
H32 C3 #10 C2 5 20 20 0 114.125 0.185 0.001 0.000 0.101
H31 C3 #10 H32 5 20 5 0 107.964 -1.143 0.003 -0.002 0.182
H32 C3 #10 H31 5 20 5 0 107.964 -1.143 0.001 -0.001 0.182
S2 C4 #11 C5 18 37 37 0 119.362 5.371 0.003 0.021 0.500
C5 C4 #11 S2 37 37 18 0 119.362 5.371 0.025 0.100 0.300
S2 C4 #11 C9 18 37 37 0 119.848 5.857 0.003 0.023 0.500
C9 C4 #11 S2 37 37 18 0 119.848 5.857 0.025 0.110 0.300
C5 C4 #11 C9 37 37 37 0 120.762 0.785 0.025 -0.020 -0.411
C9 C4 #11 C5 37 37 37 0 120.762 0.785 0.025 -0.020 -0.411
C4 C5 #12 C6 37 37 37 0 119.475 -0.502 0.025 0.013 -0.411
C6 C5 #12 C4 37 37 37 0 119.475 -0.502 0.022 0.011 -0.411
C4 C5 #12 H5 37 37 5 0 120.951 0.380 0.025 0.006 0.250
H5 C5 #12 C4 5 37 37 0 120.951 0.380 0.004 0.001 0.279
C6 C5 #12 H5 37 37 5 0 119.573 -0.998 0.022 -0.014 0.250
H5 C5 #12 C6 5 37 37 0 119.573 -0.998 0.004 -0.003 0.279
C5 C6 #13 C7 37 37 37 0 119.797 -0.180 0.022 0.004 -0.411
C7 C6 #13 C5 37 37 37 0 119.797 -0.180 0.022 0.004 -0.411
C5 C6 #13 H6 37 37 5 0 119.593 -0.978 0.022 -0.014 0.250
H6 C6 #13 C5 5 37 37 0 119.593 -0.978 0.003 -0.002 0.279
C7 C6 #13 H6 37 37 5 0 120.610 0.039 0.022 0.001 0.250
H6 C6 #13 C7 5 37 37 0 120.610 0.039 0.003 0.000 0.279
BR1 C7 #14 C6 13 37 37 0 119.681 1.564 0.000 -0.001 0.500
C6 C7 #14 BR1 37 37 13 0 119.681 1.564 0.022 0.025 0.300
BR1 C7 #14 C8 13 37 37 0 119.633 1.516 0.000 -0.001 0.500
C8 C7 #14 BR1 37 37 13 0 119.633 1.516 0.022 0.025 0.300
C6 C7 #14 C8 37 37 37 0 120.686 0.709 0.022 -0.016 -0.411
C8 C7 #14 C6 37 37 37 0 120.686 0.709 0.022 -0.016 -0.411
C7 C8 #15 C9 37 37 37 0 119.776 -0.201 0.022 0.005 -0.411
C9 C8 #15 C7 37 37 37 0 119.776 -0.201 0.022 0.005 -0.411
C7 C8 #15 H8 37 37 5 0 120.557 -0.014 0.022 0.000 0.250
H8 C8 #15 C7 5 37 37 0 120.557 -0.014 0.003 0.000 0.279
C9 C8 #15 H8 37 37 5 0 119.667 -0.904 0.022 -0.013 0.250
H8 C8 #15 C9 5 37 37 0 119.667 -0.904 0.003 -0.002 0.279
C4 C9 #16 C8 37 37 37 0 119.487 -0.489 0.025 0.013 -0.411
C8 C9 #16 C4 37 37 37 0 119.487 -0.489 0.022 0.011 -0.411
C4 C9 #16 H9 37 37 5 0 120.986 0.415 0.025 0.007 0.250
H9 C9 #16 C4 5 37 37 0 120.986 0.415 0.004 0.001 0.279
C8 C9 #16 H9 37 37 5 0 119.525 -1.046 0.022 -0.014 0.250
H9 C9 #16 C8 5 37 37 0 119.525 -1.046 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0214
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 N1 C2 H1 #17 18 43 20 28 26.224 0.000 0.000
S2 N1 H1 C2 #9 18 43 28 20 -22.854 0.000 0.000
C2 N1 H1 S2 #3 20 43 28 18 24.120 0.000 0.000
S1 C1 O1 C2 #9 15 3 7 20 -1.576 0.007 0.130
S1 C1 C2 O1 #4 15 3 20 7 1.246 0.004 0.130
O1 C1 C2 S1 #2 7 3 20 15 -1.831 0.010 0.130
S2 C4 C5 C9 #16 18 37 37 37 -1.638 0.002 0.035
S2 C4 C9 C5 #12 18 37 37 37 1.646 0.002 0.035
C5 C4 C9 S2 #3 37 37 37 18 -1.661 0.002 0.035
C4 C5 C6 H5 #21 37 37 37 5 -0.212 0.000 0.015
C4 C5 H5 C6 #13 37 37 5 37 0.215 0.000 0.015
C6 C5 H5 C4 #11 37 37 5 37 -0.212 0.000 0.015
C5 C6 C7 H6 #22 37 37 37 5 -0.100 0.000 0.015
C5 C6 H6 C7 #14 37 37 5 37 0.099 0.000 0.015
C7 C6 H6 C5 #12 37 37 5 37 -0.100 0.000 0.015
BR1 C7 C6 C8 #15 13 37 37 37 0.310 0.000 0.035
BR1 C7 C8 C6 #13 13 37 37 37 -0.310 0.000 0.035
C6 C7 C8 BR1 #1 37 37 37 13 0.313 0.000 0.035
C7 C8 C9 H8 #23 37 37 37 5 0.232 0.000 0.015
C7 C8 H8 C9 #16 37 37 5 37 -0.234 0.000 0.015
C9 C8 H8 C7 #14 37 37 5 37 0.232 0.000 0.015
C4 C9 C8 H9 #24 37 37 37 5 -0.248 0.000 0.015
C4 C9 H9 C8 #15 37 37 5 37 0.252 0.000 0.015
C8 C9 H9 C4 #11 37 37 5 37 -0.248 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0277
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C7 #14 C6 #13 C5 13 37 37 37 0 -179.952 0.000 0.000 7.000 0.000
BR1 C7 #14 C6 #13 H6 13 37 37 5 0 0.164 0.000 0.000 7.000 0.000
BR1 C7 #14 C8 #15 C9 13 37 37 37 0 -179.985 0.000 0.000 7.000 0.000
BR1 C7 #14 C8 #15 H8 13 37 37 5 0 0.285 0.000 0.000 7.000 0.000
S1 C1 #8 C2 #9 N1 15 3 20 43 0 -141.041 -0.218 0.000 0.000 -0.300
S1 C1 #8 C2 #9 C3 15 3 20 20 4 -21.239 -0.216 0.000 0.000 -0.300
S1 C1 #8 C2 #9 H2 15 3 20 5 0 91.983 -0.166 0.000 0.000 -0.300
S1 C3 #10 C2 #9 N1 15 20 20 43 0 141.298 0.144 0.000 0.000 0.200
S1 C3 #10 C2 #9 C1 15 20 20 3 4 20.041 0.000 0.000 0.000 0.000
S1 C3 #10 C2 #9 H2 15 20 20 5 0 -92.608 0.114 0.000 0.000 0.200
S2 N1 #7 C2 #9 C1 18 43 20 3 0 -100.844 0.228 0.000 0.000 0.297
S2 N1 #7 C2 #9 C3 18 43 20 20 0 154.267 0.116 0.000 0.000 0.297
S2 N1 #7 C2 #9 H2 18 43 20 5 0 26.979 0.172 0.000 0.000 0.297
S2 C4 #11 C5 #12 C6 18 37 37 37 0 179.571 0.000 0.000 7.000 0.000
S2 C4 #11 C5 #12 H5 18 37 37 5 0 -0.676 0.001 0.000 7.000 0.000
S2 C4 #11 C9 #16 C8 18 37 37 37 0 -179.500 0.001 0.000 7.000 0.000
S2 C4 #11 C9 #16 H9 18 37 37 5 0 0.211 0.000 0.000 7.000 0.000
O1 C1 #8 S1 #2 C3 7 3 15 20 0 -159.884 0.168 0.000 1.423 0.000
O1 C1 #8 C2 #9 N1 7 3 20 43 0 37.122 0.273 0.000 0.400 0.400
O1 C1 #8 C2 #9 C3 7 3 20 20 0 156.923 0.000 0.000 0.000 0.000
O1 C1 #8 C2 #9 H2 7 3 20 5 0 -89.854 -0.065 0.000 0.000 -0.131
O2 S2 #3 N1 #7 C2 32 18 43 20 0 -61.157 0.000 0.000 0.000 0.350
O2 S2 #3 N1 #7 H1 32 18 43 28 0 147.147 0.143 0.528 0.342 0.000
O2 S2 #3 C4 #11 C5 32 18 37 37 0 -166.011 -0.137 -0.173 -0.965 -0.610
O2 S2 #3 C4 #11 C9 32 18 37 37 0 12.101 -0.764 -0.173 -0.965 -0.610
O3 S2 #3 N1 #7 C2 32 18 43 20 0 166.629 0.041 0.000 0.000 0.350
O3 S2 #3 N1 #7 H1 32 18 43 28 0 14.932 0.542 0.528 0.342 0.000
O3 S2 #3 C4 #11 C5 32 18 37 37 0 -31.340 -0.705 -0.173 -0.965 -0.610
O3 S2 #3 C4 #11 C9 32 18 37 37 0 146.772 -0.660 -0.173 -0.965 -0.610
N1 S2 #3 C4 #11 C5 43 18 37 37 0 80.793 -1.664 0.228 -1.741 -0.371
N1 S2 #3 C4 #11 C9 43 18 37 37 0 -101.096 -1.872 0.228 -1.741 -0.371
N1 C2 #9 C3 #10 H31 43 20 20 5 0 24.636 0.128 0.000 0.000 0.200
N1 C2 #9 C3 #10 H32 43 20 20 5 0 -100.393 0.152 0.000 0.000 0.200
C1 S1 #2 C3 #10 C2 3 15 20 20 4 -18.643 0.262 0.000 0.000 0.336
C1 S1 #2 C3 #10 H31 3 15 20 5 0 98.868 0.243 0.000 0.000 0.336
C1 S1 #2 C3 #10 H32 3 15 20 5 0 -136.270 0.279 0.000 0.000 0.336
C1 C2 #9 N1 #7 H1 3 20 43 28 0 49.230 0.023 0.000 0.000 0.297
C1 C2 #9 C3 #10 H31 3 20 20 5 0 -96.621 0.056 0.000 0.000 0.083
C1 C2 #9 C3 #10 H32 3 20 20 5 0 138.350 0.065 0.000 0.000 0.083
C2 N1 #7 S2 #3 C4 20 43 18 37 0 53.017 0.012 0.000 0.000 0.350
C2 C1 #8 S1 #2 C3 20 3 15 20 4 18.534 0.144 0.000 1.423 0.000
C3 C2 #9 N1 #7 H1 20 20 43 28 0 -55.659 0.004 0.000 0.000 0.297
C4 S2 #3 N1 #7 H1 37 18 43 28 0 -98.679 -3.951 -2.014 -1.646 -2.068
C4 C5 #12 C6 #13 C7 37 37 37 37 0 -0.607 0.001 0.000 7.000 0.000
C4 C5 #12 C6 #13 H6 37 37 37 5 0 179.279 0.001 0.000 7.000 0.000
C4 C9 #16 C8 #15 C7 37 37 37 37 0 0.482 0.000 0.000 7.000 0.000
C4 C9 #16 C8 #15 H8 37 37 37 5 0 -179.785 0.000 0.000 7.000 0.000
C5 C4 #11 C9 #16 C8 37 37 37 37 0 -1.415 0.004 0.000 7.000 0.000
C5 C4 #11 C9 #16 H9 37 37 37 5 0 178.295 0.006 0.000 7.000 0.000
C5 C6 #13 C7 #14 C8 37 37 37 37 0 -0.313 0.000 0.000 7.000 0.000
C6 C5 #12 C4 #11 C9 37 37 37 37 0 1.477 0.005 0.000 7.000 0.000
C6 C7 #14 C8 #15 C9 37 37 37 37 0 0.375 0.000 0.000 7.000 0.000
C6 C7 #14 C8 #15 H8 37 37 37 5 0 -179.355 0.001 0.000 7.000 0.000
C7 C6 #13 C5 #12 H5 37 37 37 5 0 179.637 0.000 0.000 7.000 0.000
C7 C8 #15 C9 #16 H9 37 37 37 5 0 -179.233 0.001 0.000 7.000 0.000
C8 C7 #14 C6 #13 H6 37 37 37 5 0 179.803 0.000 0.000 7.000 0.000
C9 C4 #11 C5 #12 H5 37 37 37 5 0 -178.769 0.003 0.000 7.000 0.000
H1 N1 #7 C2 #9 H2 28 43 20 5 0 177.053 0.002 0.000 0.000 0.297
H2 C2 #9 C3 #10 H31 5 20 20 5 0 150.730 0.204 0.000 0.000 0.424
H2 C2 #9 C3 #10 H32 5 20 20 5 0 25.701 0.259 0.000 0.000 0.424
H5 C5 #12 C6 #13 H6 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000
H8 C8 #15 C9 #16 H9 5 37 37 5 0 0.500 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -6.6191
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-23.720 15.425 39.904 -24.480 -30.673 -8.472
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S2 #3 S1 #2 5.196 -0.112 0.016 -0.128 -32.794 4.203 0.258
O1 #4 S2 #3 4.175 -0.100 0.036 -0.137 -64.822 3.784 0.130
N1 #7 S1 #2 3.752 -0.037 0.474 -0.511 20.284 4.162 0.130
N1 #7 O1 #4 3.267 0.021 0.345 -0.324 37.022 3.717 0.070
C1 #8 S2 #3 3.843 -0.127 0.217 -0.345 60.911 3.990 0.135
C2 #9 O2 #5 3.256 0.079 0.453 -0.374 -17.629 3.795 0.069
C2 #9 O3 #6 3.933 -0.066 0.044 -0.109 -14.633 3.795 0.069
C3 #10 S2 #3 4.151 -0.125 0.075 -0.200 18.614 3.968 0.135
C3 #10 O1 #4 3.383 -0.021 0.238 -0.259 -8.974 3.747 0.067
C4 #11 BR1 #1 4.668 -0.129 0.050 -0.179 0.070 4.265 0.162
C4 #11 O1 #4 3.508 -0.010 0.239 -0.249 0.479 3.916 0.061
C4 #11 C1 #8 3.630 0.005 0.299 -0.293 -0.534 4.095 0.067
C4 #11 C2 #9 3.254 0.407 0.980 -0.572 -0.244 4.075 0.067
C5 #12 BR1 #1 4.159 -0.158 0.222 -0.381 0.985 4.265 0.162
C5 #12 O1 #4 3.432 0.024 0.311 -0.287 8.154 3.916 0.061
C5 #12 O2 #5 3.887 -0.064 0.080 -0.144 6.168 3.955 0.064
C5 #12 O3 #6 2.997 0.873 1.649 -0.776 7.969 3.955 0.064
C5 #12 N1 #7 3.401 0.154 0.580 -0.426 9.365 4.055 0.068
C5 #12 C1 #8 3.951 -0.064 0.105 -0.169 -8.192 4.095 0.067
C5 #12 C2 #9 4.013 -0.066 0.081 -0.147 -4.413 4.075 0.067
C6 #13 S2 #3 4.044 -0.133 0.159 -0.292 -13.204 4.100 0.133
C6 #13 O1 #4 3.761 -0.057 0.101 -0.158 7.449 3.916 0.061
C6 #13 O3 #6 4.364 -0.050 0.018 -0.067 7.335 3.955 0.064
C6 #13 N1 #7 4.633 -0.045 0.012 -0.057 9.201 4.055 0.068
C6 #13 C1 #8 4.557 -0.050 0.017 -0.066 -7.114 4.095 0.067
C7 #14 S2 #3 4.551 -0.100 0.034 -0.134 11.592 4.100 0.133
C7 #14 O1 #4 4.137 -0.055 0.030 -0.085 -5.018 3.916 0.061
C7 #14 C4 #11 2.778 4.198 6.122 -1.924 -0.088 4.193 0.068
C8 #15 S2 #3 4.049 -0.133 0.157 -0.290 -13.189 4.100 0.133
C8 #15 O1 #4 4.224 -0.051 0.023 -0.074 6.643 3.916 0.061
C8 #15 O2 #5 4.333 -0.051 0.020 -0.071 7.387 3.955 0.064
C8 #15 C1 #8 4.618 -0.047 0.014 -0.061 -7.021 4.095 0.067
C8 #15 C2 #9 4.706 -0.042 0.010 -0.052 -3.770 4.075 0.067
C8 #15 C5 #12 2.802 3.865 5.688 -1.823 1.965 4.193 0.068
C9 #16 BR1 #1 4.159 -0.158 0.223 -0.381 0.985 4.265 0.162
C9 #16 O1 #4 3.933 -0.061 0.057 -0.118 7.128 3.916 0.061
C9 #16 O2 #5 2.943 1.111 1.983 -0.872 8.114 3.955 0.064
C9 #16 O3 #6 3.831 -0.062 0.097 -0.159 6.257 3.955 0.064
C9 #16 N1 #7 3.608 -0.001 0.290 -0.291 8.835 4.055 0.068
C9 #16 C1 #8 4.020 -0.066 0.085 -0.151 -8.054 4.095 0.067
C9 #16 C2 #9 3.700 -0.027 0.222 -0.250 -4.782 4.075 0.067
C9 #16 C6 #13 2.801 3.870 5.695 -1.825 1.965 4.193 0.068
H1 #17 O3 #6 2.510 -0.019 0.017 -0.036 -26.559 2.494 0.019
H1 #17 C1 #8 2.906 0.008 0.158 -0.150 23.284 3.299 0.033
H1 #17 C3 #10 2.904 0.003 0.148 -0.145 7.685 3.276 0.033
H1 #17 C4 #11 3.222 -0.027 0.063 -0.090 -0.288 3.403 0.031
H1 #17 C5 #12 3.543 -0.029 0.019 -0.048 -5.822 3.403 0.031
H2 #18 S1 #2 2.921 0.776 1.382 -0.606 0.000 3.929 0.044
H2 #18 S2 #3 2.907 0.337 0.807 -0.469 0.000 3.643 0.054
H2 #18 O1 #4 3.137 -0.033 0.064 -0.097 0.000 3.280 0.036
H2 #18 O2 #5 2.888 0.040 0.227 -0.187 0.000 3.368 0.034
H2 #18 C4 #11 3.192 0.051 0.202 -0.151 0.000 3.793 0.025
H2 #18 C9 #16 3.235 0.035 0.173 -0.138 0.000 3.793 0.025
H31 #19 N1 #7 2.736 0.336 0.665 -0.329 0.000 3.563 0.030
H31 #19 C1 #8 2.795 0.301 0.601 -0.300 0.000 3.633 0.027
H31 #19 H1 #17 2.675 -0.020 0.036 -0.056 0.000 2.792 0.021
H31 #19 H2 #18 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022
H32 #20 N1 #7 3.225 -0.011 0.103 -0.114 0.000 3.563 0.030
H32 #20 C1 #8 3.126 0.028 0.174 -0.146 0.000 3.633 0.027
H32 #20 H2 #18 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H5 #21 S2 #3 2.893 0.365 0.849 -0.484 18.368 3.643 0.054
H5 #21 O3 #6 2.671 0.237 0.547 -0.310 -11.899 3.368 0.034
H5 #21 N1 #7 3.386 -0.026 0.057 -0.083 -12.539 3.563 0.030
H5 #21 C7 #14 3.399 -0.004 0.096 -0.100 1.202 3.793 0.025
H5 #21 C8 #15 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H5 #21 C9 #16 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H6 #22 BR1 #1 2.971 0.693 1.332 -0.639 -1.373 3.900 0.055
H6 #22 C4 #11 3.399 -0.004 0.096 -0.101 -0.097 3.793 0.025
H6 #22 C8 #15 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H6 #22 C9 #16 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H6 #22 H5 #21 2.470 0.060 0.203 -0.143 2.224 2.970 0.022
H8 #23 BR1 #1 2.969 0.699 1.341 -0.642 -1.374 3.900 0.055
H8 #23 C4 #11 3.399 -0.004 0.096 -0.100 -0.097 3.793 0.025
H8 #23 C5 #12 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H8 #23 C6 #13 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H9 #24 S2 #3 2.905 0.340 0.811 -0.471 18.291 3.643 0.054
H9 #24 O2 #5 2.550 0.473 0.891 -0.418 -12.454 3.368 0.034
H9 #24 N1 #7 3.752 -0.027 0.015 -0.042 -11.334 3.563 0.030
H9 #24 C2 #9 3.720 -0.027 0.018 -0.045 4.757 3.599 0.028
H9 #24 C5 #12 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H9 #24 C6 #13 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H9 #24 C7 #14 3.399 -0.004 0.096 -0.100 1.202 3.793 0.025
H9 #24 H2 #18 2.987 -0.022 0.020 -0.042 0.000 2.970 0.022
H9 #24 H8 #23 2.470 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT 981051405
New Structure Name/Conformational Index: BEVJER10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CE4R C2 #2 CE4R C3 #3 C=C C4 #4 CSP
N5 #5 NSP C6 #6 CSP N7 #7 NSP C8 #8 C=C
C9 #9 CSP N10 #10 NSP C11 #11 CSP N12 #12 NSP
C1B #13 CE4R C2B #14 CE4R C3B #15 C=C C8B #16 C=C
C4B #17 CSP C6B #18 CSP C9B #19 CSP C11B #20 CSP
N5B #21 NSP N7B #22 NSP N10B #23 NSP N12B #24 NSP
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 30 C2 #2 30 C3 #3 2 C4 #4 4
N5 #5 42 C6 #6 4 N7 #7 42 C8 #8 2
C9 #9 4 N10 #10 42 C11 #11 4 N12 #12 42
C1B #13 30 C2B #14 30 C3B #15 2 C8B #16 2
C4B #17 4 C6B #18 4 C9B #19 4 C11B #20 4
N5B #21 42 N7B #22 42 N10B #23 42 N12B #24 42
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
C9 #9 0.000 N10 #10 0.000 C11 #11 0.000 N12 #12 0.000
C1B #13 0.000 C2B #14 0.000 C3B #15 0.000 C8B #16 0.000
C4B #17 0.000 C6B #18 0.000 C9B #19 0.000 C11B #20 0.000
N5B #21 0.000 N7B #22 0.000 N10B #23 0.000 N12B #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.031 C2 #2 -0.031 C3 #3 0.161 C4 #4 0.492
N5 #5 -0.557 C6 #6 0.492 N7 #7 -0.557 C8 #8 0.161
C9 #9 0.492 N10 #10 -0.557 C11 #11 0.492 N12 #12 -0.557
C1B #13 -0.031 C2B #14 -0.031 C3B #15 0.161 C8B #16 0.161
C4B #17 0.492 C6B #18 0.492 C9B #19 0.492 C11B #20 0.492
N5B #21 -0.557 N7B #22 -0.557 N10B #23 -0.557 N12B #24 -0.557
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 18.75346
Bond Stretching 3.63916
Angle Bending 20.30519
Out-of-Plane Bending 0.34488
Stretch-Bend -1.74648
Bond Torsion
Rotatable Bonds 1.98187
Ring Bonds 8.55155
Total Torsion 10.53342
Nonbonded
vdW Repulsion 42.92602
vdW Attraction -33.65215
Net vdW 9.27387
Electrostatic -23.59657
RMS gradient = 7.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 30 30 1 1.461 1.428 0.033 0.385 5.355
C1 #1 C3 #3 30 2 0 1.357 1.331 0.026 0.365 8.166
C1 #1 C1B #13 30 30 1 1.461 1.428 0.033 0.384 5.355
C2 #2 C8 #8 30 2 0 1.357 1.331 0.026 0.365 8.166
C2 #2 C2B #14 30 30 1 1.461 1.428 0.033 0.384 5.355
C3 #3 C4 #4 2 4 1 1.429 1.415 0.014 0.079 5.657
C3 #3 C6 #6 2 4 1 1.429 1.415 0.014 0.078 5.657
C4 #4 N5 #5 4 42 0 1.159 1.160 -0.001 0.002 16.582
C6 #6 N7 #7 4 42 0 1.159 1.160 -0.001 0.001 16.582
C8 #8 C9 #9 2 4 1 1.429 1.415 0.014 0.079 5.657
C8 #8 C11 #11 2 4 1 1.429 1.415 0.014 0.078 5.657
C9 #9 N10 #10 4 42 0 1.159 1.160 -0.001 0.002 16.582
C11 #11 N12 #12 4 42 0 1.159 1.160 -0.001 0.001 16.582
C1B #13 C2B #14 30 30 1 1.461 1.428 0.033 0.385 5.355
C1B #13 C3B #15 30 2 0 1.357 1.331 0.026 0.365 8.166
C2B #14 C8B #16 30 2 0 1.357 1.331 0.026 0.365 8.166
C3B #15 C4B #17 2 4 1 1.429 1.415 0.014 0.079 5.657
C3B #15 C6B #18 2 4 1 1.429 1.415 0.014 0.078 5.657
C8B #16 C9B #19 2 4 1 1.429 1.415 0.014 0.079 5.657
C8B #16 C11B #20 2 4 1 1.429 1.415 0.014 0.078 5.657
C4B #17 N5B #21 4 42 0 1.159 1.160 -0.001 0.002 16.582
C6B #18 N7B #22 4 42 0 1.159 1.160 -0.001 0.001 16.582
C9B #19 N10B #23 4 42 0 1.159 1.160 -0.001 0.002 16.582
C11B #20 N12B #24 4 42 0 1.159 1.160 -0.001 0.001 16.582
TOTAL BOND STRAIN ENERGY = 3.6392
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 30 30 2 1 136.650 132.225 4.425 0.312 0.751
C2 C1 #1 C1B 30 30 30 8 86.473 93.732 -7.259 1.493 1.230
C3 C1 #1 C1B 2 30 30 1 136.653 132.225 4.428 0.313 0.751
C1 C2 #2 C8 30 30 2 1 136.651 132.225 4.426 0.313 0.751
C1 C2 #2 C2B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230
C8 C2 #2 C2B 2 30 30 1 136.652 132.225 4.427 0.313 0.751
C1 C3 #3 C4 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C1 C3 #3 C6 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C4 C3 #3 C6 4 2 4 2 113.979 124.158 -10.179 2.024 0.832
C3 C4 #4 N5 2 4 42 1 176.328 180.000 -3.672 0.140 0.474
C3 C6 #6 N7 2 4 42 1 176.326 180.000 -3.674 0.140 0.474
C2 C8 #8 C9 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C2 C8 #8 C11 30 2 4 1 122.735 126.938 -4.203 0.326 0.819
C9 C8 #8 C11 4 2 4 2 113.977 124.158 -10.181 2.025 0.832
C8 C9 #9 N10 2 4 42 1 176.324 180.000 -3.676 0.140 0.474
C8 C11 #11 N12 2 4 42 1 176.327 180.000 -3.673 0.140 0.474
C1 C1B #13 C2B 30 30 30 8 86.473 93.732 -7.259 1.493 1.230
C1 C1B #13 C3B 30 30 2 1 136.653 132.225 4.428 0.313 0.751
C2B C1B #13 C3B 30 30 2 1 136.650 132.225 4.425 0.312 0.751
C2 C2B #14 C1B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230
C2 C2B #14 C8B 30 30 2 1 136.652 132.225 4.427 0.313 0.751
C1B C2B #14 C8B 30 30 2 1 136.651 132.225 4.426 0.313 0.751
C1B C3B #15 C4B 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C1B C3B #15 C6B 30 2 4 1 122.732 126.938 -4.206 0.327 0.819
C4B C3B #15 C6B 4 2 4 2 113.979 124.158 -10.179 2.024 0.832
C2B C8B #16 C9B 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C2B C8B #16 C11B 30 2 4 1 122.735 126.938 -4.203 0.326 0.819
C9B C8B #16 C11B 4 2 4 2 113.977 124.158 -10.181 2.025 0.832
C3B C4B #17 N5B 2 4 42 1 176.328 180.000 -3.672 0.140 0.474
C3B C6B #18 N7B 2 4 42 1 176.326 180.000 -3.674 0.140 0.474
C8B C9B #19 N10B 2 4 42 1 176.324 180.000 -3.676 0.140 0.474
C8B C11B #20 N12B 2 4 42 1 176.327 180.000 -3.673 0.140 0.474
TOTAL ANGLE STRAIN ENERGY = 20.3052
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 30 30 2 2 136.650 4.425 0.033 0.109 0.300
C3 C1 #1 C2 2 30 30 2 136.650 4.425 0.026 0.085 0.300
C2 C1 #1 C1B 30 30 30 11 86.473 -7.259 0.033 -0.179 0.300
C1B C1 #1 C2 30 30 30 11 86.473 -7.259 0.033 -0.178 0.300
C3 C1 #1 C1B 2 30 30 2 136.653 4.428 0.026 0.085 0.300
C1B C1 #1 C3 30 30 2 2 136.653 4.428 0.033 0.109 0.300
C1 C2 #2 C8 30 30 2 2 136.651 4.426 0.033 0.109 0.300
C8 C2 #2 C1 2 30 30 2 136.651 4.426 0.026 0.085 0.300
C1 C2 #2 C2B 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300
C2B C2 #2 C1 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300
C8 C2 #2 C2B 2 30 30 2 136.652 4.427 0.026 0.085 0.300
C2B C2 #2 C8 30 30 2 2 136.652 4.427 0.033 0.109 0.300
C1 C3 #3 C4 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C4 C3 #3 C1 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C1 C3 #3 C6 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C6 C3 #3 C1 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C4 C3 #3 C6 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C6 C3 #3 C4 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C2 C8 #8 C9 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C9 C8 #8 C2 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C2 C8 #8 C11 30 2 4 1 122.735 -4.203 0.026 -0.081 0.300
C11 C8 #8 C2 4 2 30 1 122.735 -4.203 0.014 -0.045 0.300
C9 C8 #8 C11 4 2 4 3 113.977 -10.181 0.014 -0.109 0.300
C11 C8 #8 C9 4 2 4 3 113.977 -10.181 0.014 -0.108 0.300
C1 C1B #13 C2B 30 30 30 11 86.473 -7.259 0.033 -0.178 0.300
C2B C1B #13 C1 30 30 30 11 86.473 -7.259 0.033 -0.179 0.300
C1 C1B #13 C3B 30 30 2 2 136.653 4.428 0.033 0.109 0.300
C3B C1B #13 C1 2 30 30 2 136.653 4.428 0.026 0.085 0.300
C2B C1B #13 C3B 30 30 2 2 136.650 4.425 0.033 0.109 0.300
C3B C1B #13 C2B 2 30 30 2 136.650 4.425 0.026 0.085 0.300
C2 C2B #14 C1B 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300
C1B C2B #14 C2 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300
C2 C2B #14 C8B 30 30 2 2 136.652 4.427 0.033 0.109 0.300
C8B C2B #14 C2 2 30 30 2 136.652 4.427 0.026 0.085 0.300
C1B C2B #14 C8B 30 30 2 2 136.651 4.426 0.033 0.109 0.300
C8B C2B #14 C1B 2 30 30 2 136.651 4.426 0.026 0.085 0.300
C1B C3B #15 C4B 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C4B C3B #15 C1B 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C1B C3B #15 C6B 30 2 4 1 122.732 -4.206 0.026 -0.081 0.300
C6B C3B #15 C1B 4 2 30 1 122.732 -4.206 0.014 -0.045 0.300
C4B C3B #15 C6B 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C6B C3B #15 C4B 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C2B C8B #16 C9B 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C9B C8B #16 C2B 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C2B C8B #16 C11B 30 2 4 1 122.735 -4.203 0.026 -0.081 0.300
C11B C8B #16 C2B 4 2 30 1 122.735 -4.203 0.014 -0.045 0.300
C9B C8B #16 C11B 4 2 4 3 113.977 -10.181 0.014 -0.109 0.300
C11B C8B #16 C9B 4 2 4 3 113.977 -10.181 0.014 -0.108 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -1.7465
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 C1B #13 30 30 2 30 -5.051 0.006 0.010
C2 C1 C1B C3 #3 30 30 30 2 3.471 0.003 0.010
C3 C1 C1B C2 #2 2 30 30 30 -5.051 0.006 0.010
C1 C2 C8 C2B #14 30 30 2 30 -5.051 0.006 0.010
C1 C2 C2B C8 #8 30 30 30 2 3.471 0.003 0.010
C8 C2 C2B C1 #1 2 30 30 30 -5.051 0.006 0.010
C1 C3 C4 C6 #6 30 2 4 4 -7.616 0.025 0.020
C1 C3 C6 C4 #4 30 2 4 4 7.616 0.025 0.020
C4 C3 C6 C1 #1 4 2 4 30 -7.009 0.022 0.020
C2 C8 C9 C11 #11 30 2 4 4 -7.615 0.025 0.020
C2 C8 C11 C9 #9 30 2 4 4 7.615 0.025 0.020
C9 C8 C11 C2 #2 4 2 4 30 -7.008 0.022 0.020
C1 C1B C2B C3B #15 30 30 30 2 -3.471 0.003 0.010
C1 C1B C3B C2B #14 30 30 2 30 5.051 0.006 0.010
C2B C1B C3B C1 #1 30 30 2 30 -5.051 0.006 0.010
C2 C2B C1B C8B #16 30 30 30 2 -3.471 0.003 0.010
C2 C2B C8B C1B #13 30 30 2 30 5.051 0.006 0.010
C1B C2B C8B C2 #2 30 30 2 30 -5.051 0.006 0.010
C1B C3B C4B C6B #18 30 2 4 4 -7.616 0.025 0.020
C1B C3B C6B C4B #17 30 2 4 4 7.616 0.025 0.020
C4B C3B C6B C1B #13 4 2 4 30 -7.008 0.022 0.020
C2B C8B C9B C11B #20 30 2 4 4 -7.615 0.025 0.020
C2B C8B C11B C9B #19 30 2 4 4 7.615 0.025 0.020
C9B C8B C11B C2B #14 4 2 4 30 -7.008 0.022 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3449
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C8 #8 C9 30 30 2 4 0 0.847 0.003 0.000 12.000 0.000
C1 C2 #2 C8 #8 C11 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C1 C2 #2 C2B #14 C1B 30 30 30 30 4 -27.858 0.393 0.000 1.800 0.000
C1 C2 #2 C2B #14 C8B 30 30 30 2 1 147.081 0.532 0.000 1.800 0.000
C1 C1B #13 C2B #14 C2 30 30 30 30 4 27.859 0.393 0.000 1.800 0.000
C1 C1B #13 C2B #14 C8B 30 30 30 2 1 -147.081 0.532 0.000 1.800 0.000
C1 C1B #13 C3B #15 C4B 30 30 2 4 0 -171.783 0.245 0.000 12.000 0.000
C1 C1B #13 C3B #15 C6B 30 30 2 4 0 -0.848 0.003 0.000 12.000 0.000
C2 C1 #1 C3 #3 C4 30 30 2 4 0 0.848 0.003 0.000 12.000 0.000
C2 C1 #1 C3 #3 C6 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C2 C1 #1 C1B #13 C2B 30 30 30 30 4 -27.858 0.393 0.000 1.800 0.000
C2 C1 #1 C1B #13 C3B 30 30 30 2 1 147.082 0.532 0.000 1.800 0.000
C2 C2B #14 C1B #13 C3B 30 30 30 2 1 -147.081 0.532 0.000 1.800 0.000
C2 C2B #14 C8B #16 C9B 30 30 2 4 0 -171.784 0.245 0.000 12.000 0.000
C2 C2B #14 C8B #16 C11B 30 30 2 4 0 -0.848 0.003 0.000 12.000 0.000
C3 C1 #1 C2 #2 C8 2 30 30 2 1 37.979 0.682 0.000 1.800 0.000
C3 C1 #1 C2 #2 C2B 2 30 30 30 1 -147.081 0.532 0.000 1.800 0.000
C3 C1 #1 C1B #13 C2B 2 30 30 30 1 147.082 0.532 0.000 1.800 0.000
C3 C1 #1 C1B #13 C3B 2 30 30 2 1 -37.979 0.682 0.000 1.800 0.000
C4 C3 #3 C1 #1 C1B 4 2 30 30 0 -171.783 0.245 0.000 12.000 0.000
C6 C3 #3 C1 #1 C1B 4 2 30 30 0 -0.848 0.003 0.000 12.000 0.000
C8 C2 #2 C1 #1 C1B 2 30 30 30 1 -147.081 0.532 0.000 1.800 0.000
C8 C2 #2 C2B #14 C1B 2 30 30 30 1 147.081 0.532 0.000 1.800 0.000
C8 C2 #2 C2B #14 C8B 2 30 30 2 1 -37.979 0.682 0.000 1.800 0.000
C9 C8 #8 C2 #2 C2B 4 2 30 30 0 -171.784 0.245 0.000 12.000 0.000
C11 C8 #8 C2 #2 C2B 4 2 30 30 0 -0.848 0.003 0.000 12.000 0.000
C1B C1 #1 C2 #2 C2B 30 30 30 30 4 27.859 0.393 0.000 1.800 0.000
C1B C2B #14 C8B #16 C9B 30 30 2 4 0 0.847 0.003 0.000 12.000 0.000
C1B C2B #14 C8B #16 C11B 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C2B C1B #13 C3B #15 C4B 30 30 2 4 0 0.848 0.003 0.000 12.000 0.000
C2B C1B #13 C3B #15 C6B 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C3B C1B #13 C2B #14 C8B 2 30 30 2 1 37.979 0.682 0.000 1.800 0.000
TOTAL TORSION STRAIN ENERGY = 10.5334
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-12.341 9.274 42.926 -33.652 -23.597 1.982
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C2 #2 3.198 0.789 1.550 -0.761 -1.170 4.174 0.068
N5 #5 C1 #1 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N5 #5 C2 #2 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C6 #6 C2 #2 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C6 #6 N5 #5 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N7 #7 C1 #1 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N7 #7 C4 #4 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N7 #7 N5 #5 4.373 -0.051 0.016 -0.067 23.303 3.890 0.072
C8 #8 C3 #3 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C8 #8 C4 #4 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C8 #8 N5 #5 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C9 #9 C1 #1 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C9 #9 C3 #3 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C9 #9 C4 #4 3.296 0.462 1.070 -0.608 24.031 4.154 0.068
C9 #9 N5 #5 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10 #10 C1 #1 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N10 #10 C2 #2 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N10 #10 C3 #3 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N10 #10 C4 #4 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10 #10 N5 #5 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
C11 #11 C1 #1 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C11 #11 N10 #10 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N12 #12 C2 #2 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N12 #12 C9 #9 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N12 #12 N10 #10 4.373 -0.051 0.016 -0.067 23.304 3.890 0.072
C1B #13 C4 #4 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C1B #13 C6 #6 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C1B #13 N7 #7 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C1B #13 C8 #8 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C1B #13 C9 #9 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C1B #13 C11 #11 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C3 #3 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C2B #14 C4 #4 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C6 #6 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C9 #9 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C2B #14 C11 #11 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C2B #14 N12 #12 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C3B #15 C2 #2 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C3B #15 C3 #3 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C3B #15 C6 #6 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C3B #15 N7 #7 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C3B #15 C8 #8 4.492 -0.059 0.028 -0.086 1.895 4.193 0.068
C8B #16 C1 #1 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C8B #16 C3 #3 4.492 -0.059 0.028 -0.086 1.895 4.193 0.068
C8B #16 C8 #8 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C8B #16 C11 #11 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C8B #16 N12 #12 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C8B #16 C3B #15 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C4B #17 C1 #1 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C4B #17 C2 #2 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C4B #17 C2B #14 3.198 0.789 1.550 -0.761 -1.170 4.174 0.068
C4B #17 C8B #16 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C6B #18 C1 #1 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C6B #18 C2 #2 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C6B #18 C3 #3 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C6B #18 C6 #6 3.296 0.462 1.069 -0.608 24.030 4.154 0.068
C6B #18 N7 #7 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
C6B #18 C2B #14 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C9B #19 C1 #1 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C9B #19 C2 #2 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C9B #19 C1B #13 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C9B #19 C3B #15 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C9B #19 C4B #17 3.296 0.462 1.070 -0.608 24.031 4.154 0.068
C11B #20 C1 #1 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C11B #20 C2 #2 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C11B #20 C8 #8 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C11B #20 C11 #11 3.296 0.462 1.069 -0.608 24.030 4.154 0.068
C11B #20 N12 #12 3.478 0.064 0.422 -0.358 -25.805 4.032 0.068
C11B #20 C1B #13 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
N5B #21 C1B #13 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N5B #21 C2B #14 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N5B #21 C8B #16 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N5B #21 C6B #18 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N5B #21 C9B #19 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N7B #22 C1 #1 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N7B #22 C3 #3 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N7B #22 C6 #6 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N7B #22 N7 #7 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
N7B #22 C1B #13 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N7B #22 C4B #17 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N7B #22 N5B #21 4.373 -0.051 0.016 -0.067 23.303 3.890 0.072
N10B #23 C1B #13 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N10B #23 C2B #14 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N10B #23 C3B #15 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N10B #23 C4B #17 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10B #23 C11B #20 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N10B #23 N5B #21 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
N12B #24 C2 #2 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N12B #24 C8 #8 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N12B #24 C11 #11 3.478 0.064 0.422 -0.358 -25.805 4.032 0.068
N12B #24 N12 #12 3.416 0.024 0.361 -0.337 29.739 3.890 0.072
N12B #24 C2B #14 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N12B #24 C9B #19 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N12B #24 N10B #23 4.373 -0.051 0.016 -0.067 23.304 3.890 0.072
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER 981051406
New Structure Name/Conformational Index: BEWCUB
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 1
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=C C3 #3 C=C C4 #4 CR
C5 #5 CR4R C6 #6 CE4R C7 #7 C=ON C8 #8 C=C
S9 #9 S=O C10 #10 C=C C11 #11 C=C N12 #12 NC=O
C13 #13 C=ON O14 #14 O=CN C15 #15 CR O16 #16 O=S
C17 #17 CR C18 #18 CR O19 #19 OC=O C20 #20 COO
O21 #21 O=CO C22 #22 CR O23 #23 O=CN C24 #24 COO
O25 #25 O=CO O26 #26 OC=O C27 #27 CR C28 #28 CB
C29 #29 CB C30 #30 CB C31 #31 CB C32 #32 CB
C33 #33 CB N34 #34 NO2 O35 #35 O2N O36 #36 O2N
H1 #37 HC H2 #38 HC H3 #39 HC H4 #40 HC
H5 #41 HC H6 #42 HNCO H7 #43 HC H8 #44 HC
H9 #45 HC H10 #46 HC H11 #47 HC H12 #48 HC
H13 #49 HC H14 #50 HC H15 #51 HC H16 #52 HC
H17 #53 HC H18 #54 HC H19 #55 HC H20 #56 HC
H21 #57 HC H22 #58 HC H23 #59 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 2 C3 #3 2 C4 #4 1
C5 #5 20 C6 #6 30 C7 #7 3 C8 #8 2
S9 #9 17 C10 #10 2 C11 #11 2 N12 #12 10
C13 #13 3 O14 #14 7 C15 #15 1 O16 #16 7
C17 #17 1 C18 #18 1 O19 #19 6 C20 #20 3
O21 #21 7 C22 #22 1 O23 #23 7 C24 #24 3
O25 #25 7 O26 #26 6 C27 #27 1 C28 #28 37
C29 #29 37 C30 #30 37 C31 #31 37 C32 #32 37
C33 #33 37 N34 #34 45 O35 #35 32 O36 #36 32
H1 #37 5 H2 #38 5 H3 #39 5 H4 #40 5
H5 #41 5 H6 #42 28 H7 #43 5 H8 #44 5
H9 #45 5 H10 #46 5 H11 #47 5 H12 #48 5
H13 #49 5 H14 #50 5 H15 #51 5 H16 #52 5
H17 #53 5 H18 #54 5 H19 #55 5 H20 #56 5
H21 #57 5 H22 #58 5 H23 #59 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
S9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000
C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000
C17 #17 0.000 C18 #18 0.000 O19 #19 0.000 C20 #20 0.000
O21 #21 0.000 C22 #22 0.000 O23 #23 0.000 C24 #24 0.000
O25 #25 0.000 O26 #26 0.000 C27 #27 0.000 C28 #28 0.000
C29 #29 0.000 C30 #30 0.000 C31 #31 0.000 C32 #32 0.000
C33 #33 0.000 N34 #34 0.000 O35 #35 0.000 O36 #36 0.000
H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.000
H5 #41 0.000 H6 #42 0.000 H7 #43 0.000 H8 #44 0.000
H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000
H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000
H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.000
H21 #57 0.000 H22 #58 0.000 H23 #59 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.394 C2 #2 0.123 C3 #3 -0.082 C4 #4 0.138
C5 #5 0.363 C6 #6 -0.240 C7 #7 0.701 C8 #8 -0.245
S9 #9 0.388 C10 #10 -0.094 C11 #11 -0.041 N12 #12 -0.539
C13 #13 0.569 O14 #14 -0.570 C15 #15 0.061 O16 #16 -0.500
C17 #17 0.138 C18 #18 0.418 O19 #19 -0.430 C20 #20 0.659
O21 #21 -0.570 C22 #22 0.061 O23 #23 -0.570 C24 #24 0.706
O25 #25 -0.570 O26 #26 -0.430 C27 #27 0.423 C28 #28 -0.143
C29 #29 -0.150 C30 #30 -0.150 C31 #31 0.133 C32 #32 -0.150
C33 #33 -0.150 N34 #34 0.907 O35 #35 -0.520 O36 #36 -0.520
H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.150
H5 #41 0.150 H6 #42 0.370 H7 #43 0.000 H8 #44 0.000
H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000
H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000
H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.150
H21 #57 0.150 H22 #58 0.150 H23 #59 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 52.60975
Bond Stretching 4.74852
Angle Bending 20.68368
Out-of-Plane Bending -4.39092
Stretch-Bend 0.13645
Bond Torsion
Rotatable Bonds 3.00763
Ring Bonds 21.64355
Total Torsion 24.65118
Nonbonded
vdW Repulsion 117.61467
vdW Attraction -69.43111
Net vdW 48.18356
Electrostatic -41.40271
RMS gradient = 3.62E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 2 0 1.387 1.362 0.025 0.280 6.329
N1 #1 C5 #5 10 20 0 1.483 1.456 0.027 0.205 4.240
N1 #1 C7 #7 10 3 0 1.370 1.369 0.001 0.001 5.829
C2 #2 C3 #3 2 2 0 1.342 1.333 0.009 0.054 9.505
C2 #2 C24 #24 2 3 1 1.491 1.468 0.023 0.172 4.565
C3 #3 C4 #4 2 1 0 1.500 1.482 0.018 0.103 4.539
C3 #3 S9 #9 2 17 0 1.766 1.773 -0.007 0.011 3.247
C4 #4 C5 #5 1 20 0 1.529 1.504 0.025 0.195 4.650
C4 #4 H1 #37 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #4 H2 #38 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 C6 #6 20 30 0 1.514 1.507 0.007 0.015 3.977
C5 #5 H3 #39 20 5 0 1.098 1.093 0.005 0.008 4.852
C6 #6 C7 #7 30 3 1 1.465 1.471 -0.006 0.011 4.481
C6 #6 C8 #8 30 2 0 1.346 1.331 0.015 0.132 8.166
C7 #7 O23 #23 3 7 0 1.212 1.222 -0.010 0.091 12.950
C8 #8 C17 #17 2 1 0 1.509 1.482 0.027 0.231 4.539
C8 #8 C18 #18 2 1 0 1.517 1.482 0.035 0.383 4.539
S9 #9 C10 #10 17 2 0 1.793 1.773 0.020 0.091 3.247
S9 #9 O16 #16 17 7 0 1.500 1.500 0.000 0.000 8.770
C10 #10 C11 #11 2 2 0 1.339 1.333 0.006 0.027 9.505
C10 #10 H4 #40 2 5 0 1.084 1.083 0.001 0.000 5.170
C11 #11 N12 #12 2 10 0 1.374 1.362 0.012 0.069 6.329
C11 #11 H5 #41 2 5 0 1.090 1.083 0.007 0.019 5.170
N12 #12 C13 #13 10 3 0 1.384 1.369 0.015 0.090 5.829
N12 #12 H6 #42 10 28 0 1.013 1.015 -0.002 0.001 6.663
C13 #13 O14 #14 3 7 0 1.228 1.222 0.006 0.030 12.950
C13 #13 C15 #15 3 1 0 1.506 1.492 0.014 0.058 4.190
C15 #15 H7 #43 1 5 0 1.094 1.093 0.001 0.000 4.766
C15 #15 H8 #44 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #15 H9 #45 1 5 0 1.094 1.093 0.001 0.000 4.766
C17 #17 H10 #46 1 5 0 1.095 1.093 0.002 0.002 4.766
C17 #17 H11 #47 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H12 #48 1 5 0 1.095 1.093 0.002 0.001 4.766
C18 #18 O19 #19 1 6 0 1.431 1.418 0.013 0.063 5.047
C18 #18 H13 #49 1 5 0 1.097 1.093 0.004 0.005 4.766
C18 #18 H14 #50 1 5 0 1.097 1.093 0.004 0.005 4.766
O19 #19 C20 #20 6 3 0 1.361 1.355 0.006 0.016 5.801
C20 #20 O21 #21 3 7 0 1.222 1.222 0.000 0.000 12.950
C20 #20 C22 #22 3 1 0 1.498 1.492 0.006 0.011 4.190
C22 #22 H15 #51 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #22 H16 #52 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #22 H17 #53 1 5 0 1.093 1.093 0.000 0.000 4.766
C24 #24 O25 #25 3 7 0 1.222 1.222 0.000 0.000 12.950
C24 #24 O26 #26 3 6 0 1.355 1.355 0.000 0.000 5.801
O26 #26 C27 #27 6 1 0 1.432 1.418 0.014 0.071 5.047
C27 #27 C28 #28 1 37 0 1.510 1.486 0.024 0.194 4.957
C27 #27 H18 #54 1 5 0 1.096 1.093 0.003 0.003 4.766
C27 #27 H19 #55 1 5 0 1.097 1.093 0.004 0.005 4.766
C28 #28 C29 #29 37 37 0 1.403 1.374 0.029 0.313 5.573
C28 #28 C33 #33 37 37 0 1.404 1.374 0.030 0.333 5.573
C29 #29 C30 #30 37 37 0 1.397 1.374 0.023 0.209 5.573
C29 #29 H22 #58 37 5 0 1.089 1.084 0.005 0.009 5.306
C30 #30 C31 #31 37 37 0 1.401 1.374 0.027 0.271 5.573
C30 #30 H23 #59 37 5 0 1.088 1.084 0.004 0.006 5.306
C31 #31 C32 #32 37 37 0 1.399 1.374 0.025 0.246 5.573
C31 #31 N34 #34 37 45 0 1.468 1.431 0.037 0.425 4.705
C32 #32 C33 #33 37 37 0 1.397 1.374 0.023 0.199 5.573
C32 #32 H20 #56 37 5 0 1.088 1.084 0.004 0.006 5.306
C33 #33 H21 #57 37 5 0 1.090 1.084 0.006 0.014 5.306
N34 #34 O35 #35 45 32 0 1.240 1.233 0.007 0.031 9.420
N34 #34 O36 #36 45 32 0 1.239 1.233 0.006 0.028 9.420
TOTAL BOND STRAIN ENERGY = 4.7485
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 2 10 20 0 108.198 111.544 -3.346 0.284 1.132
C2 N1 #1 C7 2 10 3 0 119.716 120.703 -0.987 0.022 1.000
C5 N1 #1 C7 20 10 3 4 93.193 93.349 -0.156 0.001 1.371
N1 C2 #2 C3 10 2 2 0 111.893 120.828 -8.935 1.865 1.003
N1 C2 #2 C24 10 2 3 1 121.131 115.698 5.433 0.647 1.039
C3 C2 #2 C24 2 2 3 1 126.970 111.297 15.673 2.614 0.545
C2 C3 #3 C4 2 2 1 0 111.148 122.141 -10.993 1.917 0.672
C2 C3 #3 S9 2 2 17 0 125.527 117.167 8.360 1.410 0.977
C4 C3 #3 S9 1 2 17 0 123.268 121.868 1.400 0.038 0.883
C3 C4 #4 C5 2 1 20 0 102.236 107.448 -5.212 0.650 1.053
C3 C4 #4 H1 2 1 5 0 111.346 110.292 1.054 0.015 0.632
C3 C4 #4 H2 2 1 5 0 111.007 110.292 0.715 0.007 0.632
C5 C4 #4 H1 20 1 5 0 112.392 111.000 1.392 0.030 0.706
C5 C4 #4 H2 20 1 5 0 110.630 111.000 -0.370 0.002 0.706
H1 C4 #4 H2 5 1 5 0 109.117 108.836 0.281 0.001 0.516
N1 C5 #5 C4 10 20 1 0 105.897 110.057 -4.160 0.429 1.100
N1 C5 #5 C6 10 20 30 4 85.994 86.657 -0.663 0.015 1.507
N1 C5 #5 H3 10 20 5 0 111.020 112.010 -0.990 0.014 0.663
C4 C5 #5 C6 1 20 30 0 120.309 115.220 5.089 0.497 0.908
C4 C5 #5 H3 1 20 5 0 113.281 114.057 -0.776 0.006 0.417
C6 C5 #5 H3 30 20 5 0 115.906 116.038 -0.132 0.000 0.688
C5 C6 #6 C7 20 30 3 7 88.225 89.957 -1.732 0.085 1.280
C5 C6 #6 C8 20 30 2 0 136.747 132.187 4.560 0.321 0.727
C7 C6 #6 C8 3 30 2 1 135.022 128.756 6.266 0.640 0.778
N1 C7 #7 C6 10 3 30 7 92.191 90.508 1.683 0.088 1.438
N1 C7 #7 O23 10 3 7 0 132.976 127.152 5.824 0.647 0.907
C6 C7 #7 O23 30 3 7 1 134.602 129.010 5.592 0.640 0.972
C6 C8 #8 C17 30 2 1 0 122.542 124.605 -2.063 0.078 0.826
C6 C8 #8 C18 30 2 1 0 124.636 124.605 0.031 0.000 0.826
C17 C8 #8 C18 1 2 1 0 112.821 118.043 -5.222 0.466 0.752
C3 S9 #9 C10 2 17 2 0 99.706 97.901 1.805 0.093 1.313
C3 S9 #9 O16 2 17 7 0 104.651 105.412 -0.761 0.019 1.478
C10 S9 #9 O16 2 17 7 0 105.863 105.412 0.451 0.007 1.478
S9 C10 #10 C11 17 2 2 0 119.629 117.167 2.462 0.128 0.977
S9 C10 #10 H4 17 2 5 0 119.203 124.000 -4.797 0.257 0.492
C11 C10 #10 H4 2 2 5 0 121.165 121.004 0.161 0.000 0.535
C10 C11 #11 N12 2 2 10 0 122.493 120.828 1.665 0.060 1.003
C10 C11 #11 H5 2 2 5 0 121.686 121.004 0.682 0.005 0.535
N12 C11 #11 H5 10 2 5 0 115.822 114.859 0.963 0.013 0.667
C11 N12 #12 C13 2 10 3 0 122.915 120.703 2.212 0.106 1.000
C11 N12 #12 H6 2 10 28 0 118.622 118.553 0.069 0.000 0.638
C13 N12 #12 H6 3 10 28 0 118.463 120.277 -1.814 0.042 0.575
N12 C13 #13 O14 10 3 7 0 124.573 127.152 -2.579 0.135 0.907
N12 C13 #13 C15 10 3 1 0 113.602 112.735 0.867 0.016 0.984
O14 C13 #13 C15 7 3 1 0 121.797 124.410 -2.613 0.143 0.938
C13 C15 #15 H7 3 1 5 0 111.504 108.385 3.119 0.136 0.650
C13 C15 #15 H8 3 1 5 0 109.154 108.385 0.769 0.008 0.650
C13 C15 #15 H9 3 1 5 0 109.140 108.385 0.755 0.008 0.650
H7 C15 #15 H8 5 1 5 0 109.260 108.836 0.424 0.002 0.516
H7 C15 #15 H9 5 1 5 0 108.065 108.836 -0.771 0.007 0.516
H8 C15 #15 H9 5 1 5 0 109.696 108.836 0.860 0.008 0.516
C8 C17 #17 H10 2 1 5 0 110.150 110.292 -0.142 0.000 0.632
C8 C17 #17 H11 2 1 5 0 112.813 110.292 2.521 0.087 0.632
C8 C17 #17 H12 2 1 5 0 110.171 110.292 -0.121 0.000 0.632
H10 C17 #17 H11 5 1 5 0 107.484 108.836 -1.352 0.021 0.516
H10 C17 #17 H12 5 1 5 0 108.449 108.836 -0.387 0.002 0.516
H11 C17 #17 H12 5 1 5 0 107.629 108.836 -1.207 0.017 0.516
C8 C18 #18 O19 2 1 6 0 110.979 108.699 2.280 0.120 1.074
C8 C18 #18 H13 2 1 5 0 108.972 110.292 -1.320 0.024 0.632
C8 C18 #18 H14 2 1 5 0 108.932 110.292 -1.360 0.026 0.632
O19 C18 #18 H13 6 1 5 0 109.269 108.577 0.692 0.008 0.781
O19 C18 #18 H14 6 1 5 0 109.028 108.577 0.451 0.003 0.781
H13 C18 #18 H14 5 1 5 0 109.646 108.836 0.810 0.007 0.516
C18 O19 #19 C20 1 6 3 0 113.599 108.055 5.544 0.598 0.923
O19 C20 #20 O21 6 3 7 0 125.362 124.425 0.937 0.022 1.155
O19 C20 #20 C22 6 3 1 0 109.971 109.716 0.255 0.001 1.043
O21 C20 #20 C22 7 3 1 0 124.666 124.410 0.256 0.001 0.938
C20 C22 #22 H15 3 1 5 0 109.812 108.385 1.427 0.029 0.650
C20 C22 #22 H16 3 1 5 0 109.364 108.385 0.979 0.014 0.650
C20 C22 #22 H17 3 1 5 0 109.787 108.385 1.402 0.028 0.650
H15 C22 #22 H16 5 1 5 0 108.585 108.836 -0.251 0.001 0.516
H15 C22 #22 H17 5 1 5 0 110.603 108.836 1.767 0.035 0.516
H16 C22 #22 H17 5 1 5 0 108.658 108.836 -0.178 0.000 0.516
C2 C24 #24 O25 2 3 7 1 124.376 122.623 1.753 0.062 0.936
C2 C24 #24 O26 2 3 6 1 110.068 106.510 3.558 0.252 0.932
O25 C24 #24 O26 7 3 6 0 125.533 124.425 1.108 0.031 1.155
C24 O26 #26 C27 3 6 1 0 115.634 108.055 7.579 1.101 0.923
O26 C27 #27 C28 6 1 37 0 110.862 107.978 2.884 0.157 0.878
O26 C27 #27 H18 6 1 5 0 107.472 108.577 -1.105 0.021 0.781
O26 C27 #27 H19 6 1 5 0 110.935 108.577 2.358 0.094 0.781
C28 C27 #27 H18 37 1 5 0 108.762 109.491 -0.729 0.007 0.627
C28 C27 #27 H19 37 1 5 0 112.243 109.491 2.752 0.102 0.627
H18 C27 #27 H19 5 1 5 0 106.326 108.836 -2.510 0.073 0.516
C27 C28 #28 C29 1 37 37 0 120.522 120.419 0.103 0.000 0.803
C27 C28 #28 C33 1 37 37 0 120.281 120.419 -0.138 0.000 0.803
C29 C28 #28 C33 37 37 37 0 119.197 119.977 -0.780 0.009 0.669
C28 C29 #29 C30 37 37 37 0 120.546 119.977 0.569 0.005 0.669
C28 C29 #29 H22 37 37 5 0 120.340 120.571 -0.231 0.001 0.563
C30 C29 #29 H22 37 37 5 0 119.110 120.571 -1.461 0.027 0.563
C29 C30 #30 C31 37 37 37 0 119.565 119.977 -0.412 0.002 0.669
C29 C30 #30 H23 37 37 5 0 119.124 120.571 -1.447 0.026 0.563
C31 C30 #30 H23 37 37 5 0 121.310 120.571 0.739 0.007 0.563
C30 C31 #31 C32 37 37 37 0 120.544 119.977 0.567 0.005 0.669
C30 C31 #31 N34 37 37 45 0 119.710 112.337 7.373 1.259 1.114
C32 C31 #31 N34 37 37 45 0 119.745 112.337 7.408 1.271 1.114
C31 C32 #32 C33 37 37 37 0 119.437 119.977 -0.540 0.004 0.669
C31 C32 #32 H20 37 37 5 0 121.544 120.571 0.973 0.012 0.563
C33 C32 #32 H20 37 37 5 0 119.018 120.571 -1.553 0.030 0.563
C28 C33 #33 C32 37 37 37 0 120.710 119.977 0.733 0.008 0.669
C28 C33 #33 H21 37 37 5 0 120.119 120.571 -0.452 0.003 0.563
C32 C33 #33 H21 37 37 5 0 119.161 120.571 -1.410 0.025 0.563
C31 N34 #34 O35 37 45 32 0 117.717 117.857 -0.140 0.001 1.298
C31 N34 #34 O36 37 45 32 0 117.839 117.857 -0.018 0.000 1.298
O35 N34 #34 O36 32 45 32 0 124.443 128.036 -3.593 0.426 1.467
TOTAL ANGLE STRAIN ENERGY = 20.6837
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 2 10 20 0 108.198 -3.346 0.025 -0.064 0.300
C5 N1 #1 C2 20 10 2 0 108.198 -3.346 0.027 -0.067 0.300
C2 N1 #1 C7 2 10 3 0 119.716 -0.987 0.025 -0.019 0.300
C7 N1 #1 C2 3 10 2 0 119.716 -0.987 0.001 -0.001 0.300
C5 N1 #1 C7 20 10 3 4 93.193 -0.156 0.027 -0.003 0.300
C7 N1 #1 C5 3 10 20 4 93.193 -0.156 0.001 0.000 0.300
N1 C2 #2 C3 10 2 2 0 111.893 -8.935 0.025 -0.171 0.300
C3 C2 #2 N1 2 2 10 0 111.893 -8.935 0.009 -0.061 0.300
N1 C2 #2 C24 10 2 3 1 121.131 5.433 0.025 0.104 0.300
C24 C2 #2 N1 3 2 10 1 121.131 5.433 0.023 0.096 0.300
C3 C2 #2 C24 2 2 3 2 126.970 15.673 0.009 0.055 0.155
C24 C2 #2 C3 3 2 2 2 126.970 15.673 0.023 0.103 0.112
C2 C3 #3 C4 2 2 1 0 111.148 -10.993 0.009 -0.051 0.207
C4 C3 #3 C2 1 2 2 0 111.148 -10.993 0.018 -0.101 0.203
C2 C3 #3 S9 2 2 17 0 125.527 8.360 0.009 0.057 0.300
S9 C3 #3 C2 17 2 2 0 125.527 8.360 -0.007 -0.071 0.500
C4 C3 #3 S9 1 2 17 0 123.268 1.400 0.018 0.019 0.300
S9 C3 #3 C4 17 2 1 0 123.268 1.400 -0.007 -0.012 0.500
C3 C4 #4 C5 2 1 20 0 102.236 -5.212 0.018 -0.071 0.300
C5 C4 #4 C3 20 1 2 0 102.236 -5.212 0.025 -0.097 0.300
C3 C4 #4 H1 2 1 5 0 111.346 1.054 0.018 0.011 0.234
H1 C4 #4 C3 5 1 2 0 111.346 1.054 0.002 0.001 0.088
C3 C4 #4 H2 2 1 5 0 111.007 0.715 0.018 0.008 0.234
H2 C4 #4 C3 5 1 2 0 111.007 0.715 0.002 0.000 0.088
C5 C4 #4 H1 20 1 5 0 112.392 1.392 0.025 0.028 0.327
H1 C4 #4 C5 5 1 20 0 112.392 1.392 0.002 0.001 0.069
C5 C4 #4 H2 20 1 5 0 110.630 -0.370 0.025 -0.008 0.327
H2 C4 #4 C5 5 1 20 0 110.630 -0.370 0.002 0.000 0.069
H1 C4 #4 H2 5 1 5 0 109.117 0.281 0.002 0.000 0.115
H2 C4 #4 H1 5 1 5 0 109.117 0.281 0.002 0.000 0.115
N1 C5 #5 C4 10 20 1 0 105.897 -4.160 0.027 -0.083 0.300
C4 C5 #5 N1 1 20 10 0 105.897 -4.160 0.025 -0.078 0.300
N1 C5 #5 C6 10 20 30 4 85.994 -0.663 0.027 -0.013 0.300
C6 C5 #5 N1 30 20 10 4 85.994 -0.663 0.007 -0.004 0.300
N1 C5 #5 H3 10 20 5 0 111.020 -0.990 0.027 -0.020 0.300
H3 C5 #5 N1 5 20 10 0 111.020 -0.990 0.005 -0.001 0.100
C4 C5 #5 C6 1 20 30 0 120.309 5.089 0.025 0.095 0.300
C6 C5 #5 C4 30 20 1 0 120.309 5.089 0.007 0.028 0.300
C4 C5 #5 H3 1 20 5 0 113.281 -0.776 0.025 -0.014 0.290
H3 C5 #5 C4 5 20 1 0 113.281 -0.776 0.005 -0.001 0.098
C6 C5 #5 H3 30 20 5 0 115.906 -0.132 0.007 0.000 0.123
H3 C5 #5 C6 5 20 30 0 115.906 -0.132 0.005 0.000 0.108
C5 C6 #6 C7 20 30 3 9 88.225 -1.732 0.007 -0.010 0.300
C7 C6 #6 C5 3 30 20 9 88.225 -1.732 -0.006 0.008 0.300
C5 C6 #6 C8 20 30 2 0 136.747 4.560 0.007 0.025 0.300
C8 C6 #6 C5 2 30 20 0 136.747 4.560 0.015 0.052 0.300
C7 C6 #6 C8 3 30 2 2 135.022 6.266 -0.006 -0.028 0.300
C8 C6 #6 C7 2 30 3 2 135.022 6.266 0.015 0.072 0.300
N1 C7 #7 C6 10 3 30 10 92.191 1.683 0.001 0.002 0.300
C6 C7 #7 N1 30 3 10 10 92.191 1.683 -0.006 -0.008 0.300
N1 C7 #7 O23 10 3 7 0 132.976 5.824 0.001 0.007 0.353
O23 C7 #7 N1 7 3 10 0 132.976 5.824 -0.010 -0.110 0.771
C6 C7 #7 O23 30 3 7 2 134.602 5.592 -0.006 -0.025 0.300
O23 C7 #7 C6 7 3 30 2 134.602 5.592 -0.010 -0.041 0.300
C6 C8 #8 C17 30 2 1 0 122.542 -2.063 0.015 -0.024 0.300
C17 C8 #8 C6 1 2 30 0 122.542 -2.063 0.027 -0.043 0.300
C6 C8 #8 C18 30 2 1 0 124.636 0.031 0.015 0.000 0.300
C18 C8 #8 C6 1 2 30 0 124.636 0.031 0.035 0.001 0.300
C17 C8 #8 C18 1 2 1 0 112.821 -5.222 0.027 -0.090 0.250
C18 C8 #8 C17 1 2 1 0 112.821 -5.222 0.035 -0.116 0.250
C3 S9 #9 C10 2 17 2 0 99.706 1.805 -0.007 -0.009 0.300
C10 S9 #9 C3 2 17 2 0 99.706 1.805 0.020 0.027 0.300
C3 S9 #9 O16 2 17 7 0 104.651 -0.761 -0.007 0.004 0.300
O16 S9 #9 C3 7 17 2 0 104.651 -0.761 0.000 0.000 0.300
C10 S9 #9 O16 2 17 7 0 105.863 0.451 0.020 0.007 0.300
O16 S9 #9 C10 7 17 2 0 105.863 0.451 0.000 0.000 0.300
S9 C10 #10 C11 17 2 2 0 119.629 2.462 0.020 0.062 0.500
C11 C10 #10 S9 2 2 17 0 119.629 2.462 0.006 0.012 0.300
S9 C10 #10 H4 17 2 5 0 119.203 -4.797 0.020 -0.085 0.350
H4 C10 #10 S9 5 2 17 0 119.203 -4.797 0.001 -0.001 0.050
C11 C10 #10 H4 2 2 5 0 121.165 0.161 0.006 0.001 0.207
H4 C10 #10 C11 5 2 2 0 121.165 0.161 0.001 0.000 0.157
C10 C11 #11 N12 2 2 10 0 122.493 1.665 0.006 0.008 0.300
N12 C11 #11 C10 10 2 2 0 122.493 1.665 0.012 0.016 0.300
C10 C11 #11 H5 2 2 5 0 121.686 0.682 0.006 0.002 0.207
H5 C11 #11 C10 5 2 2 0 121.686 0.682 0.007 0.002 0.157
N12 C11 #11 H5 10 2 5 0 115.822 0.963 0.012 0.009 0.300
H5 C11 #11 N12 5 2 10 0 115.822 0.963 0.007 0.002 0.100
C11 N12 #12 C13 2 10 3 0 122.915 2.212 0.012 0.021 0.300
C13 N12 #12 C11 3 10 2 0 122.915 2.212 0.015 0.025 0.300
C11 N12 #12 H6 2 10 28 0 118.622 0.069 0.012 0.001 0.300
H6 N12 #12 C11 28 10 2 0 118.622 0.069 -0.002 0.000 0.100
C13 N12 #12 H6 3 10 28 0 118.463 -1.814 0.015 -0.009 0.137
H6 N12 #12 C13 28 10 3 0 118.463 -1.814 -0.002 0.001 0.066
N12 C13 #13 O14 10 3 7 0 124.573 -2.579 0.015 -0.034 0.353
O14 C13 #13 N12 7 3 10 0 124.573 -2.579 0.006 -0.029 0.771
N12 C13 #13 C15 10 3 1 0 113.602 0.867 0.015 0.024 0.732
C15 C13 #13 N12 1 3 10 0 113.602 0.867 0.014 0.007 0.223
O14 C13 #13 C15 7 3 1 0 121.797 -2.613 0.006 -0.032 0.856
C15 C13 #13 O14 1 3 7 0 121.797 -2.613 0.014 -0.014 0.154
C13 C15 #15 H7 3 1 5 0 111.504 3.119 0.014 0.017 0.157
H7 C15 #15 C13 5 1 3 0 111.504 3.119 0.001 0.000 0.115
C13 C15 #15 H8 3 1 5 0 109.154 0.769 0.014 0.004 0.157
H8 C15 #15 C13 5 1 3 0 109.154 0.769 0.000 0.000 0.115
C13 C15 #15 H9 3 1 5 0 109.140 0.755 0.014 0.004 0.157
H9 C15 #15 C13 5 1 3 0 109.140 0.755 0.001 0.000 0.115
H7 C15 #15 H8 5 1 5 0 109.260 0.424 0.001 0.000 0.115
H8 C15 #15 H7 5 1 5 0 109.260 0.424 0.000 0.000 0.115
H7 C15 #15 H9 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H9 C15 #15 H7 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H8 C15 #15 H9 5 1 5 0 109.696 0.860 0.000 0.000 0.115
H9 C15 #15 H8 5 1 5 0 109.696 0.860 0.001 0.000 0.115
C8 C17 #17 H10 2 1 5 0 110.150 -0.142 0.027 -0.002 0.234
H10 C17 #17 C8 5 1 2 0 110.150 -0.142 0.002 0.000 0.088
C8 C17 #17 H11 2 1 5 0 112.813 2.521 0.027 0.041 0.234
H11 C17 #17 C8 5 1 2 0 112.813 2.521 0.000 0.000 0.088
C8 C17 #17 H12 2 1 5 0 110.171 -0.121 0.027 -0.002 0.234
H12 C17 #17 C8 5 1 2 0 110.171 -0.121 0.002 0.000 0.088
H10 C17 #17 H11 5 1 5 0 107.484 -1.352 0.002 -0.001 0.115
H11 C17 #17 H10 5 1 5 0 107.484 -1.352 0.000 0.000 0.115
H10 C17 #17 H12 5 1 5 0 108.449 -0.387 0.002 0.000 0.115
H12 C17 #17 H10 5 1 5 0 108.449 -0.387 0.002 0.000 0.115
H11 C17 #17 H12 5 1 5 0 107.629 -1.207 0.000 0.000 0.115
H12 C17 #17 H11 5 1 5 0 107.629 -1.207 0.002 -0.001 0.115
C8 C18 #18 O19 2 1 6 0 110.979 2.280 0.035 0.037 0.183
O19 C18 #18 C8 6 1 2 0 110.979 2.280 0.013 0.030 0.387
C8 C18 #18 H13 2 1 5 0 108.972 -1.320 0.035 -0.028 0.234
H13 C18 #18 C8 5 1 2 0 108.972 -1.320 0.004 -0.001 0.088
C8 C18 #18 H14 2 1 5 0 108.932 -1.360 0.035 -0.028 0.234
H14 C18 #18 C8 5 1 2 0 108.932 -1.360 0.004 -0.001 0.088
O19 C18 #18 H13 6 1 5 0 109.269 0.692 0.013 0.010 0.436
H13 C18 #18 O19 5 1 6 0 109.269 0.692 0.004 0.000 0.013
O19 C18 #18 H14 6 1 5 0 109.028 0.451 0.013 0.007 0.436
H14 C18 #18 O19 5 1 6 0 109.028 0.451 0.004 0.000 0.013
H13 C18 #18 H14 5 1 5 0 109.646 0.810 0.004 0.001 0.115
H14 C18 #18 H13 5 1 5 0 109.646 0.810 0.004 0.001 0.115
C18 O19 #19 C20 1 6 3 0 113.599 5.544 0.013 -0.028 -0.153
C20 O19 #19 C18 3 6 1 0 113.599 5.544 0.006 0.022 0.252
O19 C20 #20 O21 6 3 7 0 125.362 0.937 0.006 0.007 0.494
O21 C20 #20 O19 7 3 6 0 125.362 0.937 0.000 0.000 0.578
O19 C20 #20 C22 6 3 1 0 109.971 0.255 0.006 0.003 0.732
C22 C20 #20 O19 1 3 6 0 109.971 0.255 0.006 0.001 0.338
O21 C20 #20 C22 7 3 1 0 124.666 0.256 0.000 0.000 0.856
C22 C20 #20 O21 1 3 7 0 124.666 0.256 0.006 0.001 0.154
C20 C22 #22 H15 3 1 5 0 109.812 1.427 0.006 0.003 0.157
H15 C22 #22 C20 5 1 3 0 109.812 1.427 0.000 0.000 0.115
C20 C22 #22 H16 3 1 5 0 109.364 0.979 0.006 0.002 0.157
H16 C22 #22 C20 5 1 3 0 109.364 0.979 0.001 0.000 0.115
C20 C22 #22 H17 3 1 5 0 109.787 1.402 0.006 0.003 0.157
H17 C22 #22 C20 5 1 3 0 109.787 1.402 0.000 0.000 0.115
H15 C22 #22 H16 5 1 5 0 108.585 -0.251 0.000 0.000 0.115
H16 C22 #22 H15 5 1 5 0 108.585 -0.251 0.001 0.000 0.115
H15 C22 #22 H17 5 1 5 0 110.603 1.767 0.000 0.000 0.115
H17 C22 #22 H15 5 1 5 0 110.603 1.767 0.000 0.000 0.115
H16 C22 #22 H17 5 1 5 0 108.658 -0.178 0.001 0.000 0.115
H17 C22 #22 H16 5 1 5 0 108.658 -0.178 0.000 0.000 0.115
C2 C24 #24 O25 2 3 7 1 124.376 1.753 0.023 0.022 0.214
O25 C24 #24 C2 7 3 2 1 124.376 1.753 0.000 0.001 0.794
C2 C24 #24 O26 2 3 6 1 110.068 3.558 0.023 0.090 0.429
O26 C24 #24 C2 6 3 2 1 110.068 3.558 0.000 0.002 0.473
O25 C24 #24 O26 7 3 6 0 125.533 1.108 0.000 0.000 0.578
O26 C24 #24 O25 6 3 7 0 125.533 1.108 0.000 0.001 0.494
C24 O26 #26 C27 3 6 1 0 115.634 7.579 0.000 0.002 0.252
C27 O26 #26 C24 1 6 3 0 115.634 7.579 0.014 -0.041 -0.153
O26 C27 #27 C28 6 1 37 0 110.862 2.884 0.014 0.032 0.310
C28 C27 #27 O26 37 1 6 0 110.862 2.884 0.024 0.028 0.160
O26 C27 #27 H18 6 1 5 0 107.472 -1.105 0.014 -0.017 0.436
H18 C27 #27 O26 5 1 6 0 107.472 -1.105 0.003 0.000 0.013
O26 C27 #27 H19 6 1 5 0 110.935 2.358 0.014 0.037 0.436
H19 C27 #27 O26 5 1 6 0 110.935 2.358 0.004 0.000 0.013
C28 C27 #27 H18 37 1 5 0 108.762 -0.729 0.024 -0.013 0.287
H18 C27 #27 C28 5 1 37 0 108.762 -0.729 0.003 0.000 0.074
C28 C27 #27 H19 37 1 5 0 112.243 2.752 0.024 0.047 0.287
H19 C27 #27 C28 5 1 37 0 112.243 2.752 0.004 0.002 0.074
H18 C27 #27 H19 5 1 5 0 106.326 -2.510 0.003 -0.002 0.115
H19 C27 #27 H18 5 1 5 0 106.326 -2.510 0.004 -0.003 0.115
C27 C28 #28 C29 1 37 37 0 120.522 0.103 0.024 0.003 0.485
C29 C28 #28 C27 37 37 1 0 120.522 0.103 0.029 0.002 0.311
C27 C28 #28 C33 1 37 37 0 120.281 -0.138 0.024 -0.004 0.485
C33 C28 #28 C27 37 37 1 0 120.281 -0.138 0.030 -0.003 0.311
C29 C28 #28 C33 37 37 37 0 119.197 -0.780 0.029 0.023 -0.411
C33 C28 #28 C29 37 37 37 0 119.197 -0.780 0.030 0.024 -0.411
C28 C29 #29 C30 37 37 37 0 120.546 0.569 0.029 -0.017 -0.411
C30 C29 #29 C28 37 37 37 0 120.546 0.569 0.023 -0.014 -0.411
C28 C29 #29 H22 37 37 5 0 120.340 -0.231 0.029 -0.004 0.250
H22 C29 #29 C28 5 37 37 0 120.340 -0.231 0.005 -0.001 0.279
C30 C29 #29 H22 37 37 5 0 119.110 -1.461 0.023 -0.021 0.250
H22 C29 #29 C30 5 37 37 0 119.110 -1.461 0.005 -0.005 0.279
C29 C30 #30 C31 37 37 37 0 119.565 -0.412 0.023 0.010 -0.411
C31 C30 #30 C29 37 37 37 0 119.565 -0.412 0.027 0.011 -0.411
C29 C30 #30 H23 37 37 5 0 119.124 -1.447 0.023 -0.021 0.250
H23 C30 #30 C29 5 37 37 0 119.124 -1.447 0.004 -0.004 0.279
C31 C30 #30 H23 37 37 5 0 121.310 0.739 0.027 0.012 0.250
H23 C30 #30 C31 5 37 37 0 121.310 0.739 0.004 0.002 0.279
C30 C31 #31 C32 37 37 37 0 120.544 0.567 0.027 -0.016 -0.411
C32 C31 #31 C30 37 37 37 0 120.544 0.567 0.025 -0.015 -0.411
C30 C31 #31 N34 37 37 45 0 119.710 7.373 0.027 0.148 0.300
N34 C31 #31 C30 45 37 37 0 119.710 7.373 0.037 0.204 0.300
C32 C31 #31 N34 37 37 45 0 119.745 7.408 0.025 0.142 0.300
N34 C31 #31 C32 45 37 37 0 119.745 7.408 0.037 0.205 0.300
C31 C32 #32 C33 37 37 37 0 119.437 -0.540 0.025 0.014 -0.411
C33 C32 #32 C31 37 37 37 0 119.437 -0.540 0.023 0.013 -0.411
C31 C32 #32 H20 37 37 5 0 121.544 0.973 0.025 0.016 0.250
H20 C32 #32 C31 5 37 37 0 121.544 0.973 0.004 0.003 0.279
C33 C32 #32 H20 37 37 5 0 119.018 -1.553 0.023 -0.022 0.250
H20 C32 #32 C33 5 37 37 0 119.018 -1.553 0.004 -0.004 0.279
C28 C33 #33 C32 37 37 37 0 120.710 0.733 0.030 -0.022 -0.411
C32 C33 #33 C28 37 37 37 0 120.710 0.733 0.023 -0.017 -0.411
C28 C33 #33 H21 37 37 5 0 120.119 -0.452 0.030 -0.008 0.250
H21 C33 #33 C28 5 37 37 0 120.119 -0.452 0.006 -0.002 0.279
C32 C33 #33 H21 37 37 5 0 119.161 -1.410 0.023 -0.020 0.250
H21 C33 #33 C32 5 37 37 0 119.161 -1.410 0.006 -0.006 0.279
C31 N34 #34 O35 37 45 32 0 117.717 -0.140 0.037 -0.004 0.300
O35 N34 #34 C31 32 45 37 0 117.717 -0.140 0.007 -0.001 0.300
C31 N34 #34 O36 37 45 32 0 117.839 -0.018 0.037 0.000 0.300
O36 N34 #34 C31 32 45 37 0 117.839 -0.018 0.006 0.000 0.300
O35 N34 #34 O36 32 45 32 0 124.443 -3.593 0.007 -0.018 0.300
O36 N34 #34 O35 32 45 32 0 124.443 -3.593 0.006 -0.017 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1364
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 C7 #7 2 10 20 3 57.114 -1.430 -0.020
C2 N1 C7 C5 #5 2 10 3 20 -66.714 -1.951 -0.020
C5 N1 C7 C2 #2 20 10 3 2 53.034 -1.233 -0.020
N1 C2 C3 C24 #24 10 2 2 3 -0.702 0.000 0.020
N1 C2 C24 C3 #3 10 2 3 2 0.760 0.000 0.020
C3 C2 C24 N1 #1 2 2 3 10 -0.815 0.000 0.020
C2 C3 C4 S9 #9 2 2 1 17 -2.174 0.002 0.020
C2 C3 S9 C4 #4 2 2 17 1 2.492 0.003 0.020
C4 C3 S9 C2 #2 1 2 17 2 -2.425 0.003 0.020
C5 C6 C7 C8 #8 20 30 3 2 -0.574 0.000 0.010
C5 C6 C8 C7 #7 20 30 2 3 0.837 0.000 0.010
C7 C6 C8 C5 #5 3 30 2 20 -0.812 0.000 0.010
N1 C7 C6 O23 #23 10 3 30 7 3.716 0.035 0.116
N1 C7 O23 C6 #6 10 3 7 30 -5.078 0.066 0.116
C6 C7 O23 N1 #1 30 3 7 10 5.219 0.069 0.116
C6 C8 C17 C18 #18 30 2 1 1 0.000 0.000 0.030
C6 C8 C18 C17 #17 30 2 1 1 0.000 0.000 0.030
C17 C8 C18 C6 #6 1 2 1 30 0.000 0.000 0.030
C3 S9 C10 O16 #16 2 17 2 7 -65.900 0.000 0.000
C3 S9 O16 C10 #10 2 17 7 2 68.436 0.000 0.000
C10 S9 O16 C3 #3 2 17 7 2 -69.291 0.000 0.000
S9 C10 C11 H4 #40 17 2 2 5 0.570 0.000 0.020
S9 C10 H4 C11 #11 17 2 5 2 -0.568 0.000 0.020
C11 C10 H4 S9 #9 2 2 5 17 0.579 0.000 0.020
C10 C11 N12 H5 #41 2 2 10 5 -0.128 0.000 0.020
C10 C11 H5 N12 #12 2 2 5 10 0.127 0.000 0.020
N12 C11 H5 C10 #10 10 2 5 2 -0.120 0.000 0.020
C11 N12 C13 H6 #42 2 10 3 28 0.295 0.000 -0.020
C11 N12 H6 C13 #13 2 10 28 3 -0.282 0.000 -0.020
C13 N12 H6 C11 #11 3 10 28 2 0.281 0.000 -0.020
N12 C13 O14 C15 #15 10 3 7 1 1.736 0.009 0.129
N12 C13 C15 O14 #14 10 3 1 7 -1.560 0.007 0.129
O14 C13 C15 N12 #12 7 3 1 10 1.682 0.008 0.129
O19 C20 O21 C22 #22 6 3 7 1 -0.068 0.000 0.141
O19 C20 C22 O21 #21 6 3 1 7 0.059 0.000 0.141
O21 C20 C22 O19 #19 7 3 1 6 -0.067 0.000 0.141
C2 C24 O25 O26 #26 2 3 7 6 1.577 0.007 0.127
C2 C24 O26 O25 #25 2 3 6 7 -1.386 0.005 0.127
O25 C24 O26 C2 #2 7 3 6 2 1.600 0.007 0.127
C27 C28 C29 C33 #33 1 37 37 37 -0.063 0.000 0.040
C27 C28 C33 C29 #29 1 37 37 37 0.063 0.000 0.040
C29 C28 C33 C27 #27 37 37 37 1 -0.062 0.000 0.040
C28 C29 C30 H22 #58 37 37 37 5 0.672 0.000 0.015
C28 C29 H22 C30 #30 37 37 5 37 -0.671 0.000 0.015
C30 C29 H22 C28 #28 37 37 5 37 0.663 0.000 0.015
C29 C30 C31 H23 #59 37 37 37 5 0.287 0.000 0.015
C29 C30 H23 C31 #31 37 37 5 37 -0.286 0.000 0.015
C31 C30 H23 C29 #29 37 37 5 37 0.292 0.000 0.015
C30 C31 C32 N34 #34 37 37 37 45 0.096 0.000 0.035
C30 C31 N34 C32 #32 37 37 45 37 -0.095 0.000 0.035
C32 C31 N34 C30 #30 37 37 45 37 0.095 0.000 0.035
C31 C32 C33 H20 #56 37 37 37 5 0.430 0.000 0.015
C31 C32 H20 C33 #33 37 37 5 37 -0.439 0.000 0.015
C33 C32 H20 C31 #31 37 37 5 37 0.428 0.000 0.015
C28 C33 C32 H21 #57 37 37 37 5 -1.001 0.000 0.015
C28 C33 H21 C32 #32 37 37 5 37 0.995 0.000 0.015
C32 C33 H21 C28 #28 37 37 5 37 -0.985 0.000 0.015
C31 N34 O35 O36 #36 37 45 32 32 0.220 0.000 0.150
C31 N34 O36 O35 #35 37 45 32 32 -0.220 0.000 0.150
O35 N34 O36 C31 #31 32 45 32 37 0.236 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.3909
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 10 2 2 1 5 1.849 0.012 0.000 12.000 0.000
N1 C2 #2 C3 #3 S9 10 2 2 17 0 179.177 0.002 0.000 12.000 0.000
N1 C2 #2 C24 #24 O25 10 2 3 7 1 -178.175 0.003 0.000 2.500 0.000
N1 C2 #2 C24 #24 O26 10 2 3 6 1 3.504 0.009 0.000 2.500 0.000
N1 C5 #5 C4 #4 C3 10 20 1 2 5 7.694 0.336 0.000 0.000 0.350
N1 C5 #5 C4 #4 H1 10 20 1 5 0 -111.790 0.334 0.000 0.000 0.350
N1 C5 #5 C4 #4 H2 10 20 1 5 0 125.962 0.342 0.000 0.000 0.350
N1 C5 #5 C6 #6 C7 10 20 30 3 4 4.484 0.000 0.000 0.000 0.000
N1 C5 #5 C6 #6 C8 10 20 30 2 0 -176.354 0.000 0.000 0.000 0.000
N1 C7 #7 C6 #6 C5 10 3 30 20 4 -4.844 0.013 0.000 1.800 0.000
N1 C7 #7 C6 #6 C8 10 3 30 2 1 175.969 0.009 0.000 1.800 0.000
C2 N1 #1 C5 #5 C4 2 10 20 1 5 -7.145 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #5 C6 2 10 20 30 0 -127.548 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #5 H3 2 10 20 5 0 116.202 0.000 0.000 0.000 0.000
C2 N1 #1 C7 #7 C6 2 10 3 30 2 118.031 4.675 0.000 6.000 0.000
C2 N1 #1 C7 #7 O23 2 10 3 7 0 -56.887 4.209 0.000 6.000 0.000
C2 C3 #3 C4 #4 C5 2 2 1 20 5 -6.064 -0.634 0.000 0.000 -0.650
C2 C3 #3 C4 #4 H1 2 2 1 5 0 114.152 -0.716 0.501 -0.410 -0.535
C2 C3 #3 C4 #4 H2 2 2 1 5 0 -124.064 -0.700 0.501 -0.410 -0.535
C2 C3 #3 S9 #9 C10 2 2 17 2 0 74.126 1.317 0.000 1.423 0.000
C2 C3 #3 S9 #9 O16 2 2 17 7 0 -176.524 0.005 0.000 1.423 0.000
C2 C24 #24 O26 #26 C27 2 3 6 1 2 -176.732 0.018 0.000 5.500 0.000
C3 C2 #2 N1 #1 C5 2 2 10 20 0 3.482 0.022 0.000 6.000 0.000
C3 C2 #2 N1 #1 C7 2 2 10 3 0 -101.299 5.770 0.000 6.000 0.000
C3 C2 #2 C24 #24 O25 2 2 3 7 1 0.873 0.362 0.362 1.978 0.000
C3 C2 #2 C24 #24 O26 2 2 3 6 1 -177.448 0.003 -0.143 1.466 0.000
C3 C4 #4 C5 #5 C6 2 1 20 30 0 102.419 0.281 0.000 0.000 0.350
C3 C4 #4 C5 #5 H3 2 1 20 5 0 -114.215 0.342 0.000 0.000 0.350
C3 S9 #9 C10 #10 C11 2 17 2 2 0 71.975 1.287 0.000 1.423 0.000
C3 S9 #9 C10 #10 H4 2 17 2 5 0 -107.371 1.296 0.000 1.423 0.000
C4 C3 #3 C2 #2 C24 1 2 2 3 0 -177.273 0.027 0.000 12.000 0.000
C4 C3 #3 S9 #9 C10 1 2 17 2 0 -108.855 1.274 0.000 1.423 0.000
C4 C3 #3 S9 #9 O16 1 2 17 7 0 0.495 0.000 0.000 1.423 0.000
C4 C5 #5 N1 #1 C7 1 20 10 3 0 115.603 0.000 0.000 0.000 0.000
C4 C5 #5 C6 #6 C7 1 20 30 3 2 -101.605 0.000 0.000 0.000 0.000
C4 C5 #5 C6 #6 C8 1 20 30 2 0 77.557 0.000 0.000 0.000 0.000
C5 N1 #1 C2 #2 C24 20 10 2 3 2 -177.337 0.013 0.000 6.000 0.000
C5 N1 #1 C7 #7 C6 20 10 3 30 4 4.953 0.045 0.000 6.000 0.000
C5 N1 #1 C7 #7 O23 20 10 3 7 0 -169.965 0.182 0.000 6.000 0.000
C5 C4 #4 C3 #3 S9 20 1 2 17 0 176.537 0.000 0.000 0.000 0.000
C5 C6 #6 C7 #7 O23 20 30 3 7 1 169.934 0.055 0.000 1.800 0.000
C5 C6 #6 C8 #8 C17 20 30 2 1 0 -179.859 0.000 0.000 12.000 0.000
C5 C6 #6 C8 #8 C18 20 30 2 1 0 0.183 0.000 0.000 12.000 0.000
C6 C5 #5 N1 #1 C7 30 20 10 3 4 -4.800 0.000 0.000 0.000 0.000
C6 C5 #5 C4 #4 H1 30 20 1 5 0 -17.066 0.285 0.000 0.000 0.350
C6 C5 #5 C4 #4 H2 30 20 1 5 0 -139.314 0.268 0.000 0.000 0.350
C6 C8 #8 C17 #17 H10 30 2 1 5 0 -121.241 -0.649 0.000 0.000 -0.650
C6 C8 #8 C17 #17 H11 30 2 1 5 0 -1.139 -0.649 0.000 0.000 -0.650
C6 C8 #8 C17 #17 H12 30 2 1 5 0 119.162 -0.650 0.000 0.000 -0.650
C6 C8 #8 C18 #18 O19 30 2 1 6 0 -2.619 -0.647 0.000 0.000 -0.650
C6 C8 #8 C18 #18 H13 30 2 1 5 0 117.749 -0.648 0.000 0.000 -0.650
C6 C8 #8 C18 #18 H14 30 2 1 5 0 -122.663 -0.647 0.000 0.000 -0.650
C7 N1 #1 C2 #2 C24 3 10 2 3 2 77.881 5.736 0.000 6.000 0.000
C7 N1 #1 C5 #5 H3 3 10 20 5 0 -121.050 0.000 0.000 0.000 0.000
C7 C6 #6 C5 #5 H3 3 30 20 5 2 115.937 0.000 0.000 0.000 0.000
C7 C6 #6 C8 #8 C17 3 30 2 1 0 -1.044 0.004 0.000 12.000 0.000
C7 C6 #6 C8 #8 C18 3 30 2 1 0 178.998 0.004 0.000 12.000 0.000
C8 C6 #6 C5 #5 H3 2 30 20 5 0 -64.901 0.000 0.000 0.000 0.000
C8 C6 #6 C7 #7 O23 2 30 3 7 1 -9.254 0.047 0.000 1.800 0.000
C8 C18 #18 O19 #19 C20 2 1 6 3 0 -179.451 0.000 0.000 0.000 0.200
S9 C3 #3 C2 #2 C24 17 2 2 3 0 0.056 0.000 0.000 12.000 0.000
S9 C3 #3 C4 #4 H1 17 2 1 5 0 -63.248 0.000 0.000 0.000 0.000
S9 C3 #3 C4 #4 H2 17 2 1 5 0 58.537 0.000 0.000 0.000 0.000
S9 C10 #10 C11 #11 N12 17 2 2 10 0 -179.250 0.002 0.000 12.000 0.000
S9 C10 #10 C11 #11 H5 17 2 2 5 0 0.599 0.001 0.000 12.000 0.000
C10 C11 #11 N12 #12 C13 2 2 10 3 0 176.412 0.023 0.000 6.000 0.000
C10 C11 #11 N12 #12 H6 2 2 10 28 0 -3.252 0.019 0.000 6.000 0.000
C11 C10 #10 S9 #9 O16 2 2 17 7 0 -36.408 0.501 0.000 1.423 0.000
C11 N12 #12 C13 #13 O14 2 10 3 7 0 -3.739 0.026 0.000 6.000 0.000
C11 N12 #12 C13 #13 C15 2 10 3 1 0 178.155 0.006 0.000 6.000 0.000
N12 C11 #11 C10 #10 H4 10 2 2 5 0 0.083 0.000 0.000 12.000 0.000
N12 C13 #13 C15 #15 H7 10 3 1 5 0 -22.811 -0.232 -0.412 0.693 0.087
N12 C13 #13 C15 #15 H8 10 3 1 5 0 97.997 0.563 -0.412 0.693 0.087
N12 C13 #13 C15 #15 H9 10 3 1 5 0 -142.122 0.279 -0.412 0.693 0.087
C13 N12 #12 C11 #11 H5 3 10 2 5 0 -3.446 0.022 0.000 6.000 0.000
O14 C13 #13 N12 #12 H6 7 3 10 28 0 175.926 0.022 1.435 4.975 -0.454
O14 C13 #13 C15 #15 H7 7 3 1 5 0 159.024 -0.075 0.659 -1.407 0.308
O14 C13 #13 C15 #15 H8 7 3 1 5 0 -80.168 -0.902 0.659 -1.407 0.308
O14 C13 #13 C15 #15 H9 7 3 1 5 0 39.713 0.088 0.659 -1.407 0.308
C15 C13 #13 N12 #12 H6 1 3 10 28 0 -2.180 1.052 -0.294 5.805 1.342
O16 S9 #9 C10 #10 H4 7 17 2 5 0 144.245 0.486 0.000 1.423 0.000
C17 C8 #8 C18 #18 O19 1 2 1 6 0 177.420 0.002 -0.467 0.000 0.490
C17 C8 #8 C18 #18 H13 1 2 1 5 0 -62.213 -0.143 0.000 -0.184 0.220
C17 C8 #8 C18 #18 H14 1 2 1 5 0 57.376 -0.129 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H10 1 2 1 5 0 58.722 -0.134 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H11 1 2 1 5 0 178.823 0.000 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H12 1 2 1 5 0 -60.876 -0.140 0.000 -0.184 0.220
C18 O19 #19 C20 #20 O21 1 6 3 7 0 -0.948 -0.251 0.682 7.184 -0.935
C18 O19 #19 C20 #20 C22 1 6 3 1 0 178.980 0.002 -1.244 5.482 0.365
O19 C20 #20 C22 #22 H15 6 3 1 5 0 60.069 -0.469 0.000 -0.624 0.330
O19 C20 #20 C22 #22 H16 6 3 1 5 0 179.127 0.000 0.000 -0.624 0.330
O19 C20 #20 C22 #22 H17 6 3 1 5 0 -61.741 -0.483 0.000 -0.624 0.330
C20 O19 #19 C18 #18 H13 3 6 1 5 0 60.357 0.427 0.572 0.000 -0.304
C20 O19 #19 C18 #18 H14 3 6 1 5 0 -59.464 0.431 0.572 0.000 -0.304
O21 C20 #20 C22 #22 H15 7 3 1 5 0 -120.002 -0.582 0.659 -1.407 0.308
O21 C20 #20 C22 #22 H16 7 3 1 5 0 -0.944 0.966 0.659 -1.407 0.308
O21 C20 #20 C22 #22 H17 7 3 1 5 0 118.188 -0.612 0.659 -1.407 0.308
C24 O26 #26 C27 #27 C28 3 6 1 37 0 83.455 0.066 0.000 0.000 0.200
C24 O26 #26 C27 #27 H18 3 6 1 5 0 -157.807 -0.070 0.572 0.000 -0.304
C24 O26 #26 C27 #27 H19 3 6 1 5 0 -41.962 0.436 0.572 0.000 -0.304
O25 C24 #24 O26 #26 C27 7 3 6 1 0 4.971 -0.185 0.682 7.184 -0.935
O26 C27 #27 C28 #28 C29 6 1 37 37 0 -123.738 0.149 0.000 0.000 0.150
O26 C27 #27 C28 #28 C33 6 1 37 37 0 56.190 0.001 0.000 0.000 0.150
C27 C28 #28 C29 #29 C30 1 37 37 37 0 179.930 0.000 0.000 7.000 0.000
C27 C28 #28 C29 #29 H22 1 37 37 5 0 0.708 0.001 0.000 7.000 0.000
C27 C28 #28 C33 #33 C32 1 37 37 37 0 -179.835 0.000 0.000 7.000 0.000
C27 C28 #28 C33 #33 H21 1 37 37 5 0 -0.992 0.002 0.000 7.000 0.000
C28 C29 #29 C30 #30 C31 37 37 37 37 0 -0.035 0.000 0.000 7.000 0.000
C28 C29 #29 C30 #30 H23 37 37 37 5 0 -179.707 0.000 0.000 7.000 0.000
C28 C33 #33 C32 #32 C31 37 37 37 37 0 -0.153 0.000 0.000 7.000 0.000
C28 C33 #33 C32 #32 H20 37 37 37 5 0 179.356 0.001 0.000 7.000 0.000
C29 C28 #28 C27 #27 H18 37 37 1 5 0 118.307 0.065 0.000 -0.420 0.391
C29 C28 #28 C27 #27 H19 37 37 1 5 0 0.941 0.391 0.000 -0.420 0.391
C29 C28 #28 C33 #33 C32 37 37 37 37 0 0.093 0.000 0.000 7.000 0.000
C29 C28 #28 C33 #33 H21 37 37 37 5 0 178.936 0.002 0.000 7.000 0.000
C29 C30 #30 C31 #31 C32 37 37 37 37 0 -0.025 0.000 0.000 7.000 0.000
C29 C30 #30 C31 #31 N34 37 37 37 45 0 -179.915 0.000 0.000 7.000 0.000
C30 C29 #29 C28 #28 C33 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C30 C31 #31 C32 #32 C33 37 37 37 37 0 0.118 0.000 0.000 7.000 0.000
C30 C31 #31 C32 #32 H20 37 37 37 5 0 -179.377 0.001 0.000 7.000 0.000
C30 C31 #31 N34 #34 O35 37 37 45 32 0 1.124 0.001 0.000 1.800 0.000
C30 C31 #31 N34 #34 O36 37 37 45 32 0 -178.626 0.001 0.000 1.800 0.000
C31 C30 #30 C29 #29 H22 37 37 37 5 0 179.195 0.001 0.000 7.000 0.000
C31 C32 #32 C33 #33 H21 37 37 37 5 0 -179.007 0.002 0.000 7.000 0.000
C32 C31 #31 C30 #30 H23 37 37 37 5 0 179.639 0.000 0.000 7.000 0.000
C32 C31 #31 N34 #34 O35 37 37 45 32 0 -178.766 0.001 0.000 1.800 0.000
C32 C31 #31 N34 #34 O36 37 37 45 32 0 1.483 0.001 0.000 1.800 0.000
C33 C28 #28 C27 #27 H18 37 37 1 5 0 -61.766 -0.325 0.000 -0.420 0.391
C33 C28 #28 C27 #27 H19 37 37 1 5 0 -179.131 0.000 0.000 -0.420 0.391
C33 C28 #28 C29 #29 H22 37 37 37 5 0 -179.220 0.001 0.000 7.000 0.000
C33 C32 #32 C31 #31 N34 37 37 37 45 0 -179.992 0.000 0.000 7.000 0.000
N34 C31 #31 C30 #30 H23 45 37 37 5 0 -0.251 0.000 0.000 7.000 0.000
N34 C31 #31 C32 #32 H20 45 37 37 5 0 0.513 0.001 0.000 7.000 0.000
H1 C4 #4 C5 #5 H3 5 1 20 5 0 126.301 0.335 0.000 0.000 0.344
H2 C4 #4 C5 #5 H3 5 1 20 5 0 4.053 0.340 0.000 0.000 0.344
H4 C10 #10 C11 #11 H5 5 2 2 5 0 179.933 0.000 0.000 12.000 0.000
H5 C11 #11 N12 #12 H6 5 2 10 28 0 176.890 0.018 0.000 6.000 0.000
H20 C32 #32 C33 #33 H21 5 37 37 5 0 0.502 0.001 0.000 7.000 0.000
H22 C29 #29 C30 #30 H23 5 37 37 5 0 -0.476 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 24.6512
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.788 48.184 117.615 -69.431 -41.403 3.008
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #6 C2 #2 3.118 1.180 2.102 -0.922 -2.328 4.193 0.068
C6 #6 C3 #3 3.391 0.332 0.870 -0.538 1.428 4.193 0.068
C7 #7 C3 #3 3.184 0.629 1.313 -0.684 -4.438 4.095 0.067
C7 #7 C4 #4 3.112 0.543 1.192 -0.648 7.631 3.961 0.068
C8 #8 N1 #1 3.388 0.168 0.605 -0.437 7.004 4.055 0.068
C8 #8 C2 #2 4.422 -0.062 0.034 -0.096 -2.248 4.193 0.068
C8 #8 C3 #3 4.544 -0.056 0.024 -0.080 1.458 4.193 0.068
C8 #8 C4 #4 3.569 0.027 0.343 -0.316 -2.334 4.075 0.067
S9 #9 N1 #1 3.969 -0.129 0.197 -0.326 -9.474 4.092 0.133
S9 #9 C5 #5 4.077 -0.131 0.146 -0.277 8.500 4.111 0.131
S9 #9 C6 #6 5.065 -0.069 0.012 -0.082 -6.045 4.225 0.135
S9 #9 C7 #7 4.822 -0.078 0.017 -0.095 18.538 4.130 0.132
C10 #10 N1 #1 4.544 -0.049 0.015 -0.064 2.677 4.055 0.068
C10 #10 C2 #2 3.373 0.367 0.924 -0.557 -0.844 4.193 0.068
C10 #10 C4 #4 3.807 -0.051 0.157 -0.208 -0.839 4.075 0.067
C11 #11 C2 #2 4.025 -0.063 0.114 -0.177 -0.412 4.193 0.068
C11 #11 C3 #3 3.273 0.601 1.277 -0.676 0.253 4.193 0.068
C11 #11 C4 #4 3.918 -0.062 0.110 -0.172 -0.474 4.075 0.067
N12 #12 C3 #3 4.494 -0.051 0.018 -0.069 3.238 4.055 0.068
N12 #12 S9 #9 4.022 -0.132 0.167 -0.299 -12.792 4.092 0.133
C13 #13 C10 #10 3.653 -0.005 0.277 -0.282 -3.597 4.095 0.067
O14 #14 C10 #10 4.167 -0.054 0.027 -0.081 4.219 3.916 0.061
O14 #14 C11 #11 2.832 1.490 2.480 -0.990 2.020 3.916 0.061
C15 #15 C11 #11 3.727 -0.035 0.203 -0.238 -0.165 4.075 0.067
O16 #16 C2 #2 3.876 -0.061 0.069 -0.130 -3.914 3.916 0.061
O16 #16 C4 #4 2.975 0.448 1.043 -0.594 -5.689 3.747 0.067
O16 #16 C11 #11 2.991 0.741 1.439 -0.698 1.679 3.916 0.061
C17 #17 N1 #1 4.357 -0.052 0.017 -0.069 -4.103 3.914 0.070
C17 #17 C5 #5 3.996 -0.067 0.056 -0.123 3.088 3.938 0.068
C17 #17 C7 #7 3.203 0.332 0.870 -0.538 7.416 3.961 0.068
C18 #18 N1 #1 4.460 -0.047 0.013 -0.059 -12.132 3.914 0.070
C18 #18 C4 #4 3.934 -0.068 0.069 -0.136 4.817 3.938 0.068
C18 #18 C5 #5 3.318 0.135 0.548 -0.413 11.224 3.938 0.068
C18 #18 C7 #7 3.968 -0.068 0.066 -0.134 18.170 3.961 0.068
O19 #19 N1 #1 4.278 -0.047 0.012 -0.059 13.000 3.742 0.071
O19 #19 C4 #4 3.194 0.117 0.517 -0.400 -6.083 3.771 0.068
O19 #19 C5 #5 2.866 0.886 1.691 -0.804 -17.778 3.771 0.068
O19 #19 C6 #6 2.805 1.816 2.935 -1.119 9.003 3.936 0.063
O19 #19 C7 #7 4.236 -0.049 0.016 -0.066 -23.352 3.799 0.067
O19 #19 C17 #17 3.778 -0.068 0.066 -0.134 -3.866 3.771 0.068
C20 #20 C4 #4 4.206 -0.060 0.031 -0.091 7.106 3.961 0.068
C20 #20 C5 #5 4.110 -0.064 0.042 -0.106 19.094 3.961 0.068
C20 #20 C6 #6 4.166 -0.066 0.054 -0.120 -12.458 4.095 0.067
C20 #20 C8 #8 3.667 -0.010 0.264 -0.275 -10.836 4.095 0.067
O21 #21 C8 #8 4.165 -0.054 0.027 -0.081 11.020 3.916 0.061
O21 #21 C18 #18 2.660 2.011 3.227 -1.216 -21.903 3.747 0.067
C22 #22 C4 #4 4.168 -0.061 0.033 -0.093 0.664 3.938 0.068
C22 #22 C5 #5 4.383 -0.050 0.017 -0.067 1.659 3.938 0.068
C22 #22 C18 #18 3.658 -0.048 0.172 -0.219 1.714 3.938 0.068
O23 #23 C2 #2 3.064 0.518 1.115 -0.597 -5.625 3.916 0.061
O23 #23 C3 #3 4.014 -0.059 0.044 -0.104 3.829 3.916 0.061
O23 #23 C4 #4 4.182 -0.049 0.016 -0.065 -6.182 3.747 0.067
O23 #23 C5 #5 3.280 0.028 0.345 -0.317 -15.475 3.747 0.067
O23 #23 C8 #8 3.273 0.149 0.540 -0.391 10.484 3.916 0.061
O23 #23 C17 #17 3.342 -0.005 0.276 -0.281 -7.712 3.747 0.067
C24 #24 C4 #4 3.800 -0.063 0.115 -0.178 6.309 3.961 0.068
C24 #24 C5 #5 3.752 -0.059 0.134 -0.193 16.778 3.961 0.068
C24 #24 C6 #6 4.341 -0.060 0.031 -0.091 -12.807 4.095 0.067
C24 #24 C7 #7 3.234 0.309 0.834 -0.525 37.508 3.984 0.068
C24 #24 S9 #9 3.275 0.915 2.107 -1.192 20.509 4.130 0.132
C24 #24 C10 #10 3.575 0.034 0.359 -0.324 -6.076 4.095 0.067
C24 #24 C11 #11 4.506 -0.052 0.019 -0.071 -2.109 4.095 0.067
C24 #24 O23 #23 3.432 -0.028 0.217 -0.245 -38.356 3.776 0.066
O25 #25 N1 #1 3.637 -0.069 0.092 -0.161 15.171 3.717 0.070
O25 #25 C3 #3 2.989 0.746 1.446 -0.700 3.839 3.916 0.061
O25 #25 C7 #7 4.353 -0.041 0.010 -0.052 -30.138 3.776 0.066
O25 #25 S9 #9 3.016 1.495 2.873 -1.379 -23.955 3.959 0.118
O25 #25 C10 #10 3.187 0.265 0.729 -0.464 5.497 3.916 0.061
O25 #25 C11 #11 4.347 -0.046 0.016 -0.061 1.765 3.916 0.061
O26 #26 N1 #1 2.676 1.981 3.223 -1.242 15.477 3.742 0.071
O26 #26 C3 #3 3.624 -0.038 0.176 -0.215 2.396 3.936 0.063
O26 #26 C5 #5 4.138 -0.054 0.020 -0.074 -12.376 3.771 0.068
O26 #26 C6 #6 4.467 -0.043 0.012 -0.055 7.587 3.936 0.063
O26 #26 C7 #7 3.136 0.219 0.685 -0.467 -31.413 3.799 0.067
O26 #26 S9 #9 4.606 -0.075 0.018 -0.093 -11.899 3.978 0.122
O26 #26 O23 #23 3.056 0.058 0.444 -0.387 26.205 3.526 0.076
C27 #27 N1 #1 4.104 -0.065 0.038 -0.102 -13.340 3.914 0.070
C27 #27 C2 #2 3.664 -0.016 0.250 -0.266 3.504 4.075 0.067
C27 #27 C7 #7 4.421 -0.050 0.016 -0.066 22.047 3.961 0.068
C27 #27 O23 #23 4.067 -0.055 0.023 -0.078 -19.472 3.747 0.067
C27 #27 O25 #25 2.703 1.673 2.771 -1.098 -21.835 3.747 0.067
C28 #28 C2 #2 4.347 -0.064 0.043 -0.107 -1.337 4.193 0.068
C28 #28 O23 #23 4.057 -0.058 0.039 -0.097 6.614 3.916 0.061
C28 #28 C24 #24 3.102 0.911 1.719 -0.808 -7.999 4.095 0.067
C28 #28 O25 #25 3.261 0.163 0.563 -0.400 8.204 3.916 0.061
C29 #29 C24 #24 3.839 -0.053 0.151 -0.204 -9.036 4.095 0.067
C29 #29 O25 #25 3.540 -0.020 0.215 -0.235 7.909 3.916 0.061
C29 #29 O26 #26 3.537 -0.014 0.237 -0.251 4.478 3.936 0.063
C30 #30 C27 #27 3.816 -0.052 0.152 -0.204 -4.092 4.075 0.067
C31 #31 C27 #27 4.311 -0.060 0.032 -0.092 4.289 4.075 0.067
C31 #31 C28 #28 2.801 3.870 5.695 -1.824 -1.667 4.193 0.068
C32 #32 O23 #23 4.191 -0.053 0.025 -0.078 6.694 3.916 0.061
C32 #32 O26 #26 4.297 -0.050 0.020 -0.070 4.927 3.936 0.063
C32 #32 C27 #27 3.816 -0.052 0.152 -0.204 -4.093 4.075 0.067
C32 #32 C29 #29 2.801 3.871 5.695 -1.825 1.965 4.193 0.068
C33 #33 C2 #2 4.705 -0.049 0.015 -0.064 -1.293 4.193 0.068
C33 #33 C7 #7 4.377 -0.058 0.028 -0.087 -7.888 4.095 0.067
C33 #33 O23 #23 3.415 0.033 0.329 -0.297 8.193 3.916 0.061
C33 #33 C24 #24 3.795 -0.046 0.174 -0.220 -9.141 4.095 0.067
C33 #33 O25 #25 4.236 -0.051 0.022 -0.073 6.624 3.916 0.061
C33 #33 O26 #26 2.982 0.850 1.606 -0.756 5.297 3.936 0.063
C33 #33 C30 #30 2.798 3.920 5.760 -1.840 1.968 4.193 0.068
N34 #34 C28 #28 4.269 -0.066 0.043 -0.109 -10.007 4.115 0.069
N34 #34 C29 #29 3.760 -0.035 0.214 -0.249 -8.893 4.115 0.069
N34 #34 C33 #33 3.758 -0.035 0.216 -0.250 -8.898 4.115 0.069
O35 #35 C29 #29 4.138 -0.060 0.036 -0.096 6.185 3.955 0.064
O35 #35 C30 #30 2.741 2.530 3.901 -1.371 6.960 3.955 0.064
O35 #35 C32 #32 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064
O36 #36 C30 #30 3.586 -0.025 0.219 -0.244 5.343 3.955 0.064
O36 #36 C32 #32 2.744 2.508 3.871 -1.364 6.954 3.955 0.064
O36 #36 C33 #33 4.139 -0.060 0.036 -0.095 6.183 3.955 0.064
H1 #37 N1 #1 3.108 0.016 0.160 -0.145 0.000 3.563 0.030
H1 #37 C2 #2 3.055 0.130 0.330 -0.200 0.000 3.793 0.025
H1 #37 C6 #6 2.747 0.590 0.986 -0.395 0.000 3.793 0.025
H1 #37 C7 #7 3.417 -0.022 0.060 -0.082 0.000 3.633 0.027
H1 #37 C8 #8 3.350 0.004 0.115 -0.110 0.000 3.793 0.025
H1 #37 S9 #9 3.176 0.149 0.474 -0.325 0.000 3.841 0.047
H1 #37 O16 #16 2.969 -0.013 0.125 -0.138 0.000 3.280 0.036
H1 #37 C18 #18 3.582 -0.028 0.030 -0.058 0.000 3.599 0.028
H1 #37 O19 #19 2.987 -0.008 0.134 -0.142 0.000 3.325 0.035
H2 #38 N1 #1 3.191 -0.005 0.117 -0.122 0.000 3.563 0.030
H2 #38 C2 #2 3.113 0.090 0.267 -0.177 0.000 3.793 0.025
H2 #38 C6 #6 3.459 -0.012 0.078 -0.090 0.000 3.793 0.025
H2 #38 S9 #9 3.137 0.193 0.546 -0.353 0.000 3.841 0.047
H2 #38 C10 #10 3.702 -0.024 0.033 -0.058 0.000 3.793 0.025
H2 #38 C11 #11 3.444 -0.010 0.082 -0.092 0.000 3.793 0.025
H2 #38 O16 #16 2.908 0.003 0.161 -0.158 0.000 3.280 0.036
H2 #38 O19 #19 3.258 -0.035 0.046 -0.081 0.000 3.325 0.035
H2 #38 C22 #22 3.579 -0.028 0.030 -0.058 0.000 3.599 0.028
H3 #39 C2 #2 3.052 0.132 0.333 -0.202 0.000 3.793 0.025
H3 #39 C3 #3 3.095 0.102 0.286 -0.184 0.000 3.793 0.025
H3 #39 C7 #7 2.860 0.213 0.472 -0.259 0.000 3.633 0.027
H3 #39 C8 #8 3.147 0.072 0.237 -0.166 0.000 3.793 0.025
H3 #39 C18 #18 3.515 -0.028 0.038 -0.066 0.000 3.599 0.028
H3 #39 O19 #19 2.839 0.048 0.245 -0.197 0.000 3.325 0.035
H3 #39 C20 #20 3.923 -0.023 0.010 -0.033 0.000 3.633 0.027
H3 #39 H1 #37 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022
H3 #39 H2 #38 2.350 0.155 0.352 -0.197 0.000 2.970 0.022
H4 #40 C2 #2 3.760 -0.025 0.027 -0.052 1.613 3.793 0.025
H4 #40 C3 #3 3.431 -0.009 0.086 -0.094 -0.882 3.793 0.025
H4 #40 N12 #12 2.649 0.519 0.924 -0.405 -7.461 3.563 0.030
H4 #40 O16 #16 3.558 -0.030 0.013 -0.042 -5.177 3.280 0.036
H4 #40 C24 #24 3.518 -0.026 0.041 -0.068 9.852 3.633 0.027
H4 #40 O25 #25 2.862 0.019 0.195 -0.176 -9.751 3.280 0.036
H5 #41 C3 #3 3.201 0.047 0.195 -0.148 -1.259 3.793 0.025
H5 #41 C4 #4 3.425 -0.025 0.053 -0.078 1.981 3.599 0.028
H5 #41 S9 #9 2.869 0.779 1.405 -0.626 4.966 3.841 0.047
H5 #41 C13 #13 2.608 0.732 1.199 -0.467 7.996 3.633 0.027
H5 #41 O14 #14 2.509 0.431 0.842 -0.411 -11.095 3.280 0.036
H5 #41 O16 #16 2.669 0.158 0.434 -0.276 -9.160 3.280 0.036
H5 #41 H2 #38 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022
H5 #41 H4 #40 3.092 -0.020 0.013 -0.033 1.784 2.970 0.022
H6 #42 C10 #10 2.591 0.398 0.764 -0.366 -3.280 3.403 0.031
H6 #42 C15 #15 2.518 0.367 0.731 -0.364 2.189 3.276 0.033
H6 #42 H4 #40 2.424 0.015 0.121 -0.106 7.449 2.792 0.021
H7 #43 C11 #11 3.873 -0.024 0.019 -0.043 0.000 3.793 0.025
H7 #43 N12 #12 2.514 0.963 1.528 -0.565 0.000 3.563 0.030
H7 #43 O14 #14 3.260 -0.036 0.039 -0.075 0.000 3.280 0.036
H7 #43 H6 #42 2.200 0.162 0.360 -0.198 0.000 2.792 0.021
H8 #44 N12 #12 2.981 0.071 0.260 -0.189 0.000 3.563 0.030
H8 #44 O14 #14 2.845 0.026 0.209 -0.183 0.000 3.280 0.036
H9 #45 N12 #12 3.255 -0.015 0.092 -0.107 0.000 3.563 0.030
H9 #45 O14 #14 2.609 0.238 0.557 -0.320 0.000 3.280 0.036
H10 #46 C6 #6 3.220 0.040 0.182 -0.142 0.000 3.793 0.025
H10 #46 C18 #18 2.765 0.314 0.624 -0.310 0.000 3.599 0.028
H11 #47 C6 #6 2.660 0.850 1.335 -0.485 0.000 3.793 0.025
H11 #47 C7 #7 2.813 0.274 0.563 -0.288 0.000 3.633 0.027
H11 #47 C18 #18 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H11 #47 O23 #23 2.582 0.281 0.623 -0.342 0.000 3.280 0.036
H12 #48 C6 #6 3.209 0.044 0.190 -0.146 0.000 3.793 0.025
H12 #48 C18 #18 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H13 #49 C6 #6 3.215 0.042 0.186 -0.144 0.000 3.793 0.025
H13 #49 C17 #17 2.778 0.294 0.595 -0.301 0.000 3.599 0.028
H13 #49 C20 #20 2.611 0.723 1.187 -0.464 0.000 3.633 0.027
H13 #49 O21 #21 2.622 0.218 0.527 -0.309 0.000 3.280 0.036
H13 #49 H10 #46 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H14 #50 C6 #6 3.241 0.032 0.169 -0.137 0.000 3.793 0.025
H14 #50 C17 #17 2.739 0.359 0.689 -0.329 0.000 3.599 0.028
H14 #50 C20 #20 2.601 0.756 1.232 -0.476 0.000 3.633 0.027
H14 #50 O21 #21 2.618 0.223 0.535 -0.312 0.000 3.280 0.036
H14 #50 H10 #46 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H14 #50 H12 #48 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
H15 #51 O19 #19 2.613 0.282 0.619 -0.337 0.000 3.325 0.035
H15 #51 O21 #21 3.110 -0.032 0.071 -0.102 0.000 3.280 0.036
H16 #52 O19 #19 3.279 -0.035 0.042 -0.077 0.000 3.325 0.035
H16 #52 O21 #21 2.556 0.329 0.693 -0.364 0.000 3.280 0.036
H17 #53 C4 #4 3.625 -0.028 0.026 -0.054 0.000 3.599 0.028
H17 #53 O19 #19 2.625 0.261 0.588 -0.327 0.000 3.325 0.035
H17 #53 O21 #21 3.101 -0.031 0.074 -0.104 0.000 3.280 0.036
H17 #53 H2 #38 2.971 -0.022 0.021 -0.043 0.000 2.970 0.022
H18 #54 C24 #24 3.235 -0.001 0.116 -0.117 0.000 3.633 0.027
H18 #54 C29 #29 3.218 0.040 0.184 -0.143 0.000 3.793 0.025
H18 #54 C33 #33 2.822 0.425 0.759 -0.333 0.000 3.793 0.025
H19 #55 C2 #2 3.980 -0.023 0.013 -0.036 0.000 3.793 0.025
H19 #55 C24 #24 2.548 0.952 1.494 -0.543 0.000 3.633 0.027
H19 #55 O25 #25 2.455 0.580 1.052 -0.472 0.000 3.280 0.036
H19 #55 C29 #29 2.645 0.907 1.411 -0.504 0.000 3.793 0.025
H19 #55 C30 #30 4.040 -0.022 0.011 -0.033 0.000 3.793 0.025
H19 #55 C33 #33 3.449 -0.011 0.081 -0.091 0.000 3.793 0.025
H20 #56 C28 #28 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025
H20 #56 C29 #29 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H20 #56 C30 #30 3.426 -0.008 0.088 -0.095 -1.612 3.793 0.025
H20 #56 N34 #34 2.719 0.500 0.884 -0.384 12.236 3.667 0.028
H20 #56 O36 #36 2.465 0.732 1.251 -0.519 -10.300 3.368 0.034
H21 #57 C7 #7 3.726 -0.027 0.020 -0.046 9.246 3.633 0.027
H21 #57 O23 #23 2.727 0.101 0.341 -0.240 -10.224 3.280 0.036
H21 #57 C24 #24 3.829 -0.025 0.014 -0.039 9.061 3.633 0.027
H21 #57 O26 #26 2.828 0.054 0.256 -0.202 -7.443 3.325 0.035
H21 #57 C27 #27 2.736 0.364 0.696 -0.332 5.679 3.599 0.028
H21 #57 C29 #29 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H21 #57 C30 #30 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H21 #57 C31 #31 3.399 -0.004 0.096 -0.100 1.441 3.793 0.025
H21 #57 H18 #54 2.789 -0.017 0.048 -0.065 0.000 2.970 0.022
H21 #57 H20 #56 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H22 #58 C24 #24 3.914 -0.023 0.010 -0.034 8.867 3.633 0.027
H22 #58 O25 #25 3.332 -0.036 0.030 -0.065 -8.396 3.280 0.036
H22 #58 C27 #27 2.743 0.351 0.677 -0.326 5.664 3.599 0.028
H22 #58 C31 #31 3.400 -0.004 0.096 -0.100 1.440 3.793 0.025
H22 #58 C32 #32 3.890 -0.024 0.018 -0.042 -1.896 3.793 0.025
H22 #58 C33 #33 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H22 #58 H19 #55 2.398 0.109 0.282 -0.173 0.000 2.970 0.022
H23 #59 C28 #28 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025
H23 #59 C32 #32 3.424 -0.008 0.088 -0.096 -1.613 3.793 0.025
H23 #59 C33 #33 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H23 #59 N34 #34 2.716 0.508 0.896 -0.387 12.252 3.667 0.028
H23 #59 O35 #35 2.457 0.759 1.289 -0.530 -10.331 3.368 0.034
H23 #59 H22 #58 2.457 0.067 0.215 -0.148 2.236 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG 981051406
New Structure Name/Conformational Index: BEWKUJ04
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NM
N2 #5 NC=C N3 #6 NPD+ C1 #7 CB C2 #8 CB
C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB
C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB
C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HNCC H6 #23 HNCC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HPD+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 62
N2 #5 40 N3 #6 58 C1 #7 37 C2 #8 37
C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37
C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37
C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 28 H6 #23 28 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 -1.000
N2 #5 0.000 N3 #6 1.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.849 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.288
N2 #5 -0.900 N3 #6 -0.179 C1 #7 -0.009 C2 #8 -0.150
C3 #9 -0.150 C4 #10 0.100 C5 #11 -0.150 C6 #12 -0.150
C7 #13 0.109 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150
C11 #17 0.211 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150
H4 #21 0.150 H5 #22 0.400 H6 #23 0.400 H7 #24 0.150
H8 #25 0.150 H9 #26 0.150 H10 #27 0.150 H11 #28 0.457
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -4.78794
Bond Stretching 3.47830
Angle Bending 9.97904
Out-of-Plane Bending 0.77662
Stretch-Bend -0.85376
Bond Torsion
Rotatable Bonds 4.07029
Ring Bonds 0.58588
Total Torsion 4.65617
Nonbonded
vdW Repulsion 69.65326
vdW Attraction -32.61809
Net vdW 37.03518
Electrostatic -59.85947
RMS gradient = 4.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.457 1.450 0.007 0.034 10.748
S1 #1 O2 #3 18 32 0 1.469 1.450 0.019 0.267 10.748
S1 #1 N1 #4 18 62 0 1.597 1.570 0.027 0.274 5.510
S1 #1 C1 #7 18 37 0 1.796 1.770 0.026 0.155 3.281
N1 #4 C7 #13 62 37 0 1.353 1.335 0.018 0.157 7.137
N2 #5 C4 #10 40 37 0 1.401 1.398 0.003 0.003 6.168
N2 #5 H5 #22 40 28 0 1.015 1.018 -0.003 0.005 6.576
N2 #5 H6 #23 40 28 0 1.015 1.018 -0.003 0.006 6.576
N3 #6 C7 #13 58 37 0 1.355 1.326 0.029 0.429 7.432
N3 #6 C11 #17 58 37 0 1.335 1.326 0.009 0.046 7.432
N3 #6 H11 #28 58 36 0 1.036 1.019 0.017 0.130 6.610
C1 #7 C2 #8 37 37 0 1.394 1.374 0.020 0.154 5.573
C1 #7 C6 #12 37 37 0 1.394 1.374 0.020 0.155 5.573
C2 #8 C3 #9 37 37 0 1.397 1.374 0.023 0.205 5.573
C2 #8 H1 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #9 C4 #10 37 37 0 1.399 1.374 0.025 0.243 5.573
C3 #9 H2 #19 37 5 0 1.086 1.084 0.002 0.002 5.306
C4 #10 C5 #11 37 37 0 1.399 1.374 0.025 0.247 5.573
C5 #11 C6 #12 37 37 0 1.397 1.374 0.023 0.211 5.573
C5 #11 H3 #20 37 5 0 1.086 1.084 0.002 0.002 5.306
C6 #12 H4 #21 37 5 0 1.086 1.084 0.002 0.001 5.306
C7 #13 C8 #14 37 37 0 1.408 1.374 0.034 0.426 5.573
C8 #14 C9 #15 37 37 0 1.395 1.374 0.021 0.171 5.573
C8 #14 H7 #24 37 5 0 1.089 1.084 0.005 0.011 5.306
C9 #15 C10 #16 37 37 0 1.389 1.374 0.015 0.083 5.573
C9 #15 H10 #27 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #16 C11 #17 37 37 0 1.386 1.374 0.012 0.053 5.573
C10 #16 H9 #26 37 5 0 1.086 1.084 0.002 0.001 5.306
C11 #17 H8 #25 37 5 0 1.083 1.084 -0.001 0.001 5.306
TOTAL BOND STRAIN ENERGY = 3.4783
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 113.604 120.924 -7.320 1.937 1.569
O1 S1 #1 N1 32 18 62 0 114.472 121.426 -6.954 1.474 1.326
O1 S1 #1 C1 32 18 37 0 104.017 105.280 -1.263 0.053 1.497
O2 S1 #1 N1 32 18 62 0 112.316 121.426 -9.110 2.566 1.326
O2 S1 #1 C1 32 18 37 0 104.212 105.280 -1.068 0.038 1.497
N1 S1 #1 C1 62 18 37 0 107.066 110.665 -3.599 0.343 1.178
S1 N1 #4 C7 18 62 37 0 116.934 114.618 2.316 0.142 1.229
C4 N2 #5 H5 37 40 28 0 113.644 110.288 3.356 0.160 0.662
C4 N2 #5 H6 37 40 28 0 113.764 110.288 3.476 0.171 0.662
H5 N2 #5 H6 28 40 28 0 112.563 109.160 3.403 0.139 0.560
C7 N3 #6 C11 37 58 37 0 124.605 122.710 1.895 0.077 0.996
C7 N3 #6 H11 37 58 36 0 115.682 118.713 -3.031 0.134 0.650
C11 N3 #6 H11 37 58 36 0 119.710 118.713 0.997 0.014 0.650
S1 C1 #7 C2 18 37 37 0 119.424 113.991 5.433 0.641 1.029
S1 C1 #7 C6 18 37 37 0 119.775 113.991 5.784 0.724 1.029
C2 C1 #7 C6 37 37 37 0 120.767 119.977 0.790 0.009 0.669
C1 C2 #8 C3 37 37 37 0 119.340 119.977 -0.637 0.006 0.669
C1 C2 #8 H1 37 37 5 0 120.502 120.571 -0.069 0.000 0.563
C3 C2 #8 H1 37 37 5 0 120.146 120.571 -0.425 0.002 0.563
C2 C3 #9 C4 37 37 37 0 120.753 119.977 0.776 0.009 0.669
C2 C3 #9 H2 37 37 5 0 118.906 120.571 -1.665 0.035 0.563
C4 C3 #9 H2 37 37 5 0 120.341 120.571 -0.230 0.001 0.563
N2 C4 #10 C3 40 37 37 0 120.151 121.633 -1.482 0.051 1.045
N2 C4 #10 C5 40 37 37 0 120.144 121.633 -1.489 0.051 1.045
C3 C4 #10 C5 37 37 37 0 118.849 119.977 -1.128 0.019 0.669
C4 C5 #11 C6 37 37 37 0 120.784 119.977 0.807 0.009 0.669
C4 C5 #11 H3 37 37 5 0 120.209 120.571 -0.362 0.002 0.563
C6 C5 #11 H3 37 37 5 0 119.006 120.571 -1.565 0.031 0.563
C1 C6 #12 C5 37 37 37 0 119.286 119.977 -0.691 0.007 0.669
C1 C6 #12 H4 37 37 5 0 120.728 120.571 0.157 0.000 0.563
C5 C6 #12 H4 37 37 5 0 119.975 120.571 -0.596 0.004 0.563
N1 C7 #13 N3 62 37 58 0 123.287 125.987 -2.700 0.165 1.016
N1 C7 #13 C8 62 37 37 0 120.373 124.384 -4.011 0.341 0.941
N3 C7 #13 C8 58 37 37 0 116.332 120.052 -3.720 0.316 1.014
C7 C8 #14 C9 37 37 37 0 120.701 119.977 0.724 0.008 0.669
C7 C8 #14 H7 37 37 5 0 119.824 120.571 -0.747 0.007 0.563
C9 C8 #14 H7 37 37 5 0 119.472 120.571 -1.099 0.015 0.563
C8 C9 #15 C10 37 37 37 0 119.632 119.977 -0.345 0.002 0.669
C8 C9 #15 H10 37 37 5 0 119.880 120.571 -0.691 0.006 0.563
C10 C9 #15 H10 37 37 5 0 120.488 120.571 -0.083 0.000 0.563
C9 C10 #16 C11 37 37 37 0 118.658 119.977 -1.319 0.026 0.669
C9 C10 #16 H9 37 37 5 0 120.682 120.571 0.111 0.000 0.563
C11 C10 #16 H9 37 37 5 0 120.660 120.571 0.089 0.000 0.563
N3 C11 #17 C10 58 37 37 0 120.062 120.052 0.010 0.000 1.014
N3 C11 #17 H8 58 37 5 0 116.185 113.316 2.869 0.124 0.699
C10 C11 #17 H8 37 37 5 0 123.753 120.571 3.182 0.122 0.563
TOTAL ANGLE STRAIN ENERGY = 9.9790
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 113.604 -7.320 0.007 -0.050 0.404
O2 S1 #1 O1 32 18 32 0 113.604 -7.320 0.019 -0.141 0.404
O1 S1 #1 N1 32 18 62 0 114.472 -6.954 0.007 -0.035 0.300
N1 S1 #1 O1 62 18 32 0 114.472 -6.954 0.027 -0.142 0.300
O1 S1 #1 C1 32 18 37 0 104.017 -1.263 0.007 -0.006 0.300
C1 S1 #1 O1 37 18 32 0 104.017 -1.263 0.026 -0.025 0.300
O2 S1 #1 N1 32 18 62 0 112.316 -9.110 0.019 -0.130 0.300
N1 S1 #1 O2 62 18 32 0 112.316 -9.110 0.027 -0.185 0.300
O2 S1 #1 C1 32 18 37 0 104.212 -1.068 0.019 -0.015 0.300
C1 S1 #1 O2 37 18 32 0 104.212 -1.068 0.026 -0.021 0.300
N1 S1 #1 C1 62 18 37 0 107.066 -3.599 0.027 -0.073 0.300
C1 S1 #1 N1 37 18 62 0 107.066 -3.599 0.026 -0.071 0.300
S1 N1 #4 C7 18 62 37 0 116.934 2.316 0.027 0.079 0.500
C7 N1 #4 S1 37 62 18 0 116.934 2.316 0.018 0.031 0.300
C4 N2 #5 H5 37 40 28 0 113.644 3.356 0.003 0.010 0.423
H5 N2 #5 C4 28 40 37 0 113.644 3.356 -0.003 -0.005 0.186
C4 N2 #5 H6 37 40 28 0 113.764 3.476 0.003 0.010 0.423
H6 N2 #5 C4 28 40 37 0 113.764 3.476 -0.003 -0.006 0.186
H5 N2 #5 H6 28 40 28 0 112.563 3.403 -0.003 -0.003 0.094
H6 N2 #5 H5 28 40 28 0 112.563 3.403 -0.003 -0.003 0.094
C7 N3 #6 C11 37 58 37 0 124.605 1.895 0.029 0.042 0.300
C11 N3 #6 C7 37 58 37 0 124.605 1.895 0.009 0.013 0.300
C7 N3 #6 H11 37 58 36 0 115.682 -3.031 0.029 -0.067 0.300
H11 N3 #6 C7 36 58 37 0 115.682 -3.031 0.017 -0.013 0.100
C11 N3 #6 H11 37 58 36 0 119.710 0.997 0.009 0.007 0.300
H11 N3 #6 C11 36 58 37 0 119.710 0.997 0.017 0.004 0.100
S1 C1 #7 C2 18 37 37 0 119.424 5.433 0.026 0.179 0.500
C2 C1 #7 S1 37 37 18 0 119.424 5.433 0.020 0.082 0.300
S1 C1 #7 C6 18 37 37 0 119.775 5.784 0.026 0.191 0.500
C6 C1 #7 S1 37 37 18 0 119.775 5.784 0.020 0.087 0.300
C2 C1 #7 C6 37 37 37 0 120.767 0.790 0.020 -0.016 -0.411
C6 C1 #7 C2 37 37 37 0 120.767 0.790 0.020 -0.016 -0.411
C1 C2 #8 C3 37 37 37 0 119.340 -0.637 0.020 0.013 -0.411
C3 C2 #8 C1 37 37 37 0 119.340 -0.637 0.023 0.015 -0.411
C1 C2 #8 H1 37 37 5 0 120.502 -0.069 0.020 -0.001 0.250
H1 C2 #8 C1 5 37 37 0 120.502 -0.069 0.003 0.000 0.279
C3 C2 #8 H1 37 37 5 0 120.146 -0.425 0.023 -0.006 0.250
H1 C2 #8 C3 5 37 37 0 120.146 -0.425 0.003 -0.001 0.279
C2 C3 #9 C4 37 37 37 0 120.753 0.776 0.023 -0.019 -0.411
C4 C3 #9 C2 37 37 37 0 120.753 0.776 0.025 -0.020 -0.411
C2 C3 #9 H2 37 37 5 0 118.906 -1.665 0.023 -0.024 0.250
H2 C3 #9 C2 5 37 37 0 118.906 -1.665 0.002 -0.003 0.279
C4 C3 #9 H2 37 37 5 0 120.341 -0.230 0.025 -0.004 0.250
H2 C3 #9 C4 5 37 37 0 120.341 -0.230 0.002 0.000 0.279
N2 C4 #10 C3 40 37 37 0 120.151 -1.482 0.003 -0.009 0.901
C3 C4 #10 N2 37 37 40 0 120.151 -1.482 0.025 -0.040 0.429
N2 C4 #10 C5 40 37 37 0 120.144 -1.489 0.003 -0.009 0.901
C5 C4 #10 N2 37 37 40 0 120.144 -1.489 0.025 -0.041 0.429
C3 C4 #10 C5 37 37 37 0 118.849 -1.128 0.025 0.029 -0.411
C5 C4 #10 C3 37 37 37 0 118.849 -1.128 0.025 0.030 -0.411
C4 C5 #11 C6 37 37 37 0 120.784 0.807 0.025 -0.021 -0.411
C6 C5 #11 C4 37 37 37 0 120.784 0.807 0.023 -0.020 -0.411
C4 C5 #11 H3 37 37 5 0 120.209 -0.362 0.025 -0.006 0.250
H3 C5 #11 C4 5 37 37 0 120.209 -0.362 0.002 -0.001 0.279
C6 C5 #11 H3 37 37 5 0 119.006 -1.565 0.023 -0.023 0.250
H3 C5 #11 C6 5 37 37 0 119.006 -1.565 0.002 -0.003 0.279
C1 C6 #12 C5 37 37 37 0 119.286 -0.691 0.020 0.014 -0.411
C5 C6 #12 C1 37 37 37 0 119.286 -0.691 0.023 0.017 -0.411
C1 C6 #12 H4 37 37 5 0 120.728 0.157 0.020 0.002 0.250
H4 C6 #12 C1 5 37 37 0 120.728 0.157 0.002 0.000 0.279
C5 C6 #12 H4 37 37 5 0 119.975 -0.596 0.023 -0.009 0.250
H4 C6 #12 C5 5 37 37 0 119.975 -0.596 0.002 -0.001 0.279
N1 C7 #13 N3 62 37 58 0 123.287 -2.700 0.018 -0.036 0.300
N3 C7 #13 N1 58 37 62 0 123.287 -2.700 0.029 -0.059 0.300
N1 C7 #13 C8 62 37 37 0 120.373 -4.011 0.018 -0.054 0.300
C8 C7 #13 N1 37 37 62 0 120.373 -4.011 0.034 -0.102 0.300
N3 C7 #13 C8 58 37 37 0 116.332 -3.720 0.029 -0.082 0.300
C8 C7 #13 N3 37 37 58 0 116.332 -3.720 0.034 -0.094 0.300
C7 C8 #14 C9 37 37 37 0 120.701 0.724 0.034 -0.025 -0.411
C9 C8 #14 C7 37 37 37 0 120.701 0.724 0.021 -0.016 -0.411
C7 C8 #14 H7 37 37 5 0 119.824 -0.747 0.034 -0.016 0.250
H7 C8 #14 C7 5 37 37 0 119.824 -0.747 0.005 -0.003 0.279
C9 C8 #14 H7 37 37 5 0 119.472 -1.099 0.021 -0.015 0.250
H7 C8 #14 C9 5 37 37 0 119.472 -1.099 0.005 -0.004 0.279
C8 C9 #15 C10 37 37 37 0 119.632 -0.345 0.021 0.008 -0.411
C10 C9 #15 C8 37 37 37 0 119.632 -0.345 0.015 0.005 -0.411
C8 C9 #15 H10 37 37 5 0 119.880 -0.691 0.021 -0.009 0.250
H10 C9 #15 C8 5 37 37 0 119.880 -0.691 0.004 -0.002 0.279
C10 C9 #15 H10 37 37 5 0 120.488 -0.083 0.015 -0.001 0.250
H10 C9 #15 C10 5 37 37 0 120.488 -0.083 0.004 0.000 0.279
C9 C10 #16 C11 37 37 37 0 118.658 -1.319 0.015 0.020 -0.411
C11 C10 #16 C9 37 37 37 0 118.658 -1.319 0.012 0.016 -0.411
C9 C10 #16 H9 37 37 5 0 120.682 0.111 0.015 0.001 0.250
H9 C10 #16 C9 5 37 37 0 120.682 0.111 0.002 0.000 0.279
C11 C10 #16 H9 37 37 5 0 120.660 0.089 0.012 0.001 0.250
H9 C10 #16 C11 5 37 37 0 120.660 0.089 0.002 0.000 0.279
N3 C11 #17 C10 58 37 37 0 120.062 0.010 0.009 0.000 0.300
C10 C11 #17 N3 37 37 58 0 120.062 0.010 0.012 0.000 0.300
N3 C11 #17 H8 58 37 5 0 116.185 2.869 0.009 0.020 0.300
H8 C11 #17 N3 5 37 58 0 116.185 2.869 -0.001 -0.001 0.100
C10 C11 #17 H8 37 37 5 0 123.753 3.182 0.012 0.023 0.250
H8 C11 #17 C10 5 37 37 0 123.753 3.182 -0.001 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.8538
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N2 H5 H6 #23 37 40 28 28 -44.041 0.170 0.004
C4 N2 H6 H5 #22 37 40 28 28 44.092 0.170 0.004
H5 N2 H6 C4 #10 28 40 28 37 -43.599 0.167 0.004
C7 N3 C11 H11 #28 37 58 37 36 0.502 0.000 0.025
C7 N3 H11 C11 #17 37 58 36 37 -0.459 0.000 0.025
C11 N3 H11 C7 #13 37 58 36 37 0.476 0.000 0.025
S1 C1 C2 C6 #12 18 37 37 37 1.814 0.003 0.035
S1 C1 C6 C2 #8 18 37 37 37 -1.821 0.003 0.035
C2 C1 C6 S1 #1 37 37 37 18 1.839 0.003 0.035
C1 C2 C3 H1 #18 37 37 37 5 -1.078 0.000 0.015
C1 C2 H1 C3 #9 37 37 5 37 1.091 0.000 0.015
C3 C2 H1 C1 #7 37 37 5 37 -1.087 0.000 0.015
C2 C3 C4 H2 #19 37 37 37 5 -0.219 0.000 0.015
C2 C3 H2 C4 #10 37 37 5 37 0.215 0.000 0.015
C4 C3 H2 C2 #8 37 37 5 37 -0.218 0.000 0.015
N2 C4 C3 C5 #11 40 37 37 37 -9.253 0.086 0.046
N2 C4 C5 C3 #9 40 37 37 37 9.253 0.086 0.046
C3 C4 C5 N2 #5 37 37 37 40 -9.134 0.084 0.046
C4 C5 C6 H3 #20 37 37 37 5 -0.279 0.000 0.015
C4 C5 H3 C6 #12 37 37 5 37 0.278 0.000 0.015
C6 C5 H3 C4 #10 37 37 5 37 -0.274 0.000 0.015
C1 C6 C5 H4 #21 37 37 37 5 1.014 0.000 0.015
C1 C6 H4 C5 #11 37 37 5 37 -1.028 0.000 0.015
C5 C6 H4 C1 #7 37 37 5 37 1.020 0.000 0.015
N1 C7 N3 C8 #14 62 37 58 37 -0.923 0.001 0.035
N1 C7 C8 N3 #6 62 37 37 58 0.894 0.001 0.035
N3 C7 C8 N1 #4 58 37 37 62 -0.861 0.001 0.035
C7 C8 C9 H7 #24 37 37 37 5 0.511 0.000 0.015
C7 C8 H7 C9 #15 37 37 5 37 -0.507 0.000 0.015
C9 C8 H7 C7 #13 37 37 5 37 0.505 0.000 0.015
C8 C9 C10 H10 #27 37 37 37 5 0.213 0.000 0.015
C8 C9 H10 C10 #16 37 37 5 37 -0.214 0.000 0.015
C10 C9 H10 C8 #14 37 37 5 37 0.215 0.000 0.015
C9 C10 C11 H9 #26 37 37 37 5 -0.076 0.000 0.015
C9 C10 H9 C11 #17 37 37 5 37 0.078 0.000 0.015
C11 C10 H9 C9 #15 37 37 5 37 -0.078 0.000 0.015
N3 C11 C10 H8 #25 58 37 37 5 0.165 0.000 0.035
N3 C11 H8 C10 #16 58 37 5 37 -0.159 0.000 0.035
C10 C11 H8 N3 #6 37 37 5 58 0.171 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7766
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #4 C7 #13 N3 18 62 37 58 0 15.402 0.254 0.000 3.600 0.000
S1 N1 #4 C7 #13 C8 18 62 37 37 0 -165.668 0.221 0.000 3.600 0.000
S1 C1 #7 C2 #8 C3 18 37 37 37 0 -179.594 0.000 0.000 7.000 0.000
S1 C1 #7 C2 #8 H1 18 37 37 5 0 -0.845 0.002 0.000 7.000 0.000
S1 C1 #7 C6 #12 C5 18 37 37 37 0 179.644 0.000 0.000 7.000 0.000
S1 C1 #7 C6 #12 H4 18 37 37 5 0 0.823 0.001 0.000 7.000 0.000
O1 S1 #1 N1 #4 C7 32 18 62 37 0 95.331 0.319 0.000 0.000 0.500
O1 S1 #1 C1 #7 C2 32 18 37 37 0 30.489 -0.707 -0.173 -0.965 -0.610
O1 S1 #1 C1 #7 C6 32 18 37 37 0 -147.420 -0.639 -0.173 -0.965 -0.610
O2 S1 #1 N1 #4 C7 32 18 62 37 0 -36.150 0.171 0.000 0.000 0.500
O2 S1 #1 C1 #7 C2 32 18 37 37 0 149.762 -0.565 -0.173 -0.965 -0.610
O2 S1 #1 C1 #7 C6 32 18 37 37 0 -28.148 -0.712 -0.173 -0.965 -0.610
N1 S1 #1 C1 #7 C2 62 18 37 37 0 -91.062 -1.358 0.000 -1.200 -0.300
N1 S1 #1 C1 #7 C6 62 18 37 37 0 91.028 -1.358 0.000 -1.200 -0.300
N1 C7 #13 N3 #6 C11 62 37 58 37 0 -179.774 0.000 0.000 6.000 0.000
N1 C7 #13 N3 #6 H11 62 37 58 36 0 0.784 0.001 0.000 6.000 0.000
N1 C7 #13 C8 #14 C9 62 37 37 37 0 -179.985 0.000 0.000 7.000 0.000
N1 C7 #13 C8 #14 H7 62 37 37 5 0 0.604 0.001 0.000 7.000 0.000
N2 C4 #10 C3 #9 C2 40 37 37 37 0 174.555 0.063 0.000 7.000 0.000
N2 C4 #10 C3 #9 H2 40 37 37 5 0 -5.191 0.057 0.000 7.000 0.000
N2 C4 #10 C5 #11 C6 40 37 37 37 0 -174.498 0.064 0.000 7.000 0.000
N2 C4 #10 C5 #11 H3 40 37 37 5 0 5.179 0.057 0.000 7.000 0.000
N3 C7 #13 C8 #14 C9 58 37 37 37 0 -0.983 0.002 0.000 7.000 0.000
N3 C7 #13 C8 #14 H7 58 37 37 5 0 179.606 0.000 0.000 7.000 0.000
N3 C11 #17 C10 #16 C9 58 37 37 37 0 -0.099 0.000 0.000 7.000 0.000
N3 C11 #17 C10 #16 H9 58 37 37 5 0 179.990 0.000 0.000 7.000 0.000
C1 S1 #1 N1 #4 C7 37 18 62 37 0 -149.955 0.251 0.000 0.000 0.500
C1 C2 #8 C3 #9 C4 37 37 37 37 0 -1.796 0.007 0.000 7.000 0.000
C1 C2 #8 C3 #9 H2 37 37 37 5 0 177.954 0.009 0.000 7.000 0.000
C1 C6 #12 C5 #11 C4 37 37 37 37 0 1.679 0.006 0.000 7.000 0.000
C1 C6 #12 C5 #11 H3 37 37 37 5 0 -178.002 0.009 0.000 7.000 0.000
C2 C1 #7 C6 #12 C5 37 37 37 37 0 1.763 0.007 0.000 7.000 0.000
C2 C1 #7 C6 #12 H4 37 37 37 5 0 -177.058 0.018 0.000 7.000 0.000
C2 C3 #9 C4 #10 C5 37 37 37 37 0 5.134 0.056 0.000 7.000 0.000
C3 C2 #8 C1 #7 C6 37 37 37 37 0 -1.705 0.006 0.000 7.000 0.000
C3 C4 #10 N2 #5 H5 37 37 40 28 0 29.740 3.015 0.715 2.628 3.355
C3 C4 #10 N2 #5 H6 37 37 40 28 0 160.313 1.134 0.715 2.628 3.355
C3 C4 #10 C5 #11 C6 37 37 37 37 0 -5.076 0.055 0.000 7.000 0.000
C3 C4 #10 C5 #11 H3 37 37 37 5 0 174.601 0.062 0.000 7.000 0.000
C4 C3 #9 C2 #8 H1 37 37 37 5 0 179.451 0.001 0.000 7.000 0.000
C4 C5 #11 C6 #12 H4 37 37 37 5 0 -179.491 0.001 0.000 7.000 0.000
C5 C4 #10 N2 #5 H5 37 37 40 28 0 -160.977 1.064 0.715 2.628 3.355
C5 C4 #10 N2 #5 H6 37 37 40 28 0 -30.404 2.981 0.715 2.628 3.355
C5 C4 #10 C3 #9 H2 37 37 37 5 0 -174.613 0.062 0.000 7.000 0.000
C6 C1 #7 C2 #8 H1 37 37 37 5 0 177.044 0.019 0.000 7.000 0.000
C7 N3 #6 C11 #17 C10 37 58 37 37 0 -0.736 0.001 0.000 6.000 0.000
C7 N3 #6 C11 #17 H8 37 58 37 5 0 179.447 0.001 0.000 6.000 0.000
C7 C8 #14 C9 #15 C10 37 37 37 37 0 0.243 0.000 0.000 7.000 0.000
C7 C8 #14 C9 #15 H10 37 37 37 5 0 -179.511 0.001 0.000 7.000 0.000
C8 C7 #13 N3 #6 C11 37 37 58 37 0 1.256 0.003 0.000 6.000 0.000
C8 C7 #13 N3 #6 H11 37 37 58 36 0 -178.187 0.006 0.000 6.000 0.000
C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.313 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 H9 37 37 37 5 0 -179.776 0.000 0.000 7.000 0.000
C9 C10 #16 C11 #17 H8 37 37 37 5 0 179.703 0.000 0.000 7.000 0.000
C10 C9 #15 C8 #14 H7 37 37 37 5 0 179.656 0.000 0.000 7.000 0.000
C10 C11 #17 N3 #6 H11 37 37 58 36 0 178.686 0.003 0.000 6.000 0.000
C11 C10 #16 C9 #15 H10 37 37 37 5 0 -179.935 0.000 0.000 7.000 0.000
H1 C2 #8 C3 #9 H2 5 37 37 5 0 -0.799 0.001 0.000 7.000 0.000
H3 C5 #11 C6 #12 H4 5 37 37 5 0 0.828 0.001 0.000 7.000 0.000
H7 C8 #14 C9 #15 H10 5 37 37 5 0 -0.098 0.000 0.000 7.000 0.000
H8 C11 #17 N3 #6 H11 5 37 58 36 0 -1.131 0.002 0.000 6.000 0.000
H8 C11 #17 C10 #16 H9 5 37 37 5 0 -0.209 0.000 0.000 7.000 0.000
H9 C10 #16 C9 #15 H10 5 37 37 5 0 -0.023 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.6562
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-18.754 37.035 69.653 -32.618 -59.859 4.070
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #6 S1 #1 2.855 2.444 4.313 -1.869 -13.029 3.853 0.134
N3 #6 O1 #2 3.681 -0.074 0.066 -0.140 10.356 3.650 0.074
N3 #6 O2 #3 2.529 2.923 4.504 -1.582 14.982 3.650 0.074
C1 #7 N2 #5 4.192 -0.065 0.044 -0.109 0.634 4.055 0.068
C1 #7 N3 #6 4.421 -0.048 0.016 -0.064 0.120 3.975 0.064
C2 #8 O1 #2 2.923 1.210 2.120 -0.910 8.167 3.955 0.064
C2 #8 O2 #3 3.816 -0.061 0.101 -0.162 6.280 3.955 0.064
C2 #8 N1 #4 3.546 0.110 0.514 -0.403 2.993 4.174 0.070
C2 #8 N2 #5 3.707 -0.035 0.209 -0.244 8.950 4.055 0.068
C3 #9 S1 #1 4.063 -0.133 0.150 -0.283 -7.712 4.100 0.133
C3 #9 O1 #2 4.290 -0.053 0.022 -0.076 7.460 3.955 0.064
C3 #9 N1 #4 4.774 -0.046 0.012 -0.058 2.975 4.174 0.070
C4 #10 S1 #1 4.592 -0.096 0.030 -0.127 6.074 4.100 0.133
C4 #10 C1 #7 2.796 3.945 5.792 -1.847 -0.079 4.193 0.068
C5 #11 S1 #1 4.066 -0.133 0.148 -0.281 -7.706 4.100 0.133
C5 #11 O2 #3 4.299 -0.053 0.022 -0.075 7.445 3.955 0.064
C5 #11 N1 #4 4.777 -0.046 0.012 -0.058 2.973 4.174 0.070
C5 #11 C2 #8 2.791 4.011 5.879 -1.868 1.972 4.193 0.068
C6 #12 O1 #2 3.797 -0.060 0.108 -0.168 6.312 3.955 0.064
C6 #12 O2 #3 2.928 1.187 2.088 -0.901 8.155 3.955 0.064
C6 #12 N1 #4 3.551 0.106 0.506 -0.400 2.989 4.174 0.070
C6 #12 N2 #5 3.707 -0.035 0.209 -0.244 8.948 4.055 0.068
C6 #12 C3 #9 2.792 3.999 5.862 -1.864 1.972 4.193 0.068
C7 #13 O1 #2 3.380 0.085 0.443 -0.358 -5.145 3.955 0.064
C7 #13 O2 #3 2.883 1.432 2.426 -0.994 -6.015 3.955 0.064
C7 #13 C1 #7 3.934 -0.054 0.151 -0.205 -0.061 4.193 0.068
C7 #13 C6 #12 4.561 -0.055 0.023 -0.078 -1.177 4.193 0.068
C8 #14 S1 #1 3.824 -0.100 0.321 -0.420 -8.187 4.100 0.133
C8 #14 O1 #2 4.538 -0.041 0.011 -0.052 7.056 3.955 0.064
C8 #14 O2 #3 4.288 -0.053 0.023 -0.076 7.463 3.955 0.064
C9 #15 S1 #1 4.939 -0.067 0.012 -0.078 -8.478 4.100 0.133
C9 #15 N1 #4 3.669 0.021 0.344 -0.323 2.894 4.174 0.070
C9 #15 N3 #6 2.721 2.875 4.356 -1.481 2.413 3.975 0.064
C10 #16 N1 #4 4.153 -0.070 0.074 -0.144 3.414 4.174 0.070
C10 #16 C7 #13 2.800 3.884 5.713 -1.829 -1.429 4.193 0.068
C11 #17 S1 #1 4.177 -0.131 0.105 -0.236 14.075 4.100 0.133
C11 #17 O2 #3 3.699 -0.050 0.149 -0.199 -12.147 3.955 0.064
C11 #17 N1 #4 3.623 0.049 0.399 -0.351 -4.121 4.174 0.070
C11 #17 C8 #14 2.743 4.733 6.819 -2.085 -2.822 4.193 0.068
H1 #18 S1 #1 2.897 0.357 0.837 -0.480 10.764 3.643 0.054
H1 #18 O1 #2 2.572 0.421 0.816 -0.396 -12.350 3.368 0.034
H1 #18 N1 #4 3.595 -0.024 0.046 -0.070 -3.937 3.763 0.026
H1 #18 C4 #10 3.414 -0.006 0.091 -0.098 1.078 3.793 0.025
H1 #18 C5 #11 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H1 #18 C6 #12 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H2 #19 N2 #5 2.667 0.474 0.861 -0.387 -12.373 3.563 0.030
H2 #19 C1 #7 3.388 -0.002 0.100 -0.103 -0.098 3.793 0.025
H2 #19 C5 #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H2 #19 C6 #12 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H2 #19 H1 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022
H3 #20 N2 #5 2.665 0.479 0.869 -0.389 -12.383 3.563 0.030
H3 #20 C1 #7 3.389 -0.003 0.100 -0.102 -0.098 3.793 0.025
H3 #20 C2 #8 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H3 #20 C3 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H4 #21 S1 #1 2.909 0.333 0.800 -0.467 10.720 3.643 0.054
H4 #21 O2 #3 2.569 0.427 0.825 -0.398 -12.362 3.368 0.034
H4 #21 N1 #4 3.606 -0.024 0.045 -0.069 -3.925 3.763 0.026
H4 #21 C2 #8 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H4 #21 C3 #9 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H4 #21 C4 #10 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025
H4 #21 H3 #20 2.467 0.061 0.206 -0.144 2.227 2.970 0.022
H5 #22 C3 #9 2.584 0.413 0.786 -0.373 -5.673 3.403 0.031
H5 #22 C5 #11 3.280 -0.030 0.050 -0.080 -4.487 3.403 0.031
H5 #22 H2 #19 2.423 0.015 0.121 -0.106 8.058 2.792 0.021
H6 #23 C3 #9 3.279 -0.030 0.050 -0.080 -4.488 3.403 0.031
H6 #23 C5 #11 2.588 0.404 0.772 -0.369 -5.664 3.403 0.031
H6 #23 H3 #20 2.427 0.014 0.119 -0.105 8.045 2.792 0.021
H7 #24 N1 #4 2.643 0.885 1.394 -0.509 -3.997 3.763 0.026
H7 #24 N3 #6 3.342 -0.032 0.042 -0.075 -1.971 3.409 0.033
H7 #24 C10 #16 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H7 #24 C11 #17 3.832 -0.024 0.022 -0.046 2.707 3.793 0.025
H8 #25 C7 #13 3.321 0.010 0.127 -0.117 1.208 3.793 0.025
H8 #25 C8 #14 3.823 -0.024 0.022 -0.047 -1.929 3.793 0.025
H8 #25 C9 #15 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H9 #26 N3 #6 3.342 -0.032 0.042 -0.075 -1.971 3.409 0.033
H9 #26 C7 #13 3.886 -0.024 0.018 -0.042 1.380 3.793 0.025
H9 #26 C8 #14 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H9 #26 H8 #25 2.541 0.027 0.146 -0.119 2.163 2.970 0.022
H10 #27 C7 #13 3.419 -0.007 0.090 -0.097 1.174 3.793 0.025
H10 #27 C11 #17 3.380 -0.001 0.103 -0.104 2.298 3.793 0.025
H10 #27 H7 #24 2.473 0.058 0.200 -0.142 2.221 2.970 0.022
H10 #27 H9 #26 2.494 0.047 0.181 -0.134 2.202 2.970 0.022
H11 #28 S1 #1 2.408 1.459 2.467 -1.009 52.424 3.305 0.065
H11 #28 O2 #3 1.650 1.170 1.704 -0.534 -58.017 2.494 0.019
H11 #28 N1 #4 2.554 -0.014 0.034 -0.048 -12.592 2.707 0.016
H11 #28 C8 #14 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H11 #28 C10 #16 3.297 -0.030 0.047 -0.077 -5.101 3.403 0.031
H11 #28 H8 #25 2.328 0.055 0.193 -0.138 7.180 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
PYRIDOXAL 981051406
New Structure Name/Conformational Index: BIHKEI01
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 9 8
EXOCYCLIC MULT BOND 12 5
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OM2 O2 #2 OR O3 #3 OR N1 #4 NPD+
C1 #5 CB C2 #6 CB C3 #7 CR C4 #8 CB
C5 #9 CB C6 #10 CR C7 #11 CR C8 #12 CB
H23 #13 HOR H3 #14 HPD+ H131 #15 HC H132 #16 HC
H133 #17 HC H14 #18 HC H161 #19 HC H162 #20 HC
H17 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 35 O2 #2 6 O3 #3 6 N1 #4 58
C1 #5 37 C2 #6 37 C3 #7 1 C4 #8 37
C5 #9 37 C6 #10 1 C7 #11 1 C8 #12 37
H23 #13 21 H3 #14 36 H131 #15 5 H132 #16 5
H133 #17 5 H14 #18 5 H161 #19 5 H162 #20 5
H17 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -1.000 O2 #2 0.000 O3 #3 0.000 N1 #4 1.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
H23 #13 0.000 H3 #14 0.000 H131 #15 0.000 H132 #16 0.000
H133 #17 0.000 H14 #18 0.000 H161 #19 0.000 H162 #20 0.000
H17 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.829 O2 #2 -0.560 O3 #3 -0.680 N1 #4 -0.179
C1 #5 -0.171 C2 #6 0.217 C3 #7 0.143 C4 #8 0.211
C5 #9 -0.143 C6 #10 0.423 C7 #11 0.704 C8 #12 -0.143
H23 #13 0.400 H3 #14 0.457 H131 #15 0.000 H132 #16 0.000
H133 #17 0.000 H14 #18 0.150 H161 #19 0.000 H162 #20 0.000
H17 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -42.47321
Bond Stretching 1.89438
Angle Bending 14.13929
Out-of-Plane Bending 0.05392
Stretch-Bend -0.24419
Bond Torsion
Rotatable Bonds 0.85681
Ring Bonds 2.58779
Total Torsion 3.44461
Nonbonded
vdW Repulsion 41.28979
vdW Attraction -20.52426
Net vdW 20.76553
Electrostatic -82.52674
RMS gradient = 2.82E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #5 35 37 0 1.271 1.262 0.009 0.052 9.767
O2 #2 C6 #10 6 1 0 1.436 1.418 0.018 0.113 5.047
O2 #2 C7 #11 6 1 0 1.446 1.418 0.028 0.273 5.047
O3 #3 C7 #11 6 1 0 1.414 1.418 -0.004 0.006 5.047
O3 #3 H23 #13 6 21 0 0.982 0.972 0.010 0.055 7.794
N1 #4 C2 #6 58 37 0 1.350 1.326 0.024 0.288 7.432
N1 #4 C4 #8 58 37 0 1.340 1.326 0.014 0.104 7.432
N1 #4 H3 #14 58 36 0 1.015 1.019 -0.004 0.009 6.610
C1 #5 C2 #6 37 37 0 1.411 1.374 0.037 0.516 5.573
C1 #5 C8 #12 37 37 0 1.399 1.374 0.025 0.235 5.573
C2 #6 C3 #7 37 1 0 1.503 1.486 0.017 0.095 4.957
C3 #7 H131 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H132 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H133 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #8 C5 #9 37 37 0 1.366 1.374 -0.008 0.024 5.573
C4 #8 H14 #18 37 5 0 1.082 1.084 -0.002 0.002 5.306
C5 #9 C6 #10 37 1 0 1.477 1.486 -0.009 0.031 4.957
C5 #9 C8 #12 37 37 0 1.380 1.374 0.006 0.015 5.573
C6 #10 H161 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #10 H162 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #11 C8 #12 1 37 0 1.501 1.486 0.015 0.074 4.957
C7 #11 H17 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.8944
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C6 O2 #2 C7 1 6 1 0 109.709 106.926 2.783 0.199 1.197
C7 O3 #3 H23 1 6 21 0 102.328 106.503 -4.175 0.312 0.793
C2 N1 #4 C4 37 58 37 0 123.615 122.710 0.905 0.018 0.996
C2 N1 #4 H3 37 58 36 0 117.458 118.713 -1.255 0.023 0.650
C4 N1 #4 H3 37 58 36 0 118.918 118.713 0.205 0.001 0.650
O1 C1 #5 C2 35 37 37 0 123.801 131.858 -8.057 1.449 0.964
O1 C1 #5 C8 35 37 37 0 121.867 131.858 -9.991 2.257 0.964
C2 C1 #5 C8 37 37 37 0 114.320 119.977 -5.657 0.488 0.669
N1 C2 #6 C1 58 37 37 0 120.742 120.052 0.690 0.011 1.014
N1 C2 #6 C3 58 37 1 0 117.255 116.528 0.727 0.012 1.027
C1 C2 #6 C3 37 37 1 0 121.993 120.419 1.574 0.043 0.803
C2 C3 #7 H131 37 1 5 0 111.019 109.491 1.528 0.032 0.627
C2 C3 #7 H132 37 1 5 0 110.456 109.491 0.965 0.013 0.627
C2 C3 #7 H133 37 1 5 0 110.530 109.491 1.039 0.015 0.627
H131 C3 #7 H132 5 1 5 0 107.681 108.836 -1.155 0.015 0.516
H131 C3 #7 H133 5 1 5 0 107.539 108.836 -1.297 0.019 0.516
H132 C3 #7 H133 5 1 5 0 109.524 108.836 0.688 0.005 0.516
N1 C4 #8 C5 58 37 37 0 118.767 120.052 -1.285 0.037 1.014
N1 C4 #8 H14 58 37 5 0 117.081 113.316 3.765 0.212 0.699
C5 C4 #8 H14 37 37 5 0 124.150 120.571 3.579 0.154 0.563
C4 C5 #9 C6 37 37 1 0 131.143 120.419 10.724 1.873 0.803
C4 C5 #9 C8 37 37 37 0 118.976 119.977 -1.001 0.015 0.669
C6 C5 #9 C8 1 37 37 0 109.795 120.419 -10.624 2.134 0.803
O2 C6 #10 C5 6 1 37 0 104.661 107.978 -3.317 0.217 0.878
O2 C6 #10 H161 6 1 5 0 108.857 108.577 0.280 0.001 0.781
O2 C6 #10 H162 6 1 5 0 108.691 108.577 0.114 0.000 0.781
C5 C6 #10 H161 37 1 5 0 111.646 109.491 2.155 0.063 0.627
C5 C6 #10 H162 37 1 5 0 112.447 109.491 2.956 0.118 0.627
H161 C6 #10 H162 5 1 5 0 110.299 108.836 1.463 0.024 0.516
O2 C7 #11 O3 6 1 6 0 110.793 111.368 -0.575 0.008 1.156
O2 C7 #11 C8 6 1 37 0 104.268 107.978 -3.710 0.272 0.878
O2 C7 #11 H17 6 1 5 0 108.636 108.577 0.059 0.000 0.781
O3 C7 #11 C8 6 1 37 0 109.450 107.978 1.472 0.041 0.878
O3 C7 #11 H17 6 1 5 0 110.574 108.577 1.997 0.067 0.781
C8 C7 #11 H17 37 1 5 0 112.957 109.491 3.466 0.161 0.627
C1 C8 #12 C5 37 37 37 0 123.508 119.977 3.531 0.178 0.669
C1 C8 #12 C7 37 37 1 0 127.915 120.419 7.496 0.937 0.803
C5 C8 #12 C7 37 37 1 0 108.485 120.419 -11.934 2.716 0.803
TOTAL ANGLE STRAIN ENERGY = 14.1393
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C6 O2 #2 C7 1 6 1 0 109.709 2.783 0.018 0.039 0.309
C7 O2 #2 C6 1 6 1 0 109.709 2.783 0.028 0.061 0.309
C7 O3 #3 H23 1 6 21 0 102.328 -4.175 -0.004 0.011 0.256
H23 O3 #3 C7 21 6 1 0 102.328 -4.175 0.010 -0.015 0.143
C2 N1 #4 C4 37 58 37 0 123.615 0.905 0.024 0.016 0.300
C4 N1 #4 C2 37 58 37 0 123.615 0.905 0.014 0.010 0.300
C2 N1 #4 H3 37 58 36 0 117.458 -1.255 0.024 -0.022 0.300
H3 N1 #4 C2 36 58 37 0 117.458 -1.255 -0.004 0.001 0.100
C4 N1 #4 H3 37 58 36 0 118.918 0.205 0.014 0.002 0.300
H3 N1 #4 C4 36 58 37 0 118.918 0.205 -0.004 0.000 0.100
O1 C1 #5 C2 35 37 37 0 123.801 -8.057 0.009 -0.053 0.300
C2 C1 #5 O1 37 37 35 0 123.801 -8.057 0.037 -0.226 0.300
O1 C1 #5 C8 35 37 37 0 121.867 -9.991 0.009 -0.066 0.300
C8 C1 #5 O1 37 37 35 0 121.867 -9.991 0.025 -0.187 0.300
C2 C1 #5 C8 37 37 37 0 114.320 -5.657 0.037 0.217 -0.411
C8 C1 #5 C2 37 37 37 0 114.320 -5.657 0.025 0.145 -0.411
N1 C2 #6 C1 58 37 37 0 120.742 0.690 0.024 0.012 0.300
C1 C2 #6 N1 37 37 58 0 120.742 0.690 0.037 0.019 0.300
N1 C2 #6 C3 58 37 1 0 117.255 0.727 0.024 0.013 0.300
C3 C2 #6 N1 1 37 58 0 117.255 0.727 0.017 0.009 0.300
C1 C2 #6 C3 37 37 1 0 121.993 1.574 0.037 0.046 0.311
C3 C2 #6 C1 1 37 37 0 121.993 1.574 0.017 0.032 0.485
C2 C3 #7 H131 37 1 5 0 111.019 1.528 0.017 0.018 0.287
H131 C3 #7 C2 5 1 37 0 111.019 1.528 0.002 0.001 0.074
C2 C3 #7 H132 37 1 5 0 110.456 0.965 0.017 0.012 0.287
H132 C3 #7 C2 5 1 37 0 110.456 0.965 0.002 0.000 0.074
C2 C3 #7 H133 37 1 5 0 110.530 1.039 0.017 0.012 0.287
H133 C3 #7 C2 5 1 37 0 110.530 1.039 0.002 0.000 0.074
H131 C3 #7 H132 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115
H132 C3 #7 H131 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115
H131 C3 #7 H133 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115
H133 C3 #7 H131 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115
H132 C3 #7 H133 5 1 5 0 109.524 0.688 0.002 0.000 0.115
H133 C3 #7 H132 5 1 5 0 109.524 0.688 0.002 0.000 0.115
N1 C4 #8 C5 58 37 37 0 118.767 -1.285 0.014 -0.014 0.300
C5 C4 #8 N1 37 37 58 0 118.767 -1.285 -0.008 0.007 0.300
N1 C4 #8 H14 58 37 5 0 117.081 3.765 0.014 0.040 0.300
H14 C4 #8 N1 5 37 58 0 117.081 3.765 -0.002 -0.002 0.100
C5 C4 #8 H14 37 37 5 0 124.150 3.579 -0.008 -0.017 0.250
H14 C4 #8 C5 5 37 37 0 124.150 3.579 -0.002 -0.006 0.279
C4 C5 #9 C6 37 37 1 0 131.143 10.724 -0.008 -0.064 0.311
C6 C5 #9 C4 1 37 37 0 131.143 10.724 -0.009 -0.120 0.485
C4 C5 #9 C8 37 37 37 0 118.976 -1.001 -0.008 -0.008 -0.411
C8 C5 #9 C4 37 37 37 0 118.976 -1.001 0.006 0.006 -0.411
C6 C5 #9 C8 1 37 37 0 109.795 -10.624 -0.009 0.119 0.485
C8 C5 #9 C6 37 37 1 0 109.795 -10.624 0.006 -0.050 0.311
O2 C6 #10 C5 6 1 37 0 104.661 -3.317 0.018 -0.046 0.310
C5 C6 #10 O2 37 1 6 0 104.661 -3.317 -0.009 0.012 0.160
O2 C6 #10 H161 6 1 5 0 108.857 0.280 0.018 0.006 0.436
H161 C6 #10 O2 5 1 6 0 108.857 0.280 0.001 0.000 0.013
O2 C6 #10 H162 6 1 5 0 108.691 0.114 0.018 0.002 0.436
H162 C6 #10 O2 5 1 6 0 108.691 0.114 0.000 0.000 0.013
C5 C6 #10 H161 37 1 5 0 111.646 2.155 -0.009 -0.014 0.287
H161 C6 #10 C5 5 1 37 0 111.646 2.155 0.001 0.000 0.074
C5 C6 #10 H162 37 1 5 0 112.447 2.956 -0.009 -0.020 0.287
H162 C6 #10 C5 5 1 37 0 112.447 2.956 0.000 0.000 0.074
H161 C6 #10 H162 5 1 5 0 110.299 1.463 0.001 0.001 0.115
H162 C6 #10 H161 5 1 5 0 110.299 1.463 0.000 0.000 0.115
O2 C7 #11 O3 6 1 6 0 110.793 -0.575 0.028 -0.013 0.320
O3 C7 #11 O2 6 1 6 0 110.793 -0.575 -0.004 0.002 0.320
O2 C7 #11 C8 6 1 37 0 104.268 -3.710 0.028 -0.081 0.310
C8 C7 #11 O2 37 1 6 0 104.268 -3.710 0.015 -0.022 0.160
O2 C7 #11 H17 6 1 5 0 108.636 0.059 0.028 0.002 0.436
H17 C7 #11 O2 5 1 6 0 108.636 0.059 0.001 0.000 0.013
O3 C7 #11 C8 6 1 37 0 109.450 1.472 -0.004 -0.005 0.310
C8 C7 #11 O3 37 1 6 0 109.450 1.472 0.015 0.009 0.160
O3 C7 #11 H17 6 1 5 0 110.574 1.997 -0.004 -0.009 0.436
H17 C7 #11 O3 5 1 6 0 110.574 1.997 0.001 0.000 0.013
C8 C7 #11 H17 37 1 5 0 112.957 3.466 0.015 0.036 0.287
H17 C7 #11 C8 5 1 37 0 112.957 3.466 0.001 0.001 0.074
C1 C8 #12 C5 37 37 37 0 123.508 3.531 0.025 -0.090 -0.411
C5 C8 #12 C1 37 37 37 0 123.508 3.531 0.006 -0.022 -0.411
C1 C8 #12 C7 37 37 1 0 127.915 7.496 0.025 0.145 0.311
C7 C8 #12 C1 1 37 37 0 127.915 7.496 0.015 0.133 0.485
C5 C8 #12 C7 37 37 1 0 108.485 -11.934 0.006 -0.057 0.311
C7 C8 #12 C5 1 37 37 0 108.485 -11.934 0.015 -0.212 0.485
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2442
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C4 H3 #14 37 58 37 36 1.025 0.001 0.025
C2 N1 H3 C4 #8 37 58 36 37 -0.962 0.001 0.025
C4 N1 H3 C2 #6 37 58 36 37 0.976 0.001 0.025
O1 C1 C2 C8 #12 35 37 37 37 -1.138 0.001 0.035
O1 C1 C8 C2 #6 35 37 37 37 1.113 0.001 0.035
C2 C1 C8 O1 #1 37 37 37 35 -1.037 0.001 0.035
N1 C2 C1 C3 #7 58 37 37 1 -1.000 0.001 0.035
N1 C2 C3 C1 #5 58 37 1 37 0.967 0.001 0.035
C1 C2 C3 N1 #4 37 37 1 58 -1.014 0.001 0.035
N1 C4 C5 H14 #18 58 37 37 5 0.470 0.000 0.035
N1 C4 H14 C5 #9 58 37 5 37 -0.463 0.000 0.035
C5 C4 H14 N1 #4 37 37 5 58 0.498 0.000 0.035
C4 C5 C6 C8 #12 37 37 1 37 -3.297 0.010 0.040
C4 C5 C8 C6 #10 37 37 37 1 2.838 0.007 0.040
C6 C5 C8 C4 #8 1 37 37 37 -2.638 0.006 0.040
C1 C8 C5 C7 #11 37 37 37 1 -3.080 0.008 0.040
C1 C8 C7 C5 #9 37 37 1 37 3.256 0.009 0.040
C5 C8 C7 C1 #5 37 37 1 37 -2.708 0.006 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0539
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #5 C2 #6 N1 35 37 37 58 0 176.857 0.021 0.000 7.000 0.000
O1 C1 #5 C2 #6 C3 35 37 37 1 0 -1.963 0.008 0.000 7.000 0.000
O1 C1 #5 C8 #12 C5 35 37 37 37 0 -175.603 0.041 0.000 7.000 0.000
O1 C1 #5 C8 #12 C7 35 37 37 1 0 0.491 0.001 0.000 7.000 0.000
O2 C6 #10 C5 #9 C4 6 1 37 37 0 -171.448 0.007 0.000 0.000 0.150
O2 C6 #10 C5 #9 C8 6 1 37 37 5 12.057 0.000 0.000 0.000 0.000
O2 C7 #11 O3 #3 H23 6 1 6 21 0 159.299 -0.462 1.488 -3.401 -0.320
O2 C7 #11 C8 #12 C1 6 1 37 37 0 174.677 0.003 0.000 0.000 0.150
O2 C7 #11 C8 #12 C5 6 1 37 37 5 -8.756 0.000 0.000 0.000 0.000
O3 C7 #11 O2 #2 C6 6 1 6 1 0 -101.038 -0.033 0.229 -0.710 0.722
O3 C7 #11 C8 #12 C1 6 1 37 37 0 -66.751 0.005 0.000 0.000 0.150
O3 C7 #11 C8 #12 C5 6 1 37 37 0 109.816 0.140 0.000 0.000 0.150
N1 C2 #6 C1 #5 C8 58 37 37 37 0 -1.894 0.008 0.000 7.000 0.000
N1 C2 #6 C3 #7 H131 58 37 1 5 0 2.904 0.199 0.000 0.000 0.200
N1 C2 #6 C3 #7 H132 58 37 1 5 0 -116.475 0.198 0.000 0.000 0.200
N1 C2 #6 C3 #7 H133 58 37 1 5 0 122.154 0.199 0.000 0.000 0.200
N1 C4 #8 C5 #9 C6 58 37 37 1 0 -176.397 0.028 0.000 7.000 0.000
N1 C4 #8 C5 #9 C8 58 37 37 37 0 -0.166 0.000 0.000 7.000 0.000
C1 C2 #6 N1 #4 C4 37 37 58 37 0 -0.309 0.000 0.000 6.000 0.000
C1 C2 #6 N1 #4 H3 37 37 58 36 0 -179.154 0.001 0.000 6.000 0.000
C1 C2 #6 C3 #7 H131 37 37 1 5 0 -178.236 0.000 0.000 -0.420 0.391
C1 C2 #6 C3 #7 H132 37 37 1 5 0 62.384 -0.328 0.000 -0.420 0.391
C1 C2 #6 C3 #7 H133 37 37 1 5 0 -58.986 -0.308 0.000 -0.420 0.391
C1 C8 #12 C5 #9 C4 37 37 37 37 0 -2.236 0.011 0.000 7.000 0.000
C1 C8 #12 C5 #9 C6 37 37 37 1 0 174.748 0.059 0.000 7.000 0.000
C1 C8 #12 C7 #11 H17 37 37 1 5 0 56.914 -0.292 0.000 -0.420 0.391
C2 N1 #4 C4 #8 C5 37 58 37 37 0 1.414 0.004 0.000 6.000 0.000
C2 N1 #4 C4 #8 H14 37 58 37 5 0 -178.058 0.007 0.000 6.000 0.000
C2 C1 #5 C8 #12 C5 37 37 37 37 0 3.176 0.021 0.000 7.000 0.000
C2 C1 #5 C8 #12 C7 37 37 37 1 0 179.270 0.001 0.000 7.000 0.000
C3 C2 #6 N1 #4 C4 1 37 58 37 0 178.566 0.004 0.000 6.000 0.000
C3 C2 #6 N1 #4 H3 1 37 58 36 0 -0.279 0.000 0.000 6.000 0.000
C3 C2 #6 C1 #5 C8 1 37 37 37 0 179.285 0.001 0.000 7.000 0.000
C4 C5 #9 C6 #10 H161 37 37 1 5 0 70.954 -0.344 0.000 -0.420 0.391
C4 C5 #9 C6 #10 H162 37 37 1 5 0 -53.642 -0.262 0.000 -0.420 0.391
C4 C5 #9 C8 #12 C7 37 37 37 1 0 -178.987 0.002 0.000 7.000 0.000
C5 C4 #8 N1 #4 H3 37 37 58 36 0 -179.757 0.000 0.000 6.000 0.000
C5 C6 #10 O2 #2 C7 37 1 6 1 5 -17.822 0.300 0.000 -0.200 0.400
C5 C8 #12 C7 #11 H17 37 37 1 5 0 -126.519 0.108 0.000 -0.420 0.391
C6 O2 #2 C7 #11 C8 1 6 1 37 5 16.614 0.313 0.000 -0.200 0.400
C6 O2 #2 C7 #11 H17 1 6 1 5 0 137.310 0.683 0.571 0.319 0.570
C6 C5 #9 C4 #8 H14 1 37 37 5 0 3.036 0.020 0.000 7.000 0.000
C6 C5 #9 C8 #12 C7 1 37 37 1 5 -2.004 0.007 0.000 6.000 0.000
C7 O2 #2 C6 #10 H161 1 6 1 5 0 101.668 0.982 0.571 0.319 0.570
C7 O2 #2 C6 #10 H162 1 6 1 5 0 -138.163 0.665 0.571 0.319 0.570
C8 C5 #9 C4 #8 H14 37 37 37 5 0 179.266 0.001 0.000 7.000 0.000
C8 C5 #9 C6 #10 H161 37 37 1 5 0 -105.541 -0.052 0.000 -0.420 0.391
C8 C5 #9 C6 #10 H162 37 37 1 5 0 129.863 0.118 0.000 -0.420 0.391
C8 C7 #11 O3 #3 H23 37 1 6 21 0 44.863 1.190 0.712 1.320 -0.507
H23 O3 #3 C7 #11 H17 21 6 1 5 0 -80.194 0.169 0.596 -0.276 0.346
H3 N1 #4 C4 #8 H14 36 58 37 5 0 0.770 0.001 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.4446
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-60.904 20.766 41.290 -20.524 -82.527 0.857
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 4.340 -0.054 0.023 -0.077 35.119 4.012 0.065
O3 #3 O1 #1 3.214 0.375 0.919 -0.544 57.349 4.012 0.065
N1 #4 O1 #1 3.577 0.011 0.309 -0.298 10.191 4.049 0.066
C1 #5 O2 #2 3.694 -0.050 0.140 -0.190 6.371 3.936 0.063
C1 #5 O3 #3 3.138 0.394 0.939 -0.545 9.083 3.936 0.063
C2 #6 O3 #3 4.380 -0.047 0.016 -0.062 -11.087 3.936 0.063
C3 #7 O1 #1 2.923 2.244 3.562 -1.318 -9.967 4.141 0.069
C4 #8 O1 #1 4.084 -0.067 0.119 -0.186 -14.050 4.251 0.072
C4 #8 O2 #2 3.649 -0.043 0.162 -0.205 -7.955 3.936 0.063
C4 #8 O3 #3 4.432 -0.044 0.013 -0.058 -10.631 3.936 0.063
C4 #8 C1 #5 2.815 3.694 5.465 -1.770 -3.137 4.193 0.068
C4 #8 C3 #7 3.706 -0.029 0.218 -0.247 2.008 4.075 0.067
C5 #9 O1 #1 3.603 0.121 0.541 -0.420 8.110 4.251 0.072
C5 #9 O3 #3 3.237 0.221 0.668 -0.447 7.394 3.936 0.063
C5 #9 C2 #6 2.746 4.683 6.753 -2.070 -2.780 4.193 0.068
C5 #9 C3 #7 4.245 -0.063 0.039 -0.102 -1.592 4.075 0.067
C6 #10 O1 #1 4.658 -0.049 0.015 -0.064 -24.764 4.141 0.069
C6 #10 O3 #3 3.190 0.122 0.525 -0.403 -22.137 3.771 0.068
C6 #10 N1 #4 3.758 -0.068 0.084 -0.152 -4.958 3.819 0.068
C6 #10 C1 #5 3.682 -0.022 0.236 -0.258 -4.833 4.075 0.067
C6 #10 C2 #6 4.204 -0.064 0.045 -0.108 7.190 4.075 0.067
C7 #11 O1 #1 2.994 1.707 2.838 -1.131 -47.722 4.141 0.069
C7 #11 N1 #4 4.162 -0.055 0.022 -0.078 -9.928 3.819 0.068
C7 #11 C2 #6 3.811 -0.051 0.155 -0.206 9.871 4.075 0.067
C7 #11 C4 #8 3.632 -0.004 0.278 -0.281 10.039 4.075 0.067
C8 #12 N1 #4 2.680 3.353 4.985 -1.632 2.343 3.975 0.064
C8 #12 C3 #7 3.774 -0.045 0.174 -0.219 -1.341 4.075 0.067
H23 #13 O1 #1 2.463 0.000 0.070 -0.070 -43.818 2.768 0.016
H23 #13 C1 #5 2.639 0.306 0.631 -0.325 -8.445 3.403 0.031
H23 #13 C5 #9 3.444 -0.031 0.027 -0.058 -5.455 3.403 0.031
H23 #13 C8 #12 2.347 1.300 1.989 -0.689 -5.965 3.403 0.031
H3 #14 C1 #5 3.303 -0.030 0.046 -0.076 -5.804 3.403 0.031
H3 #14 C3 #7 2.543 0.318 0.659 -0.341 6.298 3.276 0.033
H3 #14 C5 #9 3.247 -0.028 0.057 -0.085 -4.954 3.403 0.031
H3 #14 C8 #12 3.695 -0.026 0.011 -0.037 -5.815 3.403 0.031
H131 #15 O1 #1 3.989 -0.024 0.017 -0.041 0.000 3.879 0.025
H131 #15 N1 #4 2.520 0.614 1.077 -0.463 0.000 3.409 0.033
H131 #15 C1 #5 3.451 -0.011 0.080 -0.091 0.000 3.793 0.025
H131 #15 C4 #8 3.860 -0.024 0.020 -0.044 0.000 3.793 0.025
H131 #15 H3 #14 2.175 0.193 0.406 -0.213 0.000 2.792 0.021
H132 #16 O1 #1 2.959 0.306 0.592 -0.286 0.000 3.879 0.025
H132 #16 N1 #4 3.139 -0.020 0.092 -0.112 0.000 3.409 0.033
H132 #16 C1 #5 2.877 0.329 0.623 -0.294 0.000 3.793 0.025
H133 #17 O1 #1 2.940 0.335 0.633 -0.298 0.000 3.879 0.025
H133 #17 N1 #4 3.174 -0.024 0.081 -0.105 0.000 3.409 0.033
H133 #17 C1 #5 2.856 0.363 0.671 -0.308 0.000 3.793 0.025
H14 #18 C1 #5 3.894 -0.024 0.018 -0.041 -2.160 3.793 0.025
H14 #18 C2 #6 3.318 0.011 0.128 -0.117 2.412 3.793 0.025
H14 #18 C6 #10 2.954 0.103 0.306 -0.203 5.267 3.599 0.028
H14 #18 C8 #12 3.377 -0.001 0.104 -0.105 -1.564 3.793 0.025
H14 #18 H3 #14 2.325 0.057 0.196 -0.139 7.190 2.792 0.021
H161 #19 O3 #3 3.335 -0.035 0.034 -0.069 0.000 3.325 0.035
H161 #19 C4 #8 3.022 0.156 0.371 -0.215 0.000 3.793 0.025
H161 #19 C7 #11 2.947 0.109 0.314 -0.206 0.000 3.599 0.028
H161 #19 C8 #12 2.990 0.187 0.416 -0.230 0.000 3.793 0.025
H162 #20 C4 #8 2.941 0.241 0.496 -0.256 0.000 3.793 0.025
H162 #20 C7 #11 3.193 0.001 0.124 -0.122 0.000 3.599 0.028
H162 #20 C8 #12 3.157 0.067 0.229 -0.162 0.000 3.793 0.025
H162 #20 H14 #18 3.019 -0.021 0.018 -0.039 0.000 2.970 0.022
H17 #21 O1 #1 3.048 0.198 0.435 -0.237 0.000 3.879 0.025
H17 #21 C1 #5 2.964 0.214 0.457 -0.243 0.000 3.793 0.025
H17 #21 C5 #9 3.145 0.073 0.239 -0.166 0.000 3.793 0.025
H17 #21 C6 #10 3.188 0.003 0.126 -0.124 0.000 3.599 0.028
H17 #21 H23 #13 2.381 0.030 0.149 -0.119 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR 981051406
New Structure Name/Conformational Index: BIPDEJ02
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 14
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C1 #2 CONN O1 #3 O=CN N2 #4 NC=O
C2 #5 C=ON O2 #6 O=CN C3 #7 C=C F1 #8 F
C4 #9 C=C C5 #10 CR C6 #11 CR C7 #12 CR
C8 #13 CR O3 #14 OR H2 #15 HNCO H4 #16 HC
H5 #17 HC H61 #18 HC H62 #19 HC H71 #20 HC
H72 #21 HC H81 #22 HC H82 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C1 #2 3 O1 #3 7 N2 #4 10
C2 #5 3 O2 #6 7 C3 #7 2 F1 #8 11
C4 #9 2 C5 #10 1 C6 #11 1 C7 #12 1
C8 #13 1 O3 #14 6 H2 #15 28 H4 #16 5
H5 #17 5 H61 #18 5 H62 #19 5 H71 #20 5
H72 #21 5 H81 #22 5 H82 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 N2 #4 0.000
C2 #5 0.000 O2 #6 0.000 C3 #7 0.000 F1 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 O3 #14 0.000 H2 #15 0.000 H4 #16 0.000
H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000
H72 #21 0.000 H81 #22 0.000 H82 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.469 C1 #2 0.690 O1 #3 -0.570 N2 #4 -0.490
C2 #5 0.616 O2 #6 -0.570 C3 #7 0.164 F1 #8 -0.149
C4 #9 -0.041 C5 #10 0.580 C6 #11 0.000 C7 #12 0.000
C8 #13 0.280 O3 #14 -0.560 H2 #15 0.370 H4 #16 0.150
H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000
H72 #21 0.000 H81 #22 0.000 H82 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -70.08177
Bond Stretching 1.17056
Angle Bending 8.33035
Out-of-Plane Bending -0.00774
Stretch-Bend 0.06128
Bond Torsion
Rotatable Bonds 0.00173
Ring Bonds 2.48318
Total Torsion 2.48491
Nonbonded
vdW Repulsion 38.07430
vdW Attraction -21.35834
Net vdW 16.71596
Electrostatic -98.83708
RMS gradient = 4.07E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 10 3 0 1.393 1.369 0.024 0.229 5.829
N1 #1 C4 #9 10 2 0 1.385 1.362 0.023 0.226 6.329
N1 #1 C5 #10 10 1 0 1.463 1.436 0.027 0.228 4.664
C1 #2 O1 #3 3 7 0 1.229 1.222 0.007 0.043 12.950
C1 #2 N2 #4 3 10 0 1.373 1.369 0.004 0.007 5.829
N2 #4 C2 #5 10 3 0 1.370 1.369 0.001 0.001 5.829
N2 #4 H2 #15 10 28 0 1.008 1.015 -0.007 0.022 6.663
C2 #5 O2 #6 3 7 0 1.226 1.222 0.004 0.011 12.950
C2 #5 C3 #7 3 2 1 1.474 1.468 0.006 0.012 4.565
C3 #7 F1 #8 2 11 0 1.345 1.350 -0.005 0.009 6.283
C3 #7 C4 #9 2 2 0 1.332 1.333 -0.001 0.000 9.505
C4 #9 H4 #16 2 5 0 1.085 1.083 0.002 0.001 5.170
C5 #10 C6 #11 1 1 0 1.527 1.508 0.019 0.110 4.258
C5 #10 O3 #14 1 6 0 1.440 1.418 0.022 0.174 5.047
C5 #10 H5 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #11 C7 #12 1 1 0 1.508 1.508 0.000 0.000 4.258
C6 #11 H61 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #11 H62 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #12 C8 #13 1 1 0 1.510 1.508 0.002 0.002 4.258
C7 #12 H71 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #12 H72 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #13 O3 #14 1 6 0 1.433 1.418 0.015 0.081 5.047
C8 #13 H81 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #13 H82 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.1706
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C4 3 10 2 0 121.385 120.703 0.682 0.010 1.000
C1 N1 #1 C5 3 10 1 0 116.716 119.600 -2.884 0.153 0.821
C4 N1 #1 C5 2 10 1 0 121.871 118.916 2.955 0.188 1.004
N1 C1 #2 O1 10 3 7 0 124.011 127.152 -3.141 0.200 0.907
N1 C1 #2 N2 10 3 10 0 115.815 114.923 0.892 0.028 1.612
O1 C1 #2 N2 7 3 10 0 120.171 127.152 -6.981 1.016 0.907
C1 N2 #4 C2 3 10 3 0 126.366 120.274 6.092 0.552 0.709
C1 N2 #4 H2 3 10 28 0 116.669 120.277 -3.608 0.168 0.575
C2 N2 #4 H2 3 10 28 0 116.929 120.277 -3.348 0.145 0.575
N2 C2 #5 O2 10 3 7 0 122.332 127.152 -4.820 0.477 0.907
N2 C2 #5 C3 10 3 2 1 114.799 111.721 3.078 0.212 1.042
O2 C2 #5 C3 7 3 2 1 122.867 122.623 0.244 0.001 0.936
C2 C3 #7 F1 3 2 11 1 117.707 112.876 4.831 0.568 1.150
C2 C3 #7 C4 3 2 2 1 119.820 111.297 8.523 0.816 0.545
F1 C3 #7 C4 11 2 2 0 122.472 119.100 3.372 0.265 1.089
N1 C4 #9 C3 10 2 2 0 121.786 120.828 0.958 0.020 1.003
N1 C4 #9 H4 10 2 5 0 118.194 114.859 3.335 0.159 0.667
C3 C4 #9 H4 2 2 5 0 120.020 121.004 -0.984 0.011 0.535
N1 C5 #10 C6 10 1 1 0 112.889 109.960 2.929 0.193 1.050
N1 C5 #10 O3 10 1 6 0 110.621 108.568 2.053 0.130 1.432
N1 C5 #10 H5 10 1 5 0 108.198 107.646 0.552 0.005 0.740
C6 C5 #10 O3 1 1 6 0 106.862 108.133 -1.271 0.035 0.992
C6 C5 #10 H5 1 1 5 0 110.294 110.549 -0.255 0.001 0.636
O3 C5 #10 H5 6 1 5 0 107.872 108.577 -0.705 0.009 0.781
C5 C6 #11 C7 1 1 1 0 102.890 109.608 -6.718 0.882 0.851
C5 C6 #11 H61 1 1 5 0 114.544 110.549 3.995 0.216 0.636
C5 C6 #11 H62 1 1 5 0 109.310 110.549 -1.239 0.022 0.636
C7 C6 #11 H61 1 1 5 0 113.137 110.549 2.588 0.092 0.636
C7 C6 #11 H62 1 1 5 0 108.988 110.549 -1.561 0.034 0.636
H61 C6 #11 H62 5 1 5 0 107.808 108.836 -1.028 0.012 0.516
C6 C7 #12 C8 1 1 1 0 101.669 109.608 -7.939 1.241 0.851
C6 C7 #12 H71 1 1 5 0 109.839 110.549 -0.710 0.007 0.636
C6 C7 #12 H72 1 1 5 0 113.634 110.549 3.085 0.130 0.636
C8 C7 #12 H71 1 1 5 0 110.172 110.549 -0.377 0.002 0.636
C8 C7 #12 H72 1 1 5 0 113.007 110.549 2.458 0.083 0.636
H71 C7 #12 H72 5 1 5 0 108.386 108.836 -0.450 0.002 0.516
C7 C8 #13 O3 1 1 6 0 106.250 108.133 -1.883 0.078 0.992
C7 C8 #13 H81 1 1 5 0 112.704 110.549 2.155 0.064 0.636
C7 C8 #13 H82 1 1 5 0 111.362 110.549 0.813 0.009 0.636
O3 C8 #13 H81 6 1 5 0 109.700 108.577 1.123 0.021 0.781
O3 C8 #13 H82 6 1 5 0 107.989 108.577 -0.588 0.006 0.781
H81 C8 #13 H82 5 1 5 0 108.710 108.836 -0.126 0.000 0.516
C5 O3 #14 C8 1 6 1 0 108.497 106.926 1.571 0.064 1.197
TOTAL ANGLE STRAIN ENERGY = 8.3304
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C4 3 10 2 0 121.385 0.682 0.024 0.012 0.300
C4 N1 #1 C1 2 10 3 0 121.385 0.682 0.023 0.012 0.300
C1 N1 #1 C5 3 10 1 0 116.716 -2.884 0.024 -0.059 0.340
C5 N1 #1 C1 1 10 3 0 116.716 -2.884 0.027 0.004 -0.021
C4 N1 #1 C5 2 10 1 0 121.871 2.955 0.023 0.051 0.300
C5 N1 #1 C4 1 10 2 0 121.871 2.955 0.027 0.060 0.300
N1 C1 #2 O1 10 3 7 0 124.011 -3.141 0.024 -0.067 0.353
O1 C1 #2 N1 7 3 10 0 124.011 -3.141 0.007 -0.041 0.771
N1 C1 #2 N2 10 3 10 0 115.815 0.892 0.024 0.056 1.050
N2 C1 #2 N1 10 3 10 0 115.815 0.892 0.004 0.009 1.050
O1 C1 #2 N2 7 3 10 0 120.171 -6.981 0.007 -0.092 0.771
N2 C1 #2 O1 10 3 7 0 120.171 -6.981 0.004 -0.025 0.353
C1 N2 #4 C2 3 10 3 0 126.366 6.092 0.004 -0.013 -0.219
C2 N2 #4 C1 3 10 3 0 126.366 6.092 0.001 -0.005 -0.219
C1 N2 #4 H2 3 10 28 0 116.669 -3.608 0.004 -0.005 0.137
H2 N2 #4 C1 28 10 3 0 116.669 -3.608 -0.007 0.004 0.066
C2 N2 #4 H2 3 10 28 0 116.929 -3.348 0.001 -0.002 0.137
H2 N2 #4 C2 28 10 3 0 116.929 -3.348 -0.007 0.004 0.066
N2 C2 #5 O2 10 3 7 0 122.332 -4.820 0.001 -0.006 0.353
O2 C2 #5 N2 7 3 10 0 122.332 -4.820 0.004 -0.033 0.771
N2 C2 #5 C3 10 3 2 1 114.799 3.078 0.001 0.006 0.600
C3 C2 #5 N2 2 3 10 1 114.799 3.078 0.006 0.014 0.298
O2 C2 #5 C3 7 3 2 1 122.867 0.244 0.004 0.002 0.794
C3 C2 #5 O2 2 3 7 1 122.867 0.244 0.006 0.001 0.214
C2 C3 #7 F1 3 2 11 1 117.707 4.831 0.006 0.022 0.300
F1 C3 #7 C2 11 2 3 1 117.707 4.831 -0.005 -0.017 0.300
C2 C3 #7 C4 3 2 2 2 119.820 8.523 0.006 0.014 0.112
C4 C3 #7 C2 2 2 3 2 119.820 8.523 -0.001 -0.003 0.155
F1 C3 #7 C4 11 2 2 0 122.472 3.372 -0.005 -0.012 0.300
C4 C3 #7 F1 2 2 11 0 122.472 3.372 -0.001 -0.002 0.300
N1 C4 #9 C3 10 2 2 0 121.786 0.958 0.023 0.016 0.300
C3 C4 #9 N1 2 2 10 0 121.786 0.958 -0.001 -0.001 0.300
N1 C4 #9 H4 10 2 5 0 118.194 3.335 0.023 0.057 0.300
H4 C4 #9 N1 5 2 10 0 118.194 3.335 0.002 0.001 0.100
C3 C4 #9 H4 2 2 5 0 120.020 -0.984 -0.001 0.000 0.207
H4 C4 #9 C3 5 2 2 0 120.020 -0.984 0.002 -0.001 0.157
N1 C5 #10 C6 10 1 1 0 112.889 2.929 0.027 0.067 0.338
C6 C5 #10 N1 1 1 10 0 112.889 2.929 0.019 0.027 0.187
N1 C5 #10 O3 10 1 6 0 110.621 2.053 0.027 0.041 0.300
O3 C5 #10 N1 6 1 10 0 110.621 2.053 0.022 0.035 0.300
N1 C5 #10 H5 10 1 5 0 108.198 0.552 0.027 0.010 0.261
H5 C5 #10 N1 5 1 10 0 108.198 0.552 0.003 0.000 0.043
C6 C5 #10 O3 1 1 6 0 106.862 -1.271 0.019 -0.011 0.173
O3 C5 #10 C6 6 1 1 0 106.862 -1.271 0.022 -0.030 0.417
C6 C5 #10 H5 1 1 5 0 110.294 -0.255 0.019 -0.003 0.227
H5 C5 #10 C6 5 1 1 0 110.294 -0.255 0.003 0.000 0.070
O3 C5 #10 H5 6 1 5 0 107.872 -0.705 0.022 -0.017 0.436
H5 C5 #10 O3 5 1 6 0 107.872 -0.705 0.003 0.000 0.013
C5 C6 #11 C7 1 1 1 0 102.890 -6.718 0.019 -0.067 0.206
C7 C6 #11 C5 1 1 1 0 102.890 -6.718 0.000 -0.001 0.206
C5 C6 #11 H61 1 1 5 0 114.544 3.995 0.019 0.044 0.227
H61 C6 #11 C5 5 1 1 0 114.544 3.995 0.001 0.001 0.070
C5 C6 #11 H62 1 1 5 0 109.310 -1.239 0.019 -0.014 0.227
H62 C6 #11 C5 5 1 1 0 109.310 -1.239 0.004 -0.001 0.070
C7 C6 #11 H61 1 1 5 0 113.137 2.588 0.000 0.000 0.227
H61 C6 #11 C7 5 1 1 0 113.137 2.588 0.001 0.000 0.070
C7 C6 #11 H62 1 1 5 0 108.988 -1.561 0.000 0.000 0.227
H62 C6 #11 C7 5 1 1 0 108.988 -1.561 0.004 -0.001 0.070
H61 C6 #11 H62 5 1 5 0 107.808 -1.028 0.001 0.000 0.115
H62 C6 #11 H61 5 1 5 0 107.808 -1.028 0.004 -0.001 0.115
C6 C7 #12 C8 1 1 1 0 101.669 -7.939 0.000 -0.001 0.206
C8 C7 #12 C6 1 1 1 0 101.669 -7.939 0.002 -0.010 0.206
C6 C7 #12 H71 1 1 5 0 109.839 -0.710 0.000 0.000 0.227
H71 C7 #12 C6 5 1 1 0 109.839 -0.710 0.003 0.000 0.070
C6 C7 #12 H72 1 1 5 0 113.634 3.085 0.000 0.001 0.227
H72 C7 #12 C6 5 1 1 0 113.634 3.085 0.000 0.000 0.070
C8 C7 #12 H71 1 1 5 0 110.172 -0.377 0.002 -0.001 0.227
H71 C7 #12 C8 5 1 1 0 110.172 -0.377 0.003 0.000 0.070
C8 C7 #12 H72 1 1 5 0 113.007 2.458 0.002 0.003 0.227
H72 C7 #12 C8 5 1 1 0 113.007 2.458 0.000 0.000 0.070
H71 C7 #12 H72 5 1 5 0 108.386 -0.450 0.003 0.000 0.115
H72 C7 #12 H71 5 1 5 0 108.386 -0.450 0.000 0.000 0.115
C7 C8 #13 O3 1 1 6 0 106.250 -1.883 0.002 -0.002 0.173
O3 C8 #13 C7 6 1 1 0 106.250 -1.883 0.015 -0.030 0.417
C7 C8 #13 H81 1 1 5 0 112.704 2.155 0.002 0.003 0.227
H81 C8 #13 C7 5 1 1 0 112.704 2.155 0.000 0.000 0.070
C7 C8 #13 H82 1 1 5 0 111.362 0.813 0.002 0.001 0.227
H82 C8 #13 C7 5 1 1 0 111.362 0.813 0.002 0.000 0.070
O3 C8 #13 H81 6 1 5 0 109.700 1.123 0.015 0.019 0.436
H81 C8 #13 O3 5 1 6 0 109.700 1.123 0.000 0.000 0.013
O3 C8 #13 H82 6 1 5 0 107.989 -0.588 0.015 -0.010 0.436
H82 C8 #13 O3 5 1 6 0 107.989 -0.588 0.002 0.000 0.013
H81 C8 #13 H82 5 1 5 0 108.710 -0.126 0.000 0.000 0.115
H82 C8 #13 H81 5 1 5 0 108.710 -0.126 0.002 0.000 0.115
C5 O3 #14 C8 1 6 1 0 108.497 1.571 0.022 0.027 0.309
C8 O3 #14 C5 1 6 1 0 108.497 1.571 0.015 0.019 0.309
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0613
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 C5 #10 3 10 2 1 -1.703 -0.001 -0.020
C1 N1 C5 C4 #9 3 10 1 2 1.627 -0.001 -0.020
C4 N1 C5 C1 #2 2 10 1 3 -1.712 -0.001 -0.020
N1 C1 O1 N2 #4 10 3 7 10 -0.541 0.001 0.113
N1 C1 N2 O1 #3 10 3 10 7 0.498 0.001 0.113
O1 C1 N2 N1 #1 7 3 10 10 -0.519 0.001 0.113
C1 N2 C2 H2 #15 3 10 3 28 2.045 -0.003 -0.030
C1 N2 H2 C2 #5 3 10 28 3 -1.842 -0.002 -0.030
C2 N2 H2 C1 #2 3 10 28 3 1.847 -0.002 -0.030
N2 C2 O2 C3 #7 10 3 7 2 -0.370 0.000 0.116
N2 C2 C3 O2 #6 10 3 2 7 0.344 0.000 0.116
O2 C2 C3 N2 #4 7 3 2 10 -0.372 0.000 0.116
C2 C3 F1 C4 #9 3 2 11 2 -0.287 0.000 0.020
C2 C3 C4 F1 #8 3 2 2 11 0.292 0.000 0.020
F1 C3 C4 C2 #5 11 2 2 3 -0.301 0.000 0.020
N1 C4 C3 H4 #16 10 2 2 5 0.253 0.000 0.020
N1 C4 H4 C3 #7 10 2 5 2 -0.244 0.000 0.020
C3 C4 H4 N1 #1 2 2 5 10 0.249 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0077
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #2 N2 #4 C2 10 3 10 3 0 -2.092 0.008 0.000 6.000 0.000
N1 C1 #2 N2 #4 H2 10 3 10 28 0 -179.804 0.000 0.000 3.495 1.291
N1 C4 #9 C3 #7 C2 10 2 2 3 0 0.217 0.000 0.000 12.000 0.000
N1 C4 #9 C3 #7 F1 10 2 2 11 0 179.871 0.000 0.000 12.000 0.000
N1 C5 #10 C6 #11 C7 10 1 1 1 0 -98.452 0.214 0.000 0.000 0.300
N1 C5 #10 C6 #11 H61 10 1 1 5 0 24.753 0.271 0.000 0.000 0.427
N1 C5 #10 C6 #11 H62 10 1 1 5 0 145.835 0.260 0.000 0.000 0.427
N1 C5 #10 O3 #14 C8 10 1 6 1 0 121.976 0.199 0.000 0.000 0.200
C1 N1 #1 C4 #9 C3 3 10 2 2 0 -0.809 0.001 0.000 6.000 0.000
C1 N1 #1 C4 #9 H4 3 10 2 5 0 179.479 0.000 0.000 6.000 0.000
C1 N1 #1 C5 #10 C6 3 10 1 1 0 -78.483 0.256 -1.027 0.694 0.948
C1 N1 #1 C5 #10 O3 3 10 1 6 0 161.828 0.210 0.000 0.000 1.000
C1 N1 #1 C5 #10 H5 3 10 1 5 0 43.867 -1.148 -2.099 1.363 0.021
C1 N2 #4 C2 #5 O2 3 10 3 7 0 -178.056 -0.001 0.776 -0.585 -0.145
C1 N2 #4 C2 #5 C3 3 10 3 2 2 1.537 0.004 0.000 6.000 0.000
O1 C1 #2 N1 #1 C4 7 3 10 2 0 -177.767 0.009 0.000 6.000 0.000
O1 C1 #2 N1 #1 C5 7 3 10 1 0 0.326 -0.466 -0.319 6.294 -0.147
O1 C1 #2 N2 #4 C2 7 3 10 3 0 177.332 -0.002 0.776 -0.585 -0.145
O1 C1 #2 N2 #4 H2 7 3 10 28 0 -0.380 0.981 1.435 4.975 -0.454
N2 C1 #2 N1 #1 C4 10 3 10 2 0 1.632 0.005 0.000 6.000 0.000
N2 C1 #2 N1 #1 C5 10 3 10 1 0 179.725 0.000 0.000 6.000 0.000
N2 C2 #5 C3 #7 F1 10 3 2 11 1 179.814 0.000 0.000 2.500 0.000
N2 C2 #5 C3 #7 C4 10 3 2 2 1 -0.516 0.475 0.095 1.583 0.380
C2 C3 #7 C4 #9 H4 3 2 2 5 0 179.925 0.000 0.000 12.000 0.000
O2 C2 #5 N2 #4 H2 7 3 10 28 0 -0.349 0.981 1.435 4.975 -0.454
O2 C2 #5 C3 #7 F1 7 3 2 11 1 -0.596 0.000 0.000 2.500 0.000
O2 C2 #5 C3 #7 C4 7 3 2 2 1 179.074 0.001 0.362 1.978 0.000
C3 C2 #5 N2 #4 H2 2 3 10 28 2 179.244 0.001 -0.287 7.142 0.120
C3 C4 #9 N1 #1 C5 2 2 10 1 0 -178.803 0.003 0.000 6.000 0.000
F1 C3 #7 C4 #9 H4 11 2 2 5 0 -0.422 0.001 0.000 12.000 0.000
C4 N1 #1 C5 #10 C6 2 10 1 1 0 99.600 0.222 0.000 0.000 0.300
C4 N1 #1 C5 #10 O3 2 10 1 6 0 -20.089 0.224 0.000 0.000 0.300
C4 N1 #1 C5 #10 H5 2 10 1 5 0 -138.049 0.238 0.000 0.000 0.300
C5 N1 #1 C4 #9 H4 1 10 2 5 0 1.484 0.004 0.000 6.000 0.000
C5 C6 #11 C7 #12 C8 1 1 1 1 5 -34.994 0.369 0.144 -0.547 1.126
C5 C6 #11 C7 #12 H71 1 1 1 5 0 81.676 -0.175 0.639 -0.630 0.264
C5 C6 #11 C7 #12 H72 1 1 1 5 0 -156.730 0.014 0.639 -0.630 0.264
C5 O3 #14 C8 #13 C7 1 6 1 1 5 -21.647 -0.391 0.000 0.243 -0.596
C5 O3 #14 C8 #13 H81 1 6 1 5 0 -143.746 0.543 0.571 0.319 0.570
C5 O3 #14 C8 #13 H82 1 6 1 5 0 97.927 0.959 0.571 0.319 0.570
C6 C5 #10 O3 #14 C8 1 1 6 1 5 -1.274 -0.595 0.000 0.243 -0.596
C6 C7 #12 C8 #13 O3 1 1 1 6 5 35.611 0.019 0.000 0.000 0.054
C6 C7 #12 C8 #13 H81 1 1 1 5 0 155.781 0.015 0.639 -0.630 0.264
C6 C7 #12 C8 #13 H82 1 1 1 5 0 -81.739 -0.175 0.639 -0.630 0.264
C7 C6 #11 C5 #10 O3 1 1 1 6 5 23.380 0.036 0.000 0.000 0.054
C7 C6 #11 C5 #10 H5 1 1 1 5 0 140.380 0.013 0.639 -0.630 0.264
C8 C7 #12 C6 #11 H61 1 1 1 5 0 -159.132 0.012 0.639 -0.630 0.264
C8 C7 #12 C6 #11 H62 1 1 1 5 0 80.951 -0.173 0.639 -0.630 0.264
C8 O3 #14 C5 #10 H5 1 6 1 5 0 -119.864 0.953 0.571 0.319 0.570
O3 C5 #10 C6 #11 H61 6 1 1 5 0 146.585 0.435 -0.654 1.072 0.279
O3 C5 #10 C6 #11 H62 6 1 1 5 0 -92.333 0.913 -0.654 1.072 0.279
O3 C8 #13 C7 #12 H71 6 1 1 5 0 -80.816 0.740 -0.654 1.072 0.279
O3 C8 #13 C7 #12 H72 6 1 1 5 0 157.781 0.213 -0.654 1.072 0.279
H5 C5 #10 C6 #11 H61 5 1 1 5 0 -96.415 -1.034 0.284 -1.386 0.314
H5 C5 #10 C6 #11 H62 5 1 1 5 0 24.666 0.230 0.284 -1.386 0.314
H61 C6 #11 C7 #12 H71 5 1 1 5 0 -42.463 -0.323 0.284 -1.386 0.314
H61 C6 #11 C7 #12 H72 5 1 1 5 0 79.131 -1.096 0.284 -1.386 0.314
H62 C6 #11 C7 #12 H71 5 1 1 5 0 -162.380 -0.058 0.284 -1.386 0.314
H62 C6 #11 C7 #12 H72 5 1 1 5 0 -40.786 -0.269 0.284 -1.386 0.314
H71 C7 #12 C8 #13 H81 5 1 1 5 0 39.354 -0.222 0.284 -1.386 0.314
H71 C7 #12 C8 #13 H82 5 1 1 5 0 161.835 -0.062 0.284 -1.386 0.314
H72 C7 #12 C8 #13 H81 5 1 1 5 0 -82.050 -1.104 0.284 -1.386 0.314
H72 C7 #12 C8 #13 H82 5 1 1 5 0 40.431 -0.257 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 2.4849
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-82.119 16.716 38.074 -21.358 -98.837 0.002
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N1 #1 2.796 2.105 3.377 -1.273 -25.267 3.938 0.070
C2 #5 O1 #3 3.542 -0.052 0.147 -0.199 -24.329 3.776 0.066
O2 #6 N1 #1 4.022 -0.058 0.025 -0.083 21.806 3.717 0.070
O2 #6 C1 #2 3.556 -0.054 0.140 -0.194 -27.161 3.776 0.066
C3 #7 C1 #2 2.813 2.894 4.405 -1.511 9.839 4.095 0.067
C3 #7 O1 #3 4.041 -0.058 0.041 -0.099 -7.584 3.916 0.061
F1 #8 N1 #1 3.619 -0.055 0.046 -0.101 4.761 3.568 0.055
F1 #8 N2 #4 3.617 -0.055 0.046 -0.101 4.975 3.568 0.055
F1 #8 O2 #6 2.769 0.140 0.564 -0.424 7.528 3.287 0.070
C4 #9 O1 #3 3.562 -0.027 0.199 -0.226 1.611 3.916 0.061
C4 #9 N2 #4 2.713 3.826 5.638 -1.812 1.811 4.055 0.068
C4 #9 O2 #6 3.553 -0.024 0.205 -0.230 1.615 3.916 0.061
C5 #10 O1 #3 2.753 1.346 2.324 -0.978 -29.380 3.747 0.067
C5 #10 N2 #4 3.671 -0.056 0.157 -0.212 -19.024 3.914 0.070
C5 #10 C2 #5 4.258 -0.058 0.027 -0.084 27.525 3.961 0.068
C5 #10 C3 #7 3.716 -0.032 0.211 -0.243 6.287 4.075 0.067
C6 #11 C1 #2 3.167 0.408 0.987 -0.579 0.000 3.961 0.068
C6 #11 O1 #3 3.219 0.072 0.430 -0.357 0.000 3.747 0.067
C6 #11 N2 #4 4.384 -0.050 0.016 -0.066 0.000 3.914 0.070
C6 #11 C3 #7 4.563 -0.048 0.015 -0.063 0.000 4.075 0.067
C6 #11 C4 #9 3.419 0.149 0.566 -0.417 0.000 4.075 0.067
C7 #12 N1 #1 3.237 0.219 0.699 -0.480 0.000 3.914 0.070
C7 #12 C1 #2 4.259 -0.058 0.026 -0.084 0.000 3.961 0.068
C7 #12 C4 #9 3.627 -0.001 0.283 -0.284 0.000 4.075 0.067
C8 #13 N1 #1 3.391 0.054 0.409 -0.355 -9.506 3.914 0.070
C8 #13 C4 #9 3.637 -0.006 0.273 -0.279 -1.034 4.075 0.067
O3 #14 C1 #2 3.646 -0.063 0.113 -0.176 -26.038 3.799 0.067
O3 #14 C3 #7 4.064 -0.060 0.042 -0.102 -7.409 3.936 0.063
O3 #14 C4 #9 2.742 2.332 3.624 -1.292 2.048 3.936 0.063
H2 #15 O1 #3 2.448 -0.019 0.018 -0.037 -21.024 2.443 0.019
H2 #15 O2 #6 2.486 -0.019 0.015 -0.034 -20.710 2.443 0.019
H2 #15 C3 #7 3.314 -0.031 0.044 -0.074 4.490 3.403 0.031
H4 #16 C1 #2 3.388 -0.020 0.066 -0.087 7.498 3.633 0.027
H4 #16 N2 #4 3.797 -0.026 0.013 -0.039 -6.345 3.563 0.030
H4 #16 C2 #5 3.423 -0.023 0.058 -0.081 6.621 3.633 0.027
H4 #16 F1 #8 2.605 0.019 0.212 -0.192 -2.104 2.981 0.040
H4 #16 C5 #10 2.685 0.468 0.842 -0.374 7.924 3.599 0.028
H4 #16 C6 #11 3.545 -0.028 0.034 -0.062 0.000 3.599 0.028
H4 #16 C7 #12 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028
H4 #16 C8 #13 3.065 0.041 0.201 -0.160 4.478 3.599 0.028
H4 #16 O3 #14 2.362 1.059 1.701 -0.642 -11.563 3.325 0.035
H5 #17 C1 #2 2.584 0.815 1.312 -0.496 0.000 3.633 0.027
H5 #17 O1 #3 2.516 0.415 0.818 -0.403 0.000 3.280 0.036
H5 #17 C4 #9 3.275 0.022 0.150 -0.128 0.000 3.793 0.025
H5 #17 C7 #12 3.253 -0.009 0.099 -0.108 0.000 3.599 0.028
H5 #17 C8 #13 3.054 0.046 0.209 -0.163 0.000 3.599 0.028
H61 #18 N1 #1 2.622 0.589 1.021 -0.432 0.000 3.563 0.030
H61 #18 C1 #2 2.911 0.159 0.390 -0.231 0.000 3.633 0.027
H61 #18 O1 #3 2.896 0.007 0.170 -0.163 0.000 3.280 0.036
H61 #18 C4 #9 3.559 -0.020 0.055 -0.075 0.000 3.793 0.025
H61 #18 C8 #13 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028
H61 #18 O3 #14 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035
H61 #18 H5 #17 2.803 -0.018 0.045 -0.063 0.000 2.970 0.022
H62 #19 N1 #1 3.353 -0.024 0.064 -0.088 0.000 3.563 0.030
H62 #19 C1 #2 3.848 -0.025 0.013 -0.038 0.000 3.633 0.027
H62 #19 O1 #3 3.578 -0.029 0.012 -0.041 0.000 3.280 0.036
H62 #19 C8 #13 2.738 0.362 0.692 -0.330 0.000 3.599 0.028
H62 #19 O3 #14 2.901 0.019 0.190 -0.172 0.000 3.325 0.035
H62 #19 H5 #17 2.313 0.198 0.416 -0.218 0.000 2.970 0.022
H71 #20 N1 #1 3.159 0.002 0.133 -0.130 0.000 3.563 0.030
H71 #20 C4 #9 3.194 0.050 0.200 -0.150 0.000 3.793 0.025
H71 #20 C5 #10 2.787 0.280 0.574 -0.294 0.000 3.599 0.028
H71 #20 O3 #14 2.782 0.084 0.309 -0.225 0.000 3.325 0.035
H71 #20 H4 #16 2.866 -0.021 0.034 -0.054 0.000 2.970 0.022
H71 #20 H61 #18 2.425 0.088 0.249 -0.161 0.000 2.970 0.022
H71 #20 H62 #19 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022
H72 #21 C5 #10 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028
H72 #21 O3 #14 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035
H72 #21 H61 #18 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022
H72 #21 H62 #19 2.411 0.099 0.266 -0.167 0.000 2.970 0.022
H81 #22 C4 #9 3.872 -0.024 0.019 -0.043 0.000 3.793 0.025
H81 #22 C5 #10 3.209 -0.002 0.117 -0.119 0.000 3.599 0.028
H81 #22 C6 #11 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H81 #22 H4 #16 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022
H81 #22 H71 #20 2.410 0.099 0.266 -0.167 0.000 2.970 0.022
H81 #22 H72 #21 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022
H82 #23 C5 #10 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H82 #23 C6 #11 2.774 0.300 0.604 -0.304 0.000 3.599 0.028
H82 #23 H62 #19 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022
H82 #23 H71 #20 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #23 H72 #21 2.439 0.078 0.233 -0.155 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,4-DINITROBENZOIC ACID 981051406
New Structure Name/Conformational Index: BIPJUF10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 COO O1 #8 OC=O
O2 #9 O=CO N1 #10 NO2 O3 #11 O2N O4 #12 O2N
N2 #13 NO2 O5 #14 O2N O6 #15 O2N H1 #16 HOCO
H31 #17 HC H51 #18 HC H61 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 3 O1 #8 6
O2 #9 7 N1 #10 45 O3 #11 32 O4 #12 32
N2 #13 45 O5 #14 32 O6 #15 32 H1 #16 24
H31 #17 5 H51 #18 5 H61 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000
O2 #9 0.000 N1 #10 0.000 O3 #11 0.000 O4 #12 0.000
N2 #13 0.000 O5 #14 0.000 O6 #15 0.000 H1 #16 0.000
H31 #17 0.000 H51 #18 0.000 H61 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.086 C2 #2 0.133 C3 #3 -0.150 C4 #4 0.133
C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.634 O1 #8 -0.650
O2 #9 -0.570 N1 #10 0.907 O3 #11 -0.520 O4 #12 -0.520
N2 #13 0.907 O5 #14 -0.520 O6 #15 -0.520 H1 #16 0.500
H31 #17 0.150 H51 #18 0.150 H61 #19 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 33.27499
Bond Stretching 2.67381
Angle Bending 9.34392
Out-of-Plane Bending 0.30314
Stretch-Bend 1.30502
Bond Torsion
Rotatable Bonds 9.63328
Ring Bonds 0.25408
Total Torsion 9.88736
Nonbonded
vdW Repulsion 52.60288
vdW Attraction -24.82271
Net vdW 27.78016
Electrostatic -18.01842
RMS gradient = 3.89E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.232 5.573
C1 #1 C6 #6 37 37 0 1.403 1.374 0.029 0.321 5.573
C1 #1 C7 #7 37 3 1 1.474 1.457 0.017 0.093 4.488
C2 #2 C3 #3 37 37 0 1.404 1.374 0.030 0.330 5.573
C2 #2 N1 #10 37 45 0 1.450 1.431 0.019 0.116 4.705
C3 #3 C4 #4 37 37 0 1.401 1.374 0.027 0.267 5.573
C3 #3 H31 #17 37 5 0 1.090 1.084 0.006 0.012 5.306
C4 #4 C5 #5 37 37 0 1.404 1.374 0.030 0.331 5.573
C4 #4 N2 #13 37 45 0 1.470 1.431 0.039 0.470 4.705
C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.264 5.573
C5 #5 H51 #18 37 5 0 1.090 1.084 0.006 0.013 5.306
C6 #6 H61 #19 37 5 0 1.091 1.084 0.007 0.016 5.306
C7 #7 O1 #8 3 6 0 1.340 1.355 -0.015 0.092 5.801
C7 #7 O2 #9 3 7 0 1.214 1.222 -0.008 0.055 12.950
O1 #8 H1 #16 6 24 0 0.983 0.981 0.002 0.001 7.403
N1 #10 O3 #11 45 32 0 1.237 1.233 0.004 0.013 9.420
N1 #10 O4 #12 45 32 0 1.238 1.233 0.005 0.015 9.420
N2 #13 O5 #14 45 32 0 1.238 1.233 0.005 0.016 9.420
N2 #13 O6 #15 45 32 0 1.238 1.233 0.005 0.016 9.420
TOTAL BOND STRAIN ENERGY = 2.6738
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.907 119.977 -1.070 0.017 0.669
C2 C1 #1 C7 37 37 3 1 123.865 114.475 9.390 1.441 0.798
C6 C1 #1 C7 37 37 3 1 117.220 114.475 2.745 0.129 0.798
C1 C2 #2 C3 37 37 37 0 121.629 119.977 1.652 0.040 0.669
C1 C2 #2 N1 37 37 45 0 120.688 112.337 8.351 1.604 1.114
C3 C2 #2 N1 37 37 45 0 117.595 112.337 5.258 0.650 1.114
C2 C3 #3 C4 37 37 37 0 118.609 119.977 -1.368 0.028 0.669
C2 C3 #3 H31 37 37 5 0 120.193 120.571 -0.378 0.002 0.563
C4 C3 #3 H31 37 37 5 0 121.193 120.571 0.622 0.005 0.563
C3 C4 #4 C5 37 37 37 0 120.631 119.977 0.654 0.006 0.669
C3 C4 #4 N2 37 37 45 0 119.705 112.337 7.368 1.258 1.114
C5 C4 #4 N2 37 37 45 0 119.660 112.337 7.323 1.243 1.114
C4 C5 #5 C6 37 37 37 0 119.811 119.977 -0.166 0.000 0.669
C4 C5 #5 H51 37 37 5 0 121.228 120.571 0.657 0.005 0.563
C6 C5 #5 H51 37 37 5 0 118.961 120.571 -1.610 0.032 0.563
C1 C6 #6 C5 37 37 37 0 120.391 119.977 0.414 0.003 0.669
C1 C6 #6 H61 37 37 5 0 120.138 120.571 -0.433 0.002 0.563
C5 C6 #6 H61 37 37 5 0 119.468 120.571 -1.103 0.015 0.563
C1 C7 #7 O1 37 3 6 1 111.264 102.881 8.383 1.172 0.808
C1 C7 #7 O2 37 3 7 1 125.639 119.968 5.671 0.497 0.734
O1 C7 #7 O2 6 3 7 0 122.869 124.425 -1.556 0.062 1.155
C7 O1 #8 H1 3 6 24 0 105.105 111.948 -6.843 0.627 0.583
C2 N1 #10 O3 37 45 32 0 116.877 117.857 -0.980 0.028 1.298
C2 N1 #10 O4 37 45 32 0 117.001 117.857 -0.856 0.021 1.298
O3 N1 #10 O4 32 45 32 0 126.029 128.036 -2.007 0.131 1.467
C4 N2 #13 O5 37 45 32 0 117.456 117.857 -0.401 0.005 1.298
C4 N2 #13 O6 37 45 32 0 117.627 117.857 -0.230 0.002 1.298
O5 N2 #13 O6 32 45 32 0 124.917 128.036 -3.119 0.320 1.467
TOTAL ANGLE STRAIN ENERGY = 9.3439
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.907 -1.070 0.025 0.027 -0.411
C6 C1 #1 C2 37 37 37 0 118.907 -1.070 0.029 0.032 -0.411
C2 C1 #1 C7 37 37 3 1 123.865 9.390 0.025 0.126 0.217
C7 C1 #1 C2 3 37 37 1 123.865 9.390 0.017 0.073 0.179
C6 C1 #1 C7 37 37 3 1 117.220 2.745 0.029 0.044 0.217
C7 C1 #1 C6 3 37 37 1 117.220 2.745 0.017 0.021 0.179
C1 C2 #2 C3 37 37 37 0 121.629 1.652 0.025 -0.042 -0.411
C3 C2 #2 C1 37 37 37 0 121.629 1.652 0.030 -0.050 -0.411
C1 C2 #2 N1 37 37 45 0 120.688 8.351 0.025 0.155 0.300
N1 C2 #2 C1 45 37 37 0 120.688 8.351 0.019 0.119 0.300
C3 C2 #2 N1 37 37 45 0 117.595 5.258 0.030 0.117 0.300
N1 C2 #2 C3 45 37 37 0 117.595 5.258 0.019 0.075 0.300
C2 C3 #3 C4 37 37 37 0 118.609 -1.368 0.030 0.042 -0.411
C4 C3 #3 C2 37 37 37 0 118.609 -1.368 0.027 0.037 -0.411
C2 C3 #3 H31 37 37 5 0 120.193 -0.378 0.030 -0.007 0.250
H31 C3 #3 C2 5 37 37 0 120.193 -0.378 0.006 -0.001 0.279
C4 C3 #3 H31 37 37 5 0 121.193 0.622 0.027 0.010 0.250
H31 C3 #3 C4 5 37 37 0 121.193 0.622 0.006 0.002 0.279
C3 C4 #4 C5 37 37 37 0 120.631 0.654 0.027 -0.018 -0.411
C5 C4 #4 C3 37 37 37 0 120.631 0.654 0.030 -0.020 -0.411
C3 C4 #4 N2 37 37 45 0 119.705 7.368 0.027 0.147 0.300
N2 C4 #4 C3 45 37 37 0 119.705 7.368 0.039 0.215 0.300
C5 C4 #4 N2 37 37 45 0 119.660 7.323 0.030 0.163 0.300
N2 C4 #4 C5 45 37 37 0 119.660 7.323 0.039 0.214 0.300
C4 C5 #5 C6 37 37 37 0 119.811 -0.166 0.030 0.005 -0.411
C6 C5 #5 C4 37 37 37 0 119.811 -0.166 0.026 0.005 -0.411
C4 C5 #5 H51 37 37 5 0 121.228 0.657 0.030 0.012 0.250
H51 C5 #5 C4 5 37 37 0 121.228 0.657 0.006 0.003 0.279
C6 C5 #5 H51 37 37 5 0 118.961 -1.610 0.026 -0.027 0.250
H51 C5 #5 C6 5 37 37 0 118.961 -1.610 0.006 -0.007 0.279
C1 C6 #6 C5 37 37 37 0 120.391 0.414 0.029 -0.012 -0.411
C5 C6 #6 C1 37 37 37 0 120.391 0.414 0.026 -0.011 -0.411
C1 C6 #6 H61 37 37 5 0 120.138 -0.433 0.029 -0.008 0.250
H61 C6 #6 C1 5 37 37 0 120.138 -0.433 0.007 -0.002 0.279
C5 C6 #6 H61 37 37 5 0 119.468 -1.103 0.026 -0.018 0.250
H61 C6 #6 C5 5 37 37 0 119.468 -1.103 0.007 -0.005 0.279
C1 C7 #7 O1 37 3 6 2 111.264 8.383 0.017 0.064 0.175
O1 C7 #7 C1 6 3 37 2 111.264 8.383 -0.015 -0.108 0.350
C1 C7 #7 O2 37 3 7 2 125.639 5.671 0.017 0.002 0.007
O2 C7 #7 C1 7 3 37 2 125.639 5.671 -0.008 -0.077 0.707
O1 C7 #7 O2 6 3 7 0 122.869 -1.556 -0.015 0.028 0.494
O2 C7 #7 O1 7 3 6 0 122.869 -1.556 -0.008 0.017 0.578
C7 O1 #8 H1 3 6 24 0 105.105 -6.843 -0.015 0.054 0.215
H1 O1 #8 C7 24 6 3 0 105.105 -6.843 0.002 -0.002 0.064
C2 N1 #10 O3 37 45 32 0 116.877 -0.980 0.019 -0.014 0.300
O3 N1 #10 C2 32 45 37 0 116.877 -0.980 0.004 -0.003 0.300
C2 N1 #10 O4 37 45 32 0 117.001 -0.856 0.019 -0.012 0.300
O4 N1 #10 C2 32 45 37 0 117.001 -0.856 0.005 -0.003 0.300
O3 N1 #10 O4 32 45 32 0 126.029 -2.007 0.004 -0.007 0.300
O4 N1 #10 O3 32 45 32 0 126.029 -2.007 0.005 -0.007 0.300
C4 N2 #13 O5 37 45 32 0 117.456 -0.401 0.039 -0.012 0.300
O5 N2 #13 C4 32 45 37 0 117.456 -0.401 0.005 -0.001 0.300
C4 N2 #13 O6 37 45 32 0 117.627 -0.230 0.039 -0.007 0.300
O6 N2 #13 C4 32 45 37 0 117.627 -0.230 0.005 -0.001 0.300
O5 N2 #13 O6 32 45 32 0 124.917 -3.119 0.005 -0.012 0.300
O6 N2 #13 O5 32 45 32 0 124.917 -3.119 0.005 -0.012 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.3050
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 C7 #7 37 37 37 3 -0.861 0.000 0.027
C2 C1 C7 C6 #6 37 37 3 37 0.908 0.000 0.027
C6 C1 C7 C2 #2 37 37 3 37 -0.848 0.000 0.027
C1 C2 C3 N1 #10 37 37 37 45 -3.015 0.007 0.035
C1 C2 N1 C3 #3 37 37 45 37 2.986 0.007 0.035
C3 C2 N1 C1 #1 37 37 45 37 -2.897 0.006 0.035
C2 C3 C4 H31 #17 37 37 37 5 -0.663 0.000 0.015
C2 C3 H31 C4 #4 37 37 5 37 0.674 0.000 0.015
C4 C3 H31 C2 #2 37 37 5 37 -0.681 0.000 0.015
C3 C4 C5 N2 #13 37 37 37 45 -0.547 0.000 0.035
C3 C4 N2 C5 #5 37 37 45 37 0.542 0.000 0.035
C5 C4 N2 C3 #3 37 37 45 37 -0.541 0.000 0.035
C4 C5 C6 H51 #18 37 37 37 5 0.082 0.000 0.015
C4 C5 H51 C6 #6 37 37 5 37 -0.084 0.000 0.015
C6 C5 H51 C4 #4 37 37 5 37 0.082 0.000 0.015
C1 C6 C5 H61 #19 37 37 37 5 -0.558 0.000 0.015
C1 C6 H61 C5 #5 37 37 5 37 0.556 0.000 0.015
C5 C6 H61 C1 #1 37 37 5 37 -0.552 0.000 0.015
C1 C7 O1 O2 #9 37 3 6 7 4.375 0.053 0.127
C1 C7 O2 O1 #8 37 3 7 6 -5.018 0.070 0.127
O1 C7 O2 C1 #1 6 3 7 37 4.855 0.066 0.127
C2 N1 O3 O4 #12 37 45 32 32 -2.933 0.028 0.150
C2 N1 O4 O3 #11 37 45 32 32 2.936 0.028 0.150
O3 N1 O4 C2 #2 32 45 32 37 -3.235 0.034 0.150
C4 N2 O5 O6 #15 37 45 32 32 0.000 0.000 0.150
C4 N2 O6 O5 #14 37 45 32 32 0.000 0.000 0.150
O5 N2 O6 C4 #4 32 45 32 37 0.000 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3031
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.777 0.001 0.000 7.000 0.000
C1 C2 #2 C3 #3 H31 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000
C1 C2 #2 N1 #10 O3 37 37 45 32 0 127.677 1.128 0.000 1.800 0.000
C1 C2 #2 N1 #10 O4 37 37 45 32 0 -55.615 1.226 0.000 1.800 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.275 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H51 37 37 37 5 0 179.631 0.000 0.000 7.000 0.000
C1 C7 #7 O1 #8 H1 37 3 6 24 2 -179.362 0.000 0.000 3.892 -0.094
C2 C1 #1 C6 #6 C5 37 37 37 37 0 1.404 0.004 0.000 7.000 0.000
C2 C1 #1 C6 #6 H61 37 37 37 5 0 -179.241 0.001 0.000 7.000 0.000
C2 C1 #1 C7 #7 O1 37 37 3 6 1 -40.655 0.740 0.000 1.743 0.000
C2 C1 #1 C7 #7 O2 37 37 3 7 1 144.731 0.752 0.000 2.256 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.392 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 N2 37 37 37 45 0 179.763 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 -1.671 0.006 0.000 7.000 0.000
C3 C2 #2 C1 #1 C7 37 37 37 3 0 177.292 0.016 0.000 7.000 0.000
C3 C2 #2 N1 #10 O3 37 37 45 32 0 -55.692 1.228 0.000 1.800 0.000
C3 C2 #2 N1 #10 O4 37 37 45 32 0 121.016 1.322 0.000 1.800 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.639 0.001 0.000 7.000 0.000
C3 C4 #4 C5 #5 H51 37 37 37 5 0 179.458 0.001 0.000 7.000 0.000
C3 C4 #4 N2 #13 O5 37 37 45 32 0 -3.692 0.007 0.000 1.800 0.000
C3 C4 #4 N2 #13 O6 37 37 45 32 0 176.347 0.007 0.000 1.800 0.000
C4 C3 #3 C2 #2 N1 37 37 37 45 0 -175.820 0.037 0.000 7.000 0.000
C4 C5 #5 C6 #6 H61 37 37 37 5 0 -179.634 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H31 37 37 37 5 0 -178.832 0.003 0.000 7.000 0.000
C5 C4 #4 N2 #13 O5 37 37 45 32 0 175.685 0.010 0.000 1.800 0.000
C5 C4 #4 N2 #13 O6 37 37 45 32 0 -4.276 0.010 0.000 1.800 0.000
C5 C6 #6 C1 #1 C7 37 37 37 3 0 -177.627 0.012 0.000 7.000 0.000
C6 C1 #1 C2 #2 N1 37 37 37 45 0 174.822 0.057 0.000 7.000 0.000
C6 C1 #1 C7 #7 O1 37 37 3 6 1 138.324 0.771 0.000 1.743 0.000
C6 C1 #1 C7 #7 O2 37 37 3 7 1 -36.290 0.790 0.000 2.256 0.000
C6 C5 #5 C4 #4 N2 37 37 37 45 0 179.991 0.000 0.000 7.000 0.000
C7 C1 #1 C2 #2 N1 3 37 37 45 0 -6.215 0.082 0.000 7.000 0.000
C7 C1 #1 C6 #6 H61 3 37 37 5 0 1.728 0.006 0.000 7.000 0.000
O2 C7 #7 O1 #8 H1 7 3 6 24 0 -4.573 1.641 1.662 6.152 -0.058
N1 C2 #2 C3 #3 H31 45 37 37 5 0 3.413 0.025 0.000 7.000 0.000
N2 C4 #4 C3 #3 H31 45 37 37 5 0 0.538 0.001 0.000 7.000 0.000
N2 C4 #4 C5 #5 H51 45 37 37 5 0 0.087 0.000 0.000 7.000 0.000
H51 C5 #5 C6 #6 H61 5 37 37 5 0 0.272 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.8874
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
19.395 27.780 52.603 -24.823 -18.018 9.633
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.808 3.782 5.580 -1.798 0.999 4.193 0.068
C5 #5 C2 #2 2.788 4.056 5.937 -1.881 -1.751 4.193 0.068
C6 #6 C3 #3 2.813 3.712 5.487 -1.776 1.957 4.193 0.068
C7 #7 C3 #3 3.820 -0.050 0.161 -0.211 -6.119 4.095 0.067
C7 #7 C4 #4 4.280 -0.062 0.038 -0.100 6.464 4.095 0.067
C7 #7 C5 #5 3.755 -0.037 0.198 -0.235 -6.222 4.095 0.067
O1 #8 C2 #2 2.866 1.413 2.388 -0.975 -7.383 3.936 0.063
O1 #8 C3 #3 4.213 -0.054 0.026 -0.080 7.595 3.936 0.063
O1 #8 C6 #6 3.495 0.002 0.274 -0.272 6.849 3.936 0.063
O2 #9 C2 #2 3.600 -0.036 0.174 -0.211 -5.172 3.916 0.061
O2 #9 C5 #5 4.301 -0.048 0.018 -0.066 6.525 3.916 0.061
O2 #9 C6 #6 2.919 1.028 1.844 -0.816 7.173 3.916 0.061
N1 #10 C4 #4 3.722 -0.024 0.242 -0.266 7.965 4.115 0.069
N1 #10 C5 #5 4.235 -0.067 0.048 -0.115 -10.543 4.115 0.069
N1 #10 C6 #6 3.748 -0.032 0.223 -0.255 -8.921 4.115 0.069
N1 #10 C7 #7 2.963 1.302 2.286 -0.984 47.513 4.006 0.070
N1 #10 O1 #8 2.777 1.616 2.708 -1.093 -69.242 3.827 0.069
N1 #10 O2 #9 4.049 -0.059 0.030 -0.089 -41.885 3.805 0.067
O3 #11 C1 #1 3.421 0.054 0.384 -0.331 -3.216 3.955 0.064
O3 #11 C3 #3 2.879 1.457 2.459 -1.003 6.632 3.955 0.064
O3 #11 C4 #4 4.229 -0.056 0.027 -0.083 -5.368 3.955 0.064
O3 #11 C7 #7 3.900 -0.067 0.053 -0.120 -27.704 3.823 0.068
O3 #11 O1 #8 3.381 -0.063 0.162 -0.225 32.710 3.590 0.076
O4 #12 C1 #1 2.931 1.168 2.062 -0.894 -3.744 3.955 0.064
O4 #12 C3 #3 3.356 0.106 0.480 -0.375 5.703 3.955 0.064
O4 #12 C4 #4 4.538 -0.041 0.011 -0.052 -5.006 3.955 0.064
O4 #12 C6 #6 4.235 -0.056 0.027 -0.082 6.045 3.955 0.064
O4 #12 C7 #7 3.021 0.497 1.125 -0.628 -35.633 3.823 0.068
O4 #12 O1 #8 2.938 0.297 0.856 -0.560 37.564 3.590 0.076
O4 #12 O2 #9 3.859 -0.063 0.027 -0.089 25.182 3.559 0.076
N2 #13 C1 #1 4.278 -0.065 0.042 -0.107 5.999 4.115 0.069
N2 #13 C2 #2 3.760 -0.035 0.214 -0.249 7.885 4.115 0.069
N2 #13 C6 #6 3.769 -0.037 0.208 -0.246 -8.873 4.115 0.069
O5 #14 C2 #2 4.139 -0.060 0.036 -0.095 -5.482 3.955 0.064
O5 #14 C3 #3 2.738 2.562 3.944 -1.381 6.968 3.955 0.064
O5 #14 C5 #5 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064
O6 #15 C3 #3 3.583 -0.024 0.221 -0.245 5.347 3.955 0.064
O6 #15 C5 #5 2.742 2.519 3.886 -1.367 6.957 3.955 0.064
O6 #15 C6 #6 4.141 -0.060 0.036 -0.095 6.180 3.955 0.064
H1 #16 C1 #1 3.152 -0.021 0.082 -0.103 3.352 3.403 0.031
H1 #16 O2 #9 2.258 -0.012 0.051 -0.064 -30.754 2.443 0.019
H1 #16 N1 #10 3.602 -0.028 0.012 -0.040 41.235 3.321 0.034
H31 #17 C1 #1 3.429 -0.008 0.087 -0.095 0.926 3.793 0.025
H31 #17 C5 #5 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025
H31 #17 C6 #6 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H31 #17 N1 #10 2.646 0.696 1.153 -0.457 12.567 3.667 0.028
H31 #17 O3 #11 2.728 0.164 0.435 -0.271 -9.325 3.368 0.034
H31 #17 O4 #12 3.579 -0.031 0.016 -0.046 -7.137 3.368 0.034
H31 #17 N2 #13 2.715 0.510 0.898 -0.388 12.254 3.667 0.028
H31 #17 O5 #14 2.452 0.778 1.314 -0.536 -10.351 3.368 0.034
H51 #18 C1 #1 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025
H51 #18 C2 #2 3.878 -0.024 0.019 -0.043 1.687 3.793 0.025
H51 #18 C3 #3 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025
H51 #18 N2 #13 2.718 0.503 0.888 -0.385 12.241 3.667 0.028
H51 #18 O6 #15 2.459 0.754 1.282 -0.528 -10.325 3.368 0.034
H61 #19 C2 #2 3.406 -0.005 0.094 -0.099 1.438 3.793 0.025
H61 #19 C3 #3 3.904 -0.024 0.017 -0.041 -1.890 3.793 0.025
H61 #19 C4 #4 3.411 -0.006 0.092 -0.098 1.435 3.793 0.025
H61 #19 C7 #7 2.651 0.605 1.026 -0.422 8.767 3.633 0.027
H61 #19 O2 #9 2.681 0.145 0.414 -0.268 -10.398 3.280 0.036
H61 #19 H51 #18 2.465 0.063 0.208 -0.145 2.229 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,2'-BIPYRIDINIUM DICHLORIDE 981051406
New Structure Name/Conformational Index: BIPYCL01
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C1 #2 CB C2 #3 CB C3 #4 CB
C4 #5 CB C5 #6 CB N2 #7 NPD+ C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB
H1 #13 HPD+ H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HPD+ H7 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C1 #2 37 C2 #3 37 C3 #4 37
C4 #5 37 C5 #6 37 N2 #7 58 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37
H1 #13 36 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 36 H7 #19 5 H8 #20 5
H9 #21 5 H10 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 N2 #7 1.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C1 #2 0.361 C2 #3 -0.150 C3 #4 -0.150
C4 #5 -0.150 C5 #6 0.211 N2 #7 -0.179 C6 #8 0.361
C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 0.211
H1 #13 0.457 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H6 #18 0.457 H7 #19 0.150 H8 #20 0.150
H9 #21 0.150 H10 #22 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 148.41424
Bond Stretching 3.00063
Angle Bending 2.45222
Out-of-Plane Bending 0.00900
Stretch-Bend 0.74523
Bond Torsion
Rotatable Bonds 3.57444
Ring Bonds 0.08913
Total Torsion 3.66357
Nonbonded
vdW Repulsion 46.92014
vdW Attraction -21.31228
Net vdW 25.60786
Electrostatic 112.93574
RMS gradient = 3.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 58 37 0 1.356 1.326 0.030 0.447 7.432
N1 #1 C5 #6 58 37 0 1.348 1.326 0.022 0.240 7.432
N1 #1 H1 #13 58 36 0 1.023 1.019 0.004 0.009 6.610
C1 #2 C2 #3 37 37 0 1.402 1.374 0.028 0.300 5.573
C1 #2 C6 #8 37 37 1 1.467 1.436 0.031 0.331 5.178
C2 #3 C3 #4 37 37 0 1.393 1.374 0.019 0.138 5.573
C2 #3 H2 #14 37 5 0 1.089 1.084 0.005 0.011 5.306
C3 #4 C4 #5 37 37 0 1.389 1.374 0.015 0.088 5.573
C3 #4 H3 #15 37 5 0 1.092 1.084 0.008 0.024 5.306
C4 #5 C5 #6 37 37 0 1.386 1.374 0.012 0.059 5.573
C4 #5 H4 #16 37 5 0 1.090 1.084 0.006 0.014 5.306
C5 #6 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
N2 #7 C6 #8 58 37 0 1.356 1.326 0.030 0.449 7.432
N2 #7 C10 #12 58 37 0 1.348 1.326 0.022 0.239 7.432
N2 #7 H6 #18 58 36 0 1.023 1.019 0.004 0.009 6.610
C6 #8 C7 #9 37 37 0 1.402 1.374 0.028 0.299 5.573
C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.138 5.573
C7 #9 H7 #19 37 5 0 1.089 1.084 0.005 0.011 5.306
C8 #10 C9 #11 37 37 0 1.389 1.374 0.015 0.088 5.573
C8 #10 H8 #20 37 5 0 1.092 1.084 0.008 0.024 5.306
C9 #11 C10 #12 37 37 0 1.386 1.374 0.012 0.060 5.573
C9 #11 H9 #21 37 5 0 1.090 1.084 0.006 0.014 5.306
C10 #12 H10 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
TOTAL BOND STRAIN ENERGY = 3.0006
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C5 37 58 37 0 122.678 122.710 -0.032 0.000 0.996
C1 N1 #1 H1 37 58 36 0 121.020 118.713 2.307 0.075 0.650
C5 N1 #1 H1 37 58 36 0 116.300 118.713 -2.413 0.084 0.650
N1 C1 #2 C2 58 37 37 0 118.581 120.052 -1.471 0.049 1.014
N1 C1 #2 C6 58 37 37 1 116.964 112.251 4.713 0.531 1.127
C2 C1 #2 C6 37 37 37 1 124.455 122.227 2.228 0.093 0.864
C1 C2 #3 C3 37 37 37 0 119.682 119.977 -0.295 0.001 0.669
C1 C2 #3 H2 37 37 5 0 122.099 120.571 1.528 0.028 0.563
C3 C2 #3 H2 37 37 5 0 118.186 120.571 -2.385 0.071 0.563
C2 C3 #4 C4 37 37 37 0 119.742 119.977 -0.235 0.001 0.669
C2 C3 #4 H3 37 37 5 0 120.523 120.571 -0.048 0.000 0.563
C4 C3 #4 H3 37 37 5 0 119.730 120.571 -0.841 0.009 0.563
C3 C4 #5 C5 37 37 37 0 119.176 119.977 -0.801 0.009 0.669
C3 C4 #5 H4 37 37 5 0 120.329 120.571 -0.242 0.001 0.563
C5 C4 #5 H4 37 37 5 0 120.494 120.571 -0.077 0.000 0.563
N1 C5 #6 C4 58 37 37 0 120.140 120.052 0.088 0.000 1.014
N1 C5 #6 H5 58 37 5 0 117.147 113.316 3.831 0.219 0.699
C4 C5 #6 H5 37 37 5 0 122.713 120.571 2.142 0.056 0.563
C6 N2 #7 C10 37 58 37 0 122.675 122.710 -0.035 0.000 0.996
C6 N2 #7 H6 37 58 36 0 121.020 118.713 2.307 0.075 0.650
C10 N2 #7 H6 37 58 36 0 116.303 118.713 -2.410 0.084 0.650
C1 C6 #8 N2 37 37 58 1 116.964 112.251 4.713 0.531 1.127
C1 C6 #8 C7 37 37 37 1 124.453 122.227 2.226 0.092 0.864
N2 C6 #8 C7 58 37 37 0 118.583 120.052 -1.469 0.048 1.014
C6 C7 #9 C8 37 37 37 0 119.680 119.977 -0.297 0.001 0.669
C6 C7 #9 H7 37 37 5 0 122.097 120.571 1.526 0.028 0.563
C8 C7 #9 H7 37 37 5 0 118.189 120.571 -2.382 0.071 0.563
C7 C8 #10 C9 37 37 37 0 119.745 119.977 -0.232 0.001 0.669
C7 C8 #10 H8 37 37 5 0 120.522 120.571 -0.049 0.000 0.563
C9 C8 #10 H8 37 37 5 0 119.728 120.571 -0.843 0.009 0.563
C8 C9 #11 C10 37 37 37 0 119.173 119.977 -0.804 0.010 0.669
C8 C9 #11 H9 37 37 5 0 120.333 120.571 -0.238 0.001 0.563
C10 C9 #11 H9 37 37 5 0 120.493 120.571 -0.078 0.000 0.563
N2 C10 #12 C9 58 37 37 0 120.143 120.052 0.091 0.000 1.014
N2 C10 #12 H10 58 37 5 0 117.142 113.316 3.826 0.218 0.699
C9 C10 #12 H10 37 37 5 0 122.715 120.571 2.144 0.056 0.563
TOTAL ANGLE STRAIN ENERGY = 2.4522
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C5 37 58 37 0 122.678 -0.032 0.030 -0.001 0.300
C5 N1 #1 C1 37 58 37 0 122.678 -0.032 0.022 -0.001 0.300
C1 N1 #1 H1 37 58 36 0 121.020 2.307 0.030 0.052 0.300
H1 N1 #1 C1 36 58 37 0 121.020 2.307 0.004 0.003 0.100
C5 N1 #1 H1 37 58 36 0 116.300 -2.413 0.022 -0.039 0.300
H1 N1 #1 C5 36 58 37 0 116.300 -2.413 0.004 -0.003 0.100
N1 C1 #2 C2 58 37 37 0 118.581 -1.471 0.030 -0.033 0.300
C2 C1 #2 N1 37 37 58 0 118.581 -1.471 0.028 -0.031 0.300
N1 C1 #2 C6 58 37 37 1 116.964 4.713 0.030 0.106 0.300
C6 C1 #2 N1 37 37 58 1 116.964 4.713 0.031 0.109 0.300
C2 C1 #2 C6 37 37 37 1 124.455 2.228 0.028 0.047 0.300
C6 C1 #2 C2 37 37 37 1 124.455 2.228 0.031 0.052 0.300
C1 C2 #3 C3 37 37 37 0 119.682 -0.295 0.028 0.009 -0.411
C3 C2 #3 C1 37 37 37 0 119.682 -0.295 0.019 0.006 -0.411
C1 C2 #3 H2 37 37 5 0 122.099 1.528 0.028 0.027 0.250
H2 C2 #3 C1 5 37 37 0 122.099 1.528 0.005 0.006 0.279
C3 C2 #3 H2 37 37 5 0 118.186 -2.385 0.019 -0.028 0.250
H2 C2 #3 C3 5 37 37 0 118.186 -2.385 0.005 -0.009 0.279
C2 C3 #4 C4 37 37 37 0 119.742 -0.235 0.019 0.005 -0.411
C4 C3 #4 C2 37 37 37 0 119.742 -0.235 0.015 0.004 -0.411
C2 C3 #4 H3 37 37 5 0 120.523 -0.048 0.019 -0.001 0.250
H3 C3 #4 C2 5 37 37 0 120.523 -0.048 0.008 0.000 0.279
C4 C3 #4 H3 37 37 5 0 119.730 -0.841 0.015 -0.008 0.250
H3 C3 #4 C4 5 37 37 0 119.730 -0.841 0.008 -0.005 0.279
C3 C4 #5 C5 37 37 37 0 119.176 -0.801 0.015 0.012 -0.411
C5 C4 #5 C3 37 37 37 0 119.176 -0.801 0.012 0.010 -0.411
C3 C4 #5 H4 37 37 5 0 120.329 -0.242 0.015 -0.002 0.250
H4 C4 #5 C3 5 37 37 0 120.329 -0.242 0.006 -0.001 0.279
C5 C4 #5 H4 37 37 5 0 120.494 -0.077 0.012 -0.001 0.250
H4 C4 #5 C5 5 37 37 0 120.494 -0.077 0.006 0.000 0.279
N1 C5 #6 C4 58 37 37 0 120.140 0.088 0.022 0.001 0.300
C4 C5 #6 N1 37 37 58 0 120.140 0.088 0.012 0.001 0.300
N1 C5 #6 H5 58 37 5 0 117.147 3.831 0.022 0.062 0.300
H5 C5 #6 N1 5 37 58 0 117.147 3.831 0.003 0.003 0.100
C4 C5 #6 H5 37 37 5 0 122.713 2.142 0.012 0.017 0.250
H5 C5 #6 C4 5 37 37 0 122.713 2.142 0.003 0.005 0.279
C6 N2 #7 C10 37 58 37 0 122.675 -0.035 0.030 -0.001 0.300
C10 N2 #7 C6 37 58 37 0 122.675 -0.035 0.022 -0.001 0.300
C6 N2 #7 H6 37 58 36 0 121.020 2.307 0.030 0.052 0.300
H6 N2 #7 C6 36 58 37 0 121.020 2.307 0.004 0.003 0.100
C10 N2 #7 H6 37 58 36 0 116.303 -2.410 0.022 -0.039 0.300
H6 N2 #7 C10 36 58 37 0 116.303 -2.410 0.004 -0.003 0.100
C1 C6 #8 N2 37 37 58 1 116.964 4.713 0.031 0.109 0.300
N2 C6 #8 C1 58 37 37 1 116.964 4.713 0.030 0.106 0.300
C1 C6 #8 C7 37 37 37 1 124.453 2.226 0.031 0.052 0.300
C7 C6 #8 C1 37 37 37 1 124.453 2.226 0.028 0.047 0.300
N2 C6 #8 C7 58 37 37 0 118.583 -1.469 0.030 -0.033 0.300
C7 C6 #8 N2 37 37 58 0 118.583 -1.469 0.028 -0.031 0.300
C6 C7 #9 C8 37 37 37 0 119.680 -0.297 0.028 0.009 -0.411
C8 C7 #9 C6 37 37 37 0 119.680 -0.297 0.019 0.006 -0.411
C6 C7 #9 H7 37 37 5 0 122.097 1.526 0.028 0.027 0.250
H7 C7 #9 C6 5 37 37 0 122.097 1.526 0.005 0.006 0.279
C8 C7 #9 H7 37 37 5 0 118.189 -2.382 0.019 -0.028 0.250
H7 C7 #9 C8 5 37 37 0 118.189 -2.382 0.005 -0.009 0.279
C7 C8 #10 C9 37 37 37 0 119.745 -0.232 0.019 0.005 -0.411
C9 C8 #10 C7 37 37 37 0 119.745 -0.232 0.015 0.004 -0.411
C7 C8 #10 H8 37 37 5 0 120.522 -0.049 0.019 -0.001 0.250
H8 C8 #10 C7 5 37 37 0 120.522 -0.049 0.008 0.000 0.279
C9 C8 #10 H8 37 37 5 0 119.728 -0.843 0.015 -0.008 0.250
H8 C8 #10 C9 5 37 37 0 119.728 -0.843 0.008 -0.005 0.279
C8 C9 #11 C10 37 37 37 0 119.173 -0.804 0.015 0.012 -0.411
C10 C9 #11 C8 37 37 37 0 119.173 -0.804 0.012 0.010 -0.411
C8 C9 #11 H9 37 37 5 0 120.333 -0.238 0.015 -0.002 0.250
H9 C9 #11 C8 5 37 37 0 120.333 -0.238 0.006 -0.001 0.279
C10 C9 #11 H9 37 37 5 0 120.493 -0.078 0.012 -0.001 0.250
H9 C9 #11 C10 5 37 37 0 120.493 -0.078 0.006 0.000 0.279
N2 C10 #12 C9 58 37 37 0 120.143 0.091 0.022 0.001 0.300
C9 C10 #12 N2 37 37 58 0 120.143 0.091 0.012 0.001 0.300
N2 C10 #12 H10 58 37 5 0 117.142 3.826 0.022 0.062 0.300
H10 C10 #12 N2 5 37 58 0 117.142 3.826 0.003 0.003 0.100
C9 C10 #12 H10 37 37 5 0 122.715 2.144 0.012 0.017 0.250
H10 C10 #12 C9 5 37 37 0 122.715 2.144 0.003 0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7452
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C5 H1 #13 37 58 37 36 0.478 0.000 0.025
C1 N1 H1 C5 #6 37 58 36 37 -0.469 0.000 0.025
C5 N1 H1 C1 #2 37 58 36 37 0.449 0.000 0.025
N1 C1 C2 C6 #8 58 37 37 37 0.260 0.000 0.035
N1 C1 C6 C2 #3 58 37 37 37 -0.256 0.000 0.035
C2 C1 C6 N1 #1 37 37 37 58 0.277 0.000 0.035
C1 C2 C3 H2 #14 37 37 37 5 1.829 0.001 0.015
C1 C2 H2 C3 #4 37 37 5 37 -1.875 0.001 0.015
C3 C2 H2 C1 #2 37 37 5 37 1.802 0.001 0.015
C2 C3 C4 H3 #15 37 37 37 5 0.686 0.000 0.015
C2 C3 H3 C4 #5 37 37 5 37 -0.691 0.000 0.015
C4 C3 H3 C2 #3 37 37 5 37 0.686 0.000 0.015
C3 C4 C5 H4 #16 37 37 37 5 0.422 0.000 0.015
C3 C4 H4 C5 #6 37 37 5 37 -0.427 0.000 0.015
C5 C4 H4 C3 #4 37 37 5 37 0.428 0.000 0.015
N1 C5 C4 H5 #17 58 37 37 5 0.000 0.000 0.035
N1 C5 H5 C4 #5 58 37 5 37 0.000 0.000 0.035
C4 C5 H5 N1 #1 37 37 5 58 0.000 0.000 0.035
C6 N2 C10 H6 #18 37 58 37 36 0.493 0.000 0.025
C6 N2 H6 C10 #12 37 58 36 37 -0.484 0.000 0.025
C10 N2 H6 C6 #8 37 58 36 37 0.463 0.000 0.025
C1 C6 N2 C7 #9 37 37 58 37 0.265 0.000 0.035
C1 C6 C7 N2 #7 37 37 37 58 -0.287 0.000 0.035
N2 C6 C7 C1 #2 58 37 37 37 0.269 0.000 0.035
C6 C7 C8 H7 #19 37 37 37 5 1.820 0.001 0.015
C6 C7 H7 C8 #10 37 37 5 37 -1.866 0.001 0.015
C8 C7 H7 C6 #8 37 37 5 37 1.794 0.001 0.015
C7 C8 C9 H8 #20 37 37 37 5 0.689 0.000 0.015
C7 C8 H8 C9 #11 37 37 5 37 -0.695 0.000 0.015
C9 C8 H8 C7 #9 37 37 5 37 0.689 0.000 0.015
C8 C9 C10 H9 #21 37 37 37 5 0.429 0.000 0.015
C8 C9 H9 C10 #12 37 37 5 37 -0.434 0.000 0.015
C10 C9 H9 C8 #10 37 37 5 37 0.434 0.000 0.015
N2 C10 C9 H10 #22 58 37 37 5 0.000 0.000 0.035
N2 C10 H10 C9 #11 58 37 5 37 0.000 0.000 0.035
C9 C10 H10 N2 #7 37 37 5 58 0.000 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0090
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #2 C2 #3 C3 58 37 37 37 0 0.328 0.000 0.000 7.000 0.000
N1 C1 #2 C2 #3 H2 58 37 37 5 0 -177.513 0.013 0.000 7.000 0.000
N1 C1 #2 C6 #8 N2 58 37 37 58 1 -138.370 0.883 0.000 2.000 0.000
N1 C1 #2 C6 #8 C7 58 37 37 37 1 41.952 0.894 0.000 2.000 0.000
N1 C5 #6 C4 #5 C3 58 37 37 37 0 0.293 0.000 0.000 7.000 0.000
N1 C5 #6 C4 #5 H4 58 37 37 5 0 179.803 0.000 0.000 7.000 0.000
C1 N1 #1 C5 #6 C4 37 58 37 37 0 -0.086 0.000 0.000 6.000 0.000
C1 N1 #1 C5 #6 H5 37 58 37 5 0 179.971 0.000 0.000 6.000 0.000
C1 C2 #3 C3 #4 C4 37 37 37 37 0 -0.126 0.000 0.000 7.000 0.000
C1 C2 #3 C3 #4 H3 37 37 37 5 0 -179.330 0.001 0.000 7.000 0.000
C1 C6 #8 N2 #7 C10 37 37 58 37 0 -179.941 0.000 0.000 6.000 0.000
C1 C6 #8 N2 #7 H6 37 37 58 36 0 0.634 0.001 0.000 6.000 0.000
C1 C6 #8 C7 #9 C8 37 37 37 37 0 -179.986 0.000 0.000 7.000 0.000
C1 C6 #8 C7 #9 H7 37 37 37 5 0 2.162 0.010 0.000 7.000 0.000
C2 C1 #2 N1 #1 C5 37 37 58 37 0 -0.226 0.000 0.000 6.000 0.000
C2 C1 #2 N1 #1 H1 37 37 58 36 0 -179.668 0.000 0.000 6.000 0.000
C2 C1 #2 C6 #8 N2 37 37 37 58 1 41.941 0.893 0.000 2.000 0.000
C2 C1 #2 C6 #8 C7 37 37 37 37 1 -137.738 0.905 0.000 2.000 0.000
C2 C3 #4 C4 #5 C5 37 37 37 37 0 -0.183 0.000 0.000 7.000 0.000
C2 C3 #4 C4 #5 H4 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000
C3 C2 #3 C1 #2 C6 37 37 37 37 0 -179.987 0.000 0.000 7.000 0.000
C3 C4 #5 C5 #6 H5 37 37 37 5 0 -179.768 0.000 0.000 7.000 0.000
C4 C3 #4 C2 #3 H2 37 37 37 5 0 177.800 0.010 0.000 7.000 0.000
C4 C5 #6 N1 #1 H1 37 37 58 36 0 179.381 0.001 0.000 6.000 0.000
C5 N1 #1 C1 #2 C6 37 58 37 37 0 -179.934 0.000 0.000 6.000 0.000
C5 C4 #5 C3 #4 H3 37 37 37 5 0 179.027 0.002 0.000 7.000 0.000
N2 C6 #8 C7 #9 C8 58 37 37 37 0 0.341 0.000 0.000 7.000 0.000
N2 C6 #8 C7 #9 H7 58 37 37 5 0 -177.511 0.013 0.000 7.000 0.000
N2 C10 #12 C9 #11 C8 58 37 37 37 0 0.286 0.000 0.000 7.000 0.000
N2 C10 #12 C9 #11 H9 58 37 37 5 0 179.789 0.000 0.000 7.000 0.000
C6 C1 #2 N1 #1 H1 37 37 58 36 0 0.624 0.001 0.000 6.000 0.000
C6 C1 #2 C2 #3 H2 37 37 37 5 0 2.172 0.010 0.000 7.000 0.000
C6 N2 #7 C10 #12 C9 37 58 37 37 0 -0.072 0.000 0.000 6.000 0.000
C6 N2 #7 C10 #12 H10 37 58 37 5 0 179.972 0.000 0.000 6.000 0.000
C6 C7 #9 C8 #10 C9 37 37 37 37 0 -0.131 0.000 0.000 7.000 0.000
C6 C7 #9 C8 #10 H8 37 37 37 5 0 -179.331 0.001 0.000 7.000 0.000
C7 C6 #8 N2 #7 C10 37 37 58 37 0 -0.243 0.000 0.000 6.000 0.000
C7 C6 #8 N2 #7 H6 37 37 58 36 0 -179.668 0.000 0.000 6.000 0.000
C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.181 0.000 0.000 7.000 0.000
C7 C8 #10 C9 #11 H9 37 37 37 5 0 -179.684 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 H10 37 37 37 5 0 -179.760 0.000 0.000 7.000 0.000
C9 C8 #10 C7 #9 H7 37 37 37 5 0 177.804 0.010 0.000 7.000 0.000
C9 C10 #12 N2 #7 H6 37 37 58 36 0 179.378 0.001 0.000 6.000 0.000
C10 C9 #11 C8 #10 H8 37 37 37 5 0 179.025 0.002 0.000 7.000 0.000
H1 N1 #1 C5 #6 H5 36 58 37 5 0 -0.562 0.001 0.000 6.000 0.000
H2 C2 #3 C3 #4 H3 5 37 37 5 0 -1.404 0.004 0.000 7.000 0.000
H3 C3 #4 C4 #5 H4 5 37 37 5 0 -0.484 0.000 0.000 7.000 0.000
H4 C4 #5 C5 #6 H5 5 37 37 5 0 -0.258 0.000 0.000 7.000 0.000
H6 N2 #7 C10 #12 H10 36 58 37 5 0 -0.578 0.001 0.000 6.000 0.000
H7 C7 #9 C8 #10 H8 5 37 37 5 0 -1.395 0.004 0.000 7.000 0.000
H8 C8 #10 C9 #11 H9 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000
H9 C9 #11 C10 #12 H10 5 37 37 5 0 -0.258 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.6636
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
142.118 25.608 46.920 -21.312 112.936 3.574
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 N1 #1 2.741 2.671 4.087 -1.416 2.396 3.975 0.064
C4 #5 C1 #2 2.776 4.221 6.152 -1.931 -4.772 4.193 0.068
C5 #6 C2 #3 2.756 4.528 6.552 -2.024 -2.809 4.193 0.068
N2 #7 N1 #1 3.518 -0.066 0.127 -0.193 2.237 3.679 0.072
N2 #7 C2 #3 2.997 0.933 1.733 -0.800 2.195 3.975 0.064
N2 #7 C3 #4 4.341 -0.052 0.020 -0.072 2.031 3.975 0.064
C6 #8 C3 #4 3.793 -0.024 0.237 -0.261 -3.509 4.193 0.068
C6 #8 C4 #5 4.240 -0.067 0.059 -0.126 -4.191 4.193 0.068
C6 #8 C5 #6 3.676 0.026 0.345 -0.319 5.091 4.193 0.068
C7 #9 N1 #1 2.997 0.933 1.733 -0.800 2.195 3.975 0.064
C7 #9 C2 #3 3.738 -0.004 0.283 -0.287 1.479 4.193 0.068
C7 #9 C5 #6 4.313 -0.066 0.047 -0.113 -2.409 4.193 0.068
C8 #10 N1 #1 4.341 -0.052 0.020 -0.072 2.031 3.975 0.064
C8 #10 C1 #2 3.793 -0.024 0.237 -0.261 -3.509 4.193 0.068
C8 #10 N2 #7 2.741 2.671 4.087 -1.416 2.396 3.975 0.064
C9 #11 C1 #2 4.240 -0.067 0.059 -0.126 -4.191 4.193 0.068
C9 #11 C6 #8 2.776 4.221 6.152 -1.931 -4.772 4.193 0.068
C10 #12 C1 #2 3.676 0.026 0.345 -0.319 5.091 4.193 0.068
C10 #12 C2 #3 4.313 -0.066 0.047 -0.113 -2.409 4.193 0.068
C10 #12 C7 #9 2.756 4.528 6.552 -2.024 -2.809 4.193 0.068
H1 #13 C2 #3 3.312 -0.031 0.044 -0.075 -5.078 3.403 0.031
H1 #13 C4 #5 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H1 #13 C6 #8 2.584 0.413 0.785 -0.372 15.597 3.403 0.031
H1 #13 C7 #9 2.744 0.162 0.415 -0.253 -8.147 3.403 0.031
H2 #14 N1 #1 3.373 -0.033 0.038 -0.070 -1.953 3.409 0.033
H2 #14 C4 #5 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H2 #14 C5 #6 3.845 -0.024 0.021 -0.045 2.699 3.793 0.025
H2 #14 N2 #7 2.872 0.066 0.265 -0.200 -3.051 3.409 0.033
H2 #14 C6 #8 2.826 0.418 0.748 -0.330 4.690 3.793 0.025
H2 #14 C7 #9 4.060 -0.021 0.010 -0.031 -1.818 3.793 0.025
H2 #14 C10 #12 4.064 -0.021 0.010 -0.031 2.555 3.793 0.025
H3 #15 C1 #2 3.412 -0.006 0.092 -0.098 3.896 3.793 0.025
H3 #15 C5 #6 3.384 -0.002 0.101 -0.103 2.295 3.793 0.025
H3 #15 H2 #14 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H4 #16 N1 #1 3.358 -0.033 0.040 -0.072 -1.962 3.409 0.033
H4 #16 C1 #2 3.866 -0.024 0.019 -0.043 4.591 3.793 0.025
H4 #16 C2 #3 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H4 #16 H3 #15 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H5 #17 C1 #2 3.329 0.009 0.124 -0.115 3.992 3.793 0.025
H5 #17 C2 #3 3.842 -0.024 0.021 -0.045 -1.920 3.793 0.025
H5 #17 C3 #4 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H5 #17 H1 #13 2.298 0.074 0.223 -0.150 7.272 2.792 0.021
H5 #17 H4 #16 2.527 0.033 0.156 -0.123 2.174 2.970 0.022
H6 #18 C1 #2 2.584 0.413 0.785 -0.372 15.597 3.403 0.031
H6 #18 C2 #3 2.744 0.162 0.415 -0.253 -8.147 3.403 0.031
H6 #18 C7 #9 3.312 -0.031 0.044 -0.075 -5.078 3.403 0.031
H6 #18 C9 #11 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H6 #18 H2 #14 2.456 0.006 0.103 -0.097 9.083 2.792 0.021
H7 #19 N1 #1 2.872 0.066 0.265 -0.200 -3.051 3.409 0.033
H7 #19 C1 #2 2.826 0.418 0.748 -0.331 4.690 3.793 0.025
H7 #19 C2 #3 4.060 -0.021 0.010 -0.031 -1.818 3.793 0.025
H7 #19 C5 #6 4.063 -0.021 0.010 -0.031 2.555 3.793 0.025
H7 #19 N2 #7 3.373 -0.033 0.037 -0.070 -1.953 3.409 0.033
H7 #19 C9 #11 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H7 #19 C10 #12 3.845 -0.024 0.021 -0.045 2.699 3.793 0.025
H7 #19 H1 #13 2.456 0.006 0.103 -0.097 9.083 2.792 0.021
H8 #20 C6 #8 3.412 -0.006 0.092 -0.098 3.896 3.793 0.025
H8 #20 C10 #12 3.384 -0.002 0.101 -0.103 2.295 3.793 0.025
H8 #20 H7 #19 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H9 #21 N2 #7 3.358 -0.033 0.040 -0.072 -1.962 3.409 0.033
H9 #21 C6 #8 3.866 -0.024 0.019 -0.043 4.592 3.793 0.025
H9 #21 C7 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H9 #21 H8 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H10 #22 C6 #8 3.329 0.009 0.124 -0.115 3.992 3.793 0.025
H10 #22 C7 #9 3.842 -0.024 0.021 -0.045 -1.920 3.793 0.025
H10 #22 C8 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H10 #22 H6 #18 2.298 0.074 0.224 -0.150 7.272 2.792 0.021
H10 #22 H9 #21 2.527 0.033 0.156 -0.123 2.174 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE 981051406
New Structure Name/Conformational Index: BITNAT10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 9
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 1 2
EXOCYCLIC MULT BOND 6 5
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 10
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C5A C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 C5B N1 #7 N5B C7 #8 C5A
S1 #9 STHI N2 #10 NPYL C8 #11 C5A C9 #12 C5B
C10 #13 C5B N3 #14 N5A C11 #15 CR C12 #16 CR
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 63 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 64 N1 #7 66 C7 #8 63
S1 #9 44 N2 #10 39 C8 #11 63 C9 #12 64
C10 #13 64 N3 #14 65 C11 #15 1 C12 #16 1
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 C7 #8 0.000
S1 #9 0.000 N2 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 N3 #14 0.000 C11 #15 0.000 C12 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.040 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.150 C6 #6 0.227 N1 #7 -0.565 C7 #8 0.302
S1 #9 -0.080 N2 #10 0.646 C8 #11 -0.332 C9 #12 -0.150
C10 #13 0.108 N3 #14 -0.707 C11 #15 0.181 C12 #16 0.180
H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150
H5 #21 0.150 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.11955
Bond Stretching 3.00418
Angle Bending 5.17011
Out-of-Plane Bending 0.00000
Stretch-Bend -0.56407
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 43.09663
vdW Attraction -24.03284
Net vdW 19.06380
Electrostatic 38.44553
RMS gradient = 2.88E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 63 37 0 1.405 1.372 0.033 0.439 6.095
C1 #1 C6 #6 63 64 0 1.397 1.377 0.020 0.206 7.118
C1 #1 S1 #9 63 44 0 1.722 1.717 0.005 0.008 3.589
C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.226 5.573
C2 #2 H1 #17 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #3 C4 #4 37 37 0 1.391 1.374 0.017 0.117 5.573
C3 #3 H2 #18 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.236 5.573
C4 #4 H3 #19 37 5 0 1.088 1.084 0.004 0.005 5.306
C5 #5 C6 #6 37 64 0 1.410 1.379 0.031 0.394 6.161
C5 #5 H4 #20 37 5 0 1.085 1.084 0.001 0.001 5.306
C6 #6 N1 #7 64 66 0 1.385 1.369 0.016 0.084 4.456
N1 #7 C7 #8 66 63 0 1.317 1.313 0.004 0.009 8.326
C7 #8 S1 #9 63 44 0 1.706 1.717 -0.011 0.034 3.589
C7 #8 N2 #10 63 39 1 1.406 1.369 0.037 0.564 6.137
N2 #10 C8 #11 39 63 0 1.390 1.364 0.026 0.284 6.301
N2 #10 N3 #14 39 65 0 1.364 1.339 0.025 0.228 5.513
C8 #11 C9 #12 63 64 0 1.378 1.377 0.001 0.001 7.118
C8 #11 C12 #16 63 1 0 1.484 1.471 0.013 0.055 4.481
C9 #12 C10 #13 64 64 0 1.407 1.418 -0.011 0.042 4.313
C9 #12 H5 #21 64 5 0 1.081 1.080 0.001 0.001 5.506
C10 #13 N3 #14 64 65 0 1.335 1.335 0.000 0.000 8.258
C10 #13 C11 #15 64 1 0 1.483 1.469 0.014 0.058 4.518
C11 #15 H6 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #15 H7 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #15 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #16 H9 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #16 H10 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C12 #16 H11 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.0042
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 63 64 0 121.906 122.881 -0.975 0.014 0.679
C2 C1 #1 S1 37 63 44 0 129.140 133.930 -4.790 0.397 0.764
C6 C1 #1 S1 64 63 44 0 108.954 108.480 0.474 0.004 0.853
C1 C2 #2 C3 63 37 37 0 118.244 111.243 7.001 0.488 0.478
C1 C2 #2 H1 63 37 5 0 120.942 121.238 -0.296 0.001 0.702
C3 C2 #2 H1 37 37 5 0 120.814 120.571 0.243 0.001 0.563
C2 C3 #3 C4 37 37 37 0 120.861 119.977 0.884 0.011 0.669
C2 C3 #3 H2 37 37 5 0 119.450 120.571 -1.121 0.016 0.563
C4 C3 #3 H2 37 37 5 0 119.689 120.571 -0.882 0.010 0.563
C3 C4 #4 C5 37 37 37 0 120.439 119.977 0.462 0.003 0.669
C3 C4 #4 H3 37 37 5 0 119.953 120.571 -0.618 0.005 0.563
C5 C4 #4 H3 37 37 5 0 119.609 120.571 -0.962 0.012 0.563
C4 C5 #5 C6 37 37 64 0 119.844 112.567 7.277 0.466 0.423
C4 C5 #5 H4 37 37 5 0 120.617 120.571 0.046 0.000 0.563
C6 C5 #5 H4 64 37 5 0 119.539 121.446 -1.907 0.042 0.523
C1 C6 #6 C5 63 64 37 0 118.707 117.966 0.741 0.011 0.906
C1 C6 #6 N1 63 64 66 0 115.434 111.621 3.813 0.322 1.038
C5 C6 #6 N1 37 64 66 0 125.859 130.337 -4.478 0.383 0.845
C6 N1 #7 C7 64 66 63 0 109.230 103.779 5.451 0.756 1.206
N1 C7 #8 S1 66 63 44 0 116.603 114.516 2.087 0.080 0.854
N1 C7 #8 N2 66 63 39 1 123.437 120.834 2.603 0.160 1.095
S1 C7 #8 N2 44 63 39 1 119.960 114.126 5.834 0.819 1.144
C1 S1 #9 C7 63 44 63 0 89.779 88.495 1.284 0.070 1.962
C7 N2 #10 C8 63 39 63 1 129.167 128.078 1.089 0.023 0.887
C7 N2 #10 N3 63 39 65 1 119.799 117.990 1.809 0.081 1.146
C8 N2 #10 N3 63 39 65 0 111.034 112.087 -1.053 0.031 1.284
N2 C8 #11 C9 39 63 64 0 106.480 107.255 -0.775 0.011 0.813
N2 C8 #11 C12 39 63 1 0 123.746 121.832 1.914 0.074 0.935
C9 C8 #11 C12 64 63 1 0 129.774 131.378 -1.604 0.042 0.737
C8 C9 #12 C10 63 64 64 0 105.368 108.239 -2.871 0.160 0.866
C8 C9 #12 H5 63 64 5 0 126.779 126.170 0.609 0.004 0.501
C10 C9 #12 H5 64 64 5 0 127.852 127.405 0.447 0.002 0.546
C9 C10 #13 N3 64 64 65 0 111.803 113.570 -1.767 0.063 0.916
C9 C10 #13 C11 64 64 1 0 128.090 128.061 0.029 0.000 0.766
N3 C10 #13 C11 65 64 1 0 120.107 120.640 -0.533 0.006 0.963
N2 N3 #14 C10 39 65 64 0 105.314 101.550 3.764 0.526 1.738
C10 C11 #15 H6 64 1 5 0 110.535 110.457 0.078 0.000 0.622
C10 C11 #15 H7 64 1 5 0 110.540 110.457 0.083 0.000 0.622
C10 C11 #15 H8 64 1 5 0 111.146 110.457 0.689 0.006 0.622
H6 C11 #15 H7 5 1 5 0 108.491 108.836 -0.345 0.001 0.516
H6 C11 #15 H8 5 1 5 0 108.011 108.836 -0.825 0.008 0.516
H7 C11 #15 H8 5 1 5 0 108.017 108.836 -0.819 0.008 0.516
C8 C12 #16 H9 63 1 5 0 110.990 110.467 0.523 0.004 0.621
C8 C12 #16 H10 63 1 5 0 110.633 110.467 0.166 0.000 0.621
C8 C12 #16 H11 63 1 5 0 110.988 110.467 0.521 0.004 0.621
H9 C12 #16 H10 5 1 5 0 107.464 108.836 -1.372 0.021 0.516
H9 C12 #16 H11 5 1 5 0 109.175 108.836 0.339 0.001 0.516
H10 C12 #16 H11 5 1 5 0 107.458 108.836 -1.378 0.022 0.516
TOTAL ANGLE STRAIN ENERGY = 5.1701
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 63 64 0 121.906 -0.975 0.033 0.004 -0.045
C6 C1 #1 C2 64 63 37 0 121.906 -0.975 0.020 -0.025 0.497
C2 C1 #1 S1 37 63 44 0 129.140 -4.790 0.033 -0.118 0.300
S1 C1 #1 C2 44 63 37 0 129.140 -4.790 0.005 -0.033 0.500
C6 C1 #1 S1 64 63 44 0 108.954 0.474 0.020 0.010 0.426
S1 C1 #1 C6 44 63 64 0 108.954 0.474 0.005 0.004 0.581
C1 C2 #2 C3 63 37 37 0 118.244 7.001 0.033 -0.124 -0.215
C3 C2 #2 C1 37 37 63 0 118.244 7.001 0.024 -0.074 -0.173
C1 C2 #2 H1 63 37 5 0 120.942 -0.296 0.033 -0.011 0.434
H1 C2 #2 C1 5 37 63 0 120.942 -0.296 0.002 0.000 0.216
C3 C2 #2 H1 37 37 5 0 120.814 0.243 0.024 0.004 0.250
H1 C2 #2 C3 5 37 37 0 120.814 0.243 0.002 0.000 0.279
C2 C3 #3 C4 37 37 37 0 120.861 0.884 0.024 -0.022 -0.411
C4 C3 #3 C2 37 37 37 0 120.861 0.884 0.017 -0.016 -0.411
C2 C3 #3 H2 37 37 5 0 119.450 -1.121 0.024 -0.017 0.250
H2 C3 #3 C2 5 37 37 0 119.450 -1.121 0.004 -0.003 0.279
C4 C3 #3 H2 37 37 5 0 119.689 -0.882 0.017 -0.010 0.250
H2 C3 #3 C4 5 37 37 0 119.689 -0.882 0.004 -0.003 0.279
C3 C4 #4 C5 37 37 37 0 120.439 0.462 0.017 -0.008 -0.411
C5 C4 #4 C3 37 37 37 0 120.439 0.462 0.025 -0.012 -0.411
C3 C4 #4 H3 37 37 5 0 119.953 -0.618 0.017 -0.007 0.250
H3 C4 #4 C3 5 37 37 0 119.953 -0.618 0.004 -0.002 0.279
C5 C4 #4 H3 37 37 5 0 119.609 -0.962 0.025 -0.015 0.250
H3 C4 #4 C5 5 37 37 0 119.609 -0.962 0.004 -0.002 0.279
C4 C5 #5 C6 37 37 64 0 119.844 7.277 0.025 -0.104 -0.229
C6 C5 #5 C4 64 37 37 0 119.844 7.277 0.031 -0.129 -0.229
C4 C5 #5 H4 37 37 5 0 120.617 0.046 0.025 0.001 0.250
H4 C5 #5 C4 5 37 37 0 120.617 0.046 0.001 0.000 0.279
C6 C5 #5 H4 64 37 5 0 119.539 -1.907 0.031 -0.054 0.364
H4 C5 #5 C6 5 37 64 0 119.539 -1.907 0.001 -0.001 0.167
C1 C6 #6 C5 63 64 37 0 118.707 0.741 0.020 0.011 0.299
C5 C6 #6 C1 37 64 63 0 118.707 0.741 0.031 0.003 0.059
C1 C6 #6 N1 63 64 66 0 115.434 3.813 0.020 0.034 0.171
N1 C6 #6 C1 66 64 63 0 115.434 3.813 0.016 0.012 0.078
C5 C6 #6 N1 37 64 66 0 125.859 -4.478 0.031 -0.104 0.300
N1 C6 #6 C5 66 64 37 0 125.859 -4.478 0.016 -0.055 0.300
C6 N1 #7 C7 64 66 63 0 109.230 5.451 0.016 -0.039 -0.173
C7 N1 #7 C6 63 66 64 0 109.230 5.451 0.004 0.011 0.213
N1 C7 #8 S1 66 63 44 0 116.603 2.087 0.004 0.007 0.365
S1 C7 #8 N1 44 63 66 0 116.603 2.087 -0.011 -0.032 0.542
N1 C7 #8 N2 66 63 39 1 123.437 2.603 0.004 0.008 0.300
N2 C7 #8 N1 39 63 66 1 123.437 2.603 0.037 0.073 0.300
S1 C7 #8 N2 44 63 39 1 119.960 5.834 -0.011 -0.083 0.500
N2 C7 #8 S1 39 63 44 1 119.960 5.834 0.037 0.163 0.300
C1 S1 #9 C7 63 44 63 0 89.779 1.284 0.005 0.010 0.591
C7 S1 #9 C1 63 44 63 0 89.779 1.284 -0.011 -0.022 0.591
C7 N2 #10 C8 63 39 63 1 129.167 1.089 0.037 0.030 0.300
C8 N2 #10 C7 63 39 63 1 129.167 1.089 0.026 0.021 0.300
C7 N2 #10 N3 63 39 65 1 119.799 1.809 0.037 0.051 0.300
N3 N2 #10 C7 65 39 63 1 119.799 1.809 0.025 0.033 0.300
C8 N2 #10 N3 63 39 65 0 111.034 -1.053 0.026 -0.050 0.741
N3 N2 #10 C8 65 39 63 0 111.034 -1.053 0.025 -0.033 0.506
N2 C8 #11 C9 39 63 64 0 106.480 -0.775 0.026 -0.021 0.422
C9 C8 #11 N2 64 63 39 0 106.480 -0.775 0.001 -0.001 0.409
N2 C8 #11 C12 39 63 1 0 123.746 1.914 0.026 0.037 0.300
C12 C8 #11 N2 1 63 39 0 123.746 1.914 0.013 0.019 0.300
C9 C8 #11 C12 64 63 1 0 129.774 -1.604 0.001 -0.002 0.300
C12 C8 #11 C9 1 63 64 0 129.774 -1.604 0.013 -0.016 0.300
C8 C9 #12 C10 63 64 64 0 105.368 -2.871 0.001 -0.002 0.206
C10 C9 #12 C8 64 64 63 0 105.368 -2.871 -0.011 0.002 0.030
C8 C9 #12 H5 63 64 5 0 126.779 0.609 0.001 0.001 0.345
H5 C9 #12 C8 5 64 63 0 126.779 0.609 0.001 0.000 0.086
C10 C9 #12 H5 64 64 5 0 127.852 0.447 -0.011 -0.005 0.369
H5 C9 #12 C10 5 64 64 0 127.852 0.447 0.001 0.000 0.085
C9 C10 #13 N3 64 64 65 0 111.803 -1.767 -0.011 0.004 0.079
N3 C10 #13 C9 65 64 64 0 111.803 -1.767 0.000 0.000 0.403
C9 C10 #13 C11 64 64 1 0 128.090 0.029 -0.011 0.000 0.300
C11 C10 #13 C9 1 64 64 0 128.090 0.029 0.014 0.000 0.300
N3 C10 #13 C11 65 64 1 0 120.107 -0.533 0.000 0.000 0.300
C11 C10 #13 N3 1 64 65 0 120.107 -0.533 0.014 -0.005 0.300
N2 N3 #14 C10 39 65 64 0 105.314 3.764 0.025 0.123 0.528
C10 N3 #14 N2 64 65 39 0 105.314 3.764 0.000 0.001 0.644
C10 C11 #15 H6 64 1 5 0 110.535 0.078 0.014 0.001 0.300
H6 C11 #15 C10 5 1 64 0 110.535 0.078 0.002 0.000 0.100
C10 C11 #15 H7 64 1 5 0 110.540 0.083 0.014 0.001 0.300
H7 C11 #15 C10 5 1 64 0 110.540 0.083 0.002 0.000 0.100
C10 C11 #15 H8 64 1 5 0 111.146 0.689 0.014 0.007 0.300
H8 C11 #15 C10 5 1 64 0 111.146 0.689 0.002 0.000 0.100
H6 C11 #15 H7 5 1 5 0 108.491 -0.345 0.002 0.000 0.115
H7 C11 #15 H6 5 1 5 0 108.491 -0.345 0.002 0.000 0.115
H6 C11 #15 H8 5 1 5 0 108.011 -0.825 0.002 0.000 0.115
H8 C11 #15 H6 5 1 5 0 108.011 -0.825 0.002 0.000 0.115
H7 C11 #15 H8 5 1 5 0 108.017 -0.819 0.002 0.000 0.115
H8 C11 #15 H7 5 1 5 0 108.017 -0.819 0.002 0.000 0.115
C8 C12 #16 H9 63 1 5 0 110.990 0.523 0.013 0.005 0.300
H9 C12 #16 C8 5 1 63 0 110.990 0.523 0.001 0.000 0.100
C8 C12 #16 H10 63 1 5 0 110.633 0.166 0.013 0.002 0.300
H10 C12 #16 C8 5 1 63 0 110.633 0.166 0.002 0.000 0.100
C8 C12 #16 H11 63 1 5 0 110.988 0.521 0.013 0.005 0.300
H11 C12 #16 C8 5 1 63 0 110.988 0.521 0.001 0.000 0.100
H9 C12 #16 H10 5 1 5 0 107.464 -1.372 0.001 -0.001 0.115
H10 C12 #16 H9 5 1 5 0 107.464 -1.372 0.002 -0.001 0.115
H9 C12 #16 H11 5 1 5 0 109.175 0.339 0.001 0.000 0.115
H11 C12 #16 H9 5 1 5 0 109.175 0.339 0.001 0.000 0.115
H10 C12 #16 H11 5 1 5 0 107.458 -1.378 0.002 -0.001 0.115
H11 C12 #16 H10 5 1 5 0 107.458 -1.378 0.001 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.5641
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 S1 #9 37 63 64 44 0.000 0.000 0.050
C2 C1 S1 C6 #6 37 63 44 64 0.000 0.000 0.050
C6 C1 S1 C2 #2 64 63 44 37 0.000 0.000 0.050
C1 C2 C3 H1 #17 63 37 37 5 0.000 0.000 0.008
C1 C2 H1 C3 #3 63 37 5 37 0.000 0.000 0.008
C3 C2 H1 C1 #1 37 37 5 63 0.000 0.000 0.008
C2 C3 C4 H2 #18 37 37 37 5 0.000 0.000 0.015
C2 C3 H2 C4 #4 37 37 5 37 0.000 0.000 0.015
C4 C3 H2 C2 #2 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H3 #19 37 37 37 5 0.000 0.000 0.015
C3 C4 H3 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H3 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H4 #20 37 37 64 5 0.000 0.000 0.012
C4 C5 H4 C6 #6 37 37 5 64 0.000 0.000 0.012
C6 C5 H4 C4 #4 64 37 5 37 0.000 0.000 0.012
C1 C6 C5 N1 #7 63 64 37 66 0.000 0.000 0.040
C1 C6 N1 C5 #5 63 64 66 37 0.000 0.000 0.040
C5 C6 N1 C1 #1 37 64 66 63 0.000 0.000 0.040
N1 C7 S1 N2 #10 66 63 44 39 0.000 0.000 0.050
N1 C7 N2 S1 #9 66 63 39 44 0.000 0.000 0.050
S1 C7 N2 N1 #7 44 63 39 66 0.000 0.000 0.050
C7 N2 C8 N3 #14 63 39 63 65 0.000 0.000 0.020
C7 N2 N3 C8 #11 63 39 65 63 0.000 0.000 0.020
C8 N2 N3 C7 #8 63 39 65 63 0.000 0.000 0.020
N2 C8 C9 C12 #16 39 63 64 1 0.000 0.000 0.050
N2 C8 C12 C9 #12 39 63 1 64 0.000 0.000 0.050
C9 C8 C12 N2 #10 64 63 1 39 0.000 0.000 0.050
C8 C9 C10 H5 #21 63 64 64 5 0.000 0.000 0.006
C8 C9 H5 C10 #13 63 64 5 64 0.000 0.000 0.006
C10 C9 H5 C8 #11 64 64 5 63 0.000 0.000 0.006
C9 C10 N3 C11 #15 64 64 65 1 0.000 0.000 0.040
C9 C10 C11 N3 #14 64 64 1 65 0.000 0.000 0.040
N3 C10 C11 C9 #12 65 64 1 64 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 63 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 H2 63 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 63 64 37 37 0 0.001 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H4 63 64 37 5 0 179.999 0.000 0.000 7.000 0.000
C1 C6 #6 N1 #7 C7 63 64 66 63 0 0.005 0.000 0.000 7.000 0.000
C1 S1 #9 C7 #8 N1 63 44 63 66 0 0.004 0.000 0.000 7.000 0.000
C1 S1 #9 C7 #8 N2 63 44 63 39 0 -180.000 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 63 64 37 0 0.000 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 N1 37 63 64 66 0 179.996 0.000 0.000 7.000 0.000
C2 C1 #1 S1 #9 C7 37 63 44 63 0 -179.999 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H3 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 63 64 0 0.001 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 S1 37 37 63 44 0 179.999 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 64 0 -0.004 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 N1 37 37 64 66 0 -179.994 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H2 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C5 C6 #6 C1 #1 S1 37 64 63 44 0 -179.998 0.000 0.000 7.000 0.000
C5 C6 #6 N1 #7 C7 37 64 66 63 0 -179.999 0.000 0.000 7.000 0.000
C6 C1 #1 C2 #2 H1 64 63 37 5 0 180.000 0.000 0.000 7.000 0.000
C6 C1 #1 S1 #9 C7 64 63 44 63 0 -0.001 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H3 64 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C6 N1 #7 C7 #8 S1 64 66 63 44 0 -0.006 0.000 0.000 7.000 0.000
C6 N1 #7 C7 #8 N2 64 66 63 39 0 179.998 0.000 0.000 7.000 0.000
N1 C6 #6 C1 #1 S1 66 64 63 44 0 -0.002 0.000 0.000 7.000 0.000
N1 C6 #6 C5 #5 H4 66 64 37 5 0 0.004 0.000 0.000 7.000 0.000
N1 C7 #8 N2 #10 C8 66 63 39 63 1 -0.003 0.000 0.000 6.000 0.000
N1 C7 #8 N2 #10 N3 66 63 39 65 1 179.997 0.000 0.000 6.000 0.000
C7 N2 #10 C8 #11 C9 63 39 63 64 0 180.000 0.000 0.000 4.000 0.000
C7 N2 #10 C8 #11 C12 63 39 63 1 0 0.002 0.000 0.000 4.000 0.000
C7 N2 #10 N3 #14 C10 63 39 65 64 0 180.000 0.000 0.000 4.000 0.000
S1 C1 #1 C2 #2 H1 44 63 37 5 0 -0.003 0.000 0.000 7.000 0.000
S1 C7 #8 N2 #10 C8 44 63 39 63 1 -179.999 0.000 0.000 6.000 0.000
S1 C7 #8 N2 #10 N3 44 63 39 65 1 0.001 0.000 0.000 6.000 0.000
N2 C8 #11 C9 #12 C10 39 63 64 64 0 0.001 0.000 0.000 7.000 0.000
N2 C8 #11 C9 #12 H5 39 63 64 5 0 179.999 0.000 0.000 7.000 0.000
N2 C8 #11 C12 #16 H9 39 63 1 5 0 60.798 0.000 0.000 0.000 0.000
N2 C8 #11 C12 #16 H10 39 63 1 5 0 -179.997 0.000 0.000 0.000 0.000
N2 C8 #11 C12 #16 H11 39 63 1 5 0 -60.801 0.000 0.000 0.000 0.000
N2 N3 #14 C10 #13 C9 39 65 64 64 0 0.000 0.000 0.000 7.000 0.000
N2 N3 #14 C10 #13 C11 39 65 64 1 0 179.998 0.000 0.000 7.000 0.000
C8 N2 #10 N3 #14 C10 63 39 65 64 0 0.000 0.000 0.000 4.000 0.000
C8 C9 #12 C10 #13 N3 63 64 64 65 0 -0.001 0.000 0.000 7.000 0.000
C8 C9 #12 C10 #13 C11 63 64 64 1 0 -179.999 0.000 0.000 7.000 0.000
C9 C8 #11 N2 #10 N3 64 63 39 65 0 -0.001 0.000 0.000 4.000 0.000
C9 C8 #11 C12 #16 H9 64 63 1 5 0 -119.199 0.000 0.000 0.000 0.000
C9 C8 #11 C12 #16 H10 64 63 1 5 0 0.006 0.000 0.000 0.000 0.000
C9 C8 #11 C12 #16 H11 64 63 1 5 0 119.201 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H6 64 64 1 5 0 -119.932 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H7 64 64 1 5 0 119.935 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H8 64 64 1 5 0 -0.004 0.000 0.000 0.000 0.000
C10 C9 #12 C8 #11 C12 64 64 63 1 0 179.999 0.000 0.000 7.000 0.000
N3 N2 #10 C8 #11 C12 65 39 63 1 0 -179.999 0.000 0.000 4.000 0.000
N3 C10 #13 C9 #12 H5 65 64 64 5 0 -179.998 0.000 0.000 7.000 0.000
N3 C10 #13 C11 #15 H6 65 64 1 5 0 60.071 0.000 0.000 0.000 0.000
N3 C10 #13 C11 #15 H7 65 64 1 5 0 -60.063 0.000 0.000 0.000 0.000
N3 C10 #13 C11 #15 H8 65 64 1 5 0 179.998 0.000 0.000 0.000 0.000
C11 C10 #13 C9 #12 H5 1 64 64 5 0 0.004 0.000 0.000 7.000 0.000
C12 C8 #11 C9 #12 H5 1 63 64 5 0 -0.004 0.000 0.000 7.000 0.000
H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H2 C3 #3 C4 #4 H3 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
H3 C4 #4 C5 #5 H4 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
57.509 19.064 43.097 -24.033 38.446 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.777 4.209 6.137 -1.928 -0.529 4.193 0.068
C5 #5 C2 #2 2.817 3.660 5.420 -1.760 1.954 4.193 0.068
C6 #6 C3 #3 2.805 3.817 5.625 -1.808 -2.973 4.193 0.068
N1 #7 C2 #2 3.668 -0.043 0.163 -0.206 5.681 3.955 0.063
N1 #7 C3 #3 4.186 -0.056 0.030 -0.087 6.647 3.955 0.063
N1 #7 C4 #4 3.738 -0.053 0.129 -0.182 5.576 3.955 0.063
C7 #8 C2 #2 3.819 -0.031 0.218 -0.249 -2.917 4.193 0.068
C7 #8 C3 #3 4.713 -0.048 0.015 -0.063 -3.159 4.193 0.068
C7 #8 C4 #4 4.616 -0.053 0.019 -0.072 -3.225 4.193 0.068
C7 #8 C5 #5 3.562 0.108 0.499 -0.392 -3.125 4.193 0.068
S1 #9 C3 #3 4.067 -0.117 0.259 -0.377 0.726 4.286 0.134
S1 #9 C4 #4 4.483 -0.124 0.075 -0.199 0.879 4.286 0.134
S1 #9 C5 #5 3.892 -0.055 0.446 -0.501 0.758 4.286 0.134
N2 #10 C1 #1 3.796 -0.047 0.178 -0.226 1.672 4.095 0.069
N2 #10 C6 #6 3.557 0.047 0.392 -0.345 10.129 4.095 0.069
C8 #11 C6 #6 4.364 -0.064 0.041 -0.104 -5.668 4.193 0.068
C8 #11 N1 #7 3.009 0.807 1.546 -0.739 15.260 3.955 0.063
C8 #11 S1 #9 4.045 -0.113 0.278 -0.390 1.613 4.286 0.134
C9 #12 N1 #7 4.317 -0.051 0.020 -0.071 6.448 3.955 0.063
C9 #12 C7 #8 3.597 0.078 0.446 -0.368 -3.094 4.193 0.068
C9 #12 S1 #9 4.850 -0.092 0.027 -0.119 0.813 4.286 0.134
C10 #13 N1 #7 4.541 -0.040 0.010 -0.051 -4.408 3.955 0.063
C10 #13 C7 #8 3.482 0.195 0.649 -0.454 2.297 4.193 0.068
C10 #13 S1 #9 4.275 -0.134 0.138 -0.272 -0.662 4.286 0.134
N3 #14 C1 #1 4.461 -0.053 0.020 -0.073 -2.081 4.055 0.068
N3 #14 C6 #6 4.584 -0.047 0.014 -0.061 -11.507 4.055 0.068
N3 #14 N1 #7 3.619 -0.066 0.117 -0.183 27.119 3.767 0.070
N3 #14 S1 #9 2.950 4.009 6.412 -2.403 4.694 4.162 0.130
C11 #15 N2 #10 3.563 -0.017 0.262 -0.279 8.055 3.961 0.070
C11 #15 C8 #11 3.667 -0.017 0.248 -0.265 -4.022 4.075 0.067
C12 #16 C6 #6 4.284 -0.061 0.035 -0.096 3.133 4.075 0.067
C12 #16 N1 #7 2.928 0.709 1.433 -0.724 -11.346 3.795 0.067
C12 #16 C7 #8 3.106 0.835 1.608 -0.773 4.292 4.075 0.067
C12 #16 S1 #9 4.804 -0.082 0.021 -0.103 -0.985 4.180 0.128
C12 #16 C10 #13 3.678 -0.021 0.239 -0.259 1.296 4.075 0.067
C12 #16 N3 #14 3.687 -0.058 0.149 -0.206 -8.479 3.914 0.070
H1 #17 C4 #4 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H1 #17 C5 #5 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H1 #17 C6 #6 3.433 -0.009 0.085 -0.094 2.437 3.793 0.025
H1 #17 S1 #9 3.077 0.375 0.809 -0.434 -0.956 3.929 0.044
H2 #18 C1 #1 3.395 -0.004 0.098 -0.101 0.434 3.793 0.025
H2 #18 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H2 #18 C6 #6 3.894 -0.024 0.018 -0.041 2.870 3.793 0.025
H2 #18 H1 #17 2.490 0.049 0.185 -0.136 2.207 2.970 0.022
H3 #19 C1 #1 3.865 -0.024 0.019 -0.043 0.509 3.793 0.025
H3 #19 C2 #2 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H3 #19 C6 #6 3.415 -0.006 0.091 -0.097 2.450 3.793 0.025
H3 #19 H2 #18 2.473 0.058 0.199 -0.142 2.221 2.970 0.022
H4 #20 C1 #1 3.399 -0.004 0.096 -0.100 0.433 3.793 0.025
H4 #20 C2 #2 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H4 #20 C3 #3 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025
H4 #20 N1 #7 2.762 0.125 0.369 -0.243 -7.510 3.368 0.034
H4 #20 C7 #8 4.023 -0.022 0.011 -0.033 3.694 3.793 0.025
H4 #20 H3 #19 2.489 0.050 0.186 -0.136 2.207 2.970 0.022
H5 #21 N2 #10 3.270 -0.007 0.106 -0.113 7.265 3.633 0.028
H5 #21 N3 #14 3.312 -0.021 0.075 -0.096 -7.854 3.563 0.030
H5 #21 C11 #15 3.001 0.073 0.256 -0.183 2.216 3.599 0.028
H5 #21 C12 #16 2.988 0.081 0.269 -0.188 2.213 3.599 0.028
H6 #22 C9 #12 3.299 0.015 0.137 -0.122 0.000 3.793 0.025
H6 #22 N3 #14 2.763 0.290 0.599 -0.309 0.000 3.563 0.030
H7 #23 C9 #12 3.299 0.015 0.137 -0.122 0.000 3.793 0.025
H7 #23 N3 #14 2.763 0.290 0.599 -0.309 0.000 3.563 0.030
H8 #24 C8 #11 4.041 -0.022 0.011 -0.032 0.000 3.793 0.025
H8 #24 C9 #12 2.746 0.593 0.989 -0.396 0.000 3.793 0.025
H8 #24 N3 #14 3.350 -0.024 0.065 -0.089 0.000 3.563 0.030
H8 #24 H5 #21 2.730 -0.013 0.062 -0.075 0.000 2.970 0.022
H9 #25 C6 #6 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H9 #25 N1 #7 2.714 0.176 0.449 -0.273 0.000 3.368 0.034
H9 #25 C7 #8 3.130 0.081 0.252 -0.171 0.000 3.793 0.025
H9 #25 N2 #10 2.871 0.208 0.469 -0.262 0.000 3.633 0.028
H9 #25 C9 #12 3.291 0.018 0.142 -0.124 0.000 3.793 0.025
H10 #26 N2 #10 3.426 -0.024 0.060 -0.083 0.000 3.633 0.028
H10 #26 C9 #12 2.752 0.578 0.969 -0.391 0.000 3.793 0.025
H10 #26 H5 #21 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022
H11 #27 C6 #6 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H11 #27 N1 #7 2.714 0.176 0.448 -0.273 0.000 3.368 0.034
H11 #27 C7 #8 3.130 0.081 0.252 -0.171 0.000 3.793 0.025
H11 #27 N2 #10 2.871 0.208 0.469 -0.262 0.000 3.633 0.028
H11 #27 C9 #12 3.291 0.018 0.142 -0.124 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE) 981051406
New Structure Name/Conformational Index: BIYBIU10
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 12
PI PAIR ON SP2-N 11
SUBRING 2 has 8 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C23 #1 CB C24 #2 CB C25 #3 CB C26 #4 CB
C27 #5 CB C28 #6 CB C29 #7 CB C30 #8 CB
C31 #9 CB C32 #10 CB N1 #11 NC=C S1 #12 S
C21 #13 CB C22 #14 CB H25 #15 HC H26 #16 HC
H27 #17 HC H29 #18 HC H30 #19 HC H31 #20 HC
H10 #21 HNCC H1 #22 HC H2 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C23 #1 37 C24 #2 37 C25 #3 37 C26 #4 37
C27 #5 37 C28 #6 37 C29 #7 37 C30 #8 37
C31 #9 37 C32 #10 37 N1 #11 40 S1 #12 15
C21 #13 37 C22 #14 37 H25 #15 5 H26 #16 5
H27 #17 5 H29 #18 5 H30 #19 5 H31 #20 5
H10 #21 28 H1 #22 5 H2 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C23 #1 0.000 C24 #2 0.000 C25 #3 0.000 C26 #4 0.000
C27 #5 0.000 C28 #6 0.000 C29 #7 0.000 C30 #8 0.000
C31 #9 0.000 C32 #10 0.000 N1 #11 0.000 S1 #12 0.000
C21 #13 0.000 C22 #14 0.000 H25 #15 0.000 H26 #16 0.000
H27 #17 0.000 H29 #18 0.000 H30 #19 0.000 H31 #20 0.000
H10 #21 0.000 H1 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C23 #1 0.100 C24 #2 0.102 C25 #3 -0.150 C26 #4 -0.150
C27 #5 -0.150 C28 #6 -0.150 C29 #7 -0.150 C30 #8 -0.150
C31 #9 -0.150 C32 #10 -0.150 N1 #11 -0.600 S1 #12 -0.203
C21 #13 0.102 C22 #14 0.100 H25 #15 0.150 H26 #16 0.150
H27 #17 0.150 H29 #18 0.150 H30 #19 0.150 H31 #20 0.150
H10 #21 0.400 H1 #22 0.150 H2 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 51.30023
Bond Stretching 3.33575
Angle Bending 3.58162
Out-of-Plane Bending -0.02164
Stretch-Bend -0.31938
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 8.63438
Total Torsion 8.63438
Nonbonded
vdW Repulsion 57.65243
vdW Attraction -26.42796
Net vdW 31.22447
Electrostatic 4.86502
RMS gradient = 3.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C23 #1 C24 #2 37 37 0 1.405 1.374 0.031 0.365 5.573
C23 #1 C28 #6 37 37 0 1.405 1.374 0.031 0.354 5.573
C23 #1 N1 #11 37 40 0 1.406 1.398 0.008 0.030 6.168
C24 #2 C25 #3 37 37 0 1.404 1.374 0.030 0.331 5.573
C24 #2 S1 #12 37 15 0 1.785 1.765 0.020 0.100 3.565
C25 #3 C26 #4 37 37 0 1.395 1.374 0.021 0.168 5.573
C25 #3 H25 #15 37 5 0 1.088 1.084 0.004 0.005 5.306
C26 #4 C27 #5 37 37 0 1.390 1.374 0.016 0.105 5.573
C26 #4 H26 #16 37 5 0 1.087 1.084 0.003 0.003 5.306
C27 #5 C28 #6 37 37 0 1.396 1.374 0.022 0.189 5.573
C27 #5 H27 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C28 #6 H1 #22 37 5 0 1.087 1.084 0.003 0.003 5.306
C29 #7 C30 #8 37 37 0 1.396 1.374 0.022 0.188 5.573
C29 #7 C22 #14 37 37 0 1.405 1.374 0.031 0.356 5.573
C29 #7 H29 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C30 #8 C31 #9 37 37 0 1.390 1.374 0.016 0.105 5.573
C30 #8 H30 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C31 #9 C32 #10 37 37 0 1.395 1.374 0.021 0.168 5.573
C31 #9 H31 #20 37 5 0 1.087 1.084 0.003 0.003 5.306
C32 #10 C21 #13 37 37 0 1.404 1.374 0.030 0.329 5.573
C32 #10 H2 #23 37 5 0 1.088 1.084 0.004 0.005 5.306
N1 #11 C22 #14 40 37 0 1.406 1.398 0.008 0.030 6.168
N1 #11 H10 #21 40 28 0 1.011 1.018 -0.007 0.022 6.576
S1 #12 C21 #13 15 37 0 1.785 1.765 0.020 0.100 3.565
C21 #13 C22 #14 37 37 0 1.405 1.374 0.031 0.366 5.573
TOTAL BOND STRAIN ENERGY = 3.3358
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C24 C23 #1 C28 37 37 37 0 118.808 119.977 -1.169 0.020 0.669
C24 C23 #1 N1 37 37 40 0 122.282 121.633 0.649 0.010 1.045
C28 C23 #1 N1 37 37 40 0 118.799 121.633 -2.834 0.188 1.045
C23 C24 #2 C25 37 37 37 0 119.740 119.977 -0.237 0.001 0.669
C23 C24 #2 S1 37 37 15 0 122.823 121.037 1.786 0.052 0.755
C25 C24 #2 S1 37 37 15 0 117.437 121.037 -3.600 0.220 0.755
C24 C25 #3 C26 37 37 37 0 120.729 119.977 0.752 0.008 0.669
C24 C25 #3 H25 37 37 5 0 120.269 120.571 -0.302 0.001 0.563
C26 C25 #3 H25 37 37 5 0 119.001 120.571 -1.570 0.031 0.563
C25 C26 #4 C27 37 37 37 0 119.766 119.977 -0.211 0.001 0.669
C25 C26 #4 H26 37 37 5 0 120.004 120.571 -0.567 0.004 0.563
C27 C26 #4 H26 37 37 5 0 120.229 120.571 -0.342 0.001 0.563
C26 C27 #5 C28 37 37 37 0 119.880 119.977 -0.097 0.000 0.669
C26 C27 #5 H27 37 37 5 0 120.090 120.571 -0.481 0.003 0.563
C28 C27 #5 H27 37 37 5 0 120.029 120.571 -0.542 0.004 0.563
C23 C28 #6 C27 37 37 37 0 121.054 119.977 1.077 0.017 0.669
C23 C28 #6 H1 37 37 5 0 120.221 120.571 -0.350 0.002 0.563
C27 C28 #6 H1 37 37 5 0 118.725 120.571 -1.846 0.043 0.563
C30 C29 #7 C22 37 37 37 0 121.051 119.977 1.074 0.017 0.669
C30 C29 #7 H29 37 37 5 0 118.731 120.571 -1.840 0.042 0.563
C22 C29 #7 H29 37 37 5 0 120.218 120.571 -0.353 0.002 0.563
C29 C30 #8 C31 37 37 37 0 119.881 119.977 -0.096 0.000 0.669
C29 C30 #8 H30 37 37 5 0 120.026 120.571 -0.545 0.004 0.563
C31 C30 #8 H30 37 37 5 0 120.091 120.571 -0.480 0.003 0.563
C30 C31 #9 C32 37 37 37 0 119.772 119.977 -0.205 0.001 0.669
C30 C31 #9 H31 37 37 5 0 120.222 120.571 -0.349 0.002 0.563
C32 C31 #9 H31 37 37 5 0 120.005 120.571 -0.566 0.004 0.563
C31 C32 #10 C21 37 37 37 0 120.723 119.977 0.746 0.008 0.669
C31 C32 #10 H2 37 37 5 0 119.008 120.571 -1.563 0.030 0.563
C21 C32 #10 H2 37 37 5 0 120.269 120.571 -0.302 0.001 0.563
C23 N1 #11 C22 37 40 37 0 126.583 119.018 7.565 1.193 1.004
C23 N1 #11 H10 37 40 28 0 115.342 110.288 5.054 0.358 0.662
C22 N1 #11 H10 37 40 28 0 115.338 110.288 5.050 0.357 0.662
C24 S1 #12 C21 37 15 37 0 102.915 98.802 4.113 0.467 1.295
C32 C21 #13 S1 37 37 15 0 117.437 121.037 -3.600 0.220 0.755
C32 C21 #13 C22 37 37 37 0 119.746 119.977 -0.231 0.001 0.669
S1 C21 #13 C22 15 37 37 0 122.816 121.037 1.779 0.052 0.755
C29 C22 #14 N1 37 37 40 0 118.800 121.633 -2.833 0.188 1.045
C29 C22 #14 C21 37 37 37 0 118.804 119.977 -1.173 0.020 0.669
N1 C22 #14 C21 40 37 37 0 122.285 121.633 0.652 0.010 1.045
TOTAL ANGLE STRAIN ENERGY = 3.5816
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C24 C23 #1 C28 37 37 37 0 118.808 -1.169 0.031 0.038 -0.411
C28 C23 #1 C24 37 37 37 0 118.808 -1.169 0.031 0.037 -0.411
C24 C23 #1 N1 37 37 40 0 122.282 0.649 0.031 0.022 0.429
N1 C23 #1 C24 40 37 37 0 122.282 0.649 0.008 0.012 0.901
C28 C23 #1 N1 37 37 40 0 118.799 -2.834 0.031 -0.094 0.429
N1 C23 #1 C28 40 37 37 0 118.799 -2.834 0.008 -0.053 0.901
C23 C24 #2 C25 37 37 37 0 119.740 -0.237 0.031 0.008 -0.411
C25 C24 #2 C23 37 37 37 0 119.740 -0.237 0.030 0.007 -0.411
C23 C24 #2 S1 37 37 15 0 122.823 1.786 0.031 0.036 0.259
S1 C24 #2 C23 15 37 37 0 122.823 1.786 0.020 0.059 0.650
C25 C24 #2 S1 37 37 15 0 117.437 -3.600 0.030 -0.069 0.259
S1 C24 #2 C25 15 37 37 0 117.437 -3.600 0.020 -0.118 0.650
C24 C25 #3 C26 37 37 37 0 120.729 0.752 0.030 -0.023 -0.411
C26 C25 #3 C24 37 37 37 0 120.729 0.752 0.021 -0.016 -0.411
C24 C25 #3 H25 37 37 5 0 120.269 -0.302 0.030 -0.006 0.250
H25 C25 #3 C24 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279
C26 C25 #3 H25 37 37 5 0 119.001 -1.570 0.021 -0.021 0.250
H25 C25 #3 C26 5 37 37 0 119.001 -1.570 0.004 -0.004 0.279
C25 C26 #4 C27 37 37 37 0 119.766 -0.211 0.021 0.005 -0.411
C27 C26 #4 C25 37 37 37 0 119.766 -0.211 0.016 0.004 -0.411
C25 C26 #4 H26 37 37 5 0 120.004 -0.567 0.021 -0.007 0.250
H26 C26 #4 C25 5 37 37 0 120.004 -0.567 0.003 -0.001 0.279
C27 C26 #4 H26 37 37 5 0 120.229 -0.342 0.016 -0.004 0.250
H26 C26 #4 C27 5 37 37 0 120.229 -0.342 0.003 -0.001 0.279
C26 C27 #5 C28 37 37 37 0 119.880 -0.097 0.016 0.002 -0.411
C28 C27 #5 C26 37 37 37 0 119.880 -0.097 0.022 0.002 -0.411
C26 C27 #5 H27 37 37 5 0 120.090 -0.481 0.016 -0.005 0.250
H27 C27 #5 C26 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279
C28 C27 #5 H27 37 37 5 0 120.029 -0.542 0.022 -0.008 0.250
H27 C27 #5 C28 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279
C23 C28 #6 C27 37 37 37 0 121.054 1.077 0.031 -0.034 -0.411
C27 C28 #6 C23 37 37 37 0 121.054 1.077 0.022 -0.025 -0.411
C23 C28 #6 H1 37 37 5 0 120.221 -0.350 0.031 -0.007 0.250
H1 C28 #6 C23 5 37 37 0 120.221 -0.350 0.003 -0.001 0.279
C27 C28 #6 H1 37 37 5 0 118.725 -1.846 0.022 -0.026 0.250
H1 C28 #6 C27 5 37 37 0 118.725 -1.846 0.003 -0.004 0.279
C30 C29 #7 C22 37 37 37 0 121.051 1.074 0.022 -0.025 -0.411
C22 C29 #7 C30 37 37 37 0 121.051 1.074 0.031 -0.034 -0.411
C30 C29 #7 H29 37 37 5 0 118.731 -1.840 0.022 -0.026 0.250
H29 C29 #7 C30 5 37 37 0 118.731 -1.840 0.003 -0.004 0.279
C22 C29 #7 H29 37 37 5 0 120.218 -0.353 0.031 -0.007 0.250
H29 C29 #7 C22 5 37 37 0 120.218 -0.353 0.003 -0.001 0.279
C29 C30 #8 C31 37 37 37 0 119.881 -0.096 0.022 0.002 -0.411
C31 C30 #8 C29 37 37 37 0 119.881 -0.096 0.016 0.002 -0.411
C29 C30 #8 H30 37 37 5 0 120.026 -0.545 0.022 -0.008 0.250
H30 C30 #8 C29 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279
C31 C30 #8 H30 37 37 5 0 120.091 -0.480 0.016 -0.005 0.250
H30 C30 #8 C31 5 37 37 0 120.091 -0.480 0.003 -0.001 0.279
C30 C31 #9 C32 37 37 37 0 119.772 -0.205 0.016 0.003 -0.411
C32 C31 #9 C30 37 37 37 0 119.772 -0.205 0.021 0.004 -0.411
C30 C31 #9 H31 37 37 5 0 120.222 -0.349 0.016 -0.004 0.250
H31 C31 #9 C30 5 37 37 0 120.222 -0.349 0.003 -0.001 0.279
C32 C31 #9 H31 37 37 5 0 120.005 -0.566 0.021 -0.007 0.250
H31 C31 #9 C32 5 37 37 0 120.005 -0.566 0.003 -0.001 0.279
C31 C32 #10 C21 37 37 37 0 120.723 0.746 0.021 -0.016 -0.411
C21 C32 #10 C31 37 37 37 0 120.723 0.746 0.030 -0.023 -0.411
C31 C32 #10 H2 37 37 5 0 119.008 -1.563 0.021 -0.021 0.250
H2 C32 #10 C31 5 37 37 0 119.008 -1.563 0.004 -0.004 0.279
C21 C32 #10 H2 37 37 5 0 120.269 -0.302 0.030 -0.006 0.250
H2 C32 #10 C21 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279
C23 N1 #11 C22 37 40 37 0 126.583 7.565 0.008 0.047 0.300
C22 N1 #11 C23 37 40 37 0 126.583 7.565 0.008 0.047 0.300
C23 N1 #11 H10 37 40 28 0 115.342 5.054 0.008 0.044 0.423
H10 N1 #11 C23 28 40 37 0 115.342 5.054 -0.007 -0.016 0.186
C22 N1 #11 H10 37 40 28 0 115.338 5.050 0.008 0.044 0.423
H10 N1 #11 C22 28 40 37 0 115.338 5.050 -0.007 -0.016 0.186
C24 S1 #12 C21 37 15 37 0 102.915 4.113 0.020 0.062 0.300
C21 S1 #12 C24 37 15 37 0 102.915 4.113 0.020 0.063 0.300
C32 C21 #13 S1 37 37 15 0 117.437 -3.600 0.030 -0.069 0.259
S1 C21 #13 C32 15 37 37 0 117.437 -3.600 0.020 -0.119 0.650
C32 C21 #13 C22 37 37 37 0 119.746 -0.231 0.030 0.007 -0.411
C22 C21 #13 C32 37 37 37 0 119.746 -0.231 0.031 0.007 -0.411
S1 C21 #13 C22 15 37 37 0 122.816 1.779 0.020 0.059 0.650
C22 C21 #13 S1 37 37 15 0 122.816 1.779 0.031 0.036 0.259
C29 C22 #14 N1 37 37 40 0 118.800 -2.833 0.031 -0.094 0.429
N1 C22 #14 C29 40 37 37 0 118.800 -2.833 0.008 -0.053 0.901
C29 C22 #14 C21 37 37 37 0 118.804 -1.173 0.031 0.037 -0.411
C21 C22 #14 C29 37 37 37 0 118.804 -1.173 0.031 0.038 -0.411
N1 C22 #14 C21 40 37 37 0 122.285 0.652 0.008 0.012 0.901
C21 C22 #14 N1 37 37 40 0 122.285 0.652 0.031 0.022 0.429
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3194
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C24 C23 C28 N1 #11 37 37 37 40 3.277 0.011 0.046
C24 C23 N1 C28 #6 37 37 40 37 -3.397 0.012 0.046
C28 C23 N1 C24 #2 37 37 40 37 3.277 0.011 0.046
C23 C24 C25 S1 #12 37 37 37 15 0.219 0.000 0.025
C23 C24 S1 C25 #3 37 37 15 37 -0.226 0.000 0.025
C25 C24 S1 C23 #1 37 37 15 37 0.214 0.000 0.025
C24 C25 C26 H25 #15 37 37 37 5 -0.214 0.000 0.015
C24 C25 H25 C26 #4 37 37 5 37 0.213 0.000 0.015
C26 C25 H25 C24 #2 37 37 5 37 -0.210 0.000 0.015
C25 C26 C27 H26 #16 37 37 37 5 -0.383 0.000 0.015
C25 C26 H26 C27 #5 37 37 5 37 0.384 0.000 0.015
C27 C26 H26 C25 #3 37 37 5 37 -0.385 0.000 0.015
C26 C27 C28 H27 #17 37 37 37 5 -0.296 0.000 0.015
C26 C27 H27 C28 #6 37 37 5 37 0.297 0.000 0.015
C28 C27 H27 C26 #4 37 37 5 37 -0.296 0.000 0.015
C23 C28 C27 H1 #22 37 37 37 5 0.119 0.000 0.015
C23 C28 H1 C27 #5 37 37 5 37 -0.118 0.000 0.015
C27 C28 H1 C23 #1 37 37 5 37 0.116 0.000 0.015
C30 C29 C22 H29 #18 37 37 37 5 0.118 0.000 0.015
C30 C29 H29 C22 #14 37 37 5 37 -0.115 0.000 0.015
C22 C29 H29 C30 #8 37 37 5 37 0.117 0.000 0.015
C29 C30 C31 H30 #19 37 37 37 5 -0.305 0.000 0.015
C29 C30 H30 C31 #9 37 37 5 37 0.305 0.000 0.015
C31 C30 H30 C29 #7 37 37 5 37 -0.306 0.000 0.015
C30 C31 C32 H31 #20 37 37 37 5 -0.369 0.000 0.015
C30 C31 H31 C32 #10 37 37 5 37 0.371 0.000 0.015
C32 C31 H31 C30 #8 37 37 5 37 -0.370 0.000 0.015
C31 C32 C21 H2 #23 37 37 37 5 -0.226 0.000 0.015
C31 C32 H2 C21 #13 37 37 5 37 0.222 0.000 0.015
C21 C32 H2 C31 #9 37 37 5 37 -0.225 0.000 0.015
C23 N1 C22 H10 #21 37 40 37 28 17.778 -0.035 -0.005
C23 N1 H10 C22 #14 37 40 28 37 -15.740 -0.027 -0.005
C22 N1 H10 C23 #1 37 40 28 37 15.740 -0.027 -0.005
C32 C21 S1 C22 #14 37 37 15 37 -0.217 0.000 0.025
C32 C21 C22 S1 #12 37 37 37 15 0.222 0.000 0.025
S1 C21 C22 C32 #10 15 37 37 37 -0.229 0.000 0.025
C29 C22 N1 C21 #13 37 37 40 37 -3.276 0.011 0.046
C29 C22 C21 N1 #11 37 37 37 40 3.276 0.011 0.046
N1 C22 C21 C29 #7 40 37 37 37 -3.396 0.012 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0216
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C23 C24 #2 C25 #3 C26 37 37 37 37 0 0.716 0.001 0.000 7.000 0.000
C23 C24 #2 C25 #3 H25 37 37 37 5 0 -179.532 0.000 0.000 7.000 0.000
C23 C24 #2 S1 #12 C21 37 37 15 37 0 0.849 0.000 0.000 1.300 0.000
C23 C28 #6 C27 #5 C26 37 37 37 37 0 -0.705 0.001 0.000 7.000 0.000
C23 C28 #6 C27 #5 H27 37 37 37 5 0 179.637 0.000 0.000 7.000 0.000
C23 N1 #11 C22 #14 C29 37 40 37 37 0 -177.291 0.009 0.000 4.000 0.000
C23 N1 #11 C22 #14 C21 37 40 37 37 0 6.585 0.053 0.000 4.000 0.000
C24 C23 #1 C28 #6 C27 37 37 37 37 0 1.712 0.006 0.000 7.000 0.000
C24 C23 #1 C28 #6 H1 37 37 37 5 0 -178.151 0.007 0.000 7.000 0.000
C24 C23 #1 N1 #11 C22 37 37 40 37 0 -6.584 0.053 0.000 4.000 0.000
C24 C23 #1 N1 #11 H10 37 37 40 28 0 -166.839 0.528 0.715 2.628 3.355
C24 C25 #3 C26 #4 C27 37 37 37 37 0 0.310 0.000 0.000 7.000 0.000
C24 C25 #3 C26 #4 H26 37 37 37 5 0 179.868 0.000 0.000 7.000 0.000
C24 S1 #12 C21 #13 C32 37 15 37 37 0 178.893 0.000 0.000 1.300 0.000
C24 S1 #12 C21 #13 C22 37 15 37 37 0 -0.848 0.000 0.000 1.300 0.000
C25 C24 #2 C23 #1 C28 37 37 37 37 0 -1.700 0.006 0.000 7.000 0.000
C25 C24 #2 C23 #1 N1 37 37 37 40 0 -177.824 0.010 0.000 7.000 0.000
C25 C24 #2 S1 #12 C21 37 37 15 37 0 -178.896 0.000 0.000 1.300 0.000
C25 C26 #4 C27 #5 C28 37 37 37 37 0 -0.319 0.000 0.000 7.000 0.000
C25 C26 #4 C27 #5 H27 37 37 37 5 0 179.339 0.001 0.000 7.000 0.000
C26 C25 #3 C24 #2 S1 37 37 37 15 0 -179.531 0.000 0.000 7.000 0.000
C26 C27 #5 C28 #6 H1 37 37 37 5 0 179.159 0.002 0.000 7.000 0.000
C27 C26 #4 C25 #3 H25 37 37 37 5 0 -179.445 0.001 0.000 7.000 0.000
C27 C28 #6 C23 #1 N1 37 37 37 40 0 177.972 0.009 0.000 7.000 0.000
C28 C23 #1 C24 #2 S1 37 37 37 15 0 178.560 0.004 0.000 7.000 0.000
C28 C23 #1 N1 #11 C22 37 37 40 37 0 177.292 0.009 0.000 4.000 0.000
C28 C23 #1 N1 #11 H10 37 37 40 28 0 17.037 3.656 0.715 2.628 3.355
C28 C27 #5 C26 #4 H26 37 37 37 5 0 -179.876 0.000 0.000 7.000 0.000
C29 C30 #8 C31 #9 C32 37 37 37 37 0 0.311 0.000 0.000 7.000 0.000
C29 C30 #8 C31 #9 H31 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000
C29 C22 #14 N1 #11 H10 37 37 40 28 0 -17.035 3.656 0.715 2.628 3.355
C29 C22 #14 C21 #13 C32 37 37 37 37 0 1.702 0.006 0.000 7.000 0.000
C29 C22 #14 C21 #13 S1 37 37 37 15 0 -178.562 0.004 0.000 7.000 0.000
C30 C29 #7 C22 #14 N1 37 37 37 40 0 -177.971 0.009 0.000 7.000 0.000
C30 C29 #7 C22 #14 C21 37 37 37 37 0 -1.710 0.006 0.000 7.000 0.000
C30 C31 #9 C32 #10 C21 37 37 37 37 0 -0.299 0.000 0.000 7.000 0.000
C30 C31 #9 C32 #10 H2 37 37 37 5 0 179.443 0.001 0.000 7.000 0.000
C31 C30 #8 C29 #7 C22 37 37 37 37 0 0.707 0.001 0.000 7.000 0.000
C31 C30 #8 C29 #7 H29 37 37 37 5 0 -179.159 0.002 0.000 7.000 0.000
C31 C32 #10 C21 #13 S1 37 37 37 15 0 179.526 0.000 0.000 7.000 0.000
C31 C32 #10 C21 #13 C22 37 37 37 37 0 -0.724 0.001 0.000 7.000 0.000
C32 C31 #9 C30 #8 H30 37 37 37 5 0 -179.336 0.001 0.000 7.000 0.000
C32 C21 #13 C22 #14 N1 37 37 37 40 0 177.826 0.010 0.000 7.000 0.000
N1 C23 #1 C24 #2 S1 40 37 37 15 0 2.437 0.013 0.000 7.000 0.000
N1 C23 #1 C28 #6 H1 40 37 37 5 0 -1.891 0.008 0.000 7.000 0.000
N1 C22 #14 C29 #7 H29 40 37 37 5 0 1.893 0.008 0.000 7.000 0.000
N1 C22 #14 C21 #13 S1 40 37 37 15 0 -2.438 0.013 0.000 7.000 0.000
S1 C24 #2 C25 #3 H25 15 37 37 5 0 0.221 0.000 0.000 7.000 0.000
S1 C21 #13 C32 #10 H2 15 37 37 5 0 -0.212 0.000 0.000 7.000 0.000
C21 C32 #10 C31 #9 H31 37 37 37 5 0 -179.872 0.000 0.000 7.000 0.000
C21 C22 #14 C29 #7 H29 37 37 37 5 0 178.153 0.007 0.000 7.000 0.000
C21 C22 #14 N1 #11 H10 37 37 40 28 0 166.841 0.528 0.715 2.628 3.355
C22 C29 #7 C30 #8 H30 37 37 37 5 0 -179.646 0.000 0.000 7.000 0.000
C22 C21 #13 C32 #10 H2 37 37 37 5 0 179.538 0.000 0.000 7.000 0.000
H25 C25 #3 C26 #4 H26 5 37 37 5 0 0.112 0.000 0.000 7.000 0.000
H26 C26 #4 C27 #5 H27 5 37 37 5 0 -0.218 0.000 0.000 7.000 0.000
H27 C27 #5 C28 #6 H1 5 37 37 5 0 -0.499 0.001 0.000 7.000 0.000
H29 C29 #7 C30 #8 H30 5 37 37 5 0 0.489 0.001 0.000 7.000 0.000
H30 C30 #8 C31 #9 H31 5 37 37 5 0 0.236 0.000 0.000 7.000 0.000
H31 C31 #9 C32 #10 H2 5 37 37 5 0 -0.130 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.6344
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
36.089 31.224 57.652 -26.428 4.865 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C26 #4 C23 #1 2.813 3.710 5.486 -1.775 -1.305 4.193 0.068
C27 #5 C24 #2 2.802 3.857 5.677 -1.820 -1.329 4.193 0.068
C28 #6 C25 #3 2.778 4.190 6.111 -1.922 1.981 4.193 0.068
C29 #7 C23 #1 3.755 -0.010 0.268 -0.278 -0.982 4.193 0.068
C29 #7 C24 #2 4.396 -0.063 0.037 -0.099 -1.137 4.193 0.068
C29 #7 C28 #6 4.827 -0.043 0.011 -0.054 1.532 4.193 0.068
C32 #10 C23 #1 4.400 -0.062 0.036 -0.099 -1.119 4.193 0.068
C32 #10 C24 #2 4.114 -0.067 0.086 -0.154 -0.911 4.193 0.068
C32 #10 C29 #7 2.779 4.188 6.109 -1.921 1.981 4.193 0.068
N1 #11 C25 #3 3.732 -0.041 0.192 -0.233 5.926 4.055 0.068
N1 #11 C26 #4 4.218 -0.064 0.041 -0.105 7.002 4.055 0.068
N1 #11 C27 #5 3.708 -0.035 0.208 -0.243 5.965 4.055 0.068
N1 #11 C30 #8 3.708 -0.035 0.208 -0.243 5.965 4.055 0.068
N1 #11 C31 #9 4.218 -0.064 0.041 -0.105 7.002 4.055 0.068
N1 #11 C32 #10 3.732 -0.041 0.192 -0.233 5.926 4.055 0.068
S1 #12 C26 #4 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134
S1 #12 C27 #5 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134
S1 #12 C28 #6 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134
S1 #12 C29 #7 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134
S1 #12 C30 #8 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134
S1 #12 C31 #9 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134
S1 #12 N1 #11 3.140 1.877 3.491 -1.614 9.510 4.162 0.130
C21 #13 C23 #1 2.998 1.892 3.076 -1.184 0.829 4.193 0.068
C21 #13 C25 #3 4.114 -0.067 0.086 -0.153 -0.911 4.193 0.068
C21 #13 C28 #6 4.396 -0.063 0.037 -0.099 -1.137 4.193 0.068
C21 #13 C30 #8 2.802 3.858 5.678 -1.821 -1.329 4.193 0.068
C22 #14 C24 #2 2.998 1.892 3.077 -1.185 0.829 4.193 0.068
C22 #14 C25 #3 4.400 -0.062 0.036 -0.099 -1.119 4.193 0.068
C22 #14 C28 #6 3.755 -0.010 0.268 -0.278 -0.982 4.193 0.068
C22 #14 C31 #9 2.813 3.711 5.486 -1.775 -1.305 4.193 0.068
H25 #15 C23 #1 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
H25 #15 C27 #5 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H25 #15 C28 #6 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025
H25 #15 S1 #12 2.848 1.059 1.771 -0.712 -2.617 3.929 0.044
H26 #16 C23 #1 3.900 -0.024 0.017 -0.041 1.261 3.793 0.025
H26 #16 C24 #2 3.415 -0.006 0.091 -0.097 1.094 3.793 0.025
H26 #16 C28 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H26 #16 H25 #15 2.466 0.062 0.207 -0.145 2.227 2.970 0.022
H27 #17 C23 #1 3.420 -0.007 0.089 -0.096 1.076 3.793 0.025
H27 #17 C24 #2 3.889 -0.024 0.018 -0.042 1.283 3.793 0.025
H27 #17 C25 #3 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H27 #17 H26 #16 2.483 0.053 0.191 -0.138 2.213 2.970 0.022
H29 #18 C23 #1 4.051 -0.021 0.010 -0.032 1.215 3.793 0.025
H29 #18 C31 #9 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H29 #18 C32 #10 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025
H29 #18 N1 #11 2.646 0.527 0.935 -0.408 -8.315 3.563 0.030
H29 #18 C21 #13 3.409 -0.006 0.093 -0.099 1.096 3.793 0.025
H30 #19 C32 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H30 #19 C21 #13 3.889 -0.024 0.018 -0.042 1.283 3.793 0.025
H30 #19 C22 #14 3.420 -0.007 0.089 -0.096 1.076 3.793 0.025
H30 #19 H29 #18 2.463 0.064 0.210 -0.146 2.230 2.970 0.022
H31 #20 C29 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H31 #20 C21 #13 3.415 -0.006 0.091 -0.097 1.094 3.793 0.025
H31 #20 C22 #14 3.900 -0.024 0.017 -0.041 1.261 3.793 0.025
H31 #20 H30 #19 2.483 0.053 0.191 -0.138 2.213 2.970 0.022
H10 #21 C24 #2 3.327 -0.031 0.042 -0.073 2.995 3.403 0.031
H10 #21 C28 #6 2.555 0.481 0.882 -0.401 -5.736 3.403 0.031
H10 #21 C29 #7 2.555 0.481 0.882 -0.401 -5.736 3.403 0.031
H10 #21 C21 #13 3.327 -0.031 0.042 -0.073 2.995 3.403 0.031
H10 #21 H29 #18 2.355 0.041 0.169 -0.128 8.285 2.792 0.021
H1 #22 C24 #2 3.409 -0.006 0.093 -0.099 1.096 3.793 0.025
H1 #22 C25 #3 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025
H1 #22 C26 #4 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H1 #22 N1 #11 2.646 0.527 0.935 -0.408 -8.315 3.563 0.030
H1 #22 C22 #14 4.051 -0.021 0.010 -0.032 1.215 3.793 0.025
H1 #22 H27 #17 2.463 0.064 0.210 -0.146 2.230 2.970 0.022
H1 #22 H10 #21 2.355 0.041 0.169 -0.128 8.285 2.792 0.021
H2 #23 C29 #7 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025
H2 #23 C30 #8 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H2 #23 S1 #12 2.848 1.059 1.771 -0.712 -2.617 3.929 0.044
H2 #23 C22 #14 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
H2 #23 H31 #20 2.466 0.062 0.206 -0.145 2.227 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX 981051406
New Structure Name/Conformational Index: BODKOU
2 Subject-molecule DOMAINS found
DOMAIN 1 contains atoms 1 to 16
DOMAIN 2 contains atoms 17 to 37
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 4
PI PAIR ON SP2-N 6
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 19
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C10 #1 CR S11 #2 S C12 #3 C=N S13 #4 S
C14 #5 CR N15 #6 NR N16 #7 N=C C17 #8 CR
H8 #9 HC H9 #10 HC H10 #11 HC H13 #12 HC
H14 #13 HC H15 #14 HC H1 #15 HC H2 #16 HNR
N26 #17 N5B C27 #18 C5A S28 #19 STHI C29 #20 C5A
N30 #21 NC=N N18 #22 NC=O C19 #23 C=ON O20 #24 O=CN
C21 #25 C=N N22 #26 N=C O23 #27 OR H16 #28 HNCO
H17 #29 HNCO H18 #30 HC H19 #31 HC H20 #32 HC
H24 #33 HNCN H25 #34 HNCN C24 #35 CR C25 #36 C5B
H3 #37 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C10 #1 1 S11 #2 15 C12 #3 3 S13 #4 15
C14 #5 1 N15 #6 8 N16 #7 9 C17 #8 1
H8 #9 5 H9 #10 5 H10 #11 5 H13 #12 5
H14 #13 5 H15 #14 5 H1 #15 5 H2 #16 23
N26 #17 66 C27 #18 63 S28 #19 44 C29 #20 63
N30 #21 40 N18 #22 10 C19 #23 3 O20 #24 7
C21 #25 3 N22 #26 9 O23 #27 6 H16 #28 28
H17 #29 28 H18 #30 5 H19 #31 5 H20 #32 5
H24 #33 28 H25 #34 28 C24 #35 1 C25 #36 64
H3 #37 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C10 #1 0.000 S11 #2 0.000 C12 #3 0.000 S13 #4 0.000
C14 #5 0.000 N15 #6 0.000 N16 #7 0.000 C17 #8 0.000
H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000
H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.000
N26 #17 0.000 C27 #18 0.000 S28 #19 0.000 C29 #20 0.000
N30 #21 0.000 N18 #22 0.000 C19 #23 0.000 O20 #24 0.000
C21 #25 0.000 N22 #26 0.000 O23 #27 0.000 H16 #28 0.000
H17 #29 0.000 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000
H24 #33 0.000 H25 #34 0.000 C24 #35 0.000 C25 #36 0.000
H3 #37 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C10 #1 0.230 S11 #2 -0.371 C12 #3 0.732 S13 #4 -0.371
C14 #5 0.500 N15 #6 -0.577 N16 #7 -0.503 C17 #8 0.000
H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000
H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.360
N26 #17 -0.565 C27 #18 0.462 S28 #19 -0.080 C29 #20 -0.110
N30 #21 -0.884 N18 #22 -0.800 C19 #23 0.630 O20 #24 -0.570
C21 #25 0.536 N22 #26 -0.513 O23 #27 -0.217 H16 #28 0.370
H17 #29 0.370 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000
H24 #33 0.400 H25 #34 0.400 C24 #35 0.280 C25 #36 0.141
H3 #37 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.36917
Bond Stretching 1.93877
Angle Bending 13.43465
Out-of-Plane Bending -2.23423
Stretch-Bend 0.51517
Bond Torsion
Rotatable Bonds 2.26007
Ring Bonds 5.73467
Total Torsion 7.99474
Nonbonded
vdW Repulsion 36.25711
vdW Attraction -27.47075
Net vdW 8.78636
Electrostatic -7.06628
RMS gradient = 2.41E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C10 #1 S11 #2 1 15 0 1.803 1.805 -0.002 0.001 2.893
C10 #1 H8 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #1 H9 #10 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #1 H10 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
S11 #2 C12 #3 15 3 0 1.732 1.748 -0.016 0.065 3.536
C12 #3 S13 #4 3 15 0 1.742 1.748 -0.006 0.008 3.536
C12 #3 N16 #7 3 9 0 1.301 1.290 0.011 0.089 10.077
S13 #4 C14 #5 15 1 0 1.812 1.805 0.007 0.009 2.893
C14 #5 N15 #6 1 8 0 1.464 1.451 0.013 0.059 5.084
C14 #5 C17 #8 1 1 0 1.519 1.508 0.011 0.035 4.258
C14 #5 H1 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
N15 #6 N16 #7 8 9 0 1.366 1.342 0.024 0.183 4.581
N15 #6 H2 #16 8 23 0 1.022 1.019 0.003 0.004 6.490
C17 #8 H13 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C17 #8 H14 #13 1 5 0 1.096 1.093 0.003 0.003 4.766
C17 #8 H15 #14 1 5 0 1.096 1.093 0.003 0.004 4.766
N26 #17 C27 #18 66 63 0 1.307 1.313 -0.006 0.018 8.326
N26 #17 C25 #36 66 64 0 1.398 1.369 0.029 0.259 4.456
C27 #18 S28 #19 63 44 0 1.713 1.717 -0.004 0.004 3.589
C27 #18 N30 #21 63 40 0 1.343 1.348 -0.005 0.013 6.733
S28 #19 C29 #20 44 63 0 1.713 1.717 -0.004 0.004 3.589
C29 #20 C25 #36 63 64 0 1.385 1.377 0.008 0.030 7.118
C29 #20 H3 #37 63 5 0 1.081 1.080 0.001 0.001 5.531
N30 #21 H24 #33 40 28 0 1.014 1.018 -0.004 0.007 6.576
N30 #21 H25 #34 40 28 0 1.012 1.018 -0.006 0.016 6.576
N18 #22 C19 #23 10 3 0 1.371 1.369 0.002 0.003 5.829
N18 #22 H16 #28 10 28 0 1.014 1.015 -0.001 0.001 6.663
N18 #22 H17 #29 10 28 0 1.023 1.015 0.008 0.029 6.663
C19 #23 O20 #24 3 7 0 1.221 1.222 -0.001 0.001 12.950
C19 #23 C21 #25 3 3 1 1.529 1.489 0.040 0.473 4.418
C21 #25 N22 #26 3 9 0 1.306 1.290 0.016 0.174 10.077
C21 #25 C25 #36 3 64 1 1.465 1.431 0.034 0.409 5.288
N22 #26 O23 #27 9 6 0 1.403 1.395 0.008 0.020 4.491
O23 #27 C24 #35 6 1 0 1.424 1.418 0.006 0.012 5.047
H18 #30 C24 #35 5 1 0 1.094 1.093 0.001 0.001 4.766
H19 #31 C24 #35 5 1 0 1.094 1.093 0.001 0.001 4.766
H20 #32 C24 #35 5 1 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.9388
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S11 C10 #1 H8 15 1 5 0 110.844 109.609 1.235 0.019 0.576
S11 C10 #1 H9 15 1 5 0 110.811 109.609 1.202 0.018 0.576
S11 C10 #1 H10 15 1 5 0 109.138 109.609 -0.471 0.003 0.576
H8 C10 #1 H9 5 1 5 0 109.461 108.836 0.625 0.004 0.516
H8 C10 #1 H10 5 1 5 0 108.294 108.836 -0.542 0.003 0.516
H9 C10 #1 H10 5 1 5 0 108.218 108.836 -0.618 0.004 0.516
C10 S11 #2 C12 1 15 3 0 99.920 97.326 2.594 0.192 1.325
S11 C12 #3 S13 15 3 15 0 118.176 115.620 2.556 0.156 1.109
S11 C12 #3 N16 15 3 9 0 124.131 119.679 4.452 0.436 1.036
S13 C12 #3 N16 15 3 9 0 117.634 119.679 -2.045 0.096 1.036
C12 S13 #4 C14 3 15 1 0 88.513 97.326 -8.813 2.395 1.325
S13 C14 #5 N15 15 1 8 0 105.415 112.356 -6.941 1.240 1.120
S13 C14 #5 C17 15 1 1 0 111.353 107.397 3.956 0.248 0.743
S13 C14 #5 H1 15 1 5 0 108.365 109.609 -1.244 0.020 0.576
N15 C14 #5 C17 8 1 1 0 110.717 108.290 2.427 0.099 0.777
N15 C14 #5 H1 8 1 5 0 109.979 110.297 -0.318 0.001 0.653
C17 C14 #5 H1 1 1 5 0 110.851 110.549 0.302 0.001 0.636
C14 N15 #6 N16 1 8 9 0 115.507 114.240 1.267 0.041 1.182
C14 N15 #6 H2 1 8 23 0 111.377 109.062 2.315 0.088 0.763
N16 N15 #6 H2 9 8 23 0 112.118 108.864 3.254 0.189 0.832
C12 N16 #7 N15 3 9 8 0 111.013 108.822 2.191 0.144 1.386
C14 C17 #8 H13 1 1 5 0 111.067 110.549 0.518 0.004 0.636
C14 C17 #8 H14 1 1 5 0 110.574 110.549 0.025 0.000 0.636
C14 C17 #8 H15 1 1 5 0 112.147 110.549 1.598 0.035 0.636
H13 C17 #8 H14 5 1 5 0 107.359 108.836 -1.477 0.025 0.516
H13 C17 #8 H15 5 1 5 0 108.031 108.836 -0.805 0.007 0.516
H14 C17 #8 H15 5 1 5 0 107.463 108.836 -1.373 0.022 0.516
C27 N26 #17 C25 63 66 64 0 110.866 103.779 7.087 1.262 1.206
N26 C27 #18 S28 66 63 44 0 115.409 114.516 0.893 0.015 0.854
N26 C27 #18 N30 66 63 40 0 123.032 130.926 -7.894 1.355 0.940
S28 C27 #18 N30 44 63 40 0 121.549 125.881 -4.332 0.400 0.943
C27 S28 #19 C29 63 44 63 0 89.711 88.495 1.216 0.063 1.962
S28 C29 #20 C25 44 63 64 0 110.494 108.480 2.014 0.075 0.853
S28 C29 #20 H3 44 63 5 0 120.497 126.141 -5.644 0.285 0.393
C25 C29 #20 H3 64 63 5 0 129.007 131.721 -2.714 0.095 0.577
C27 N30 #21 H24 63 40 28 0 114.664 116.188 -1.524 0.034 0.670
C27 N30 #21 H25 63 40 28 0 117.377 116.188 1.189 0.021 0.670
H24 N30 #21 H25 28 40 28 0 113.922 109.160 4.762 0.269 0.560
C19 N18 #22 H16 3 10 28 0 116.274 120.277 -4.003 0.208 0.575
C19 N18 #22 H17 3 10 28 0 114.841 120.277 -5.436 0.387 0.575
H16 N18 #22 H17 28 10 28 0 115.011 115.630 -0.619 0.004 0.435
N18 C19 #23 O20 10 3 7 0 123.638 127.152 -3.514 0.252 0.907
N18 C19 #23 C21 10 3 3 1 115.115 110.421 4.694 0.527 1.129
O20 C19 #23 C21 7 3 3 1 121.233 117.024 4.209 0.346 0.919
C19 C21 #25 N22 3 3 9 1 122.139 115.704 6.435 0.910 1.050
C19 C21 #25 C25 3 3 64 2 120.000 118.840 1.160 0.026 0.880
N22 C21 #25 C25 9 3 64 1 117.849 117.060 0.789 0.014 1.053
C21 N22 #26 O23 3 9 6 0 112.621 106.872 5.749 1.098 1.579
N22 O23 #27 C24 9 6 1 0 108.156 106.496 1.660 0.097 1.628
O23 C24 #35 H18 6 1 5 0 110.243 108.577 1.666 0.047 0.781
O23 C24 #35 H19 6 1 5 0 110.244 108.577 1.667 0.047 0.781
O23 C24 #35 H20 6 1 5 0 108.360 108.577 -0.217 0.001 0.781
H18 C24 #35 H19 5 1 5 0 110.264 108.836 1.428 0.023 0.516
H18 C24 #35 H20 5 1 5 0 108.852 108.836 0.016 0.000 0.516
H19 C24 #35 H20 5 1 5 0 108.829 108.836 -0.007 0.000 0.516
N26 C25 #36 C29 66 64 63 0 113.506 111.621 1.885 0.080 1.038
N26 C25 #36 C21 66 64 3 1 121.459 121.821 -0.362 0.003 0.949
C29 C25 #36 C21 63 64 3 1 125.033 124.890 0.143 0.000 0.828
TOTAL ANGLE STRAIN ENERGY = 13.4346
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S11 C10 #1 H8 15 1 5 0 110.844 1.235 -0.002 -0.002 0.255
H8 C10 #1 S11 5 1 15 0 110.844 1.235 0.000 0.000 0.018
S11 C10 #1 H9 15 1 5 0 110.811 1.202 -0.002 -0.002 0.255
H9 C10 #1 S11 5 1 15 0 110.811 1.202 0.000 0.000 0.018
S11 C10 #1 H10 15 1 5 0 109.138 -0.471 -0.002 0.001 0.255
H10 C10 #1 S11 5 1 15 0 109.138 -0.471 0.000 0.000 0.018
H8 C10 #1 H9 5 1 5 0 109.461 0.625 0.000 0.000 0.115
H9 C10 #1 H8 5 1 5 0 109.461 0.625 0.000 0.000 0.115
H8 C10 #1 H10 5 1 5 0 108.294 -0.542 0.000 0.000 0.115
H10 C10 #1 H8 5 1 5 0 108.294 -0.542 0.000 0.000 0.115
H9 C10 #1 H10 5 1 5 0 108.218 -0.618 0.000 0.000 0.115
H10 C10 #1 H9 5 1 5 0 108.218 -0.618 0.000 0.000 0.115
C10 S11 #2 C12 1 15 3 0 99.920 2.594 -0.002 -0.004 0.300
C12 S11 #2 C10 3 15 1 0 99.920 2.594 -0.016 -0.031 0.300
S11 C12 #3 S13 15 3 15 0 118.176 2.556 -0.016 -0.050 0.500
S13 C12 #3 S11 15 3 15 0 118.176 2.556 -0.006 -0.018 0.500
S11 C12 #3 N16 15 3 9 0 124.131 4.452 -0.016 -0.088 0.500
N16 C12 #3 S11 9 3 15 0 124.131 4.452 0.011 0.038 0.300
S13 C12 #3 N16 15 3 9 0 117.634 -2.045 -0.006 0.015 0.500
N16 C12 #3 S13 9 3 15 0 117.634 -2.045 0.011 -0.017 0.300
C12 S13 #4 C14 3 15 1 0 88.513 -8.813 -0.006 0.038 0.300
C14 S13 #4 C12 1 15 3 0 88.513 -8.813 0.007 -0.044 0.300
S13 C14 #5 N15 15 1 8 0 105.415 -6.941 0.007 -0.058 0.500
N15 C14 #5 S13 8 1 15 0 105.415 -6.941 0.013 -0.067 0.300
S13 C14 #5 C17 15 1 1 0 111.353 3.956 0.007 0.014 0.217
C17 C14 #5 S13 1 1 15 0 111.353 3.956 0.011 0.015 0.139
S13 C14 #5 H1 15 1 5 0 108.365 -1.244 0.007 -0.005 0.255
H1 C14 #5 S13 5 1 15 0 108.365 -1.244 0.002 0.000 0.018
N15 C14 #5 C17 8 1 1 0 110.717 2.427 0.013 0.022 0.282
C17 C14 #5 N15 1 1 8 0 110.717 2.427 0.011 0.009 0.136
N15 C14 #5 H1 8 1 5 0 109.979 -0.318 0.013 -0.004 0.358
H1 C14 #5 N15 5 1 8 0 109.979 -0.318 0.002 0.000 0.027
C17 C14 #5 H1 1 1 5 0 110.851 0.302 0.011 0.002 0.227
H1 C14 #5 C17 5 1 1 0 110.851 0.302 0.002 0.000 0.070
C14 N15 #6 N16 1 8 9 0 115.507 1.267 0.013 0.012 0.300
N16 N15 #6 C14 9 8 1 0 115.507 1.267 0.024 0.023 0.300
C14 N15 #6 H2 1 8 23 0 111.377 2.315 0.013 0.023 0.309
H2 N15 #6 C14 23 8 1 0 111.377 2.315 0.003 0.002 0.135
N16 N15 #6 H2 9 8 23 0 112.118 3.254 0.024 0.059 0.300
H2 N15 #6 N16 23 8 9 0 112.118 3.254 0.003 0.002 0.100
C12 N16 #7 N15 3 9 8 0 111.013 2.191 0.011 0.018 0.300
N15 N16 #7 C12 8 9 3 0 111.013 2.191 0.024 0.040 0.300
C14 C17 #8 H13 1 1 5 0 111.067 0.518 0.011 0.003 0.227
H13 C17 #8 C14 5 1 1 0 111.067 0.518 0.003 0.000 0.070
C14 C17 #8 H14 1 1 5 0 110.574 0.025 0.011 0.000 0.227
H14 C17 #8 C14 5 1 1 0 110.574 0.025 0.003 0.000 0.070
C14 C17 #8 H15 1 1 5 0 112.147 1.598 0.011 0.010 0.227
H15 C17 #8 C14 5 1 1 0 112.147 1.598 0.003 0.001 0.070
H13 C17 #8 H14 5 1 5 0 107.359 -1.477 0.003 -0.001 0.115
H14 C17 #8 H13 5 1 5 0 107.359 -1.477 0.003 -0.001 0.115
H13 C17 #8 H15 5 1 5 0 108.031 -0.805 0.003 -0.001 0.115
H15 C17 #8 H13 5 1 5 0 108.031 -0.805 0.003 -0.001 0.115
H14 C17 #8 H15 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
H15 C17 #8 H14 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
C27 N26 #17 C25 63 66 64 0 110.866 7.087 -0.006 -0.021 0.213
C25 N26 #17 C27 64 66 63 0 110.866 7.087 0.029 -0.090 -0.173
N26 C27 #18 S28 66 63 44 0 115.409 0.893 -0.006 -0.005 0.365
S28 C27 #18 N26 44 63 66 0 115.409 0.893 -0.004 -0.005 0.542
N26 C27 #18 N30 66 63 40 0 123.032 -7.894 -0.006 0.033 0.300
N30 C27 #18 N26 40 63 66 0 123.032 -7.894 -0.005 0.031 0.300
S28 C27 #18 N30 44 63 40 0 121.549 -4.332 -0.004 0.020 0.500
N30 C27 #18 S28 40 63 44 0 121.549 -4.332 -0.005 0.017 0.300
C27 S28 #19 C29 63 44 63 0 89.711 1.216 -0.004 -0.007 0.591
C29 S28 #19 C27 63 44 63 0 89.711 1.216 -0.004 -0.007 0.591
S28 C29 #20 C25 44 63 64 0 110.494 2.014 -0.004 -0.011 0.581
C25 C29 #20 S28 64 63 44 0 110.494 2.014 0.008 0.017 0.426
S28 C29 #20 H3 44 63 5 0 120.497 -5.644 -0.004 0.024 0.446
H3 C29 #20 S28 5 63 44 0 120.497 -5.644 0.001 0.000 -0.015
C25 C29 #20 H3 64 63 5 0 129.007 -2.714 0.008 -0.019 0.370
H3 C29 #20 C25 5 63 64 0 129.007 -2.714 0.001 0.000 0.055
C27 N30 #21 H24 63 40 28 0 114.664 -1.524 -0.005 0.006 0.300
H24 N30 #21 C27 28 40 63 0 114.664 -1.524 -0.004 0.001 0.100
C27 N30 #21 H25 63 40 28 0 117.377 1.189 -0.005 -0.005 0.300
H25 N30 #21 C27 28 40 63 0 117.377 1.189 -0.006 -0.002 0.100
H24 N30 #21 H25 28 40 28 0 113.922 4.762 -0.004 -0.004 0.094
H25 N30 #21 H24 28 40 28 0 113.922 4.762 -0.006 -0.007 0.094
C19 N18 #22 H16 3 10 28 0 116.274 -4.003 0.002 -0.003 0.137
H16 N18 #22 C19 28 10 3 0 116.274 -4.003 -0.001 0.001 0.066
C19 N18 #22 H17 3 10 28 0 114.841 -5.436 0.002 -0.005 0.137
H17 N18 #22 C19 28 10 3 0 114.841 -5.436 0.008 -0.007 0.066
H16 N18 #22 H17 28 10 28 0 115.011 -0.619 -0.001 0.000 0.081
H17 N18 #22 H16 28 10 28 0 115.011 -0.619 0.008 -0.001 0.081
N18 C19 #23 O20 10 3 7 0 123.638 -3.514 0.002 -0.008 0.353
O20 C19 #23 N18 7 3 10 0 123.638 -3.514 -0.001 0.007 0.771
N18 C19 #23 C21 10 3 3 1 115.115 4.694 0.002 0.009 0.300
C21 C19 #23 N18 3 3 10 1 115.115 4.694 0.040 0.142 0.300
O20 C19 #23 C21 7 3 3 1 121.233 4.209 -0.001 -0.010 0.866
C21 C19 #23 O20 3 3 7 1 121.233 4.209 0.040 -0.039 -0.093
C19 C21 #25 N22 3 3 9 1 122.139 6.435 0.040 0.195 0.300
N22 C21 #25 C19 9 3 3 1 122.139 6.435 0.016 0.076 0.300
C19 C21 #25 C25 3 3 64 3 120.000 1.160 0.040 0.035 0.300
C25 C21 #25 C19 64 3 3 3 120.000 1.160 0.034 0.030 0.300
N22 C21 #25 C25 9 3 64 2 117.849 0.789 0.016 0.009 0.300
C25 C21 #25 N22 64 3 9 2 117.849 0.789 0.034 0.020 0.300
C21 N22 #26 O23 3 9 6 0 112.621 5.749 0.016 0.068 0.300
O23 N22 #26 C21 6 9 3 0 112.621 5.749 0.008 0.035 0.300
N22 O23 #27 C24 9 6 1 0 108.156 1.660 0.008 0.010 0.300
C24 O23 #27 N22 1 6 9 0 108.156 1.660 0.006 0.007 0.300
O23 C24 #35 H18 6 1 5 0 110.243 1.666 0.006 0.011 0.436
H18 C24 #35 O23 5 1 6 0 110.243 1.666 0.001 0.000 0.013
O23 C24 #35 H19 6 1 5 0 110.244 1.667 0.006 0.011 0.436
H19 C24 #35 O23 5 1 6 0 110.244 1.667 0.001 0.000 0.013
O23 C24 #35 H20 6 1 5 0 108.360 -0.217 0.006 -0.001 0.436
H20 C24 #35 O23 5 1 6 0 108.360 -0.217 0.000 0.000 0.013
H18 C24 #35 H19 5 1 5 0 110.264 1.428 0.001 0.001 0.115
H19 C24 #35 H18 5 1 5 0 110.264 1.428 0.001 0.001 0.115
H18 C24 #35 H20 5 1 5 0 108.852 0.016 0.001 0.000 0.115
H20 C24 #35 H18 5 1 5 0 108.852 0.016 0.000 0.000 0.115
H19 C24 #35 H20 5 1 5 0 108.829 -0.007 0.001 0.000 0.115
H20 C24 #35 H19 5 1 5 0 108.829 -0.007 0.000 0.000 0.115
N26 C25 #36 C29 66 64 63 0 113.506 1.885 0.029 0.011 0.078
C29 C25 #36 N26 63 64 66 0 113.506 1.885 0.008 0.006 0.171
N26 C25 #36 C21 66 64 3 1 121.459 -0.362 0.029 -0.008 0.300
C21 C25 #36 N26 3 64 66 1 121.459 -0.362 0.034 -0.009 0.300
C29 C25 #36 C21 63 64 3 1 125.033 0.143 0.008 0.001 0.300
C21 C25 #36 C29 3 64 63 1 125.033 0.143 0.034 0.004 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5152
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S11 C12 S13 N16 #7 15 3 15 9 -2.358 0.016 0.130
S11 C12 N16 S13 #4 15 3 9 15 2.512 0.018 0.130
S13 C12 N16 S11 #2 15 3 9 15 -2.346 0.016 0.130
C14 N15 N16 H2 #16 1 8 9 23 46.017 0.000 0.000
C14 N15 H2 N16 #7 1 8 23 9 -44.218 0.000 0.000
N16 N15 H2 C14 #5 9 8 23 1 44.507 0.000 0.000
N26 C27 S28 N30 #21 66 63 44 40 0.959 0.001 0.050
N26 C27 N30 S28 #19 66 63 40 44 -1.034 0.001 0.050
S28 C27 N30 N26 #17 44 63 40 66 1.017 0.001 0.050
S28 C29 C25 H3 #37 44 63 64 5 -0.492 0.000 0.014
S28 C29 H3 C25 #36 44 63 5 64 0.535 0.000 0.014
C25 C29 H3 S28 #19 64 63 5 44 -0.593 0.000 0.014
C27 N30 H24 H25 #34 63 40 28 28 -36.657 -0.206 -0.007
C27 N30 H25 H24 #33 63 40 28 28 37.661 -0.218 -0.007
H24 N30 H25 C27 #18 28 40 28 63 -36.409 -0.203 -0.007
C19 N18 H16 H17 #29 3 10 28 28 -37.027 -0.571 -0.019
C19 N18 H17 H16 #28 3 10 28 28 36.515 -0.555 -0.019
H16 N18 H17 C19 #23 28 10 28 3 -36.573 -0.557 -0.019
N18 C19 O20 C21 #25 10 3 7 3 1.226 0.004 0.130
N18 C19 C21 O20 #24 10 3 3 7 -1.127 0.004 0.130
O20 C19 C21 N18 #22 7 3 3 10 1.194 0.004 0.130
C19 C21 N22 C25 #36 3 3 9 64 -1.157 0.004 0.130
C19 C21 C25 N22 #26 3 3 64 9 1.131 0.004 0.130
N22 C21 C25 C19 #23 9 3 64 3 -1.108 0.003 0.130
N26 C25 C29 C21 #25 66 64 63 3 -0.435 0.000 0.040
N26 C25 C21 C29 #20 66 64 3 63 0.467 0.000 0.040
C29 C25 C21 N26 #17 63 64 3 66 -0.487 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.2342
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C10 S11 #2 C12 #3 S13 1 15 3 15 0 157.607 0.207 0.000 1.423 0.000
C10 S11 #2 C12 #3 N16 1 15 3 9 0 -25.243 0.259 0.000 1.423 0.000
S11 C12 #3 S13 #4 C14 15 3 15 1 0 172.689 0.023 0.000 1.423 0.000
S11 C12 #3 N16 #7 N15 15 3 9 8 0 179.442 0.002 0.000 16.000 0.000
C12 S11 #2 C10 #1 H8 3 15 1 5 0 -57.419 0.002 0.000 0.000 0.400
C12 S11 #2 C10 #1 H9 3 15 1 5 0 64.323 0.005 0.000 0.000 0.400
C12 S11 #2 C10 #1 H10 3 15 1 5 0 -176.605 0.003 0.000 0.000 0.400
C12 S13 #4 C14 #5 N15 3 15 1 8 5 10.273 0.312 0.000 0.000 0.336
C12 S13 #4 C14 #5 C17 3 15 1 1 0 130.392 0.371 0.000 0.000 0.400
C12 S13 #4 C14 #5 H1 3 15 1 5 0 -107.436 0.358 0.000 0.000 0.400
C12 N16 #7 N15 #6 C14 3 9 8 1 5 12.455 0.167 0.000 3.600 0.000
C12 N16 #7 N15 #6 H2 3 9 8 23 0 141.496 1.395 0.000 3.600 0.000
S13 C12 #3 N16 #7 N15 15 3 9 8 0 -3.393 0.056 0.000 16.000 0.000
S13 C14 #5 N15 #6 N16 15 1 8 9 5 -15.089 0.253 0.000 0.000 0.297
S13 C14 #5 N15 #6 H2 15 1 8 23 0 -144.492 0.220 0.000 -0.300 0.500
S13 C14 #5 C17 #8 H13 15 1 1 5 0 62.447 0.330 1.142 -0.644 0.367
S13 C14 #5 C17 #8 H14 15 1 1 5 0 -178.468 0.000 1.142 -0.644 0.367
S13 C14 #5 C17 #8 H15 15 1 1 5 0 -58.545 0.401 1.142 -0.644 0.367
C14 S13 #4 C12 #3 N16 1 15 3 9 5 -4.648 0.009 0.000 1.423 0.000
N15 C14 #5 C17 #8 H13 8 1 1 5 0 179.383 0.000 -0.744 -1.235 0.337
N15 C14 #5 C17 #8 H14 8 1 1 5 0 -61.532 -1.503 -0.744 -1.235 0.337
N15 C14 #5 C17 #8 H15 8 1 1 5 0 58.392 -1.462 -0.744 -1.235 0.337
N16 N15 #6 C14 #5 C17 9 8 1 1 0 -135.627 0.274 0.000 -0.300 0.500
N16 N15 #6 C14 #5 H1 9 8 1 5 0 101.526 0.104 0.000 -0.300 0.500
C17 C14 #5 N15 #6 H2 1 1 8 23 0 94.971 0.301 -0.428 0.323 0.280
H13 C17 #8 C14 #5 H1 5 1 1 5 0 -58.277 -0.785 0.284 -1.386 0.314
H14 C17 #8 C14 #5 H1 5 1 1 5 0 60.808 -0.845 0.284 -1.386 0.314
H15 C17 #8 C14 #5 H1 5 1 1 5 0 -179.268 0.000 0.284 -1.386 0.314
H1 C14 #5 N15 #6 H2 5 1 8 23 0 -27.877 -0.041 -0.152 -0.440 0.357
N26 C27 #18 S28 #19 C29 66 63 44 63 0 1.022 0.002 0.000 7.000 0.000
N26 C27 #18 N30 #21 H24 66 63 40 28 0 16.808 0.301 0.000 3.600 0.000
N26 C27 #18 N30 #21 H25 66 63 40 28 0 154.562 0.664 0.000 3.600 0.000
N26 C25 #36 C29 #20 S28 66 64 63 44 0 -0.202 0.000 0.000 7.000 0.000
N26 C25 #36 C29 #20 H3 66 64 63 5 0 -179.569 0.000 0.000 7.000 0.000
N26 C25 #36 C21 #25 C19 66 64 3 3 1 -174.684 0.021 0.000 2.500 0.000
N26 C25 #36 C21 #25 N22 66 64 3 9 1 4.037 0.012 0.000 2.500 0.000
C27 N26 #17 C25 #36 C29 63 66 64 63 0 0.950 0.002 0.000 7.000 0.000
C27 N26 #17 C25 #36 C21 63 66 64 3 0 -179.560 0.000 0.000 7.000 0.000
C27 S28 #19 C29 #20 C25 63 44 63 64 0 -0.418 0.000 0.000 7.000 0.000
C27 S28 #19 C29 #20 H3 63 44 63 5 0 179.011 0.002 0.000 7.000 0.000
S28 C27 #18 N26 #17 C25 44 63 66 64 0 -1.300 0.004 0.000 7.000 0.000
S28 C27 #18 N30 #21 H24 44 63 40 28 0 -161.979 0.345 0.000 3.600 0.000
S28 C27 #18 N30 #21 H25 44 63 40 28 0 -24.226 0.606 0.000 3.600 0.000
S28 C29 #20 C25 #36 C21 44 63 64 3 0 -179.672 0.000 0.000 7.000 0.000
C29 S28 #19 C27 #18 N30 63 44 63 40 0 179.896 0.000 0.000 7.000 0.000
C29 C25 #36 C21 #25 C19 63 64 3 3 1 4.746 0.017 0.000 2.500 0.000
C29 C25 #36 C21 #25 N22 63 64 3 9 1 -176.533 0.009 0.000 2.500 0.000
N30 C27 #18 N26 #17 C25 40 63 66 64 0 179.845 0.000 0.000 7.000 0.000
N18 C19 #23 C21 #25 N22 10 3 3 9 1 -58.353 0.435 0.000 0.600 0.000
N18 C19 #23 C21 #25 C25 10 3 3 64 1 120.312 0.447 0.000 0.600 0.000
C19 C21 #25 N22 #26 O23 3 3 9 6 0 -2.454 0.029 0.000 16.000 0.000
O20 C19 #23 N18 #22 H16 7 3 10 28 0 -157.219 0.659 1.435 4.975 -0.454
O20 C19 #23 N18 #22 H17 7 3 10 28 0 -18.792 1.560 1.435 4.975 -0.454
O20 C19 #23 C21 #25 N22 7 3 3 9 1 122.966 0.422 0.000 0.600 0.000
O20 C19 #23 C21 #25 C25 7 3 3 64 1 -58.370 0.435 0.000 0.600 0.000
C21 C19 #23 N18 #22 H16 3 3 10 28 2 24.136 1.003 0.000 6.000 0.000
C21 C19 #23 N18 #22 H17 3 3 10 28 2 162.562 0.539 0.000 6.000 0.000
C21 N22 #26 O23 #27 C24 3 9 6 1 0 -173.068 0.052 0.000 3.600 0.000
C21 C25 #36 C29 #20 H3 3 64 63 5 0 0.962 0.002 0.000 7.000 0.000
N22 O23 #27 C24 #35 H18 9 6 1 5 0 -61.089 0.000 0.000 0.000 0.200
N22 O23 #27 C24 #35 H19 9 6 1 5 0 60.879 0.000 0.000 0.000 0.200
N22 O23 #27 C24 #35 H20 9 6 1 5 0 179.881 0.000 0.000 0.000 0.200
O23 N22 #26 C21 #25 C25 6 9 3 64 0 178.854 0.006 0.000 16.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.9947
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
3.980 8.786 36.257 -27.471 -7.066 2.260
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S13 #4 C10 #1 4.332 -0.122 0.081 -0.203 -4.850 4.180 0.128
C14 #5 S11 #2 4.173 -0.128 0.131 -0.259 -10.940 4.180 0.128
N15 #6 C10 #1 4.254 -0.061 0.030 -0.091 -10.239 3.984 0.070
N15 #6 S11 #2 3.870 -0.077 0.393 -0.470 13.602 4.215 0.134
N16 #7 C10 #1 2.923 0.973 1.823 -0.849 -9.692 3.867 0.069
C17 #8 C12 #3 3.689 -0.050 0.166 -0.216 0.000 3.961 0.068
C17 #8 N16 #7 3.570 -0.045 0.189 -0.233 0.000 3.867 0.069
H8 #9 C12 #3 2.877 0.194 0.443 -0.249 0.000 3.633 0.027
H8 #9 S13 #4 4.392 -0.032 0.010 -0.043 0.000 3.929 0.044
H8 #9 N16 #7 2.943 0.060 0.249 -0.189 0.000 3.489 0.031
H9 #10 C12 #3 2.940 0.133 0.350 -0.217 0.000 3.633 0.027
H9 #10 N16 #7 2.753 0.233 0.522 -0.290 0.000 3.489 0.031
H10 #11 C12 #3 3.681 -0.027 0.023 -0.050 0.000 3.633 0.027
H13 #12 S13 #4 2.985 0.582 1.109 -0.527 0.000 3.929 0.044
H13 #12 N15 #6 3.410 -0.020 0.069 -0.089 0.000 3.667 0.028
H14 #13 S13 #4 3.733 -0.039 0.085 -0.124 0.000 3.929 0.044
H14 #13 N15 #6 2.730 0.475 0.850 -0.374 0.000 3.667 0.028
H15 #14 C12 #3 3.723 -0.027 0.020 -0.047 0.000 3.633 0.027
H15 #14 S13 #4 2.968 0.631 1.180 -0.548 0.000 3.929 0.044
H15 #14 N15 #6 2.729 0.477 0.851 -0.375 0.000 3.667 0.028
H15 #14 N16 #7 3.645 -0.029 0.018 -0.047 0.000 3.489 0.031
H1 #15 C12 #3 3.107 0.035 0.187 -0.152 0.000 3.633 0.027
H1 #15 N16 #7 2.995 0.035 0.203 -0.168 0.000 3.489 0.031
H1 #15 H13 #12 2.509 0.040 0.170 -0.129 0.000 2.970 0.022
H1 #15 H14 #13 2.517 0.037 0.163 -0.127 0.000 2.970 0.022
H1 #15 H15 #14 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022
H2 #16 C12 #3 3.015 -0.017 0.101 -0.118 21.414 3.299 0.033
H2 #16 C17 #8 2.965 -0.012 0.115 -0.127 0.000 3.276 0.033
H2 #16 H14 #13 2.891 -0.020 0.013 -0.034 0.000 2.792 0.021
H2 #16 H1 #15 2.263 0.100 0.265 -0.166 0.000 2.792 0.021
N30 #21 C29 #20 3.736 -0.042 0.190 -0.232 6.396 4.055 0.068
N18 #22 C10 #1 4.122 -0.064 0.036 -0.100 -14.645 3.914 0.070
N18 #22 S11 #2 4.695 -0.091 0.027 -0.118 20.771 4.162 0.130
N18 #22 C12 #3 3.709 -0.058 0.148 -0.206 -51.725 3.938 0.070
N18 #22 S13 #4 4.530 -0.106 0.043 -0.149 21.518 4.162 0.130
N18 #22 C14 #5 4.064 -0.066 0.043 -0.109 -32.288 3.914 0.070
N18 #22 N15 #6 3.056 0.760 1.533 -0.773 49.357 3.962 0.072
N18 #22 N16 #7 3.025 0.555 1.233 -0.678 43.460 3.841 0.072
N18 #22 C17 #8 4.153 -0.062 0.032 -0.095 0.000 3.914 0.070
N18 #22 H8 #9 3.278 -0.018 0.085 -0.102 0.000 3.563 0.030
N18 #22 H15 #14 3.509 -0.030 0.036 -0.066 0.000 3.563 0.030
N18 #22 C29 #20 4.049 -0.068 0.069 -0.137 7.129 4.055 0.068
C19 #23 C10 #1 4.296 -0.056 0.024 -0.080 11.072 3.961 0.068
C19 #23 S11 #2 4.702 -0.093 0.029 -0.123 -16.332 4.198 0.129
C19 #23 C12 #3 3.937 -0.068 0.079 -0.146 38.406 3.984 0.068
C19 #23 S13 #4 4.507 -0.111 0.052 -0.163 -17.033 4.198 0.129
C19 #23 C14 #5 4.453 -0.048 0.015 -0.063 23.230 3.961 0.068
C19 #23 N15 #6 3.807 -0.062 0.133 -0.195 -31.298 4.006 0.070
C19 #23 N16 #7 3.691 -0.060 0.135 -0.195 -28.130 3.892 0.069
C19 #23 C17 #8 4.350 -0.053 0.020 -0.073 0.000 3.961 0.068
C19 #23 H8 #9 3.327 -0.015 0.083 -0.097 0.000 3.633 0.027
C19 #23 H15 #14 3.466 -0.025 0.050 -0.075 0.000 3.633 0.027
C19 #23 N26 #17 3.883 -0.066 0.055 -0.120 -22.552 3.823 0.067
C19 #23 S28 #19 4.724 -0.091 0.028 -0.119 -3.506 4.198 0.129
C19 #23 C29 #20 3.032 1.230 2.166 -0.936 -5.600 4.095 0.067
O20 #24 C10 #1 3.744 -0.067 0.067 -0.134 -11.475 3.747 0.067
O20 #24 S11 #2 3.890 -0.106 0.182 -0.288 17.825 4.040 0.113
O20 #24 C12 #3 3.390 -0.013 0.252 -0.265 -40.282 3.776 0.066
O20 #24 S13 #4 3.892 -0.107 0.181 -0.287 17.813 4.040 0.113
O20 #24 C14 #5 4.325 -0.042 0.010 -0.052 -21.631 3.747 0.067
O20 #24 N15 #6 3.908 -0.065 0.048 -0.113 27.593 3.805 0.067
O20 #24 N16 #7 3.553 -0.070 0.103 -0.173 26.425 3.655 0.072
O20 #24 H8 #9 2.852 0.024 0.203 -0.180 0.000 3.280 0.036
O20 #24 H15 #14 3.554 -0.030 0.013 -0.043 0.000 3.280 0.036
O20 #24 S28 #19 4.824 -0.059 0.011 -0.070 3.107 4.040 0.113
O20 #24 C29 #20 3.144 0.340 0.847 -0.506 6.519 3.916 0.061
C21 #25 C27 #18 3.608 0.016 0.321 -0.305 16.864 4.095 0.067
C21 #25 S28 #19 3.981 -0.113 0.253 -0.366 -2.649 4.198 0.129
N22 #26 N26 #17 2.806 0.991 1.861 -0.870 25.288 3.709 0.071
N22 #26 C27 #18 4.095 -0.065 0.051 -0.117 -18.990 4.015 0.066
N22 #26 S28 #19 4.894 -0.069 0.013 -0.082 2.756 4.127 0.126
N22 #26 C29 #20 3.670 -0.034 0.205 -0.239 3.778 4.015 0.066
N22 #26 N18 #22 3.033 0.533 1.199 -0.666 33.158 3.841 0.072
N22 #26 O20 #24 3.425 -0.056 0.163 -0.219 20.958 3.655 0.072
O23 #27 N15 #6 4.417 -0.043 0.011 -0.054 9.308 3.827 0.069
O23 #27 C17 #8 3.878 -0.066 0.047 -0.113 0.000 3.771 0.068
O23 #27 H15 #14 2.984 -0.007 0.136 -0.143 0.000 3.325 0.035
O23 #27 N18 #22 2.790 1.195 2.147 -0.952 20.297 3.742 0.071
O23 #27 C19 #23 2.659 2.374 3.717 -1.343 -12.567 3.799 0.067
O23 #27 O20 #24 3.580 -0.075 0.063 -0.138 11.316 3.526 0.076
H16 #28 C21 #25 2.558 0.320 0.661 -0.341 18.939 3.299 0.033
H16 #28 O23 #27 2.300 -0.014 0.046 -0.060 -11.345 2.469 0.019
H17 #29 C10 #1 3.559 -0.027 0.011 -0.038 7.830 3.276 0.033
H17 #29 C12 #3 2.825 0.040 0.220 -0.180 31.282 3.299 0.033
H17 #29 C14 #5 3.282 -0.033 0.032 -0.065 18.438 3.276 0.033
H17 #29 N15 #6 2.144 0.086 0.222 -0.136 -32.316 2.657 0.017
H17 #29 N16 #7 2.014 0.139 0.307 -0.168 -29.943 2.561 0.018
H17 #29 H8 #9 2.924 -0.020 0.012 -0.031 0.000 2.792 0.021
H17 #29 H2 #16 2.715 -0.020 0.013 -0.034 15.999 2.614 0.022
H17 #29 O20 #24 2.499 -0.019 0.014 -0.033 -20.604 2.443 0.019
H17 #29 C21 #25 3.352 -0.032 0.027 -0.059 14.520 3.299 0.033
H18 #30 C21 #25 3.802 -0.025 0.015 -0.041 0.000 3.633 0.027
H18 #30 N22 #26 2.554 0.659 1.127 -0.469 0.000 3.489 0.031
H19 #31 C21 #25 3.732 -0.027 0.019 -0.046 0.000 3.633 0.027
H19 #31 N22 #26 2.553 0.664 1.134 -0.471 0.000 3.489 0.031
H20 #32 C17 #8 3.828 -0.025 0.013 -0.037 0.000 3.599 0.028
H20 #32 N22 #26 3.238 -0.022 0.080 -0.101 0.000 3.489 0.031
H24 #33 N26 #17 2.502 -0.018 0.017 -0.036 -22.066 2.494 0.018
H25 #34 S28 #19 2.804 -0.030 0.028 -0.058 -2.793 2.793 0.030
C24 #35 C17 #8 4.377 -0.051 0.017 -0.068 0.000 3.938 0.068
C24 #35 H15 #14 3.631 -0.028 0.025 -0.053 0.000 3.599 0.028
C24 #35 N18 #22 4.144 -0.063 0.033 -0.096 -17.735 3.914 0.070
C24 #35 C19 #23 4.076 -0.065 0.047 -0.112 14.196 3.961 0.068
C24 #35 C21 #25 3.470 0.028 0.349 -0.321 10.620 3.961 0.068
C24 #35 H16 #28 3.500 -0.029 0.014 -0.043 9.690 3.276 0.033
C25 #36 N30 #21 3.515 0.051 0.395 -0.344 -8.720 4.055 0.068
C25 #36 N18 #22 3.582 0.012 0.316 -0.305 -7.747 4.055 0.068
C25 #36 O20 #24 3.113 0.403 0.943 -0.540 -6.338 3.916 0.061
C25 #36 O23 #27 3.621 -0.038 0.179 -0.216 -2.079 3.936 0.063
C25 #36 C24 #35 4.659 -0.044 0.012 -0.055 2.788 4.075 0.067
H3 #37 N26 #17 3.374 -0.034 0.033 -0.066 -6.168 3.368 0.034
H3 #37 C27 #18 3.475 -0.013 0.074 -0.087 4.898 3.793 0.025
H3 #37 N18 #22 3.835 -0.025 0.011 -0.037 -10.258 3.563 0.030
H3 #37 C19 #23 2.860 0.213 0.472 -0.259 10.783 3.633 0.027
H3 #37 O20 #24 2.662 0.166 0.447 -0.281 -10.469 3.280 0.036
H3 #37 C21 #25 2.928 0.143 0.366 -0.223 6.723 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-BROMO-2-(2-PYRIDYLIMINOMETHYL)PHENOL 981051406
New Structure Name/Conformational Index: BSALAP01
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR O1 #2 OC=C N1 #3 N=C N2 #4 NPYD
C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB
C5 #9 CB C6 #10 CB C7 #11 C=N C8 #12 CB
C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB
H1 #17 HOCC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 O1 #2 6 N1 #3 9 N2 #4 38
C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37
C5 #9 37 C6 #10 37 C7 #11 3 C8 #12 37
C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37
H1 #17 29 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.111 O1 #2 -0.532 N1 #3 -0.629 N2 #4 -0.620
C1 #5 -0.150 C2 #6 0.111 C3 #7 -0.150 C4 #8 -0.150
C5 #9 0.083 C6 #10 0.086 C7 #11 0.304 C8 #12 0.489
C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 0.160
H1 #17 0.450 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150
H5 #21 0.060 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150
H9 #25 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 6.84069
Bond Stretching 2.08356
Angle Bending 3.69628
Out-of-Plane Bending 0.00928
Stretch-Bend 0.67161
Bond Torsion
Rotatable Bonds 0.74195
Ring Bonds 0.02002
Total Torsion 0.76197
Nonbonded
vdW Repulsion 66.65932
vdW Attraction -29.50836
Net vdW 37.15096
Electrostatic -37.53298
RMS gradient = 3.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C2 #6 13 37 0 1.891 1.891 0.000 0.000 3.031
O1 #2 C5 #9 6 37 0 1.368 1.376 -0.008 0.028 5.614
O1 #2 H1 #17 6 29 0 0.984 0.973 0.011 0.063 7.839
N1 #3 C7 #11 9 3 0 1.296 1.290 0.006 0.029 10.077
N1 #3 C8 #12 9 37 1 1.403 1.393 0.010 0.039 5.529
N2 #4 C8 #12 38 37 0 1.350 1.333 0.017 0.119 5.737
N2 #4 C12 #16 38 37 0 1.351 1.333 0.018 0.136 5.737
C1 #5 C2 #6 37 37 0 1.395 1.374 0.021 0.177 5.573
C1 #5 C6 #10 37 37 0 1.399 1.374 0.025 0.231 5.573
C1 #5 H2 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C2 #6 C3 #7 37 37 0 1.395 1.374 0.021 0.175 5.573
C3 #7 C4 #8 37 37 0 1.396 1.374 0.022 0.178 5.573
C3 #7 H3 #19 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #8 C5 #9 37 37 0 1.393 1.374 0.019 0.135 5.573
C4 #8 H4 #20 37 5 0 1.087 1.084 0.003 0.003 5.306
C5 #9 C6 #10 37 37 0 1.401 1.374 0.027 0.273 5.573
C6 #10 C7 #11 37 3 1 1.479 1.457 0.022 0.144 4.488
C7 #11 H5 #21 3 5 0 1.106 1.101 0.005 0.009 4.650
C8 #12 C9 #13 37 37 0 1.388 1.374 0.014 0.078 5.573
C9 #13 C10 #14 37 37 0 1.392 1.374 0.018 0.127 5.573
C9 #13 H6 #22 37 5 0 1.084 1.084 0.000 0.000 5.306
C10 #14 C11 #15 37 37 0 1.389 1.374 0.015 0.085 5.573
C10 #14 H7 #23 37 5 0 1.086 1.084 0.002 0.002 5.306
C11 #15 C12 #16 37 37 0 1.385 1.374 0.011 0.048 5.573
C11 #15 H8 #24 37 5 0 1.084 1.084 0.000 0.000 5.306
C12 #16 H9 #25 37 5 0 1.086 1.084 0.002 0.002 5.306
TOTAL BOND STRAIN ENERGY = 2.0836
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C5 O1 #2 H1 37 6 29 0 106.879 105.409 1.470 0.034 0.726
C7 N1 #3 C8 3 9 37 1 117.515 111.663 5.852 0.853 1.185
C8 N2 #4 C12 37 38 37 0 117.029 115.406 1.623 0.062 1.085
C2 C1 #5 C6 37 37 37 0 119.384 119.977 -0.593 0.005 0.669
C2 C1 #5 H2 37 37 5 0 120.062 120.571 -0.509 0.003 0.563
C6 C1 #5 H2 37 37 5 0 120.553 120.571 -0.018 0.000 0.563
BR1 C2 #6 C1 13 37 37 0 119.601 118.117 1.484 0.044 0.917
BR1 C2 #6 C3 13 37 37 0 119.607 118.117 1.490 0.044 0.917
C1 C2 #6 C3 37 37 37 0 120.792 119.977 0.815 0.010 0.669
C2 C3 #7 C4 37 37 37 0 119.739 119.977 -0.238 0.001 0.669
C2 C3 #7 H3 37 37 5 0 120.816 120.571 0.245 0.001 0.563
C4 C3 #7 H3 37 37 5 0 119.444 120.571 -1.127 0.016 0.563
C3 C4 #8 C5 37 37 37 0 119.821 119.977 -0.156 0.000 0.669
C3 C4 #8 H4 37 37 5 0 120.291 120.571 -0.280 0.001 0.563
C5 C4 #8 H4 37 37 5 0 119.888 120.571 -0.683 0.006 0.563
O1 C5 #9 C4 6 37 37 0 116.629 116.495 0.134 0.000 0.968
O1 C5 #9 C6 6 37 37 0 122.946 116.495 6.451 0.843 0.968
C4 C5 #9 C6 37 37 37 0 120.425 119.977 0.448 0.003 0.669
C1 C6 #10 C5 37 37 37 0 119.839 119.977 -0.138 0.000 0.669
C1 C6 #10 C7 37 37 3 1 117.996 114.475 3.521 0.212 0.798
C5 C6 #10 C7 37 37 3 1 122.165 114.475 7.690 0.979 0.798
N1 C7 #11 C6 9 3 37 1 121.150 119.569 1.581 0.054 0.997
N1 C7 #11 H5 9 3 5 0 122.588 119.491 3.097 0.128 0.623
C6 C7 #11 H5 37 3 5 1 116.260 116.400 -0.140 0.000 0.564
N1 C8 #12 N2 9 37 38 1 118.139 117.591 0.548 0.007 1.137
N1 C8 #12 C9 9 37 37 1 118.962 121.003 -2.041 0.090 0.974
N2 C8 #12 C9 38 37 37 0 122.863 126.139 -3.276 0.143 0.596
C8 C9 #13 C10 37 37 37 0 118.940 119.977 -1.037 0.016 0.669
C8 C9 #13 H6 37 37 5 0 120.185 120.571 -0.386 0.002 0.563
C10 C9 #13 H6 37 37 5 0 120.875 120.571 0.304 0.001 0.563
C9 C10 #14 C11 37 37 37 0 119.117 119.977 -0.860 0.011 0.669
C9 C10 #14 H7 37 37 5 0 120.304 120.571 -0.267 0.001 0.563
C11 C10 #14 H7 37 37 5 0 120.579 120.571 0.008 0.000 0.563
C10 C11 #15 C12 37 37 37 0 118.073 119.977 -1.904 0.054 0.669
C10 C11 #15 H8 37 37 5 0 121.165 120.571 0.594 0.004 0.563
C12 C11 #15 H8 37 37 5 0 120.761 120.571 0.190 0.000 0.563
N2 C12 #16 C11 38 37 37 0 123.975 126.139 -2.164 0.062 0.596
N2 C12 #16 H9 38 37 5 0 115.138 115.588 -0.450 0.003 0.693
C11 C12 #16 H9 37 37 5 0 120.887 120.571 0.316 0.001 0.563
TOTAL ANGLE STRAIN ENERGY = 3.6963
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C5 O1 #2 H1 37 6 29 0 106.879 1.470 -0.008 -0.007 0.241
H1 O1 #2 C5 29 6 37 0 106.879 1.470 0.011 0.005 0.130
C7 N1 #3 C8 3 9 37 2 117.515 5.852 0.006 0.028 0.300
C8 N1 #3 C7 37 9 3 2 117.515 5.852 0.010 0.044 0.300
C8 N2 #4 C12 37 38 37 0 117.029 1.623 0.017 -0.024 -0.342
C12 N2 #4 C8 37 38 37 0 117.029 1.623 0.018 -0.026 -0.342
C2 C1 #5 C6 37 37 37 0 119.384 -0.593 0.021 0.013 -0.411
C6 C1 #5 C2 37 37 37 0 119.384 -0.593 0.025 0.015 -0.411
C2 C1 #5 H2 37 37 5 0 120.062 -0.509 0.021 -0.007 0.250
H2 C1 #5 C2 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279
C6 C1 #5 H2 37 37 5 0 120.553 -0.018 0.025 0.000 0.250
H2 C1 #5 C6 5 37 37 0 120.553 -0.018 0.003 0.000 0.279
BR1 C2 #6 C1 13 37 37 0 119.601 1.484 0.000 0.000 0.500
C1 C2 #6 BR1 37 37 13 0 119.601 1.484 0.021 0.024 0.300
BR1 C2 #6 C3 13 37 37 0 119.607 1.490 0.000 0.000 0.500
C3 C2 #6 BR1 37 37 13 0 119.607 1.490 0.021 0.024 0.300
C1 C2 #6 C3 37 37 37 0 120.792 0.815 0.021 -0.018 -0.411
C3 C2 #6 C1 37 37 37 0 120.792 0.815 0.021 -0.018 -0.411
C2 C3 #7 C4 37 37 37 0 119.739 -0.238 0.021 0.005 -0.411
C4 C3 #7 C2 37 37 37 0 119.739 -0.238 0.022 0.005 -0.411
C2 C3 #7 H3 37 37 5 0 120.816 0.245 0.021 0.003 0.250
H3 C3 #7 C2 5 37 37 0 120.816 0.245 0.003 0.001 0.279
C4 C3 #7 H3 37 37 5 0 119.444 -1.127 0.022 -0.015 0.250
H3 C3 #7 C4 5 37 37 0 119.444 -1.127 0.003 -0.002 0.279
C3 C4 #8 C5 37 37 37 0 119.821 -0.156 0.022 0.003 -0.411
C5 C4 #8 C3 37 37 37 0 119.821 -0.156 0.019 0.003 -0.411
C3 C4 #8 H4 37 37 5 0 120.291 -0.280 0.022 -0.004 0.250
H4 C4 #8 C3 5 37 37 0 120.291 -0.280 0.003 -0.001 0.279
C5 C4 #8 H4 37 37 5 0 119.888 -0.683 0.019 -0.008 0.250
H4 C4 #8 C5 5 37 37 0 119.888 -0.683 0.003 -0.001 0.279
O1 C5 #9 C4 6 37 37 0 116.629 0.134 -0.008 -0.002 0.830
C4 C5 #9 O1 37 37 6 0 116.629 0.134 0.019 0.002 0.339
O1 C5 #9 C6 6 37 37 0 122.946 6.451 -0.008 -0.110 0.830
C6 C5 #9 O1 37 37 6 0 122.946 6.451 0.027 0.147 0.339
C4 C5 #9 C6 37 37 37 0 120.425 0.448 0.019 -0.009 -0.411
C6 C5 #9 C4 37 37 37 0 120.425 0.448 0.027 -0.012 -0.411
C1 C6 #10 C5 37 37 37 0 119.839 -0.138 0.025 0.004 -0.411
C5 C6 #10 C1 37 37 37 0 119.839 -0.138 0.027 0.004 -0.411
C1 C6 #10 C7 37 37 3 1 117.996 3.521 0.025 0.047 0.217
C7 C6 #10 C1 3 37 37 1 117.996 3.521 0.022 0.034 0.179
C5 C6 #10 C7 37 37 3 1 122.165 7.690 0.027 0.112 0.217
C7 C6 #10 C5 3 37 37 1 122.165 7.690 0.022 0.074 0.179
N1 C7 #11 C6 9 3 37 2 121.150 1.581 0.006 0.008 0.300
C6 C7 #11 N1 37 3 9 2 121.150 1.581 0.022 0.026 0.300
N1 C7 #11 H5 9 3 5 0 122.588 3.097 0.006 0.033 0.669
H5 C7 #11 N1 5 3 9 0 122.588 3.097 0.005 0.001 0.037
C6 C7 #11 H5 37 3 5 2 116.260 -0.140 0.022 -0.002 0.300
H5 C7 #11 C6 5 3 37 2 116.260 -0.140 0.005 0.000 0.100
N1 C8 #12 N2 9 37 38 1 118.139 0.548 0.010 0.004 0.300
N2 C8 #12 N1 38 37 9 1 118.139 0.548 0.017 0.007 0.300
N1 C8 #12 C9 9 37 37 1 118.962 -2.041 0.010 -0.015 0.300
C9 C8 #12 N1 37 37 9 1 118.962 -2.041 0.014 -0.022 0.300
N2 C8 #12 C9 38 37 37 0 122.863 -3.276 0.017 0.066 -0.466
C9 C8 #12 N2 37 37 38 0 122.863 -3.276 0.014 0.049 -0.424
C8 C9 #13 C10 37 37 37 0 118.940 -1.037 0.014 0.015 -0.411
C10 C9 #13 C8 37 37 37 0 118.940 -1.037 0.018 0.019 -0.411
C8 C9 #13 H6 37 37 5 0 120.185 -0.386 0.014 -0.003 0.250
H6 C9 #13 C8 5 37 37 0 120.185 -0.386 0.000 0.000 0.279
C10 C9 #13 H6 37 37 5 0 120.875 0.304 0.018 0.003 0.250
H6 C9 #13 C10 5 37 37 0 120.875 0.304 0.000 0.000 0.279
C9 C10 #14 C11 37 37 37 0 119.117 -0.860 0.018 0.016 -0.411
C11 C10 #14 C9 37 37 37 0 119.117 -0.860 0.015 0.013 -0.411
C9 C10 #14 H7 37 37 5 0 120.304 -0.267 0.018 -0.003 0.250
H7 C10 #14 C9 5 37 37 0 120.304 -0.267 0.002 0.000 0.279
C11 C10 #14 H7 37 37 5 0 120.579 0.008 0.015 0.000 0.250
H7 C10 #14 C11 5 37 37 0 120.579 0.008 0.002 0.000 0.279
C10 C11 #15 C12 37 37 37 0 118.073 -1.904 0.015 0.029 -0.411
C12 C11 #15 C10 37 37 37 0 118.073 -1.904 0.011 0.022 -0.411
C10 C11 #15 H8 37 37 5 0 121.165 0.594 0.015 0.006 0.250
H8 C11 #15 C10 5 37 37 0 121.165 0.594 0.000 0.000 0.279
C12 C11 #15 H8 37 37 5 0 120.761 0.190 0.011 0.001 0.250
H8 C11 #15 C12 5 37 37 0 120.761 0.190 0.000 0.000 0.279
N2 C12 #16 C11 38 37 37 0 123.975 -2.164 0.018 0.047 -0.466
C11 C12 #16 N2 37 37 38 0 123.975 -2.164 0.011 0.025 -0.424
N2 C12 #16 H9 38 37 5 0 115.138 -0.450 0.018 -0.008 0.389
H9 C12 #16 N2 5 37 38 0 115.138 -0.450 0.002 -0.001 0.267
C11 C12 #16 H9 37 37 5 0 120.887 0.316 0.011 0.002 0.250
H9 C12 #16 C11 5 37 37 0 120.887 0.316 0.002 0.001 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.6716
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 H2 #18 37 37 37 5 0.000 0.000 0.015
C2 C1 H2 C6 #10 37 37 5 37 0.000 0.000 0.015
C6 C1 H2 C2 #6 37 37 5 37 0.000 0.000 0.015
BR1 C2 C1 C3 #7 13 37 37 37 0.000 0.000 0.035
BR1 C2 C3 C1 #5 13 37 37 37 0.000 0.000 0.035
C1 C2 C3 BR1 #1 37 37 37 13 0.000 0.000 0.035
C2 C3 C4 H3 #19 37 37 37 5 -0.059 0.000 0.015
C2 C3 H3 C4 #8 37 37 5 37 0.059 0.000 0.015
C4 C3 H3 C2 #6 37 37 5 37 -0.059 0.000 0.015
C3 C4 C5 H4 #20 37 37 37 5 -0.081 0.000 0.015
C3 C4 H4 C5 #9 37 37 5 37 0.081 0.000 0.015
C5 C4 H4 C3 #7 37 37 5 37 -0.081 0.000 0.015
O1 C5 C4 C6 #10 6 37 37 37 -0.078 0.000 0.048
O1 C5 C6 C4 #8 6 37 37 37 0.083 0.000 0.048
C4 C5 C6 O1 #2 37 37 37 6 -0.080 0.000 0.048
C1 C6 C5 C7 #11 37 37 37 3 0.000 0.000 0.027
C1 C6 C7 C5 #9 37 37 3 37 0.000 0.000 0.027
C5 C6 C7 C1 #5 37 37 3 37 0.000 0.000 0.027
N1 C7 C6 H5 #21 9 3 37 5 0.439 0.000 0.081
N1 C7 H5 C6 #10 9 3 5 37 -0.446 0.000 0.081
C6 C7 H5 N1 #3 37 3 5 9 0.419 0.000 0.081
N1 C8 N2 C9 #13 9 37 38 37 -1.841 0.003 0.035
N1 C8 C9 N2 #4 9 37 37 38 1.856 0.003 0.035
N2 C8 C9 N1 #3 38 37 37 9 -1.933 0.003 0.035
C8 C9 C10 H6 #22 37 37 37 5 -0.068 0.000 0.015
C8 C9 H6 C10 #14 37 37 5 37 0.069 0.000 0.015
C10 C9 H6 C8 #12 37 37 5 37 -0.069 0.000 0.015
C9 C10 C11 H7 #23 37 37 37 5 -0.231 0.000 0.015
C9 C10 H7 C11 #15 37 37 5 37 0.234 0.000 0.015
C11 C10 H7 C9 #13 37 37 5 37 -0.235 0.000 0.015
C10 C11 C12 H8 #24 37 37 37 5 -0.215 0.000 0.015
C10 C11 H8 C12 #16 37 37 5 37 0.221 0.000 0.015
C12 C11 H8 C10 #14 37 37 5 37 -0.220 0.000 0.015
N2 C12 C11 H9 #25 38 37 37 5 0.098 0.000 0.046
N2 C12 H9 C11 #15 38 37 5 37 -0.090 0.000 0.046
C11 C12 H9 N2 #4 37 37 5 38 0.095 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0093
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C2 #6 C1 #5 C6 13 37 37 37 0 -179.957 0.000 0.000 7.000 0.000
BR1 C2 #6 C1 #5 H2 13 37 37 5 0 0.052 0.000 0.000 7.000 0.000
BR1 C2 #6 C3 #7 C4 13 37 37 37 0 -179.973 0.000 0.000 7.000 0.000
BR1 C2 #6 C3 #7 H3 13 37 37 5 0 -0.042 0.000 0.000 7.000 0.000
O1 C5 #9 C4 #8 C3 6 37 37 37 0 179.824 0.000 0.000 7.000 0.000
O1 C5 #9 C4 #8 H4 6 37 37 5 0 -0.083 0.000 0.000 7.000 0.000
O1 C5 #9 C6 #10 C1 6 37 37 37 0 -179.748 0.000 0.000 7.000 0.000
O1 C5 #9 C6 #10 C7 6 37 37 3 0 0.284 0.000 0.000 7.000 0.000
N1 C7 #11 C6 #10 C1 9 3 37 37 1 -178.814 0.001 0.000 2.500 0.000
N1 C7 #11 C6 #10 C5 9 3 37 37 1 1.154 0.001 0.000 2.500 0.000
N1 C8 #12 N2 #4 C12 9 37 38 37 0 178.381 0.006 0.000 7.000 0.000
N1 C8 #12 C9 #13 C10 9 37 37 37 0 -178.513 0.005 0.000 7.000 0.000
N1 C8 #12 C9 #13 H6 9 37 37 5 0 1.409 0.004 0.000 7.000 0.000
N2 C8 #12 N1 #3 C7 38 37 9 3 1 27.717 0.389 0.000 1.800 0.000
N2 C8 #12 C9 #13 C10 38 37 37 37 0 -0.722 0.001 0.000 7.000 0.000
N2 C8 #12 C9 #13 H6 38 37 37 5 0 179.199 0.001 0.000 7.000 0.000
N2 C12 #16 C11 #15 C10 38 37 37 37 0 -0.197 0.000 0.000 7.000 0.000
N2 C12 #16 C11 #15 H8 38 37 37 5 0 -179.947 0.000 0.000 7.000 0.000
C1 C2 #6 C3 #7 C4 37 37 37 37 0 0.048 0.000 0.000 7.000 0.000
C1 C2 #6 C3 #7 H3 37 37 37 5 0 179.980 0.000 0.000 7.000 0.000
C1 C6 #10 C5 #9 C4 37 37 37 37 0 0.157 0.000 0.000 7.000 0.000
C1 C6 #10 C7 #11 H5 37 37 3 5 1 0.696 0.000 0.000 2.500 0.000
C2 C1 #5 C6 #10 C5 37 37 37 37 0 -0.124 0.000 0.000 7.000 0.000
C2 C1 #5 C6 #10 C7 37 37 37 3 0 179.846 0.000 0.000 7.000 0.000
C2 C3 #7 C4 #8 C5 37 37 37 37 0 -0.016 0.000 0.000 7.000 0.000
C2 C3 #7 C4 #8 H4 37 37 37 5 0 179.890 0.000 0.000 7.000 0.000
C3 C2 #6 C1 #5 C6 37 37 37 37 0 0.022 0.000 0.000 7.000 0.000
C3 C2 #6 C1 #5 H2 37 37 37 5 0 -179.969 0.000 0.000 7.000 0.000
C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.086 0.000 0.000 7.000 0.000
C4 C5 #9 O1 #2 H1 37 37 6 29 0 -178.715 0.001 0.000 2.801 0.000
C4 C5 #9 C6 #10 C7 37 37 37 3 0 -179.812 0.000 0.000 7.000 0.000
C5 C4 #8 C3 #7 H3 37 37 37 5 0 -179.949 0.000 0.000 7.000 0.000
C5 C6 #10 C1 #5 H2 37 37 37 5 0 179.867 0.000 0.000 7.000 0.000
C5 C6 #10 C7 #11 H5 37 37 3 5 1 -179.335 0.000 0.000 2.500 0.000
C6 C5 #9 O1 #2 H1 37 37 6 29 0 1.192 0.001 0.000 2.801 0.000
C6 C5 #9 C4 #8 H4 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000
C6 C7 #11 N1 #3 C8 37 3 9 37 0 -179.241 0.003 0.000 16.000 0.000
C7 N1 #3 C8 #12 C9 3 9 37 37 1 -154.387 0.336 0.000 1.800 0.000
C7 C6 #10 C1 #5 H2 3 37 37 5 0 -0.163 0.000 0.000 7.000 0.000
C8 N1 #3 C7 #11 H5 37 9 3 5 0 1.279 0.008 0.000 16.000 0.000
C8 N2 #4 C12 #16 C11 37 38 37 37 0 -0.105 0.000 0.000 7.000 0.000
C8 N2 #4 C12 #16 H9 37 38 37 5 0 -179.997 0.000 0.000 7.000 0.000
C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.385 0.000 0.000 7.000 0.000
C8 C9 #13 C10 #14 H7 37 37 37 5 0 -179.883 0.000 0.000 7.000 0.000
C9 C8 #12 N2 #4 C12 37 37 38 37 0 0.573 0.001 0.000 7.000 0.000
C9 C10 #14 C11 #15 C12 37 37 37 37 0 0.047 0.000 0.000 7.000 0.000
C9 C10 #14 C11 #15 H8 37 37 37 5 0 179.796 0.000 0.000 7.000 0.000
C10 C11 #15 C12 #16 H9 37 37 37 5 0 179.688 0.000 0.000 7.000 0.000
C11 C10 #14 C9 #13 H6 37 37 37 5 0 -179.535 0.000 0.000 7.000 0.000
C12 C11 #15 C10 #14 H7 37 37 37 5 0 -179.684 0.000 0.000 7.000 0.000
H3 C3 #7 C4 #8 H4 5 37 37 5 0 -0.042 0.000 0.000 7.000 0.000
H6 C9 #13 C10 #14 H7 5 37 37 5 0 0.196 0.000 0.000 7.000 0.000
H7 C10 #14 C11 #15 H8 5 37 37 5 0 0.065 0.000 0.000 7.000 0.000
H8 C11 #15 C12 #16 H9 5 37 37 5 0 -0.062 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.7620
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
0.360 37.151 66.659 -29.508 -37.533 0.742
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O1 #2 2.667 1.743 2.911 -1.168 40.931 3.682 0.073
C1 #5 O1 #2 3.694 -0.050 0.140 -0.190 5.314 3.936 0.063
C1 #5 N1 #3 3.656 -0.030 0.214 -0.244 6.340 4.015 0.066
C2 #6 O1 #2 4.147 -0.057 0.032 -0.089 -4.677 3.936 0.063
C3 #7 O1 #2 3.635 -0.040 0.170 -0.211 5.399 3.936 0.063
C4 #8 BR1 #1 4.158 -0.158 0.223 -0.382 0.985 4.265 0.162
C4 #8 N1 #3 4.287 -0.058 0.028 -0.086 7.224 4.015 0.066
C4 #8 C1 #5 2.802 3.862 5.684 -1.822 1.965 4.193 0.068
C5 #9 BR1 #1 4.671 -0.128 0.050 -0.178 -0.644 4.265 0.162
C5 #9 N1 #3 2.896 1.677 2.774 -1.097 -4.387 4.015 0.066
C5 #9 C2 #6 2.780 4.164 6.078 -1.914 0.806 4.193 0.068
C6 #10 BR1 #1 4.158 -0.158 0.223 -0.382 -0.566 4.265 0.162
C6 #10 N2 #4 4.153 -0.062 0.040 -0.101 -4.222 3.995 0.065
C6 #10 C3 #7 2.796 3.943 5.789 -1.847 -1.131 4.193 0.068
C7 #11 O1 #2 2.934 0.699 1.416 -0.717 -13.504 3.799 0.067
C7 #11 N2 #4 2.698 2.522 3.925 -1.403 -17.072 3.869 0.068
C7 #11 C2 #6 3.751 -0.036 0.201 -0.237 2.209 4.095 0.067
C7 #11 C3 #7 4.274 -0.063 0.039 -0.101 -3.500 4.095 0.067
C7 #11 C4 #8 3.793 -0.045 0.175 -0.221 -2.953 4.095 0.067
C8 #12 O1 #2 3.976 -0.062 0.055 -0.117 -21.477 3.936 0.063
C8 #12 C1 #5 4.772 -0.045 0.013 -0.058 -5.051 4.193 0.068
C8 #12 C5 #9 4.298 -0.066 0.049 -0.115 3.081 4.193 0.068
C8 #12 C6 #10 3.693 0.017 0.327 -0.310 2.805 4.193 0.068
C9 #13 O1 #2 4.515 -0.040 0.010 -0.051 5.810 3.936 0.063
C9 #13 C6 #10 4.794 -0.044 0.012 -0.056 -0.886 4.193 0.068
C9 #13 C7 #11 3.531 0.064 0.415 -0.351 -3.170 4.095 0.067
C10 #14 N1 #3 3.673 -0.035 0.202 -0.237 6.311 4.015 0.066
C10 #14 N2 #4 2.796 2.320 3.630 -1.311 8.139 3.995 0.065
C10 #14 C7 #11 4.677 -0.044 0.012 -0.056 -3.201 4.095 0.067
C11 #15 N1 #3 4.142 -0.064 0.044 -0.108 7.474 4.015 0.066
C11 #15 C8 #12 2.740 4.786 6.888 -2.101 -6.549 4.193 0.068
C12 #16 N1 #3 3.585 -0.006 0.272 -0.278 -6.895 4.015 0.066
C12 #16 C7 #11 4.032 -0.067 0.081 -0.148 3.954 4.095 0.067
C12 #16 C9 #13 2.718 5.151 7.360 -2.209 -2.159 4.193 0.068
H1 #17 N1 #3 1.791 0.633 0.988 -0.356 -51.069 2.561 0.018
H1 #17 C4 #8 3.157 -0.022 0.080 -0.102 -5.242 3.403 0.031
H1 #17 C6 #10 2.427 0.903 1.459 -0.557 3.901 3.403 0.031
H1 #17 C7 #11 2.387 0.796 1.327 -0.531 18.628 3.299 0.033
H1 #17 C8 #12 3.025 0.001 0.136 -0.135 23.766 3.403 0.031
H1 #17 C9 #13 3.547 -0.029 0.018 -0.048 -6.232 3.403 0.031
H2 #18 BR1 #1 2.959 0.732 1.388 -0.656 -1.378 3.900 0.055
H2 #18 C3 #7 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H2 #18 C4 #8 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H2 #18 C5 #9 3.411 -0.006 0.092 -0.098 0.890 3.793 0.025
H2 #18 C7 #11 2.671 0.552 0.954 -0.402 4.171 3.633 0.027
H3 #19 BR1 #1 2.973 0.686 1.323 -0.637 -1.372 3.900 0.055
H3 #19 C1 #5 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H3 #19 C5 #9 3.394 -0.003 0.098 -0.101 0.895 3.793 0.025
H3 #19 C6 #10 3.883 -0.024 0.018 -0.042 1.092 3.793 0.025
H4 #20 O1 #2 2.563 0.377 0.759 -0.382 -7.614 3.325 0.035
H4 #20 C1 #5 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H4 #20 C2 #6 3.401 -0.005 0.095 -0.100 1.201 3.793 0.025
H4 #20 C6 #10 3.408 -0.005 0.093 -0.099 0.931 3.793 0.025
H4 #20 H3 #19 2.478 0.055 0.195 -0.140 2.217 2.970 0.022
H5 #21 N2 #4 2.408 1.163 1.814 -0.651 -5.025 3.450 0.032
H5 #21 C1 #5 2.636 0.940 1.455 -0.515 -0.835 3.793 0.025
H5 #21 C2 #6 4.029 -0.022 0.011 -0.033 0.542 3.793 0.025
H5 #21 C5 #9 3.479 -0.014 0.072 -0.086 0.349 3.793 0.025
H5 #21 C8 #12 2.559 1.272 1.892 -0.621 2.800 3.793 0.025
H5 #21 C9 #13 3.876 -0.024 0.019 -0.043 -0.761 3.793 0.025
H5 #21 C12 #16 3.656 -0.023 0.039 -0.062 0.860 3.793 0.025
H5 #21 H2 #18 2.367 0.137 0.325 -0.188 1.237 2.970 0.022
H6 #22 N1 #3 2.629 0.456 0.846 -0.390 -8.772 3.489 0.031
H6 #22 N2 #4 3.376 -0.032 0.042 -0.074 -6.761 3.450 0.032
H6 #22 C7 #11 3.852 -0.025 0.013 -0.037 3.878 3.633 0.027
H6 #22 C11 #15 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025
H6 #22 C12 #16 3.802 -0.025 0.024 -0.048 2.069 3.793 0.025
H7 #23 C8 #12 3.384 -0.002 0.101 -0.103 5.319 3.793 0.025
H7 #23 C12 #16 3.373 0.000 0.106 -0.106 1.746 3.793 0.025
H7 #23 H6 #22 2.496 0.046 0.179 -0.133 2.201 2.970 0.022
H8 #24 N2 #4 3.387 -0.032 0.040 -0.072 -6.738 3.450 0.032
H8 #24 C8 #12 3.823 -0.024 0.022 -0.047 6.288 3.793 0.025
H8 #24 C9 #13 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H8 #24 H7 #23 2.502 0.043 0.175 -0.131 2.195 2.970 0.022
H9 #25 C8 #12 3.266 0.025 0.155 -0.130 5.509 3.793 0.025
H9 #25 C9 #13 3.803 -0.025 0.024 -0.048 -1.939 3.793 0.025
H9 #25 C10 #14 3.376 0.000 0.105 -0.105 -1.636 3.793 0.025
H9 #25 H8 #24 2.497 0.046 0.179 -0.133 2.200 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIMETHYL-DI-T-BUTYL-DIPHOSPHANE-DISULFIDE (FOR STEREOISOMER 981051406
New Structure Name/Conformational Index: BUPSLB10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PTET S1 #2 S-P C1 #3 CR C2 #4 CR
C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC
H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC
H6 #13 HC H7 #14 HC H8 #15 HC H9 #16 HC
H10 #17 HC H11 #18 HC H12 #19 HC P1A #20 PTET
S1A #21 S-P C1A #22 CR C5A #23 CR C2A #24 CR
C3A #25 CR C4A #26 CR H10A #27 HC H11A #28 HC
H12A #29 HC H1A #30 HC H2A #31 HC H3A #32 HC
H4A #33 HC H5A #34 HC H6A #35 HC H7A #36 HC
H8A #37 HC H9A #38 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 S1 #2 72 C1 #3 1 C2 #4 1
C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5
H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5
H6 #13 5 H7 #14 5 H8 #15 5 H9 #16 5
H10 #17 5 H11 #18 5 H12 #19 5 P1A #20 25
S1A #21 72 C1A #22 1 C5A #23 1 C2A #24 1
C3A #25 1 C4A #26 1 H10A #27 5 H11A #28 5
H12A #29 5 H1A #30 5 H2A #31 5 H3A #32 5
H4A #33 5 H5A #34 5 H6A #35 5 H7A #36 5
H8A #37 5 H9A #38 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 S1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000
H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000
H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 P1A #20 0.000
S1A #21 0.000 C1A #22 0.000 C5A #23 0.000 C2A #24 0.000
C3A #25 0.000 C4A #26 0.000 H10A #27 0.000 H11A #28 0.000
H12A #29 0.000 H1A #30 0.000 H2A #31 0.000 H3A #32 0.000
H4A #33 0.000 H5A #34 0.000 H6A #35 0.000 H7A #36 0.000
H8A #37 0.000 H9A #38 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.677 S1 #2 -0.677 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000
H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000
H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 P1A #20 0.677
S1A #21 -0.677 C1A #22 0.000 C5A #23 0.000 C2A #24 0.000
C3A #25 0.000 C4A #26 0.000 H10A #27 0.000 H11A #28 0.000
H12A #29 0.000 H1A #30 0.000 H2A #31 0.000 H3A #32 0.000
H4A #33 0.000 H5A #34 0.000 H6A #35 0.000 H7A #36 0.000
H8A #37 0.000 H9A #38 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 56.93024
Bond Stretching 4.17572
Angle Bending 8.31109
Out-of-Plane Bending 0.00000
Stretch-Bend 1.15406
Bond Torsion
Rotatable Bonds 1.84630
Ring Bonds 0.00000
Total Torsion 1.84630
Nonbonded
vdW Repulsion 64.25334
vdW Attraction -44.53028
Net vdW 19.72306
Electrostatic 21.72001
RMS gradient = 2.57E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 S1 #2 25 72 0 1.965 1.950 0.015 0.056 3.744
P1 #1 C1 #3 25 1 0 1.886 1.810 0.076 1.056 2.980
P1 #1 C5 #7 25 1 0 1.808 1.810 -0.002 0.001 2.980
P1 #1 P1A #20 25 25 0 2.267 2.253 0.014 0.021 1.514
C1 #3 C2 #4 1 1 0 1.536 1.508 0.028 0.222 4.258
C1 #3 C3 #5 1 1 0 1.548 1.508 0.040 0.446 4.258
C1 #3 C4 #6 1 1 0 1.539 1.508 0.031 0.275 4.258
C2 #4 H1 #8 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H2 #9 1 5 0 1.092 1.093 -0.001 0.000 4.766
C2 #4 H3 #10 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #5 H4 #11 1 5 0 1.096 1.093 0.003 0.004 4.766
C3 #5 H5 #12 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H6 #13 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #6 H7 #14 1 5 0 1.097 1.093 0.004 0.004 4.766
C4 #6 H8 #15 1 5 0 1.088 1.093 -0.005 0.007 4.766
C4 #6 H9 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #7 H10 #17 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #7 H11 #18 1 5 0 1.091 1.093 -0.002 0.002 4.766
C5 #7 H12 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
P1A #20 S1A #21 25 72 0 1.965 1.950 0.015 0.056 3.744
P1A #20 C1A #22 25 1 0 1.886 1.810 0.076 1.056 2.980
P1A #20 C5A #23 25 1 0 1.808 1.810 -0.002 0.001 2.980
C1A #22 C2A #24 1 1 0 1.536 1.508 0.028 0.222 4.258
C1A #22 C3A #25 1 1 0 1.548 1.508 0.040 0.446 4.258
C1A #22 C4A #26 1 1 0 1.539 1.508 0.031 0.275 4.258
C5A #23 H10A #27 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5A #23 H11A #28 1 5 0 1.091 1.093 -0.002 0.002 4.766
C5A #23 H12A #29 1 5 0 1.093 1.093 0.000 0.000 4.766
C2A #24 H1A #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C2A #24 H2A #31 1 5 0 1.092 1.093 -0.001 0.000 4.766
C2A #24 H3A #32 1 5 0 1.096 1.093 0.003 0.003 4.766
C3A #25 H4A #33 1 5 0 1.096 1.093 0.003 0.004 4.766
C3A #25 H5A #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C3A #25 H6A #35 1 5 0 1.094 1.093 0.001 0.001 4.766
C4A #26 H7A #36 1 5 0 1.097 1.093 0.004 0.004 4.766
C4A #26 H8A #37 1 5 0 1.088 1.093 -0.005 0.007 4.766
C4A #26 H9A #38 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 4.1757
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 P1 #1 C1 72 25 1 0 112.981 111.306 1.675 0.059 0.976
S1 P1 #1 C5 72 25 1 0 112.022 111.306 0.716 0.011 0.976
S1 P1 #1 P1A 72 25 25 0 111.630 106.612 5.018 0.474 0.890
C1 P1 #1 C5 1 25 1 0 102.314 99.158 3.156 0.229 1.072
C1 P1 #1 P1A 1 25 25 0 111.486 100.707 10.779 2.007 0.852
C5 P1 #1 P1A 1 25 25 0 105.827 100.707 5.120 0.472 0.852
P1 C1 #3 C2 25 1 1 0 110.606 112.356 -1.750 0.055 0.803
P1 C1 #3 C3 25 1 1 0 110.207 112.356 -2.149 0.082 0.803
P1 C1 #3 C4 25 1 1 0 113.467 112.356 1.111 0.022 0.803
C2 C1 #3 C3 1 1 1 0 107.775 109.608 -1.833 0.063 0.851
C2 C1 #3 C4 1 1 1 0 108.132 109.608 -1.476 0.041 0.851
C3 C1 #3 C4 1 1 1 0 106.413 109.608 -3.195 0.195 0.851
C1 C2 #4 H1 1 1 5 0 111.343 110.549 0.794 0.009 0.636
C1 C2 #4 H2 1 1 5 0 110.777 110.549 0.228 0.001 0.636
C1 C2 #4 H3 1 1 5 0 111.486 110.549 0.937 0.012 0.636
H1 C2 #4 H2 5 1 5 0 108.176 108.836 -0.660 0.005 0.516
H1 C2 #4 H3 5 1 5 0 107.922 108.836 -0.914 0.010 0.516
H2 C2 #4 H3 5 1 5 0 106.957 108.836 -1.879 0.040 0.516
C1 C3 #5 H4 1 1 5 0 111.401 110.549 0.852 0.010 0.636
C1 C3 #5 H5 1 1 5 0 111.130 110.549 0.581 0.005 0.636
C1 C3 #5 H6 1 1 5 0 111.621 110.549 1.072 0.016 0.636
H4 C3 #5 H5 5 1 5 0 107.780 108.836 -1.056 0.013 0.516
H4 C3 #5 H6 5 1 5 0 106.948 108.836 -1.888 0.041 0.516
H5 C3 #5 H6 5 1 5 0 107.750 108.836 -1.086 0.013 0.516
C1 C4 #6 H7 1 1 5 0 111.113 110.549 0.564 0.004 0.636
C1 C4 #6 H8 1 1 5 0 112.014 110.549 1.465 0.030 0.636
C1 C4 #6 H9 1 1 5 0 111.681 110.549 1.132 0.018 0.636
H7 C4 #6 H8 5 1 5 0 106.968 108.836 -1.868 0.040 0.516
H7 C4 #6 H9 5 1 5 0 107.054 108.836 -1.782 0.036 0.516
H8 C4 #6 H9 5 1 5 0 107.745 108.836 -1.091 0.014 0.516
P1 C5 #7 H10 25 1 5 0 110.913 109.486 1.427 0.022 0.487
P1 C5 #7 H11 25 1 5 0 111.591 109.486 2.105 0.047 0.487
P1 C5 #7 H12 25 1 5 0 110.703 109.486 1.217 0.016 0.487
H10 C5 #7 H11 5 1 5 0 107.906 108.836 -0.930 0.010 0.516
H10 C5 #7 H12 5 1 5 0 108.477 108.836 -0.359 0.001 0.516
H11 C5 #7 H12 5 1 5 0 107.100 108.836 -1.736 0.034 0.516
P1 P1A #20 S1A 25 25 72 0 111.630 106.612 5.018 0.474 0.890
P1 P1A #20 C1A 25 25 1 0 111.486 100.707 10.779 2.007 0.852
P1 P1A #20 C5A 25 25 1 0 105.827 100.707 5.120 0.472 0.852
S1A P1A #20 C1A 72 25 1 0 112.981 111.306 1.675 0.059 0.976
S1A P1A #20 C5A 72 25 1 0 112.022 111.306 0.716 0.011 0.976
C1A P1A #20 C5A 1 25 1 0 102.314 99.158 3.156 0.229 1.072
P1A C1A #22 C2A 25 1 1 0 110.606 112.356 -1.750 0.055 0.803
P1A C1A #22 C3A 25 1 1 0 110.207 112.356 -2.149 0.082 0.803
P1A C1A #22 C4A 25 1 1 0 113.467 112.356 1.111 0.022 0.803
C2A C1A #22 C3A 1 1 1 0 107.775 109.608 -1.833 0.063 0.851
C2A C1A #22 C4A 1 1 1 0 108.132 109.608 -1.476 0.041 0.851
C3A C1A #22 C4A 1 1 1 0 106.413 109.608 -3.195 0.195 0.851
P1A C5A #23 H10A 25 1 5 0 110.913 109.486 1.427 0.022 0.487
P1A C5A #23 H11A 25 1 5 0 111.591 109.486 2.105 0.047 0.487
P1A C5A #23 H12A 25 1 5 0 110.703 109.486 1.217 0.016 0.487
H10A C5A #23 H11A 5 1 5 0 107.906 108.836 -0.930 0.010 0.516
H10A C5A #23 H12A 5 1 5 0 108.477 108.836 -0.359 0.001 0.516
H11A C5A #23 H12A 5 1 5 0 107.100 108.836 -1.736 0.034 0.516
C1A C2A #24 H1A 1 1 5 0 111.343 110.549 0.794 0.009 0.636
C1A C2A #24 H2A 1 1 5 0 110.777 110.549 0.228 0.001 0.636
C1A C2A #24 H3A 1 1 5 0 111.486 110.549 0.937 0.012 0.636
H1A C2A #24 H2A 5 1 5 0 108.176 108.836 -0.660 0.005 0.516
H1A C2A #24 H3A 5 1 5 0 107.922 108.836 -0.914 0.010 0.516
H2A C2A #24 H3A 5 1 5 0 106.956 108.836 -1.880 0.040 0.516
C1A C3A #25 H4A 1 1 5 0 111.401 110.549 0.852 0.010 0.636
C1A C3A #25 H5A 1 1 5 0 111.130 110.549 0.581 0.005 0.636
C1A C3A #25 H6A 1 1 5 0 111.621 110.549 1.072 0.016 0.636
H4A C3A #25 H5A 5 1 5 0 107.780 108.836 -1.056 0.013 0.516
H4A C3A #25 H6A 5 1 5 0 106.944 108.836 -1.892 0.041 0.516
H5A C3A #25 H6A 5 1 5 0 107.754 108.836 -1.082 0.013 0.516
C1A C4A #26 H7A 1 1 5 0 111.113 110.549 0.564 0.004 0.636
C1A C4A #26 H8A 1 1 5 0 112.014 110.549 1.465 0.030 0.636
C1A C4A #26 H9A 1 1 5 0 111.681 110.549 1.132 0.018 0.636
H7A C4A #26 H8A 5 1 5 0 106.968 108.836 -1.868 0.040 0.516
H7A C4A #26 H9A 5 1 5 0 107.054 108.836 -1.782 0.036 0.516
H8A C4A #26 H9A 5 1 5 0 107.745 108.836 -1.091 0.014 0.516
TOTAL ANGLE STRAIN ENERGY = 8.3111
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 P1 #1 C1 72 25 1 0 112.981 1.675 0.015 0.015 0.250
C1 P1 #1 S1 1 25 72 0 112.981 1.675 0.076 0.079 0.250
S1 P1 #1 C5 72 25 1 0 112.022 0.716 0.015 0.007 0.250
C5 P1 #1 S1 1 25 72 0 112.022 0.716 -0.002 -0.001 0.250
S1 P1 #1 P1A 72 25 25 0 111.630 5.018 0.015 0.046 0.250
P1A P1 #1 S1 25 25 72 0 111.630 5.018 0.014 0.044 0.250
C1 P1 #1 C5 1 25 1 0 102.314 3.156 0.076 0.180 0.300
C5 P1 #1 C1 1 25 1 0 102.314 3.156 -0.002 -0.004 0.300
C1 P1 #1 P1A 1 25 25 0 111.486 10.779 0.076 0.511 0.250
P1A P1 #1 C1 25 25 1 0 111.486 10.779 0.014 0.095 0.250
C5 P1 #1 P1A 1 25 25 0 105.827 5.120 -0.002 -0.006 0.250
P1A P1 #1 C5 25 25 1 0 105.827 5.120 0.014 0.045 0.250
P1 C1 #3 C2 25 1 1 0 110.606 -1.750 0.076 -0.166 0.500
C2 C1 #3 P1 1 1 25 0 110.606 -1.750 0.028 -0.037 0.300
P1 C1 #3 C3 25 1 1 0 110.207 -2.149 0.076 -0.204 0.500
C3 C1 #3 P1 1 1 25 0 110.207 -2.149 0.040 -0.064 0.300
P1 C1 #3 C4 25 1 1 0 113.467 1.111 0.076 0.105 0.500
C4 C1 #3 P1 1 1 25 0 113.467 1.111 0.031 0.026 0.300
C2 C1 #3 C3 1 1 1 0 107.775 -1.833 0.028 -0.026 0.206
C3 C1 #3 C2 1 1 1 0 107.775 -1.833 0.040 -0.038 0.206
C2 C1 #3 C4 1 1 1 0 108.132 -1.476 0.028 -0.021 0.206
C4 C1 #3 C2 1 1 1 0 108.132 -1.476 0.031 -0.024 0.206
C3 C1 #3 C4 1 1 1 0 106.413 -3.195 0.040 -0.066 0.206
C4 C1 #3 C3 1 1 1 0 106.413 -3.195 0.031 -0.051 0.206
C1 C2 #4 H1 1 1 5 0 111.343 0.794 0.028 0.013 0.227
H1 C2 #4 C1 5 1 1 0 111.343 0.794 0.001 0.000 0.070
C1 C2 #4 H2 1 1 5 0 110.777 0.228 0.028 0.004 0.227
H2 C2 #4 C1 5 1 1 0 110.777 0.228 -0.001 0.000 0.070
C1 C2 #4 H3 1 1 5 0 111.486 0.937 0.028 0.015 0.227
H3 C2 #4 C1 5 1 1 0 111.486 0.937 0.003 0.001 0.070
H1 C2 #4 H2 5 1 5 0 108.176 -0.660 0.001 0.000 0.115
H2 C2 #4 H1 5 1 5 0 108.176 -0.660 -0.001 0.000 0.115
H1 C2 #4 H3 5 1 5 0 107.922 -0.914 0.001 0.000 0.115
H3 C2 #4 H1 5 1 5 0 107.922 -0.914 0.003 -0.001 0.115
H2 C2 #4 H3 5 1 5 0 106.957 -1.879 -0.001 0.000 0.115
H3 C2 #4 H2 5 1 5 0 106.957 -1.879 0.003 -0.002 0.115
C1 C3 #5 H4 1 1 5 0 111.401 0.852 0.040 0.019 0.227
H4 C3 #5 C1 5 1 1 0 111.401 0.852 0.003 0.000 0.070
C1 C3 #5 H5 1 1 5 0 111.130 0.581 0.040 0.013 0.227
H5 C3 #5 C1 5 1 1 0 111.130 0.581 0.001 0.000 0.070
C1 C3 #5 H6 1 1 5 0 111.621 1.072 0.040 0.024 0.227
H6 C3 #5 C1 5 1 1 0 111.621 1.072 0.001 0.000 0.070
H4 C3 #5 H5 5 1 5 0 107.780 -1.056 0.003 -0.001 0.115
H5 C3 #5 H4 5 1 5 0 107.780 -1.056 0.001 0.000 0.115
H4 C3 #5 H6 5 1 5 0 106.948 -1.888 0.003 -0.002 0.115
H6 C3 #5 H4 5 1 5 0 106.948 -1.888 0.001 -0.001 0.115
H5 C3 #5 H6 5 1 5 0 107.750 -1.086 0.001 0.000 0.115
H6 C3 #5 H5 5 1 5 0 107.750 -1.086 0.001 0.000 0.115
C1 C4 #6 H7 1 1 5 0 111.113 0.564 0.031 0.010 0.227
H7 C4 #6 C1 5 1 1 0 111.113 0.564 0.004 0.000 0.070
C1 C4 #6 H8 1 1 5 0 112.014 1.465 0.031 0.026 0.227
H8 C4 #6 C1 5 1 1 0 112.014 1.465 -0.005 -0.001 0.070
C1 C4 #6 H9 1 1 5 0 111.681 1.132 0.031 0.020 0.227
H9 C4 #6 C1 5 1 1 0 111.681 1.132 0.001 0.000 0.070
H7 C4 #6 H8 5 1 5 0 106.968 -1.868 0.004 -0.002 0.115
H8 C4 #6 H7 5 1 5 0 106.968 -1.868 -0.005 0.002 0.115
H7 C4 #6 H9 5 1 5 0 107.054 -1.782 0.004 -0.002 0.115
H9 C4 #6 H7 5 1 5 0 107.054 -1.782 0.001 -0.001 0.115
H8 C4 #6 H9 5 1 5 0 107.745 -1.091 -0.005 0.001 0.115
H9 C4 #6 H8 5 1 5 0 107.745 -1.091 0.001 0.000 0.115
P1 C5 #7 H10 25 1 5 0 110.913 1.427 -0.002 -0.002 0.350
H10 C5 #7 P1 5 1 25 0 110.913 1.427 -0.001 0.000 0.050
P1 C5 #7 H11 25 1 5 0 111.591 2.105 -0.002 -0.003 0.350
H11 C5 #7 P1 5 1 25 0 111.591 2.105 -0.002 -0.001 0.050
P1 C5 #7 H12 25 1 5 0 110.703 1.217 -0.002 -0.002 0.350
H12 C5 #7 P1 5 1 25 0 110.703 1.217 0.000 0.000 0.050
H10 C5 #7 H11 5 1 5 0 107.906 -0.930 -0.001 0.000 0.115
H11 C5 #7 H10 5 1 5 0 107.906 -0.930 -0.002 0.001 0.115
H10 C5 #7 H12 5 1 5 0 108.477 -0.359 -0.001 0.000 0.115
H12 C5 #7 H10 5 1 5 0 108.477 -0.359 0.000 0.000 0.115
H11 C5 #7 H12 5 1 5 0 107.100 -1.736 -0.002 0.001 0.115
H12 C5 #7 H11 5 1 5 0 107.100 -1.736 0.000 0.000 0.115
P1 P1A #20 S1A 25 25 72 0 111.630 5.018 0.014 0.044 0.250
S1A P1A #20 P1 72 25 25 0 111.630 5.018 0.015 0.046 0.250
P1 P1A #20 C1A 25 25 1 0 111.486 10.779 0.014 0.095 0.250
C1A P1A #20 P1 1 25 25 0 111.486 10.779 0.076 0.511 0.250
P1 P1A #20 C5A 25 25 1 0 105.827 5.120 0.014 0.045 0.250
C5A P1A #20 P1 1 25 25 0 105.827 5.120 -0.002 -0.006 0.250
S1A P1A #20 C1A 72 25 1 0 112.981 1.675 0.015 0.015 0.250
C1A P1A #20 S1A 1 25 72 0 112.981 1.675 0.076 0.079 0.250
S1A P1A #20 C5A 72 25 1 0 112.022 0.716 0.015 0.007 0.250
C5A P1A #20 S1A 1 25 72 0 112.022 0.716 -0.002 -0.001 0.250
C1A P1A #20 C5A 1 25 1 0 102.314 3.156 0.076 0.180 0.300
C5A P1A #20 C1A 1 25 1 0 102.314 3.156 -0.002 -0.004 0.300
P1A C1A #22 C2A 25 1 1 0 110.606 -1.750 0.076 -0.166 0.500
C2A C1A #22 P1A 1 1 25 0 110.606 -1.750 0.028 -0.037 0.300
P1A C1A #22 C3A 25 1 1 0 110.207 -2.149 0.076 -0.204 0.500
C3A C1A #22 P1A 1 1 25 0 110.207 -2.149 0.040 -0.064 0.300
P1A C1A #22 C4A 25 1 1 0 113.467 1.111 0.076 0.105 0.500
C4A C1A #22 P1A 1 1 25 0 113.467 1.111 0.031 0.026 0.300
C2A C1A #22 C3A 1 1 1 0 107.775 -1.833 0.028 -0.026 0.206
C3A C1A #22 C2A 1 1 1 0 107.775 -1.833 0.040 -0.038 0.206
C2A C1A #22 C4A 1 1 1 0 108.132 -1.476 0.028 -0.021 0.206
C4A C1A #22 C2A 1 1 1 0 108.132 -1.476 0.031 -0.024 0.206
C3A C1A #22 C4A 1 1 1 0 106.413 -3.195 0.040 -0.066 0.206
C4A C1A #22 C3A 1 1 1 0 106.413 -3.195 0.031 -0.051 0.206
P1A C5A #23 H10A 25 1 5 0 110.913 1.427 -0.002 -0.002 0.350
H10A C5A #23 P1A 5 1 25 0 110.913 1.427 -0.001 0.000 0.050
P1A C5A #23 H11A 25 1 5 0 111.591 2.105 -0.002 -0.003 0.350
H11A C5A #23 P1A 5 1 25 0 111.591 2.105 -0.002 -0.001 0.050
P1A C5A #23 H12A 25 1 5 0 110.703 1.217 -0.002 -0.002 0.350
H12A C5A #23 P1A 5 1 25 0 110.703 1.217 0.000 0.000 0.050
H10A C5A #23 H11A 5 1 5 0 107.906 -0.930 -0.001 0.000 0.115
H11A C5A #23 H10A 5 1 5 0 107.906 -0.930 -0.002 0.001 0.115
H10A C5A #23 H12A 5 1 5 0 108.477 -0.359 -0.001 0.000 0.115
H12A C5A #23 H10A 5 1 5 0 108.477 -0.359 0.000 0.000 0.115
H11A C5A #23 H12A 5 1 5 0 107.100 -1.736 -0.002 0.001 0.115
H12A C5A #23 H11A 5 1 5 0 107.100 -1.736 0.000 0.000 0.115
C1A C2A #24 H1A 1 1 5 0 111.343 0.794 0.028 0.013 0.227
H1A C2A #24 C1A 5 1 1 0 111.343 0.794 0.001 0.000 0.070
C1A C2A #24 H2A 1 1 5 0 110.777 0.228 0.028 0.004 0.227
H2A C2A #24 C1A 5 1 1 0 110.777 0.228 -0.001 0.000 0.070
C1A C2A #24 H3A 1 1 5 0 111.486 0.937 0.028 0.015 0.227
H3A C2A #24 C1A 5 1 1 0 111.486 0.937 0.003 0.001 0.070
H1A C2A #24 H2A 5 1 5 0 108.176 -0.660 0.001 0.000 0.115
H2A C2A #24 H1A 5 1 5 0 108.176 -0.660 -0.001 0.000 0.115
H1A C2A #24 H3A 5 1 5 0 107.922 -0.914 0.001 0.000 0.115
H3A C2A #24 H1A 5 1 5 0 107.922 -0.914 0.003 -0.001 0.115
H2A C2A #24 H3A 5 1 5 0 106.956 -1.880 -0.001 0.000 0.115
H3A C2A #24 H2A 5 1 5 0 106.956 -1.880 0.003 -0.002 0.115
C1A C3A #25 H4A 1 1 5 0 111.401 0.852 0.040 0.019 0.227
H4A C3A #25 C1A 5 1 1 0 111.401 0.852 0.003 0.000 0.070
C1A C3A #25 H5A 1 1 5 0 111.130 0.581 0.040 0.013 0.227
H5A C3A #25 C1A 5 1 1 0 111.130 0.581 0.001 0.000 0.070
C1A C3A #25 H6A 1 1 5 0 111.621 1.072 0.040 0.024 0.227
H6A C3A #25 C1A 5 1 1 0 111.621 1.072 0.001 0.000 0.070
H4A C3A #25 H5A 5 1 5 0 107.780 -1.056 0.003 -0.001 0.115
H5A C3A #25 H4A 5 1 5 0 107.780 -1.056 0.001 0.000 0.115
H4A C3A #25 H6A 5 1 5 0 106.944 -1.892 0.003 -0.002 0.115
H6A C3A #25 H4A 5 1 5 0 106.944 -1.892 0.001 -0.001 0.115
H5A C3A #25 H6A 5 1 5 0 107.754 -1.082 0.001 0.000 0.115
H6A C3A #25 H5A 5 1 5 0 107.754 -1.082 0.001 0.000 0.115
C1A C4A #26 H7A 1 1 5 0 111.113 0.564 0.031 0.010 0.227
H7A C4A #26 C1A 5 1 1 0 111.113 0.564 0.004 0.000 0.070
C1A C4A #26 H8A 1 1 5 0 112.014 1.465 0.031 0.026 0.227
H8A C4A #26 C1A 5 1 1 0 112.014 1.465 -0.005 -0.001 0.070
C1A C4A #26 H9A 1 1 5 0 111.681 1.132 0.031 0.020 0.227
H9A C4A #26 C1A 5 1 1 0 111.681 1.132 0.001 0.000 0.070
H7A C4A #26 H8A 5 1 5 0 106.968 -1.868 0.004 -0.002 0.115
H8A C4A #26 H7A 5 1 5 0 106.968 -1.868 -0.005 0.002 0.115
H7A C4A #26 H9A 5 1 5 0 107.054 -1.782 0.004 -0.002 0.115
H9A C4A #26 H7A 5 1 5 0 107.054 -1.782 0.001 -0.001 0.115
H8A C4A #26 H9A 5 1 5 0 107.745 -1.091 -0.005 0.001 0.115
H9A C4A #26 H8A 5 1 5 0 107.745 -1.091 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.1541
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 C1 #3 C2 #4 H1 25 1 1 5 0 48.846 0.024 0.000 0.000 0.295
P1 C1 #3 C2 #4 H2 25 1 1 5 0 -71.581 0.026 0.000 0.000 0.295
P1 C1 #3 C2 #4 H3 25 1 1 5 0 169.435 0.022 0.000 0.000 0.295
P1 C1 #3 C3 #5 H4 25 1 1 5 0 174.956 0.005 0.000 0.000 0.295
P1 C1 #3 C3 #5 H5 25 1 1 5 0 54.751 0.006 0.000 0.000 0.295
P1 C1 #3 C3 #5 H6 25 1 1 5 0 -65.564 0.006 0.000 0.000 0.295
P1 C1 #3 C4 #6 H7 25 1 1 5 0 178.778 0.000 0.000 0.000 0.295
P1 C1 #3 C4 #6 H8 25 1 1 5 0 59.204 0.000 0.000 0.000 0.295
P1 C1 #3 C4 #6 H9 25 1 1 5 0 -61.762 0.001 0.000 0.000 0.295
P1 P1A #20 C1A #22 C2A 25 25 1 1 0 -49.420 0.022 0.000 0.000 0.300
P1 P1A #20 C1A #22 C3A 25 25 1 1 0 -168.494 0.026 0.000 0.000 0.300
P1 P1A #20 C1A #22 C4A 25 25 1 1 0 72.295 0.030 0.000 0.000 0.300
P1 P1A #20 C5A #23 H10A 25 25 1 5 0 -47.036 0.033 0.000 0.000 0.300
P1 P1A #20 C5A #23 H11A 25 25 1 5 0 73.308 0.035 0.000 0.000 0.300
P1 P1A #20 C5A #23 H12A 25 25 1 5 0 -167.507 0.031 0.000 0.000 0.300
S1 P1 #1 C1 #3 C2 72 25 1 1 0 -77.251 0.057 0.000 0.000 0.300
S1 P1 #1 C1 #3 C3 72 25 1 1 0 41.822 0.063 0.000 0.000 0.300
S1 P1 #1 C1 #3 C4 72 25 1 1 0 161.034 0.068 0.000 0.000 0.300
S1 P1 #1 C5 #7 H10 72 25 1 5 0 168.904 0.020 0.000 0.000 0.243
S1 P1 #1 C5 #7 H11 72 25 1 5 0 48.560 0.021 0.000 0.000 0.243
S1 P1 #1 C5 #7 H12 72 25 1 5 0 -70.625 0.018 0.000 0.000 0.243
S1 P1 #1 P1A #20 S1A 72 25 25 72 0 -180.000 0.000 0.000 0.000 0.267
S1 P1 #1 P1A #20 C1A 72 25 25 1 0 -52.595 0.010 0.000 0.000 0.267
S1 P1 #1 P1A #20 C5A 72 25 25 1 0 57.881 0.001 0.000 0.000 0.267
C1 P1 #1 C5 #7 H10 1 25 1 5 0 -69.807 0.149 0.000 0.152 0.235
C1 P1 #1 C5 #7 H11 1 25 1 5 0 169.849 0.021 0.000 0.152 0.235
C1 P1 #1 C5 #7 H12 1 25 1 5 0 50.664 0.105 0.000 0.152 0.235
C1 P1 #1 P1A #20 S1A 1 25 25 72 0 52.595 0.010 0.000 0.000 0.267
C1 P1 #1 P1A #20 C1A 1 25 25 1 0 -180.000 0.000 0.000 0.000 0.267
C1 P1 #1 P1A #20 C5A 1 25 25 1 0 -69.524 0.016 0.000 0.000 0.267
C2 C1 #3 P1 #1 C5 1 1 25 1 0 162.121 0.028 0.000 -0.207 0.232
C2 C1 #3 P1 #1 P1A 1 1 25 25 0 49.420 0.022 0.000 0.000 0.300
C2 C1 #3 C3 #5 H4 1 1 1 5 0 -64.259 -0.050 0.639 -0.630 0.264
C2 C1 #3 C3 #5 H5 1 1 1 5 0 175.536 0.001 0.639 -0.630 0.264
C2 C1 #3 C3 #5 H6 1 1 1 5 0 55.221 0.081 0.639 -0.630 0.264
C2 C1 #3 C4 #6 H7 1 1 1 5 0 55.693 0.073 0.639 -0.630 0.264
C2 C1 #3 C4 #6 H8 1 1 1 5 0 -63.882 -0.045 0.639 -0.630 0.264
C2 C1 #3 C4 #6 H9 1 1 1 5 0 175.153 0.001 0.639 -0.630 0.264
C3 C1 #3 P1 #1 C5 1 1 25 1 0 -78.805 -0.147 0.000 -0.207 0.232
C3 C1 #3 P1 #1 P1A 1 1 25 25 0 168.494 0.026 0.000 0.000 0.300
C3 C1 #3 C2 #4 H1 1 1 1 5 0 -71.689 -0.124 0.639 -0.630 0.264
C3 C1 #3 C2 #4 H2 1 1 1 5 0 167.884 0.005 0.639 -0.630 0.264
C3 C1 #3 C2 #4 H3 1 1 1 5 0 48.900 0.193 0.639 -0.630 0.264
C3 C1 #3 C4 #6 H7 1 1 1 5 0 -59.860 0.009 0.639 -0.630 0.264
C3 C1 #3 C4 #6 H8 1 1 1 5 0 -179.434 0.000 0.639 -0.630 0.264
C3 C1 #3 C4 #6 H9 1 1 1 5 0 59.600 0.013 0.639 -0.630 0.264
C4 C1 #3 P1 #1 C5 1 1 25 1 0 40.406 -0.031 0.000 -0.207 0.232
C4 C1 #3 P1 #1 P1A 1 1 25 25 0 -72.295 0.030 0.000 0.000 0.300
C4 C1 #3 C2 #4 H1 1 1 1 5 0 173.653 0.001 0.639 -0.630 0.264
C4 C1 #3 C2 #4 H2 1 1 1 5 0 53.225 0.115 0.639 -0.630 0.264
C4 C1 #3 C2 #4 H3 1 1 1 5 0 -65.759 -0.067 0.639 -0.630 0.264
C4 C1 #3 C3 #5 H4 1 1 1 5 0 51.534 0.145 0.639 -0.630 0.264
C4 C1 #3 C3 #5 H5 1 1 1 5 0 -68.670 -0.098 0.639 -0.630 0.264
C4 C1 #3 C3 #5 H6 1 1 1 5 0 171.014 0.003 0.639 -0.630 0.264
C5 P1 #1 P1A #20 S1A 1 25 25 72 0 -57.881 0.001 0.000 0.000 0.267
C5 P1 #1 P1A #20 C1A 1 25 25 1 0 69.525 0.016 0.000 0.000 0.267
C5 P1 #1 P1A #20 C5A 1 25 25 1 0 -180.000 0.000 0.000 0.000 0.267
H10 C5 #7 P1 #1 P1A 5 1 25 25 0 47.036 0.033 0.000 0.000 0.300
H11 C5 #7 P1 #1 P1A 5 1 25 25 0 -73.308 0.035 0.000 0.000 0.300
H12 C5 #7 P1 #1 P1A 5 1 25 25 0 167.507 0.031 0.000 0.000 0.300
P1A C1A #22 C2A #24 H1A 25 1 1 5 0 -48.846 0.024 0.000 0.000 0.295
P1A C1A #22 C2A #24 H2A 25 1 1 5 0 71.581 0.026 0.000 0.000 0.295
P1A C1A #22 C2A #24 H3A 25 1 1 5 0 -169.435 0.022 0.000 0.000 0.295
P1A C1A #22 C3A #25 H4A 25 1 1 5 0 -174.956 0.005 0.000 0.000 0.295
P1A C1A #22 C3A #25 H5A 25 1 1 5 0 -54.751 0.006 0.000 0.000 0.295
P1A C1A #22 C3A #25 H6A 25 1 1 5 0 65.569 0.006 0.000 0.000 0.295
P1A C1A #22 C4A #26 H7A 25 1 1 5 0 -178.778 0.000 0.000 0.000 0.295
P1A C1A #22 C4A #26 H8A 25 1 1 5 0 -59.204 0.000 0.000 0.000 0.295
P1A C1A #22 C4A #26 H9A 25 1 1 5 0 61.762 0.001 0.000 0.000 0.295
S1A P1A #20 C1A #22 C2A 72 25 1 1 0 77.251 0.057 0.000 0.000 0.300
S1A P1A #20 C1A #22 C3A 72 25 1 1 0 -41.822 0.063 0.000 0.000 0.300
S1A P1A #20 C1A #22 C4A 72 25 1 1 0 -161.034 0.068 0.000 0.000 0.300
S1A P1A #20 C5A #23 H10A 72 25 1 5 0 -168.904 0.020 0.000 0.000 0.243
S1A P1A #20 C5A #23 H11A 72 25 1 5 0 -48.560 0.021 0.000 0.000 0.243
S1A P1A #20 C5A #23 H12A 72 25 1 5 0 70.625 0.018 0.000 0.000 0.243
C1A P1A #20 C5A #23 H10A 1 25 1 5 0 69.807 0.149 0.000 0.152 0.235
C1A P1A #20 C5A #23 H11A 1 25 1 5 0 -169.849 0.021 0.000 0.152 0.235
C1A P1A #20 C5A #23 H12A 1 25 1 5 0 -50.664 0.105 0.000 0.152 0.235
C5A P1A #20 C1A #22 C2A 1 25 1 1 0 -162.121 0.028 0.000 -0.207 0.232
C5A P1A #20 C1A #22 C3A 1 25 1 1 0 78.805 -0.147 0.000 -0.207 0.232
C5A P1A #20 C1A #22 C4A 1 25 1 1 0 -40.406 -0.031 0.000 -0.207 0.232
C2A C1A #22 C3A #25 H4A 1 1 1 5 0 64.259 -0.050 0.639 -0.630 0.264
C2A C1A #22 C3A #25 H5A 1 1 1 5 0 -175.536 0.001 0.639 -0.630 0.264
C2A C1A #22 C3A #25 H6A 1 1 1 5 0 -55.216 0.081 0.639 -0.630 0.264
C2A C1A #22 C4A #26 H7A 1 1 1 5 0 -55.693 0.073 0.639 -0.630 0.264
C2A C1A #22 C4A #26 H8A 1 1 1 5 0 63.882 -0.045 0.639 -0.630 0.264
C2A C1A #22 C4A #26 H9A 1 1 1 5 0 -175.153 0.001 0.639 -0.630 0.264
C3A C1A #22 C2A #24 H1A 1 1 1 5 0 71.689 -0.124 0.639 -0.630 0.264
C3A C1A #22 C2A #24 H2A 1 1 1 5 0 -167.884 0.005 0.639 -0.630 0.264
C3A C1A #22 C2A #24 H3A 1 1 1 5 0 -48.900 0.193 0.639 -0.630 0.264
C3A C1A #22 C4A #26 H7A 1 1 1 5 0 59.860 0.009 0.639 -0.630 0.264
C3A C1A #22 C4A #26 H8A 1 1 1 5 0 179.434 0.000 0.639 -0.630 0.264
C3A C1A #22 C4A #26 H9A 1 1 1 5 0 -59.600 0.013 0.639 -0.630 0.264
C4A C1A #22 C2A #24 H1A 1 1 1 5 0 -173.653 0.001 0.639 -0.630 0.264
C4A C1A #22 C2A #24 H2A 1 1 1 5 0 -53.225 0.115 0.639 -0.630 0.264
C4A C1A #22 C2A #24 H3A 1 1 1 5 0 65.759 -0.067 0.639 -0.630 0.264
C4A C1A #22 C3A #25 H4A 1 1 1 5 0 -51.534 0.145 0.639 -0.630 0.264
C4A C1A #22 C3A #25 H5A 1 1 1 5 0 68.670 -0.098 0.639 -0.630 0.264
C4A C1A #22 C3A #25 H6A 1 1 1 5 0 -171.009 0.003 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 1.8463
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
43.289 19.723 64.253 -44.530 21.720 1.846
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 S1 #2 3.793 0.105 0.713 -0.608 0.000 4.393 0.117
C3 #5 S1 #2 3.409 1.128 2.337 -1.209 0.000 4.393 0.117
C4 #6 S1 #2 4.556 -0.111 0.073 -0.184 0.000 4.393 0.117
C5 #7 C2 #4 4.234 -0.058 0.026 -0.084 0.000 3.938 0.068
C5 #7 C3 #5 3.479 0.011 0.315 -0.304 0.000 3.938 0.068
C5 #7 C4 #6 3.104 0.516 1.151 -0.635 0.000 3.938 0.068
H1 #8 P1 #1 2.921 0.105 0.462 -0.357 0.000 3.449 0.061
H1 #8 S1 #2 3.321 0.252 0.587 -0.334 0.000 4.182 0.037
H1 #8 C3 #5 2.839 0.211 0.473 -0.262 0.000 3.599 0.028
H1 #8 C4 #6 3.458 -0.026 0.046 -0.073 0.000 3.599 0.028
H2 #9 P1 #1 3.116 -0.020 0.215 -0.235 0.000 3.449 0.061
H2 #9 S1 #2 4.351 -0.035 0.022 -0.058 0.000 4.182 0.037
H2 #9 C3 #5 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H2 #9 C4 #6 2.676 0.488 0.870 -0.382 0.000 3.599 0.028
H3 #10 P1 #1 3.802 -0.047 0.017 -0.064 0.000 3.449 0.061
H3 #10 C3 #5 2.654 0.543 0.946 -0.403 0.000 3.599 0.028
H3 #10 C4 #6 2.791 0.274 0.565 -0.292 0.000 3.599 0.028
H4 #11 P1 #1 3.811 -0.046 0.017 -0.063 0.000 3.449 0.061
H4 #11 S1 #2 4.473 -0.032 0.016 -0.048 0.000 4.182 0.037
H4 #11 C2 #4 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H4 #11 C4 #6 2.650 0.553 0.960 -0.407 0.000 3.599 0.028
H4 #11 H3 #10 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H5 #12 P1 #1 2.969 0.061 0.383 -0.321 0.000 3.449 0.061
H5 #12 S1 #2 3.507 0.085 0.320 -0.235 0.000 4.182 0.037
H5 #12 C2 #4 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H5 #12 C4 #6 2.788 0.278 0.572 -0.294 0.000 3.599 0.028
H5 #12 C5 #7 3.058 0.044 0.206 -0.162 0.000 3.599 0.028
H6 #13 P1 #1 3.074 -0.003 0.254 -0.257 0.000 3.449 0.061
H6 #13 S1 #2 3.011 0.964 1.589 -0.626 0.000 4.182 0.037
H6 #13 C2 #4 2.708 0.420 0.774 -0.355 0.000 3.599 0.028
H6 #13 C4 #6 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028
H6 #13 H1 #8 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H6 #13 H3 #10 2.891 -0.021 0.030 -0.051 0.000 2.970 0.022
H7 #14 P1 #1 3.845 -0.045 0.015 -0.059 0.000 3.449 0.061
H7 #14 C2 #4 2.704 0.428 0.785 -0.358 0.000 3.599 0.028
H7 #14 C3 #5 2.711 0.413 0.765 -0.352 0.000 3.599 0.028
H7 #14 H2 #9 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022
H7 #14 H3 #10 2.555 0.022 0.137 -0.115 0.000 2.970 0.022
H7 #14 H4 #11 2.424 0.089 0.250 -0.161 0.000 2.970 0.022
H8 #15 P1 #1 3.082 -0.007 0.245 -0.252 0.000 3.449 0.061
H8 #15 C2 #4 2.780 0.290 0.589 -0.299 0.000 3.599 0.028
H8 #15 C3 #5 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H8 #15 C5 #7 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H8 #15 H2 #9 2.518 0.036 0.162 -0.126 0.000 2.970 0.022
H9 #16 P1 #1 3.101 -0.014 0.228 -0.242 0.000 3.449 0.061
H9 #16 C2 #4 3.461 -0.026 0.046 -0.072 0.000 3.599 0.028
H9 #16 C3 #5 2.716 0.403 0.750 -0.348 0.000 3.599 0.028
H9 #16 C5 #7 2.690 0.457 0.826 -0.369 0.000 3.599 0.028
H9 #16 H4 #11 2.951 -0.022 0.023 -0.045 0.000 2.970 0.022
H9 #16 H5 #12 2.584 0.013 0.120 -0.107 0.000 2.970 0.022
H10 #17 S1 #2 4.077 -0.037 0.052 -0.088 0.000 4.182 0.037
H10 #17 C1 #3 3.146 0.013 0.148 -0.135 0.000 3.599 0.028
H10 #17 C4 #6 2.864 0.183 0.431 -0.247 0.000 3.599 0.028
H10 #17 H8 #15 2.817 -0.019 0.042 -0.061 0.000 2.970 0.022
H10 #17 H9 #16 2.374 0.130 0.314 -0.184 0.000 2.970 0.022
H11 #18 S1 #2 3.253 0.349 0.731 -0.382 0.000 4.182 0.037
H11 #18 C1 #3 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028
H12 #19 S1 #2 3.424 0.145 0.419 -0.275 0.000 4.182 0.037
H12 #19 C1 #3 2.966 0.095 0.292 -0.197 0.000 3.599 0.028
H12 #19 C3 #5 3.080 0.035 0.190 -0.155 0.000 3.599 0.028
H12 #19 C4 #6 3.132 0.017 0.156 -0.139 0.000 3.599 0.028
H12 #19 H5 #12 2.366 0.138 0.327 -0.189 0.000 2.970 0.022
H12 #19 H9 #16 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
P1A #20 C2 #4 3.630 -0.111 0.269 -0.380 0.000 3.842 0.131
P1A #20 C4 #6 3.964 -0.126 0.088 -0.214 0.000 3.842 0.131
P1A #20 H1 #8 3.706 -0.052 0.024 -0.076 0.000 3.449 0.061
P1A #20 H2 #9 3.201 -0.042 0.155 -0.197 0.000 3.449 0.061
P1A #20 H8 #15 3.498 -0.060 0.051 -0.111 0.000 3.449 0.061
P1A #20 H10 #17 3.271 -0.053 0.119 -0.171 0.000 3.449 0.061
P1A #20 H11 #18 3.537 -0.059 0.044 -0.103 0.000 3.449 0.061
S1A #21 S1 #2 5.210 -0.202 0.069 -0.271 21.720 4.695 0.268
S1A #21 C1 #3 4.010 -0.058 0.366 -0.424 0.000 4.393 0.117
S1A #21 C2 #4 4.212 -0.109 0.199 -0.307 0.000 4.393 0.117
S1A #21 C4 #6 3.767 0.136 0.771 -0.635 0.000 4.393 0.117
S1A #21 C5 #7 3.889 0.013 0.530 -0.517 0.000 4.393 0.117
S1A #21 H2 #9 3.469 0.110 0.362 -0.252 0.000 4.182 0.037
S1A #21 H7 #14 4.580 -0.030 0.011 -0.041 0.000 4.182 0.037
S1A #21 H8 #15 2.862 1.681 2.546 -0.865 0.000 4.182 0.037
S1A #21 H9 #16 4.189 -0.037 0.037 -0.074 0.000 4.182 0.037
S1A #21 H10 #17 3.310 0.266 0.608 -0.341 0.000 4.182 0.037
S1A #21 H11 #18 4.341 -0.035 0.023 -0.059 0.000 4.182 0.037
C1A #22 S1 #2 4.010 -0.058 0.366 -0.424 0.000 4.393 0.117
C1A #22 C5 #7 3.985 -0.067 0.058 -0.125 0.000 3.938 0.068
C1A #22 H11 #18 3.707 -0.027 0.019 -0.046 0.000 3.599 0.028
C5A #23 S1 #2 3.889 0.013 0.530 -0.517 0.000 4.393 0.117
C5A #23 C1 #3 3.985 -0.067 0.058 -0.125 0.000 3.938 0.068
C5A #23 C2 #4 3.461 0.021 0.335 -0.314 0.000 3.938 0.068
C5A #23 H1 #8 3.167 0.008 0.137 -0.129 0.000 3.599 0.028
C5A #23 H2 #9 2.937 0.116 0.326 -0.210 0.000 3.599 0.028
C2A #24 P1 #1 3.630 -0.111 0.269 -0.380 0.000 3.842 0.131
C2A #24 S1 #2 4.212 -0.109 0.199 -0.307 0.000 4.393 0.117
C2A #24 C5 #7 3.461 0.021 0.335 -0.314 0.000 3.938 0.068
C2A #24 H10 #17 3.591 -0.028 0.029 -0.057 0.000 3.599 0.028
C2A #24 H11 #18 2.837 0.214 0.476 -0.263 0.000 3.599 0.028
C2A #24 S1A #21 3.793 0.105 0.713 -0.608 0.000 4.393 0.117
C2A #24 C5A #23 4.234 -0.058 0.026 -0.084 0.000 3.938 0.068
C3A #25 S1A #21 3.409 1.128 2.337 -1.209 0.000 4.393 0.117
C3A #25 C5A #23 3.479 0.011 0.315 -0.304 0.000 3.938 0.068
C4A #26 P1 #1 3.964 -0.126 0.088 -0.214 0.000 3.842 0.131
C4A #26 S1 #2 3.767 0.136 0.771 -0.635 0.000 4.393 0.117
C4A #26 S1A #21 4.556 -0.111 0.073 -0.184 0.000 4.393 0.117
C4A #26 C5A #23 3.104 0.516 1.151 -0.635 0.000 3.938 0.068
H10A #27 P1 #1 3.271 -0.053 0.119 -0.171 0.000 3.449 0.061
H10A #27 S1 #2 3.310 0.266 0.608 -0.341 0.000 4.182 0.037
H10A #27 C2 #4 3.591 -0.028 0.029 -0.057 0.000 3.599 0.028
H10A #27 H1 #8 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022
H10A #27 S1A #21 4.077 -0.037 0.052 -0.088 0.000 4.182 0.037
H10A #27 C1A #22 3.146 0.013 0.148 -0.135 0.000 3.599 0.028
H10A #27 C4A #26 2.864 0.183 0.431 -0.247 0.000 3.599 0.028
H11A #28 P1 #1 3.537 -0.059 0.044 -0.103 0.000 3.449 0.061
H11A #28 S1 #2 4.341 -0.035 0.023 -0.059 0.000 4.182 0.037
H11A #28 C1 #3 3.707 -0.027 0.019 -0.046 0.000 3.599 0.028
H11A #28 C2 #4 2.837 0.214 0.476 -0.263 0.000 3.599 0.028
H11A #28 H1 #8 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H11A #28 H2 #9 2.147 0.531 0.882 -0.352 0.000 2.970 0.022
H11A #28 S1A #21 3.253 0.349 0.731 -0.382 0.000 4.182 0.037
H11A #28 C1A #22 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028
H12A #29 S1A #21 3.424 0.145 0.419 -0.275 0.000 4.182 0.037
H12A #29 C1A #22 2.966 0.095 0.292 -0.197 0.000 3.599 0.028
H12A #29 C3A #25 3.080 0.035 0.190 -0.155 0.000 3.599 0.028
H12A #29 C4A #26 3.132 0.017 0.156 -0.139 0.000 3.599 0.028
H1A #30 P1 #1 3.706 -0.052 0.024 -0.076 0.000 3.449 0.061
H1A #30 C5 #7 3.167 0.008 0.137 -0.129 0.000 3.599 0.028
H1A #30 H10 #17 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022
H1A #30 H11 #18 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H1A #30 P1A #20 2.921 0.105 0.462 -0.357 0.000 3.449 0.061
H1A #30 S1A #21 3.321 0.252 0.587 -0.334 0.000 4.182 0.037
H1A #30 C3A #25 2.839 0.211 0.473 -0.262 0.000 3.599 0.028
H1A #30 C4A #26 3.458 -0.026 0.046 -0.073 0.000 3.599 0.028
H2A #31 P1 #1 3.201 -0.042 0.155 -0.197 0.000 3.449 0.061
H2A #31 S1 #2 3.469 0.110 0.362 -0.252 0.000 4.182 0.037
H2A #31 C5 #7 2.937 0.116 0.326 -0.210 0.000 3.599 0.028
H2A #31 H11 #18 2.147 0.531 0.882 -0.352 0.000 2.970 0.022
H2A #31 P1A #20 3.116 -0.020 0.215 -0.235 0.000 3.449 0.061
H2A #31 S1A #21 4.351 -0.035 0.022 -0.058 0.000 4.182 0.037
H2A #31 C3A #25 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H2A #31 C4A #26 2.676 0.488 0.870 -0.382 0.000 3.599 0.028
H3A #32 P1A #20 3.802 -0.047 0.017 -0.064 0.000 3.449 0.061
H3A #32 C3A #25 2.654 0.543 0.946 -0.403 0.000 3.599 0.028
H3A #32 C4A #26 2.791 0.274 0.565 -0.292 0.000 3.599 0.028
H4A #33 P1A #20 3.811 -0.046 0.017 -0.063 0.000 3.449 0.061
H4A #33 S1A #21 4.473 -0.032 0.016 -0.048 0.000 4.182 0.037
H4A #33 C2A #24 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H4A #33 C4A #26 2.650 0.553 0.960 -0.407 0.000 3.599 0.028
H4A #33 H3A #32 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H5A #34 P1A #20 2.969 0.061 0.383 -0.321 0.000 3.449 0.061
H5A #34 S1A #21 3.507 0.085 0.320 -0.235 0.000 4.182 0.037
H5A #34 C5A #23 3.058 0.044 0.206 -0.162 0.000 3.599 0.028
H5A #34 C2A #24 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H5A #34 C4A #26 2.788 0.278 0.572 -0.294 0.000 3.599 0.028
H5A #34 H12A #29 2.366 0.138 0.327 -0.189 0.000 2.970 0.022
H6A #35 P1A #20 3.074 -0.003 0.254 -0.257 0.000 3.449 0.061
H6A #35 S1A #21 3.011 0.964 1.589 -0.625 0.000 4.182 0.037
H6A #35 C2A #24 2.708 0.420 0.774 -0.355 0.000 3.599 0.028
H6A #35 C4A #26 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028
H6A #35 H1A #30 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H6A #35 H3A #32 2.891 -0.021 0.030 -0.051 0.000 2.970 0.022
H7A #36 S1 #2 4.580 -0.030 0.011 -0.041 0.000 4.182 0.037
H7A #36 P1A #20 3.845 -0.045 0.015 -0.059 0.000 3.449 0.061
H7A #36 C2A #24 2.704 0.428 0.785 -0.358 0.000 3.599 0.028
H7A #36 C3A #25 2.711 0.413 0.765 -0.352 0.000 3.599 0.028
H7A #36 H2A #31 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022
H7A #36 H3A #32 2.555 0.022 0.137 -0.115 0.000 2.970 0.022
H7A #36 H4A #33 2.424 0.089 0.250 -0.161 0.000 2.970 0.022
H8A #37 P1 #1 3.498 -0.060 0.051 -0.111 0.000 3.449 0.061
H8A #37 S1 #2 2.862 1.681 2.546 -0.865 0.000 4.182 0.037
H8A #37 P1A #20 3.082 -0.007 0.245 -0.252 0.000 3.449 0.061
H8A #37 C5A #23 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H8A #37 C2A #24 2.780 0.290 0.589 -0.299 0.000 3.599 0.028
H8A #37 C3A #25 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H8A #37 H10A #27 2.817 -0.019 0.042 -0.061 0.000 2.970 0.022
H8A #37 H2A #31 2.518 0.036 0.162 -0.126 0.000 2.970 0.022
H9A #38 S1 #2 4.189 -0.037 0.037 -0.074 0.000 4.182 0.037
H9A #38 P1A #20 3.101 -0.014 0.228 -0.242 0.000 3.449 0.061
H9A #38 C5A #23 2.690 0.457 0.826 -0.369 0.000 3.599 0.028
H9A #38 C2A #24 3.461 -0.026 0.046 -0.072 0.000 3.599 0.028
H9A #38 C3A #25 2.716 0.403 0.750 -0.348 0.000 3.599 0.028
H9A #38 H10A #27 2.374 0.130 0.314 -0.184 0.000 2.970 0.022
H9A #38 H12A #29 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
H9A #38 H4A #33 2.951 -0.022 0.023 -0.045 0.000 2.970 0.022
H9A #38 H5A #34 2.584 0.013 0.120 -0.107 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(METHYL-T-BUTYL-PHOSPHINE-SULFIDE)-SULFANE 981051406
New Structure Name/Conformational Index: BUPSLD10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PTET P2 #2 PTET S1 #3 S-P S2 #4 S-P
S3 #5 S C11 #6 CR C12 #7 CR C13 #8 CR
C14 #9 CR C15 #10 CR C21 #11 CR C22 #12 CR
C23 #13 CR C24 #14 CR C25 #15 CR H121 #16 HC
H122 #17 HC H123 #18 HC H131 #19 HC H132 #20 HC
H133 #21 HC H141 #22 HC H142 #23 HC H143 #24 HC
H151 #25 HC H152 #26 HC H153 #27 HC H221 #28 HC
H222 #29 HC H223 #30 HC H231 #31 HC H232 #32 HC
H233 #33 HC H241 #34 HC H242 #35 HC H243 #36 HC
H251 #37 HC H252 #38 HC H253 #39 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 P2 #2 25 S1 #3 72 S2 #4 72
S3 #5 15 C11 #6 1 C12 #7 1 C13 #8 1
C14 #9 1 C15 #10 1 C21 #11 1 C22 #12 1
C23 #13 1 C24 #14 1 C25 #15 1 H121 #16 5
H122 #17 5 H123 #18 5 H131 #19 5 H132 #20 5
H133 #21 5 H141 #22 5 H142 #23 5 H143 #24 5
H151 #25 5 H152 #26 5 H153 #27 5 H221 #28 5
H222 #29 5 H223 #30 5 H231 #31 5 H232 #32 5
H233 #33 5 H241 #34 5 H242 #35 5 H243 #36 5
H251 #37 5 H252 #38 5 H253 #39 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 P2 #2 0.000 S1 #3 0.000 S2 #4 0.000
S3 #5 0.000 C11 #6 0.000 C12 #7 0.000 C13 #8 0.000
C14 #9 0.000 C15 #10 0.000 C21 #11 0.000 C22 #12 0.000
C23 #13 0.000 C24 #14 0.000 C25 #15 0.000 H121 #16 0.000
H122 #17 0.000 H123 #18 0.000 H131 #19 0.000 H132 #20 0.000
H133 #21 0.000 H141 #22 0.000 H142 #23 0.000 H143 #24 0.000
H151 #25 0.000 H152 #26 0.000 H153 #27 0.000 H221 #28 0.000
H222 #29 0.000 H223 #30 0.000 H231 #31 0.000 H232 #32 0.000
H233 #33 0.000 H241 #34 0.000 H242 #35 0.000 H243 #36 0.000
H251 #37 0.000 H252 #38 0.000 H253 #39 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.925 P2 #2 0.925 S1 #3 -0.677 S2 #4 -0.677
S3 #5 -0.496 C11 #6 0.000 C12 #7 0.000 C13 #8 0.000
C14 #9 0.000 C15 #10 0.000 C21 #11 0.000 C22 #12 0.000
C23 #13 0.000 C24 #14 0.000 C25 #15 0.000 H121 #16 0.000
H122 #17 0.000 H123 #18 0.000 H131 #19 0.000 H132 #20 0.000
H133 #21 0.000 H141 #22 0.000 H142 #23 0.000 H143 #24 0.000
H151 #25 0.000 H152 #26 0.000 H153 #27 0.000 H221 #28 0.000
H222 #29 0.000 H223 #30 0.000 H231 #31 0.000 H232 #32 0.000
H233 #33 0.000 H241 #34 0.000 H242 #35 0.000 H243 #36 0.000
H251 #37 0.000 H252 #38 0.000 H253 #39 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -16.46524
Bond Stretching 5.38558
Angle Bending 3.90493
Out-of-Plane Bending 0.00000
Stretch-Bend -0.75361
Bond Torsion
Rotatable Bonds 0.75078
Ring Bonds 0.00000
Total Torsion 0.75078
Nonbonded
vdW Repulsion 62.75849
vdW Attraction -43.96560
Net vdW 18.79289
Electrostatic -44.54580
RMS gradient = 2.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 S1 #3 25 72 0 1.964 1.950 0.014 0.050 3.744
P1 #1 S3 #5 25 15 0 2.111 2.112 -0.001 0.000 2.319
P1 #1 C11 #6 25 1 0 1.906 1.810 0.096 1.651 2.980
P1 #1 C15 #10 25 1 0 1.808 1.810 -0.002 0.001 2.980
P2 #2 S2 #4 25 72 0 1.964 1.950 0.014 0.050 3.744
P2 #2 S3 #5 25 15 0 2.111 2.112 -0.001 0.000 2.319
P2 #2 C21 #11 25 1 0 1.906 1.810 0.096 1.649 2.980
P2 #2 C25 #15 25 1 0 1.808 1.810 -0.002 0.001 2.980
C11 #6 C12 #7 1 1 0 1.543 1.508 0.035 0.351 4.258
C11 #6 C13 #8 1 1 0 1.542 1.508 0.034 0.325 4.258
C11 #6 C14 #9 1 1 0 1.541 1.508 0.033 0.304 4.258
C12 #7 H121 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C12 #7 H122 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #7 H123 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C13 #8 H131 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C13 #8 H132 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #8 H133 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #9 H141 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C14 #9 H142 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #9 H143 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C15 #10 H151 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #10 H152 #26 1 5 0 1.092 1.093 -0.001 0.000 4.766
C15 #10 H153 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C21 #11 C22 #12 1 1 0 1.543 1.508 0.035 0.351 4.258
C21 #11 C23 #13 1 1 0 1.542 1.508 0.034 0.325 4.258
C21 #11 C24 #14 1 1 0 1.541 1.508 0.033 0.305 4.258
C22 #12 H221 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C22 #12 H222 #29 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #12 H223 #30 1 5 0 1.096 1.093 0.003 0.003 4.766
C23 #13 H231 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C23 #13 H232 #32 1 5 0 1.094 1.093 0.001 0.000 4.766
C23 #13 H233 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C24 #14 H241 #34 1 5 0 1.093 1.093 0.000 0.000 4.766
C24 #14 H242 #35 1 5 0 1.094 1.093 0.001 0.000 4.766
C24 #14 H243 #36 1 5 0 1.096 1.093 0.003 0.003 4.766
C25 #15 H251 #37 1 5 0 1.093 1.093 0.000 0.000 4.766
C25 #15 H252 #38 1 5 0 1.092 1.093 -0.001 0.000 4.766
C25 #15 H253 #39 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 5.3856
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 P1 #1 S3 72 25 15 0 116.835 119.729 -2.894 0.175 0.933
S1 P1 #1 C11 72 25 1 0 112.278 111.306 0.972 0.020 0.976
S1 P1 #1 C15 72 25 1 0 111.752 111.306 0.446 0.004 0.976
S3 P1 #1 C11 15 25 1 0 104.923 103.431 1.492 0.052 1.074
S3 P1 #1 C15 15 25 1 0 107.633 103.431 4.202 0.404 1.074
C11 P1 #1 C15 1 25 1 0 102.196 99.158 3.038 0.212 1.072
S2 P2 #2 S3 72 25 15 0 116.838 119.729 -2.891 0.174 0.933
S2 P2 #2 C21 72 25 1 0 112.275 111.306 0.969 0.020 0.976
S2 P2 #2 C25 72 25 1 0 111.751 111.306 0.445 0.004 0.976
S3 P2 #2 C21 15 25 1 0 104.926 103.431 1.495 0.052 1.074
S3 P2 #2 C25 15 25 1 0 107.635 103.431 4.204 0.404 1.074
C21 P2 #2 C25 1 25 1 0 102.192 99.158 3.034 0.212 1.072
P1 S3 #5 P2 25 15 25 0 105.750 99.505 6.245 0.774 0.947
P1 C11 #6 C12 25 1 1 0 109.728 112.356 -2.628 0.124 0.803
P1 C11 #6 C13 25 1 1 0 111.024 112.356 -1.332 0.032 0.803
P1 C11 #6 C14 25 1 1 0 111.572 112.356 -0.784 0.011 0.803
C12 C11 #6 C13 1 1 1 0 108.121 109.608 -1.487 0.042 0.851
C12 C11 #6 C14 1 1 1 0 108.266 109.608 -1.342 0.034 0.851
C13 C11 #6 C14 1 1 1 0 108.020 109.608 -1.588 0.048 0.851
C11 C12 #7 H121 1 1 5 0 111.435 110.549 0.886 0.011 0.636
C11 C12 #7 H122 1 1 5 0 111.250 110.549 0.701 0.007 0.636
C11 C12 #7 H123 1 1 5 0 111.336 110.549 0.787 0.009 0.636
H121 C12 #7 H122 5 1 5 0 107.570 108.836 -1.266 0.018 0.516
H121 C12 #7 H123 5 1 5 0 107.421 108.836 -1.415 0.023 0.516
H122 C12 #7 H123 5 1 5 0 107.628 108.836 -1.208 0.017 0.516
C11 C13 #8 H131 1 1 5 0 111.142 110.549 0.593 0.005 0.636
C11 C13 #8 H132 1 1 5 0 111.465 110.549 0.916 0.012 0.636
C11 C13 #8 H133 1 1 5 0 111.597 110.549 1.048 0.015 0.636
H131 C13 #8 H132 5 1 5 0 107.455 108.836 -1.381 0.022 0.516
H131 C13 #8 H133 5 1 5 0 107.403 108.836 -1.433 0.023 0.516
H132 C13 #8 H133 5 1 5 0 107.563 108.836 -1.273 0.018 0.516
C11 C14 #9 H141 1 1 5 0 111.768 110.549 1.219 0.021 0.636
C11 C14 #9 H142 1 1 5 0 111.455 110.549 0.906 0.011 0.636
C11 C14 #9 H143 1 1 5 0 111.093 110.549 0.544 0.004 0.636
H141 C14 #9 H142 5 1 5 0 107.640 108.836 -1.196 0.016 0.516
H141 C14 #9 H143 5 1 5 0 107.404 108.836 -1.432 0.023 0.516
H142 C14 #9 H143 5 1 5 0 107.254 108.836 -1.582 0.029 0.516
P1 C15 #10 H151 25 1 5 0 111.060 109.486 1.574 0.026 0.487
P1 C15 #10 H152 25 1 5 0 111.536 109.486 2.050 0.044 0.487
P1 C15 #10 H153 25 1 5 0 110.392 109.486 0.906 0.009 0.487
H151 C15 #10 H152 5 1 5 0 108.312 108.836 -0.524 0.003 0.516
H151 C15 #10 H153 5 1 5 0 106.951 108.836 -1.885 0.041 0.516
H152 C15 #10 H153 5 1 5 0 108.434 108.836 -0.402 0.002 0.516
P2 C21 #11 C22 25 1 1 0 109.732 112.356 -2.624 0.123 0.803
P2 C21 #11 C23 25 1 1 0 111.033 112.356 -1.323 0.031 0.803
P2 C21 #11 C24 25 1 1 0 111.575 112.356 -0.781 0.011 0.803
C22 C21 #11 C23 1 1 1 0 108.115 109.608 -1.493 0.042 0.851
C22 C21 #11 C24 1 1 1 0 108.257 109.608 -1.351 0.034 0.851
C23 C21 #11 C24 1 1 1 0 108.017 109.608 -1.591 0.048 0.851
C21 C22 #12 H221 1 1 5 0 111.334 110.549 0.785 0.009 0.636
C21 C22 #12 H222 1 1 5 0 111.438 110.549 0.889 0.011 0.636
C21 C22 #12 H223 1 1 5 0 111.260 110.549 0.711 0.007 0.636
H221 C22 #12 H222 5 1 5 0 107.412 108.836 -1.424 0.023 0.516
H221 C22 #12 H223 5 1 5 0 107.624 108.836 -1.212 0.017 0.516
H222 C22 #12 H223 5 1 5 0 107.570 108.836 -1.266 0.018 0.516
C21 C23 #13 H231 1 1 5 0 111.149 110.549 0.600 0.005 0.636
C21 C23 #13 H232 1 1 5 0 111.592 110.549 1.043 0.015 0.636
C21 C23 #13 H233 1 1 5 0 111.462 110.549 0.913 0.012 0.636
H231 C23 #13 H232 5 1 5 0 107.404 108.836 -1.432 0.023 0.516
H231 C23 #13 H233 5 1 5 0 107.454 108.836 -1.382 0.022 0.516
H232 C23 #13 H233 5 1 5 0 107.564 108.836 -1.272 0.018 0.516
C21 C24 #14 H241 1 1 5 0 111.771 110.549 1.222 0.021 0.636
C21 C24 #14 H242 1 1 5 0 111.450 110.549 0.901 0.011 0.636
C21 C24 #14 H243 1 1 5 0 111.102 110.549 0.553 0.004 0.636
H241 C24 #14 H242 5 1 5 0 107.636 108.836 -1.200 0.016 0.516
H241 C24 #14 H243 5 1 5 0 107.407 108.836 -1.429 0.023 0.516
H242 C24 #14 H243 5 1 5 0 107.249 108.836 -1.587 0.029 0.516
P2 C25 #15 H251 25 1 5 0 111.063 109.486 1.577 0.026 0.487
P2 C25 #15 H252 25 1 5 0 111.536 109.486 2.050 0.044 0.487
P2 C25 #15 H253 25 1 5 0 110.392 109.486 0.906 0.009 0.487
H251 C25 #15 H252 5 1 5 0 108.311 108.836 -0.525 0.003 0.516
H251 C25 #15 H253 5 1 5 0 106.948 108.836 -1.888 0.041 0.516
H252 C25 #15 H253 5 1 5 0 108.435 108.836 -0.401 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 3.9049
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 P1 #1 S3 72 25 15 0 116.835 -2.894 0.014 -0.025 0.250
S3 P1 #1 S1 15 25 72 0 116.835 -2.894 -0.001 0.002 0.250
S1 P1 #1 C11 72 25 1 0 112.278 0.972 0.014 0.008 0.250
C11 P1 #1 S1 1 25 72 0 112.278 0.972 0.096 0.059 0.250
S1 P1 #1 C15 72 25 1 0 111.752 0.446 0.014 0.004 0.250
C15 P1 #1 S1 1 25 72 0 111.752 0.446 -0.002 0.000 0.250
S3 P1 #1 C11 15 25 1 0 104.923 1.492 -0.001 -0.001 0.250
C11 P1 #1 S3 1 25 15 0 104.923 1.492 0.096 0.090 0.250
S3 P1 #1 C15 15 25 1 0 107.633 4.202 -0.001 -0.003 0.250
C15 P1 #1 S3 1 25 15 0 107.633 4.202 -0.002 -0.004 0.250
C11 P1 #1 C15 1 25 1 0 102.196 3.038 0.096 0.221 0.300
C15 P1 #1 C11 1 25 1 0 102.196 3.038 -0.002 -0.004 0.300
S2 P2 #2 S3 72 25 15 0 116.838 -2.891 0.014 -0.025 0.250
S3 P2 #2 S2 15 25 72 0 116.838 -2.891 -0.001 0.002 0.250
S2 P2 #2 C21 72 25 1 0 112.275 0.969 0.014 0.008 0.250
C21 P2 #2 S2 1 25 72 0 112.275 0.969 0.096 0.059 0.250
S2 P2 #2 C25 72 25 1 0 111.751 0.445 0.014 0.004 0.250
C25 P2 #2 S2 1 25 72 0 111.751 0.445 -0.002 0.000 0.250
S3 P2 #2 C21 15 25 1 0 104.926 1.495 -0.001 -0.001 0.250
C21 P2 #2 S3 1 25 15 0 104.926 1.495 0.096 0.090 0.250
S3 P2 #2 C25 15 25 1 0 107.635 4.204 -0.001 -0.003 0.250
C25 P2 #2 S3 1 25 15 0 107.635 4.204 -0.002 -0.004 0.250
C21 P2 #2 C25 1 25 1 0 102.192 3.034 0.096 0.220 0.300
C25 P2 #2 C21 1 25 1 0 102.192 3.034 -0.002 -0.004 0.300
P1 S3 #5 P2 25 15 25 0 105.750 6.245 -0.001 -0.004 0.250
P2 S3 #5 P1 25 15 25 0 105.750 6.245 -0.001 -0.005 0.250
P1 C11 #6 C12 25 1 1 0 109.728 -2.628 0.096 -0.318 0.500
C12 C11 #6 P1 1 1 25 0 109.728 -2.628 0.035 -0.069 0.300
P1 C11 #6 C13 25 1 1 0 111.024 -1.332 0.096 -0.161 0.500
C13 C11 #6 P1 1 1 25 0 111.024 -1.332 0.034 -0.034 0.300
P1 C11 #6 C14 25 1 1 0 111.572 -0.784 0.096 -0.095 0.500
C14 C11 #6 P1 1 1 25 0 111.572 -0.784 0.033 -0.019 0.300
C12 C11 #6 C13 1 1 1 0 108.121 -1.487 0.035 -0.027 0.206
C13 C11 #6 C12 1 1 1 0 108.121 -1.487 0.034 -0.026 0.206
C12 C11 #6 C14 1 1 1 0 108.266 -1.342 0.035 -0.024 0.206
C14 C11 #6 C12 1 1 1 0 108.266 -1.342 0.033 -0.023 0.206
C13 C11 #6 C14 1 1 1 0 108.020 -1.588 0.034 -0.028 0.206
C14 C11 #6 C13 1 1 1 0 108.020 -1.588 0.033 -0.027 0.206
C11 C12 #7 H121 1 1 5 0 111.435 0.886 0.035 0.018 0.227
H121 C12 #7 C11 5 1 1 0 111.435 0.886 0.001 0.000 0.070
C11 C12 #7 H122 1 1 5 0 111.250 0.701 0.035 0.014 0.227
H122 C12 #7 C11 5 1 1 0 111.250 0.701 0.003 0.000 0.070
C11 C12 #7 H123 1 1 5 0 111.336 0.787 0.035 0.016 0.227
H123 C12 #7 C11 5 1 1 0 111.336 0.787 0.001 0.000 0.070
H121 C12 #7 H122 5 1 5 0 107.570 -1.266 0.001 0.000 0.115
H122 C12 #7 H121 5 1 5 0 107.570 -1.266 0.003 -0.001 0.115
H121 C12 #7 H123 5 1 5 0 107.421 -1.415 0.001 0.000 0.115
H123 C12 #7 H121 5 1 5 0 107.421 -1.415 0.001 0.000 0.115
H122 C12 #7 H123 5 1 5 0 107.628 -1.208 0.003 -0.001 0.115
H123 C12 #7 H122 5 1 5 0 107.628 -1.208 0.001 0.000 0.115
C11 C13 #8 H131 1 1 5 0 111.142 0.593 0.034 0.011 0.227
H131 C13 #8 C11 5 1 1 0 111.142 0.593 0.003 0.000 0.070
C11 C13 #8 H132 1 1 5 0 111.465 0.916 0.034 0.018 0.227
H132 C13 #8 C11 5 1 1 0 111.465 0.916 0.000 0.000 0.070
C11 C13 #8 H133 1 1 5 0 111.597 1.048 0.034 0.020 0.227
H133 C13 #8 C11 5 1 1 0 111.597 1.048 0.001 0.000 0.070
H131 C13 #8 H132 5 1 5 0 107.455 -1.381 0.003 -0.001 0.115
H132 C13 #8 H131 5 1 5 0 107.455 -1.381 0.000 0.000 0.115
H131 C13 #8 H133 5 1 5 0 107.403 -1.433 0.003 -0.001 0.115
H133 C13 #8 H131 5 1 5 0 107.403 -1.433 0.001 0.000 0.115
H132 C13 #8 H133 5 1 5 0 107.563 -1.273 0.000 0.000 0.115
H133 C13 #8 H132 5 1 5 0 107.563 -1.273 0.001 0.000 0.115
C11 C14 #9 H141 1 1 5 0 111.768 1.219 0.033 0.023 0.227
H141 C14 #9 C11 5 1 1 0 111.768 1.219 0.000 0.000 0.070
C11 C14 #9 H142 1 1 5 0 111.455 0.906 0.033 0.017 0.227
H142 C14 #9 C11 5 1 1 0 111.455 0.906 0.001 0.000 0.070
C11 C14 #9 H143 1 1 5 0 111.093 0.544 0.033 0.010 0.227
H143 C14 #9 C11 5 1 1 0 111.093 0.544 0.003 0.000 0.070
H141 C14 #9 H142 5 1 5 0 107.640 -1.196 0.000 0.000 0.115
H142 C14 #9 H141 5 1 5 0 107.640 -1.196 0.001 0.000 0.115
H141 C14 #9 H143 5 1 5 0 107.404 -1.432 0.000 0.000 0.115
H143 C14 #9 H141 5 1 5 0 107.404 -1.432 0.003 -0.001 0.115
H142 C14 #9 H143 5 1 5 0 107.254 -1.582 0.001 0.000 0.115
H143 C14 #9 H142 5 1 5 0 107.254 -1.582 0.003 -0.001 0.115
P1 C15 #10 H151 25 1 5 0 111.060 1.574 -0.002 -0.002 0.350
H151 C15 #10 P1 5 1 25 0 111.060 1.574 0.000 0.000 0.050
P1 C15 #10 H152 25 1 5 0 111.536 2.050 -0.002 -0.003 0.350
H152 C15 #10 P1 5 1 25 0 111.536 2.050 -0.001 0.000 0.050
P1 C15 #10 H153 25 1 5 0 110.392 0.906 -0.002 -0.001 0.350
H153 C15 #10 P1 5 1 25 0 110.392 0.906 0.000 0.000 0.050
H151 C15 #10 H152 5 1 5 0 108.312 -0.524 0.000 0.000 0.115
H152 C15 #10 H151 5 1 5 0 108.312 -0.524 -0.001 0.000 0.115
H151 C15 #10 H153 5 1 5 0 106.951 -1.885 0.000 0.000 0.115
H153 C15 #10 H151 5 1 5 0 106.951 -1.885 0.000 0.000 0.115
H152 C15 #10 H153 5 1 5 0 108.434 -0.402 -0.001 0.000 0.115
H153 C15 #10 H152 5 1 5 0 108.434 -0.402 0.000 0.000 0.115
P2 C21 #11 C22 25 1 1 0 109.732 -2.624 0.096 -0.317 0.500
C22 C21 #11 P2 1 1 25 0 109.732 -2.624 0.035 -0.069 0.300
P2 C21 #11 C23 25 1 1 0 111.033 -1.323 0.096 -0.160 0.500
C23 C21 #11 P2 1 1 25 0 111.033 -1.323 0.034 -0.034 0.300
P2 C21 #11 C24 25 1 1 0 111.575 -0.781 0.096 -0.094 0.500
C24 C21 #11 P2 1 1 25 0 111.575 -0.781 0.033 -0.019 0.300
C22 C21 #11 C23 1 1 1 0 108.115 -1.493 0.035 -0.027 0.206
C23 C21 #11 C22 1 1 1 0 108.115 -1.493 0.034 -0.026 0.206
C22 C21 #11 C24 1 1 1 0 108.257 -1.351 0.035 -0.024 0.206
C24 C21 #11 C22 1 1 1 0 108.257 -1.351 0.033 -0.023 0.206
C23 C21 #11 C24 1 1 1 0 108.017 -1.591 0.034 -0.028 0.206
C24 C21 #11 C23 1 1 1 0 108.017 -1.591 0.033 -0.027 0.206
C21 C22 #12 H221 1 1 5 0 111.334 0.785 0.035 0.016 0.227
H221 C22 #12 C21 5 1 1 0 111.334 0.785 0.001 0.000 0.070
C21 C22 #12 H222 1 1 5 0 111.438 0.889 0.035 0.018 0.227
H222 C22 #12 C21 5 1 1 0 111.438 0.889 0.001 0.000 0.070
C21 C22 #12 H223 1 1 5 0 111.260 0.711 0.035 0.014 0.227
H223 C22 #12 C21 5 1 1 0 111.260 0.711 0.003 0.000 0.070
H221 C22 #12 H222 5 1 5 0 107.412 -1.424 0.001 -0.001 0.115
H222 C22 #12 H221 5 1 5 0 107.412 -1.424 0.001 0.000 0.115
H221 C22 #12 H223 5 1 5 0 107.624 -1.212 0.001 0.000 0.115
H223 C22 #12 H221 5 1 5 0 107.624 -1.212 0.003 -0.001 0.115
H222 C22 #12 H223 5 1 5 0 107.570 -1.266 0.001 0.000 0.115
H223 C22 #12 H222 5 1 5 0 107.570 -1.266 0.003 -0.001 0.115
C21 C23 #13 H231 1 1 5 0 111.149 0.600 0.034 0.012 0.227
H231 C23 #13 C21 5 1 1 0 111.149 0.600 0.003 0.000 0.070
C21 C23 #13 H232 1 1 5 0 111.592 1.043 0.034 0.020 0.227
H232 C23 #13 C21 5 1 1 0 111.592 1.043 0.001 0.000 0.070
C21 C23 #13 H233 1 1 5 0 111.462 0.913 0.034 0.018 0.227
H233 C23 #13 C21 5 1 1 0 111.462 0.913 0.000 0.000 0.070
H231 C23 #13 H232 5 1 5 0 107.404 -1.432 0.003 -0.001 0.115
H232 C23 #13 H231 5 1 5 0 107.404 -1.432 0.001 0.000 0.115
H231 C23 #13 H233 5 1 5 0 107.454 -1.382 0.003 -0.001 0.115
H233 C23 #13 H231 5 1 5 0 107.454 -1.382 0.000 0.000 0.115
H232 C23 #13 H233 5 1 5 0 107.564 -1.272 0.001 0.000 0.115
H233 C23 #13 H232 5 1 5 0 107.564 -1.272 0.000 0.000 0.115
C21 C24 #14 H241 1 1 5 0 111.771 1.222 0.033 0.023 0.227
H241 C24 #14 C21 5 1 1 0 111.771 1.222 0.000 0.000 0.070
C21 C24 #14 H242 1 1 5 0 111.450 0.901 0.033 0.017 0.227
H242 C24 #14 C21 5 1 1 0 111.450 0.901 0.001 0.000 0.070
C21 C24 #14 H243 1 1 5 0 111.102 0.553 0.033 0.010 0.227
H243 C24 #14 C21 5 1 1 0 111.102 0.553 0.003 0.000 0.070
H241 C24 #14 H242 5 1 5 0 107.636 -1.200 0.000 0.000 0.115
H242 C24 #14 H241 5 1 5 0 107.636 -1.200 0.001 0.000 0.115
H241 C24 #14 H243 5 1 5 0 107.407 -1.429 0.000 0.000 0.115
H243 C24 #14 H241 5 1 5 0 107.407 -1.429 0.003 -0.001 0.115
H242 C24 #14 H243 5 1 5 0 107.249 -1.587 0.001 0.000 0.115
H243 C24 #14 H242 5 1 5 0 107.249 -1.587 0.003 -0.001 0.115
P2 C25 #15 H251 25 1 5 0 111.063 1.577 -0.002 -0.002 0.350
H251 C25 #15 P2 5 1 25 0 111.063 1.577 0.000 0.000 0.050
P2 C25 #15 H252 25 1 5 0 111.536 2.050 -0.002 -0.003 0.350
H252 C25 #15 P2 5 1 25 0 111.536 2.050 -0.001 0.000 0.050
P2 C25 #15 H253 25 1 5 0 110.392 0.906 -0.002 -0.001 0.350
H253 C25 #15 P2 5 1 25 0 110.392 0.906 0.000 0.000 0.050
H251 C25 #15 H252 5 1 5 0 108.311 -0.525 0.000 0.000 0.115
H252 C25 #15 H251 5 1 5 0 108.311 -0.525 -0.001 0.000 0.115
H251 C25 #15 H253 5 1 5 0 106.948 -1.888 0.000 0.000 0.115
H253 C25 #15 H251 5 1 5 0 106.948 -1.888 0.000 0.000 0.115
H252 C25 #15 H253 5 1 5 0 108.435 -0.401 -0.001 0.000 0.115
H253 C25 #15 H252 5 1 5 0 108.435 -0.401 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7536
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 S3 #5 P2 #2 S2 25 15 25 72 0 -77.399 0.069 0.000 0.000 0.358
P1 S3 #5 P2 #2 C21 25 15 25 1 0 157.536 0.110 0.000 0.000 0.358
P1 S3 #5 P2 #2 C25 25 15 25 1 0 49.231 0.028 0.000 0.000 0.358
P1 C11 #6 C12 #7 H121 25 1 1 5 0 -60.771 0.000 0.000 0.000 0.295
P1 C11 #6 C12 #7 H122 25 1 1 5 0 179.188 0.000 0.000 0.000 0.295
P1 C11 #6 C12 #7 H123 25 1 1 5 0 59.139 0.000 0.000 0.000 0.295
P1 C11 #6 C13 #8 H131 25 1 1 5 0 -179.465 0.000 0.000 0.000 0.295
P1 C11 #6 C13 #8 H132 25 1 1 5 0 60.693 0.000 0.000 0.000 0.295
P1 C11 #6 C13 #8 H133 25 1 1 5 0 -59.598 0.000 0.000 0.000 0.295
P1 C11 #6 C14 #9 H141 25 1 1 5 0 57.880 0.001 0.000 0.000 0.295
P1 C11 #6 C14 #9 H142 25 1 1 5 0 -62.620 0.001 0.000 0.000 0.295
P1 C11 #6 C14 #9 H143 25 1 1 5 0 177.830 0.001 0.000 0.000 0.295
P2 S3 #5 P1 #1 S1 25 15 25 72 0 -77.397 0.069 0.000 0.000 0.358
P2 S3 #5 P1 #1 C11 25 15 25 1 0 157.537 0.110 0.000 0.000 0.358
P2 S3 #5 P1 #1 C15 25 15 25 1 0 49.230 0.028 0.000 0.000 0.358
P2 C21 #11 C22 #12 H221 25 1 1 5 0 59.136 0.000 0.000 0.000 0.295
P2 C21 #11 C22 #12 H222 25 1 1 5 0 -60.764 0.000 0.000 0.000 0.295
P2 C21 #11 C22 #12 H223 25 1 1 5 0 179.185 0.000 0.000 0.000 0.295
P2 C21 #11 C23 #13 H231 25 1 1 5 0 -179.466 0.000 0.000 0.000 0.295
P2 C21 #11 C23 #13 H232 25 1 1 5 0 -59.597 0.000 0.000 0.000 0.295
P2 C21 #11 C23 #13 H233 25 1 1 5 0 60.690 0.000 0.000 0.000 0.295
P2 C21 #11 C24 #14 H241 25 1 1 5 0 57.869 0.001 0.000 0.000 0.295
P2 C21 #11 C24 #14 H242 25 1 1 5 0 -62.625 0.001 0.000 0.000 0.295
P2 C21 #11 C24 #14 H243 25 1 1 5 0 177.830 0.001 0.000 0.000 0.295
S1 P1 #1 C11 #6 C12 72 25 1 1 0 -64.561 0.004 0.000 0.000 0.300
S1 P1 #1 C11 #6 C13 72 25 1 1 0 54.899 0.005 0.000 0.000 0.300
S1 P1 #1 C11 #6 C14 72 25 1 1 0 175.451 0.004 0.000 0.000 0.300
S1 P1 #1 C15 #10 H151 72 25 1 5 0 -62.737 0.001 0.000 0.000 0.243
S1 P1 #1 C15 #10 H152 72 25 1 5 0 176.339 0.002 0.000 0.000 0.243
S1 P1 #1 C15 #10 H153 72 25 1 5 0 55.717 0.003 0.000 0.000 0.243
S2 P2 #2 C21 #11 C22 72 25 1 1 0 -64.567 0.004 0.000 0.000 0.300
S2 P2 #2 C21 #11 C23 72 25 1 1 0 54.894 0.005 0.000 0.000 0.300
S2 P2 #2 C21 #11 C24 72 25 1 1 0 175.451 0.004 0.000 0.000 0.300
S2 P2 #2 C25 #15 H251 72 25 1 5 0 -62.732 0.001 0.000 0.000 0.243
S2 P2 #2 C25 #15 H252 72 25 1 5 0 176.343 0.002 0.000 0.000 0.243
S2 P2 #2 C25 #15 H253 72 25 1 5 0 55.719 0.003 0.000 0.000 0.243
S3 P1 #1 C11 #6 C12 15 25 1 1 0 63.322 0.002 0.000 0.000 0.300
S3 P1 #1 C11 #6 C13 15 25 1 1 0 -177.218 0.002 0.000 0.000 0.300
S3 P1 #1 C11 #6 C14 15 25 1 1 0 -56.666 0.002 0.000 0.000 0.300
S3 P1 #1 C15 #10 H151 15 25 1 5 0 167.709 0.030 0.000 0.000 0.300
S3 P1 #1 C15 #10 H152 15 25 1 5 0 46.784 0.035 0.000 0.000 0.300
S3 P1 #1 C15 #10 H153 15 25 1 5 0 -73.838 0.038 0.000 0.000 0.300
S3 P2 #2 C21 #11 C22 15 25 1 1 0 63.319 0.002 0.000 0.000 0.300
S3 P2 #2 C21 #11 C23 15 25 1 1 0 -177.220 0.002 0.000 0.000 0.300
S3 P2 #2 C21 #11 C24 15 25 1 1 0 -56.663 0.002 0.000 0.000 0.300
S3 P2 #2 C25 #15 H251 15 25 1 5 0 167.708 0.030 0.000 0.000 0.300
S3 P2 #2 C25 #15 H252 15 25 1 5 0 46.783 0.035 0.000 0.000 0.300
S3 P2 #2 C25 #15 H253 15 25 1 5 0 -73.840 0.038 0.000 0.000 0.300
C11 P1 #1 C15 #10 H151 1 25 1 5 0 57.517 0.109 0.000 0.152 0.235
C11 P1 #1 C15 #10 H152 1 25 1 5 0 -63.407 0.123 0.000 0.152 0.235
C11 P1 #1 C15 #10 H153 1 25 1 5 0 175.971 0.003 0.000 0.152 0.235
C12 C11 #6 P1 #1 C15 1 1 25 1 0 175.553 0.002 0.000 -0.207 0.232
C12 C11 #6 C13 #8 H131 1 1 1 5 0 -59.048 0.021 0.639 -0.630 0.264
C12 C11 #6 C13 #8 H132 1 1 1 5 0 -178.891 0.000 0.639 -0.630 0.264
C12 C11 #6 C13 #8 H133 1 1 1 5 0 60.818 -0.005 0.639 -0.630 0.264
C12 C11 #6 C14 #9 H141 1 1 1 5 0 -62.966 -0.034 0.639 -0.630 0.264
C12 C11 #6 C14 #9 H142 1 1 1 5 0 176.534 0.000 0.639 -0.630 0.264
C12 C11 #6 C14 #9 H143 1 1 1 5 0 56.985 0.052 0.639 -0.630 0.264
C13 C11 #6 P1 #1 C15 1 1 25 1 0 -64.988 -0.166 0.000 -0.207 0.232
C13 C11 #6 C12 #7 H121 1 1 1 5 0 178.006 0.000 0.639 -0.630 0.264
C13 C11 #6 C12 #7 H122 1 1 1 5 0 57.965 0.037 0.639 -0.630 0.264
C13 C11 #6 C12 #7 H123 1 1 1 5 0 -62.084 -0.022 0.639 -0.630 0.264
C13 C11 #6 C14 #9 H141 1 1 1 5 0 -179.824 0.000 0.639 -0.630 0.264
C13 C11 #6 C14 #9 H142 1 1 1 5 0 59.676 0.011 0.639 -0.630 0.264
C13 C11 #6 C14 #9 H143 1 1 1 5 0 -59.874 0.009 0.639 -0.630 0.264
C14 C11 #6 P1 #1 C15 1 1 25 1 0 55.565 -0.138 0.000 -0.207 0.232
C14 C11 #6 C12 #7 H121 1 1 1 5 0 61.212 -0.010 0.639 -0.630 0.264
C14 C11 #6 C12 #7 H122 1 1 1 5 0 -58.829 0.024 0.639 -0.630 0.264
C14 C11 #6 C12 #7 H123 1 1 1 5 0 -178.878 0.000 0.639 -0.630 0.264
C14 C11 #6 C13 #8 H131 1 1 1 5 0 57.904 0.038 0.639 -0.630 0.264
C14 C11 #6 C13 #8 H132 1 1 1 5 0 -61.939 -0.020 0.639 -0.630 0.264
C14 C11 #6 C13 #8 H133 1 1 1 5 0 177.771 0.000 0.639 -0.630 0.264
C21 P2 #2 C25 #15 H251 1 25 1 5 0 57.515 0.109 0.000 0.152 0.235
C21 P2 #2 C25 #15 H252 1 25 1 5 0 -63.410 0.123 0.000 0.152 0.235
C21 P2 #2 C25 #15 H253 1 25 1 5 0 175.967 0.003 0.000 0.152 0.235
C22 C21 #11 P2 #2 C25 1 1 25 1 0 175.552 0.002 0.000 -0.207 0.232
C22 C21 #11 C23 #13 H231 1 1 1 5 0 -59.043 0.021 0.639 -0.630 0.264
C22 C21 #11 C23 #13 H232 1 1 1 5 0 60.826 -0.005 0.639 -0.630 0.264
C22 C21 #11 C23 #13 H233 1 1 1 5 0 -178.887 0.000 0.639 -0.630 0.264
C22 C21 #11 C24 #14 H241 1 1 1 5 0 -62.978 -0.034 0.639 -0.630 0.264
C22 C21 #11 C24 #14 H242 1 1 1 5 0 176.529 0.000 0.639 -0.630 0.264
C22 C21 #11 C24 #14 H243 1 1 1 5 0 56.983 0.052 0.639 -0.630 0.264
C23 C21 #11 P2 #2 C25 1 1 25 1 0 -64.988 -0.166 0.000 -0.207 0.232
C23 C21 #11 C22 #12 H221 1 1 1 5 0 -62.097 -0.022 0.639 -0.630 0.264
C23 C21 #11 C22 #12 H222 1 1 1 5 0 178.003 0.000 0.639 -0.630 0.264
C23 C21 #11 C22 #12 H223 1 1 1 5 0 57.953 0.037 0.639 -0.630 0.264
C23 C21 #11 C24 #14 H241 1 1 1 5 0 -179.824 0.000 0.639 -0.630 0.264
C23 C21 #11 C24 #14 H242 1 1 1 5 0 59.683 0.011 0.639 -0.630 0.264
C23 C21 #11 C24 #14 H243 1 1 1 5 0 -59.863 0.009 0.639 -0.630 0.264
C24 C21 #11 P2 #2 C25 1 1 25 1 0 55.569 -0.138 0.000 -0.207 0.232
C24 C21 #11 C22 #12 H221 1 1 1 5 0 -178.880 0.000 0.639 -0.630 0.264
C24 C21 #11 C22 #12 H222 1 1 1 5 0 61.221 -0.010 0.639 -0.630 0.264
C24 C21 #11 C22 #12 H223 1 1 1 5 0 -58.830 0.024 0.639 -0.630 0.264
C24 C21 #11 C23 #13 H231 1 1 1 5 0 57.895 0.038 0.639 -0.630 0.264
C24 C21 #11 C23 #13 H232 1 1 1 5 0 177.764 0.000 0.639 -0.630 0.264
C24 C21 #11 C23 #13 H233 1 1 1 5 0 -61.949 -0.020 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 0.7508
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-25.002 18.793 62.758 -43.966 -44.546 0.751
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S1 #3 P2 #2 4.289 -0.209 0.241 -0.449 -35.975 4.336 0.209
S2 #4 P1 #1 4.289 -0.209 0.241 -0.449 -35.975 4.336 0.209
S2 #4 S1 #3 5.509 -0.155 0.033 -0.188 27.405 4.695 0.268
C12 #7 S1 #3 3.634 0.364 1.166 -0.802 0.000 4.393 0.117
C12 #7 S3 #5 3.526 0.248 1.022 -0.774 0.000 4.180 0.128
C13 #8 S1 #3 3.554 0.568 1.494 -0.925 0.000 4.393 0.117
C13 #8 S3 #5 4.595 -0.100 0.037 -0.138 0.000 4.180 0.128
C14 #9 S1 #3 4.571 -0.110 0.070 -0.180 0.000 4.393 0.117
C14 #9 S3 #5 3.478 0.349 1.195 -0.846 0.000 4.180 0.128
C15 #10 P2 #2 3.601 -0.103 0.296 -0.400 0.000 3.842 0.131
C15 #10 S2 #4 3.643 0.344 1.133 -0.789 0.000 4.393 0.117
C15 #10 C12 #7 4.271 -0.056 0.024 -0.080 0.000 3.938 0.068
C15 #10 C13 #8 3.334 0.118 0.518 -0.400 0.000 3.938 0.068
C15 #10 C14 #9 3.235 0.245 0.732 -0.487 0.000 3.938 0.068
C22 #12 S2 #4 3.634 0.364 1.166 -0.802 0.000 4.393 0.117
C22 #12 S3 #5 3.526 0.248 1.022 -0.774 0.000 4.180 0.128
C23 #13 S2 #4 3.554 0.568 1.494 -0.925 0.000 4.393 0.117
C23 #13 S3 #5 4.595 -0.100 0.037 -0.138 0.000 4.180 0.128
C24 #14 S2 #4 4.571 -0.110 0.070 -0.180 0.000 4.393 0.117
C24 #14 S3 #5 3.479 0.349 1.195 -0.846 0.000 4.180 0.128
C25 #15 P1 #1 3.601 -0.103 0.296 -0.400 0.000 3.842 0.131
C25 #15 S1 #3 3.643 0.344 1.133 -0.789 0.000 4.393 0.117
C25 #15 C15 #10 3.888 -0.068 0.080 -0.147 0.000 3.938 0.068
C25 #15 C22 #12 4.271 -0.056 0.024 -0.080 0.000 3.938 0.068
C25 #15 C23 #13 3.334 0.118 0.518 -0.400 0.000 3.938 0.068
C25 #15 C24 #14 3.235 0.245 0.732 -0.487 0.000 3.938 0.068
H121 #16 P1 #1 3.027 0.021 0.305 -0.284 0.000 3.449 0.061
H121 #16 S1 #3 3.992 -0.034 0.067 -0.101 0.000 4.182 0.037
H121 #16 S3 #5 3.000 0.545 1.056 -0.512 0.000 3.929 0.044
H121 #16 C13 #8 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H121 #16 C14 #9 2.762 0.320 0.632 -0.312 0.000 3.599 0.028
H122 #17 P1 #1 3.822 -0.046 0.016 -0.062 0.000 3.449 0.061
H122 #17 S1 #3 4.620 -0.029 0.010 -0.039 0.000 4.182 0.037
H122 #17 C13 #8 2.731 0.374 0.710 -0.336 0.000 3.599 0.028
H122 #17 C14 #9 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H123 #18 P1 #1 3.010 0.031 0.325 -0.294 0.000 3.449 0.061
H123 #18 S1 #3 3.162 0.522 0.979 -0.457 0.000 4.182 0.037
H123 #18 S3 #5 3.910 -0.045 0.047 -0.092 0.000 3.929 0.044
H123 #18 C13 #8 2.765 0.314 0.623 -0.310 0.000 3.599 0.028
H123 #18 C14 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H131 #19 P1 #1 3.837 -0.045 0.015 -0.060 0.000 3.449 0.061
H131 #19 S1 #3 4.564 -0.030 0.012 -0.042 0.000 4.182 0.037
H131 #19 C12 #7 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H131 #19 C14 #9 2.725 0.385 0.725 -0.340 0.000 3.599 0.028
H131 #19 H122 #17 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H131 #19 H123 #18 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022
H132 #20 P1 #1 3.053 0.007 0.275 -0.268 0.000 3.449 0.061
H132 #20 S1 #3 3.852 -0.023 0.105 -0.128 0.000 4.182 0.037
H132 #20 C12 #7 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H132 #20 C14 #9 2.762 0.319 0.632 -0.312 0.000 3.599 0.028
H132 #20 C15 #10 2.900 0.147 0.375 -0.228 0.000 3.599 0.028
H133 #21 P1 #1 3.046 0.011 0.283 -0.272 0.000 3.449 0.061
H133 #21 S1 #3 3.083 0.724 1.262 -0.538 0.000 4.182 0.037
H133 #21 C12 #7 2.758 0.326 0.640 -0.315 0.000 3.599 0.028
H133 #21 C14 #9 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028
H133 #21 C15 #10 3.741 -0.027 0.017 -0.044 0.000 3.599 0.028
H133 #21 H122 #17 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H133 #21 H123 #18 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H141 #22 P1 #1 3.044 0.012 0.285 -0.273 0.000 3.449 0.061
H141 #22 S3 #5 2.932 0.742 1.334 -0.593 0.000 3.929 0.044
H141 #22 C12 #7 2.780 0.291 0.590 -0.299 0.000 3.599 0.028
H141 #22 C13 #8 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028
H141 #22 C15 #10 3.557 -0.028 0.033 -0.061 0.000 3.599 0.028
H141 #22 H121 #16 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H141 #22 H122 #17 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H142 #23 P1 #1 3.082 -0.007 0.246 -0.252 0.000 3.449 0.061
H142 #23 S3 #5 3.870 -0.044 0.054 -0.098 0.000 3.929 0.044
H142 #23 C12 #7 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H142 #23 C13 #8 2.743 0.352 0.679 -0.326 0.000 3.599 0.028
H142 #23 C15 #10 2.802 0.259 0.544 -0.285 0.000 3.599 0.028
H142 #23 H131 #19 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H142 #23 H132 #20 2.558 0.021 0.135 -0.114 0.000 2.970 0.022
H143 #24 P1 #1 3.842 -0.045 0.015 -0.060 0.000 3.449 0.061
H143 #24 C12 #7 2.722 0.391 0.733 -0.343 0.000 3.599 0.028
H143 #24 C13 #8 2.740 0.357 0.686 -0.328 0.000 3.599 0.028
H143 #24 H121 #16 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H143 #24 H122 #17 2.504 0.042 0.173 -0.131 0.000 2.970 0.022
H143 #24 H131 #19 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H143 #24 H132 #20 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022
H151 #25 S1 #3 3.353 0.214 0.528 -0.314 0.000 4.182 0.037
H151 #25 S2 #4 4.624 -0.029 0.010 -0.039 0.000 4.182 0.037
H151 #25 S3 #5 4.143 -0.040 0.022 -0.063 0.000 3.929 0.044
H151 #25 C11 #6 3.042 0.052 0.219 -0.168 0.000 3.599 0.028
H151 #25 C13 #8 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H151 #25 C14 #9 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028
H151 #25 H132 #20 2.233 0.326 0.600 -0.274 0.000 2.970 0.022
H151 #25 H142 #23 2.924 -0.021 0.026 -0.048 0.000 2.970 0.022
H152 #26 P2 #2 3.662 -0.054 0.028 -0.082 0.000 3.449 0.061
H152 #26 S1 #3 4.085 -0.037 0.050 -0.087 0.000 4.182 0.037
H152 #26 S2 #4 3.316 0.258 0.596 -0.337 0.000 4.182 0.037
H152 #26 S3 #5 3.224 0.164 0.486 -0.322 0.000 3.929 0.044
H152 #26 C11 #6 3.104 0.026 0.174 -0.147 0.000 3.599 0.028
H152 #26 C13 #8 3.710 -0.027 0.019 -0.046 0.000 3.599 0.028
H152 #26 C14 #9 2.896 0.150 0.380 -0.230 0.000 3.599 0.028
H152 #26 H141 #22 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H152 #26 H142 #23 2.251 0.291 0.551 -0.260 0.000 2.970 0.022
H153 #27 P2 #2 3.237 -0.049 0.135 -0.183 0.000 3.449 0.061
H153 #27 S1 #3 3.283 0.303 0.662 -0.359 0.000 4.182 0.037
H153 #27 S2 #4 3.142 0.570 1.046 -0.477 0.000 4.182 0.037
H153 #27 S3 #5 3.457 0.012 0.217 -0.205 0.000 3.929 0.044
H153 #27 C11 #6 3.879 -0.024 0.011 -0.034 0.000 3.599 0.028
H153 #27 C25 #15 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028
H221 #28 P2 #2 3.011 0.031 0.325 -0.294 0.000 3.449 0.061
H221 #28 S2 #4 3.162 0.522 0.979 -0.457 0.000 4.182 0.037
H221 #28 S3 #5 3.910 -0.045 0.047 -0.092 0.000 3.929 0.044
H221 #28 C23 #13 2.765 0.314 0.623 -0.310 0.000 3.599 0.028
H221 #28 C24 #14 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H222 #29 P2 #2 3.027 0.021 0.305 -0.284 0.000 3.449 0.061
H222 #29 S2 #4 3.992 -0.034 0.067 -0.101 0.000 4.182 0.037
H222 #29 S3 #5 3.000 0.545 1.056 -0.511 0.000 3.929 0.044
H222 #29 C23 #13 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H222 #29 C24 #14 2.762 0.320 0.632 -0.312 0.000 3.599 0.028
H223 #30 P2 #2 3.822 -0.046 0.016 -0.062 0.000 3.449 0.061
H223 #30 S2 #4 4.620 -0.029 0.010 -0.039 0.000 4.182 0.037
H223 #30 C23 #13 2.731 0.374 0.710 -0.336 0.000 3.599 0.028
H223 #30 C24 #14 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H231 #31 P2 #2 3.837 -0.045 0.015 -0.060 0.000 3.449 0.061
H231 #31 S2 #4 4.564 -0.030 0.012 -0.042 0.000 4.182 0.037
H231 #31 C22 #12 2.738 0.361 0.692 -0.330 0.000 3.599 0.028
H231 #31 C24 #14 2.725 0.385 0.726 -0.340 0.000 3.599 0.028
H231 #31 H221 #28 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022
H231 #31 H223 #30 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H232 #32 P2 #2 3.046 0.011 0.283 -0.272 0.000 3.449 0.061
H232 #32 S2 #4 3.083 0.724 1.262 -0.538 0.000 4.182 0.037
H232 #32 C22 #12 2.758 0.326 0.641 -0.315 0.000 3.599 0.028
H232 #32 C24 #14 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028
H232 #32 C25 #15 3.741 -0.027 0.017 -0.044 0.000 3.599 0.028
H232 #32 H221 #28 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H232 #32 H223 #30 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H233 #33 P2 #2 3.054 0.007 0.274 -0.268 0.000 3.449 0.061
H233 #33 S2 #4 3.852 -0.023 0.105 -0.128 0.000 4.182 0.037
H233 #33 C22 #12 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H233 #33 C24 #14 2.762 0.319 0.632 -0.312 0.000 3.599 0.028
H233 #33 C25 #15 2.900 0.147 0.375 -0.228 0.000 3.599 0.028
H241 #34 P2 #2 3.044 0.012 0.285 -0.273 0.000 3.449 0.061
H241 #34 S3 #5 2.932 0.742 1.334 -0.593 0.000 3.929 0.044
H241 #34 C22 #12 2.780 0.291 0.590 -0.299 0.000 3.599 0.028
H241 #34 C23 #13 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028
H241 #34 C25 #15 3.556 -0.028 0.033 -0.061 0.000 3.599 0.028
H241 #34 H222 #29 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H241 #34 H223 #30 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H242 #35 P2 #2 3.082 -0.007 0.246 -0.252 0.000 3.449 0.061
H242 #35 S3 #5 3.870 -0.044 0.054 -0.098 0.000 3.929 0.044
H242 #35 C22 #12 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H242 #35 C23 #13 2.743 0.352 0.679 -0.326 0.000 3.599 0.028
H242 #35 C25 #15 2.802 0.259 0.544 -0.285 0.000 3.599 0.028
H242 #35 H231 #31 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H242 #35 H233 #33 2.558 0.021 0.135 -0.114 0.000 2.970 0.022
H243 #36 P2 #2 3.842 -0.045 0.015 -0.060 0.000 3.449 0.061
H243 #36 C22 #12 2.722 0.391 0.733 -0.343 0.000 3.599 0.028
H243 #36 C23 #13 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H243 #36 H222 #29 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H243 #36 H223 #30 2.504 0.042 0.173 -0.131 0.000 2.970 0.022
H243 #36 H231 #31 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H243 #36 H233 #33 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022
H251 #37 S1 #3 4.624 -0.029 0.010 -0.039 0.000 4.182 0.037
H251 #37 S2 #4 3.353 0.214 0.528 -0.314 0.000 4.182 0.037
H251 #37 S3 #5 4.143 -0.040 0.022 -0.063 0.000 3.929 0.044
H251 #37 C21 #11 3.042 0.052 0.219 -0.168 0.000 3.599 0.028
H251 #37 C23 #13 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H251 #37 C24 #14 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028
H251 #37 H233 #33 2.233 0.326 0.600 -0.274 0.000 2.970 0.022
H251 #37 H242 #35 2.924 -0.021 0.026 -0.048 0.000 2.970 0.022
H252 #38 P1 #1 3.662 -0.054 0.028 -0.082 0.000 3.449 0.061
H252 #38 S1 #3 3.316 0.258 0.596 -0.337 0.000 4.182 0.037
H252 #38 S2 #4 4.085 -0.037 0.050 -0.087 0.000 4.182 0.037
H252 #38 S3 #5 3.224 0.164 0.486 -0.322 0.000 3.929 0.044
H252 #38 C21 #11 3.103 0.026 0.174 -0.147 0.000 3.599 0.028
H252 #38 C23 #13 3.710 -0.027 0.019 -0.046 0.000 3.599 0.028
H252 #38 C24 #14 2.896 0.150 0.380 -0.230 0.000 3.599 0.028
H252 #38 H241 #34 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H252 #38 H242 #35 2.251 0.292 0.551 -0.260 0.000 2.970 0.022
H253 #39 P1 #1 3.238 -0.049 0.135 -0.183 0.000 3.449 0.061
H253 #39 S1 #3 3.142 0.570 1.046 -0.477 0.000 4.182 0.037
H253 #39 S2 #4 3.283 0.303 0.662 -0.359 0.000 4.182 0.037
H253 #39 S3 #5 3.457 0.012 0.217 -0.205 0.000 3.929 0.044
H253 #39 C15 #10 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028
H253 #39 C21 #11 3.879 -0.024 0.011 -0.034 0.000 3.599 0.028
H253 #39 H153 #27 2.434 0.082 0.239 -0.157 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 981051406
New Structure Name/Conformational Index: BUYTIY10
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
PI PAIR ON SP2-N 5
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 19
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N5B C2 #2 C5B C3 #3 C5A N4 #4 NPYL
N5 #5 NC=C C6 #6 C=C C7 #7 C=C C8 #8 C5A
C9 #9 CSP N9 #10 NSP C1_ #11 CR C2_ #12 CR
O2_ #13 OR C3_ #14 CR O3_ #15 OR C4_ #16 CR
C5_ #17 CR O5_ #18 OR O1_ #19 OR H2 #20 HC
H3 #21 HC H6 #22 HC H1_ #23 HC H2_ #24 HC
H21 #25 HOR H3_ #26 HC H31 #27 HOR H4_ #28 HC
H51_ #29 HC H52_ #30 HC H5_ #31 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 66 C2 #2 64 C3 #3 63 N4 #4 39
N5 #5 40 C6 #6 2 C7 #7 2 C8 #8 63
C9 #9 4 N9 #10 42 C1_ #11 1 C2_ #12 1
O2_ #13 6 C3_ #14 1 O3_ #15 6 C4_ #16 1
C5_ #17 1 O5_ #18 6 O1_ #19 6 H2 #20 5
H3 #21 5 H6 #22 5 H1_ #23 5 H2_ #24 5
H21 #25 21 H3_ #26 5 H31 #27 21 H4_ #28 5
H51_ #29 5 H52_ #30 5 H5_ #31 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 N9 #10 0.000 C1_ #11 0.000 C2_ #12 0.000
O2_ #13 0.000 C3_ #14 0.000 O3_ #15 0.000 C4_ #16 0.000
C5_ #17 0.000 O5_ #18 0.000 O1_ #19 0.000 H2 #20 0.000
H3 #21 0.000 H6 #22 0.000 H1_ #23 0.000 H2_ #24 0.000
H21 #25 0.000 H3_ #26 0.000 H31 #27 0.000 H4_ #28 0.000
H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.565 C2 #2 0.077 C3 #3 -0.302 N4 #4 0.463
N5 #5 -0.629 C6 #6 -0.050 C7 #7 0.110 C8 #8 0.142
C9 #9 0.492 N9 #10 -0.557 C1_ #11 0.649 C2_ #12 0.280
O2_ #13 -0.680 C3_ #14 0.280 O3_ #15 -0.680 C4_ #16 0.280
C5_ #17 0.280 O5_ #18 -0.680 O1_ #19 -0.560 H2 #20 0.150
H3 #21 0.150 H6 #22 0.150 H1_ #23 0.000 H2_ #24 0.000
H21 #25 0.400 H3_ #26 0.000 H31 #27 0.400 H4_ #28 0.000
H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 122.43530
Bond Stretching 2.47425
Angle Bending 33.51673
Out-of-Plane Bending -0.47483
Stretch-Bend -0.73872
Bond Torsion
Rotatable Bonds 2.43430
Ring Bonds 14.84026
Total Torsion 17.27456
Nonbonded
vdW Repulsion 39.43667
vdW Attraction -29.63993
Net vdW 9.79674
Electrostatic 60.58657
RMS gradient = 3.53E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 66 64 0 1.387 1.369 0.018 0.096 4.456
N1 #1 C8 #8 66 63 0 1.310 1.313 -0.003 0.007 8.326
C2 #2 C3 #3 64 63 0 1.386 1.377 0.009 0.041 7.118
C2 #2 H2 #20 64 5 0 1.084 1.080 0.004 0.005 5.506
C3 #3 N4 #4 63 39 0 1.352 1.364 -0.012 0.063 6.301
C3 #3 H3 #21 63 5 0 1.079 1.080 -0.001 0.000 5.531
N4 #4 N5 #5 39 40 0 1.381 1.367 0.014 0.059 4.101
N4 #4 C8 #8 39 63 0 1.369 1.364 0.005 0.011 6.301
N5 #5 C6 #6 40 2 0 1.405 1.370 0.035 0.501 6.110
N5 #5 C1_ #11 40 1 0 1.456 1.446 0.010 0.036 4.922
C6 #6 C7 #7 2 2 0 1.354 1.333 0.021 0.278 9.505
C6 #6 H6 #22 2 5 0 1.084 1.083 0.001 0.000 5.170
C7 #7 C8 #8 2 63 1 1.415 1.400 0.015 0.089 6.030
C7 #7 C9 #9 2 4 1 1.410 1.415 -0.005 0.012 5.657
C9 #9 N9 #10 4 42 0 1.161 1.160 0.001 0.001 16.582
C1_ #11 C2_ #12 1 1 0 1.543 1.508 0.035 0.356 4.258
C1_ #11 O1_ #19 1 6 0 1.438 1.418 0.020 0.143 5.047
C1_ #11 H1_ #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C2_ #12 O2_ #13 1 6 0 1.445 1.418 0.027 0.247 5.047
C2_ #12 C3_ #14 1 1 0 1.518 1.508 0.010 0.029 4.258
C2_ #12 H2_ #24 1 5 0 1.094 1.093 0.001 0.000 4.766
O2_ #13 H21 #25 6 21 0 0.975 0.972 0.003 0.005 7.794
C3_ #14 O3_ #15 1 6 0 1.425 1.418 0.007 0.018 5.047
C3_ #14 C4_ #16 1 1 0 1.523 1.508 0.015 0.065 4.258
C3_ #14 H3_ #26 1 5 0 1.095 1.093 0.002 0.001 4.766
O3_ #15 H31 #27 6 21 0 0.980 0.972 0.008 0.037 7.794
C4_ #16 C5_ #17 1 1 0 1.529 1.508 0.021 0.133 4.258
C4_ #16 O1_ #19 1 6 0 1.441 1.418 0.023 0.187 5.047
C4_ #16 H4_ #28 1 5 0 1.097 1.093 0.004 0.007 4.766
C5_ #17 O5_ #18 1 6 0 1.428 1.418 0.010 0.038 5.047
C5_ #17 H51_ #29 1 5 0 1.094 1.093 0.001 0.001 4.766
C5_ #17 H52_ #30 1 5 0 1.095 1.093 0.002 0.001 4.766
O5_ #18 H5_ #31 6 21 0 0.974 0.972 0.002 0.001 7.794
TOTAL BOND STRAIN ENERGY = 2.4742
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 64 66 63 0 103.883 103.779 0.104 0.000 1.206
N1 C2 #2 C3 66 64 63 0 111.899 111.621 0.278 0.002 1.038
N1 C2 #2 H2 66 64 5 0 120.579 120.478 0.101 0.000 0.699
C3 C2 #2 H2 63 64 5 0 127.517 126.170 1.347 0.020 0.501
C2 C3 #3 N4 64 63 39 0 103.355 107.255 -3.900 0.278 0.813
C2 C3 #3 H3 64 63 5 0 132.645 131.721 0.925 0.011 0.577
N4 C3 #3 H3 39 63 5 0 123.990 121.127 2.863 0.109 0.617
C3 N4 #4 N5 63 39 40 0 137.534 126.832 10.702 2.286 0.984
C3 N4 #4 C8 63 39 63 0 109.168 109.599 -0.431 0.005 1.152
N5 N4 #4 C8 40 39 63 0 113.182 126.832 -13.650 4.403 0.984
N4 N5 #5 C6 39 40 2 0 102.049 115.106 -13.057 4.861 1.192
N4 N5 #5 C1_ 39 40 1 0 117.079 110.622 6.457 1.095 1.254
C6 N5 #5 C1_ 2 40 1 0 124.927 118.873 6.054 0.768 0.998
N5 C6 #6 C7 40 2 2 0 112.672 126.830 -14.158 3.732 0.773
N5 C6 #6 H6 40 2 5 0 119.084 112.322 6.762 0.542 0.568
C7 C6 #6 H6 2 2 5 0 128.233 121.004 7.229 0.582 0.535
C6 C7 #7 C8 2 2 63 1 106.404 118.277 -11.873 3.172 0.948
C6 C7 #7 C9 2 2 4 1 126.075 121.053 5.022 0.481 0.902
C8 C7 #7 C9 63 2 4 2 127.471 122.442 5.029 0.460 0.860
N1 C8 #8 N4 66 63 39 0 111.614 110.865 0.749 0.012 1.012
N1 C8 #8 C7 66 63 2 1 142.738 132.383 10.355 1.806 0.828
N4 C8 #8 C7 39 63 2 1 105.643 117.864 -12.221 3.650 1.027
C7 C9 #9 N9 2 4 42 1 178.263 180.000 -1.737 0.031 0.474
N5 C1_ #11 C2_ 40 1 1 0 114.355 108.678 5.677 0.767 1.130
N5 C1_ #11 O1_ 40 1 6 0 109.721 110.779 -1.058 0.034 1.371
N5 C1_ #11 H1_ 40 1 5 0 108.741 109.870 -1.129 0.020 0.719
C2_ C1_ #11 O1_ 1 1 6 0 107.733 108.133 -0.400 0.003 0.992
C2_ C1_ #11 H1_ 1 1 5 0 109.984 110.549 -0.565 0.004 0.636
O1_ C1_ #11 H1_ 6 1 5 0 105.976 108.577 -2.601 0.118 0.781
C1_ C2_ #12 O2_ 1 1 6 0 111.714 108.133 3.581 0.272 0.992
C1_ C2_ #12 C3_ 1 1 1 0 102.649 109.608 -6.959 0.947 0.851
C1_ C2_ #12 H2_ 1 1 5 0 115.154 110.549 4.605 0.286 0.636
O2_ C2_ #12 C3_ 6 1 1 0 108.177 108.133 0.044 0.000 0.992
O2_ C2_ #12 H2_ 6 1 5 0 106.814 108.577 -1.763 0.054 0.781
C3_ C2_ #12 H2_ 1 1 5 0 112.213 110.549 1.664 0.038 0.636
C2_ O2_ #13 H21 1 6 21 0 107.315 106.503 0.812 0.011 0.793
C2_ C3_ #14 O3_ 1 1 6 0 111.786 108.133 3.653 0.283 0.992
C2_ C3_ #14 C4_ 1 1 1 0 102.027 109.608 -7.581 1.129 0.851
C2_ C3_ #14 H3_ 1 1 5 0 109.905 110.549 -0.644 0.006 0.636
O3_ C3_ #14 C4_ 6 1 1 0 112.481 108.133 4.348 0.399 0.992
O3_ C3_ #14 H3_ 6 1 5 0 108.735 108.577 0.158 0.000 0.781
C4_ C3_ #14 H3_ 1 1 5 0 111.804 110.549 1.255 0.022 0.636
C3_ O3_ #15 H31 1 6 21 0 105.483 106.503 -1.020 0.018 0.793
C3_ C4_ #16 C5_ 1 1 1 0 113.452 109.608 3.844 0.268 0.851
C3_ C4_ #16 O1_ 1 1 6 0 106.635 108.133 -1.498 0.049 0.992
C3_ C4_ #16 H4_ 1 1 5 0 110.692 110.549 0.143 0.000 0.636
C5_ C4_ #16 O1_ 1 1 6 0 110.275 108.133 2.142 0.098 0.992
C5_ C4_ #16 H4_ 1 1 5 0 108.251 110.549 -2.298 0.075 0.636
O1_ C4_ #16 H4_ 6 1 5 0 107.373 108.577 -1.204 0.025 0.781
C4_ C5_ #17 O5_ 1 1 6 0 111.208 108.133 3.075 0.201 0.992
C4_ C5_ #17 H51_ 1 1 5 0 110.599 110.549 0.050 0.000 0.636
C4_ C5_ #17 H52_ 1 1 5 0 110.032 110.549 -0.517 0.004 0.636
O5_ C5_ #17 H51_ 6 1 5 0 108.212 108.577 -0.365 0.002 0.781
O5_ C5_ #17 H52_ 6 1 5 0 107.434 108.577 -1.143 0.023 0.781
H51_ C5_ #17 H52_ 5 1 5 0 109.270 108.836 0.434 0.002 0.516
C5_ O5_ #18 H5_ 1 6 21 0 106.649 106.503 0.146 0.000 0.793
C1_ O1_ #19 C4_ 1 6 1 0 108.317 106.926 1.391 0.050 1.197
TOTAL ANGLE STRAIN ENERGY = 33.5167
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 64 66 63 0 103.883 0.104 0.018 -0.001 -0.173
C8 N1 #1 C2 63 66 64 0 103.883 0.104 -0.003 0.000 0.213
N1 C2 #2 C3 66 64 63 0 111.899 0.278 0.018 0.001 0.078
C3 C2 #2 N1 63 64 66 0 111.899 0.278 0.009 0.001 0.171
N1 C2 #2 H2 66 64 5 0 120.579 0.101 0.018 0.002 0.452
H2 C2 #2 N1 5 64 66 0 120.579 0.101 0.004 0.000 0.113
C3 C2 #2 H2 63 64 5 0 127.517 1.347 0.009 0.011 0.345
H2 C2 #2 C3 5 64 63 0 127.517 1.347 0.004 0.001 0.086
C2 C3 #3 N4 64 63 39 0 103.355 -3.900 0.009 -0.036 0.409
N4 C3 #3 C2 39 63 64 0 103.355 -3.900 -0.012 0.048 0.422
C2 C3 #3 H3 64 63 5 0 132.645 0.925 0.009 0.008 0.370
H3 C3 #3 C2 5 63 64 0 132.645 0.925 -0.001 0.000 0.055
N4 C3 #3 H3 39 63 5 0 123.990 2.863 -0.012 -0.055 0.654
H3 C3 #3 N4 5 63 39 0 123.990 2.863 -0.001 0.000 0.009
C3 N4 #4 N5 63 39 40 0 137.534 10.702 -0.012 -0.094 0.300
N5 N4 #4 C3 40 39 63 0 137.534 10.702 0.014 0.115 0.300
C3 N4 #4 C8 63 39 63 0 109.168 -0.431 -0.012 0.006 0.469
C8 N4 #4 C3 63 39 63 0 109.168 -0.431 0.005 -0.003 0.469
N5 N4 #4 C8 40 39 63 0 113.182 -13.650 0.014 -0.147 0.300
C8 N4 #4 N5 63 39 40 0 113.182 -13.650 0.005 -0.052 0.300
N4 N5 #5 C6 39 40 2 0 102.049 -13.057 0.014 -0.141 0.300
C6 N5 #5 N4 2 40 39 0 102.049 -13.057 0.035 -0.344 0.300
N4 N5 #5 C1_ 39 40 1 0 117.079 6.457 0.014 0.070 0.300
C1_ N5 #5 N4 1 40 39 0 117.079 6.457 0.010 0.050 0.300
C6 N5 #5 C1_ 2 40 1 0 124.927 6.054 0.035 0.159 0.300
C1_ N5 #5 C6 1 40 2 0 124.927 6.054 0.010 0.047 0.300
N5 C6 #6 C7 40 2 2 0 112.672 -14.158 0.035 -0.485 0.390
C7 C6 #6 N5 2 2 40 0 112.672 -14.158 0.021 -0.211 0.289
N5 C6 #6 H6 40 2 5 0 119.084 6.762 0.035 0.275 0.463
H6 C6 #6 N5 5 2 40 0 119.084 6.762 0.001 0.001 0.070
C7 C6 #6 H6 2 2 5 0 128.233 7.229 0.021 0.077 0.207
H6 C6 #6 C7 5 2 2 0 128.233 7.229 0.001 0.003 0.157
C6 C7 #7 C8 2 2 63 2 106.404 -11.873 0.021 -0.184 0.300
C8 C7 #7 C6 63 2 2 2 106.404 -11.873 0.015 -0.130 0.300
C6 C7 #7 C9 2 2 4 2 126.075 5.022 0.021 0.078 0.300
C9 C7 #7 C6 4 2 2 2 126.075 5.022 -0.005 -0.020 0.300
C8 C7 #7 C9 63 2 4 3 127.471 5.029 0.015 0.055 0.300
C9 C7 #7 C8 4 2 63 3 127.471 5.029 -0.005 -0.020 0.300
N1 C8 #8 N4 66 63 39 0 111.614 0.749 -0.003 -0.003 0.525
N4 C8 #8 N1 39 63 66 0 111.614 0.749 0.005 0.004 0.436
N1 C8 #8 C7 66 63 2 1 142.738 10.355 -0.003 -0.027 0.300
C7 C8 #8 N1 2 63 66 1 142.738 10.355 0.015 0.114 0.300
N4 C8 #8 C7 39 63 2 1 105.643 -12.221 0.005 -0.046 0.300
C7 C8 #8 N4 2 63 39 1 105.643 -12.221 0.015 -0.134 0.300
N5 C1_ #11 C2_ 40 1 1 0 114.355 5.677 0.010 0.044 0.300
C2_ C1_ #11 N5 1 1 40 0 114.355 5.677 0.035 0.151 0.300
N5 C1_ #11 O1_ 40 1 6 0 109.721 -1.058 0.010 -0.008 0.300
O1_ C1_ #11 N5 6 1 40 0 109.721 -1.058 0.020 -0.016 0.300
N5 C1_ #11 H1_ 40 1 5 0 108.741 -1.129 0.010 -0.010 0.335
H1_ C1_ #11 N5 5 1 40 0 108.741 -1.129 0.004 0.000 0.023
C2_ C1_ #11 O1_ 1 1 6 0 107.733 -0.400 0.035 -0.006 0.173
O1_ C1_ #11 C2_ 6 1 1 0 107.733 -0.400 0.020 -0.009 0.417
C2_ C1_ #11 H1_ 1 1 5 0 109.984 -0.565 0.035 -0.011 0.227
H1_ C1_ #11 C2_ 5 1 1 0 109.984 -0.565 0.004 0.000 0.070
O1_ C1_ #11 H1_ 6 1 5 0 105.976 -2.601 0.020 -0.058 0.436
H1_ C1_ #11 O1_ 5 1 6 0 105.976 -2.601 0.004 0.000 0.013
C1_ C2_ #12 O2_ 1 1 6 0 111.714 3.581 0.035 0.055 0.173
O2_ C2_ #12 C1_ 6 1 1 0 111.714 3.581 0.027 0.100 0.417
C1_ C2_ #12 C3_ 1 1 1 0 102.649 -6.959 0.035 -0.127 0.206
C3_ C2_ #12 C1_ 1 1 1 0 102.649 -6.959 0.010 -0.036 0.206
C1_ C2_ #12 H2_ 1 1 5 0 115.154 4.605 0.035 0.093 0.227
H2_ C2_ #12 C1_ 5 1 1 0 115.154 4.605 0.001 0.001 0.070
O2_ C2_ #12 C3_ 6 1 1 0 108.177 0.044 0.027 0.001 0.417
C3_ C2_ #12 O2_ 1 1 6 0 108.177 0.044 0.010 0.000 0.173
O2_ C2_ #12 H2_ 6 1 5 0 106.814 -1.763 0.027 -0.052 0.436
H2_ C2_ #12 O2_ 5 1 6 0 106.814 -1.763 0.001 0.000 0.013
C3_ C2_ #12 H2_ 1 1 5 0 112.213 1.664 0.010 0.009 0.227
H2_ C2_ #12 C3_ 5 1 1 0 112.213 1.664 0.001 0.000 0.070
C2_ O2_ #13 H21 1 6 21 0 107.315 0.812 0.027 0.014 0.256
H21 O2_ #13 C2_ 21 6 1 0 107.315 0.812 0.003 0.001 0.143
C2_ C3_ #14 O3_ 1 1 6 0 111.786 3.653 0.010 0.016 0.173
O3_ C3_ #14 C2_ 6 1 1 0 111.786 3.653 0.007 0.027 0.417
C2_ C3_ #14 C4_ 1 1 1 0 102.027 -7.581 0.010 -0.039 0.206
C4_ C3_ #14 C2_ 1 1 1 0 102.027 -7.581 0.015 -0.058 0.206
C2_ C3_ #14 H3_ 1 1 5 0 109.905 -0.644 0.010 -0.004 0.227
H3_ C3_ #14 C2_ 5 1 1 0 109.905 -0.644 0.002 0.000 0.070
O3_ C3_ #14 C4_ 6 1 1 0 112.481 4.348 0.007 0.033 0.417
C4_ C3_ #14 O3_ 1 1 6 0 112.481 4.348 0.015 0.028 0.173
O3_ C3_ #14 H3_ 6 1 5 0 108.735 0.158 0.007 0.001 0.436
H3_ C3_ #14 O3_ 5 1 6 0 108.735 0.158 0.002 0.000 0.013
C4_ C3_ #14 H3_ 1 1 5 0 111.804 1.255 0.015 0.011 0.227
H3_ C3_ #14 C4_ 5 1 1 0 111.804 1.255 0.002 0.000 0.070
C3_ O3_ #15 H31 1 6 21 0 105.483 -1.020 0.007 -0.005 0.256
H31 O3_ #15 C3_ 21 6 1 0 105.483 -1.020 0.008 -0.003 0.143
C3_ C4_ #16 C5_ 1 1 1 0 113.452 3.844 0.015 0.029 0.206
C5_ C4_ #16 C3_ 1 1 1 0 113.452 3.844 0.021 0.042 0.206
C3_ C4_ #16 O1_ 1 1 6 0 106.635 -1.498 0.015 -0.010 0.173
O1_ C4_ #16 C3_ 6 1 1 0 106.635 -1.498 0.023 -0.036 0.417
C3_ C4_ #16 H4_ 1 1 5 0 110.692 0.143 0.015 0.001 0.227
H4_ C4_ #16 C3_ 5 1 1 0 110.692 0.143 0.004 0.000 0.070
C5_ C4_ #16 O1_ 1 1 6 0 110.275 2.142 0.021 0.020 0.173
O1_ C4_ #16 C5_ 6 1 1 0 110.275 2.142 0.023 0.052 0.417
C5_ C4_ #16 H4_ 1 1 5 0 108.251 -2.298 0.021 -0.028 0.227
H4_ C4_ #16 C5_ 5 1 1 0 108.251 -2.298 0.004 -0.002 0.070
O1_ C4_ #16 H4_ 6 1 5 0 107.373 -1.204 0.023 -0.031 0.436
H4_ C4_ #16 O1_ 5 1 6 0 107.373 -1.204 0.004 0.000 0.013
C4_ C5_ #17 O5_ 1 1 6 0 111.208 3.075 0.021 0.028 0.173
O5_ C5_ #17 C4_ 6 1 1 0 111.208 3.075 0.010 0.033 0.417
C4_ C5_ #17 H51_ 1 1 5 0 110.599 0.050 0.021 0.001 0.227
H51_ C5_ #17 C4_ 5 1 1 0 110.599 0.050 0.001 0.000 0.070
C4_ C5_ #17 H52_ 1 1 5 0 110.032 -0.517 0.021 -0.006 0.227
H52_ C5_ #17 C4_ 5 1 1 0 110.032 -0.517 0.002 0.000 0.070
O5_ C5_ #17 H51_ 6 1 5 0 108.212 -0.365 0.010 -0.004 0.436
H51_ C5_ #17 O5_ 5 1 6 0 108.212 -0.365 0.001 0.000 0.013
O5_ C5_ #17 H52_ 6 1 5 0 107.434 -1.143 0.010 -0.013 0.436
H52_ C5_ #17 O5_ 5 1 6 0 107.434 -1.143 0.002 0.000 0.013
H51_ C5_ #17 H52_ 5 1 5 0 109.270 0.434 0.001 0.000 0.115
H52_ C5_ #17 H51_ 5 1 5 0 109.270 0.434 0.002 0.000 0.115
C5_ O5_ #18 H5_ 1 6 21 0 106.649 0.146 0.010 0.001 0.256
H5_ O5_ #18 C5_ 21 6 1 0 106.649 0.146 0.002 0.000 0.143
C1_ O1_ #19 C4_ 1 6 1 0 108.317 1.391 0.020 0.022 0.309
C4_ O1_ #19 C1_ 1 6 1 0 108.317 1.391 0.023 0.025 0.309
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7387
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 C3 H2 #20 66 64 63 5 -0.615 0.000 0.043
N1 C2 H2 C3 #3 66 64 5 63 0.663 0.000 0.043
C3 C2 H2 N1 #1 63 64 5 66 -0.720 0.000 0.043
C2 C3 N4 H3 #21 64 63 39 5 -0.811 0.000 0.019
C2 C3 H3 N4 #4 64 63 5 39 1.072 0.000 0.019
N4 C3 H3 C2 #2 39 63 5 64 -0.951 0.000 0.019
C3 N4 N5 C8 #8 63 39 40 63 4.151 0.008 0.020
C3 N4 C8 N5 #5 63 39 63 40 -2.966 0.004 0.020
N5 N4 C8 C3 #3 40 39 63 63 3.047 0.004 0.020
N4 N5 C6 C1_ #11 39 40 2 1 34.869 -0.133 -0.005
N4 N5 C1_ C6 #6 39 40 1 2 -38.898 -0.166 -0.005
C6 N5 C1_ N4 #4 2 40 1 39 42.995 -0.203 -0.005
N5 C6 C7 H6 #22 40 2 2 5 0.951 0.000 0.012
N5 C6 H6 C7 #7 40 2 5 2 -1.004 0.000 0.012
C7 C6 H6 N5 #5 2 2 5 40 1.117 0.000 0.012
C6 C7 C8 C9 #9 2 2 63 4 1.955 0.002 0.020
C6 C7 C9 C8 #8 2 2 4 63 -2.321 0.002 0.020
C8 C7 C9 C6 #6 63 2 4 2 2.364 0.002 0.020
N1 C8 N4 C7 #7 66 63 39 2 -0.605 0.000 0.050
N1 C8 C7 N4 #4 66 63 2 39 0.930 0.001 0.050
N4 C8 C7 N1 #1 39 63 2 66 -0.584 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4748
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 N4 66 64 63 39 0 -0.879 0.002 0.000 7.000 0.000
N1 C2 #2 C3 #3 H3 66 64 63 5 0 178.019 0.008 0.000 7.000 0.000
N1 C8 #8 N4 #4 C3 66 63 39 63 0 -3.117 0.012 0.000 4.000 0.000
N1 C8 #8 N4 #4 N5 66 63 39 40 0 -179.890 0.000 0.000 4.000 0.000
N1 C8 #8 C7 #7 C6 66 63 2 2 1 -178.292 0.002 0.000 1.800 0.000
N1 C8 #8 C7 #7 C9 66 63 2 4 1 -0.756 0.000 0.000 1.800 0.000
C2 N1 #1 C8 #8 N4 64 66 63 39 0 2.389 0.012 0.000 7.000 0.000
C2 N1 #1 C8 #8 C7 64 66 63 2 0 -178.611 0.004 0.000 7.000 0.000
C2 C3 #3 N4 #4 N5 64 63 39 40 0 177.896 0.005 0.000 4.000 0.000
C2 C3 #3 N4 #4 C8 64 63 39 63 0 2.291 0.006 0.000 4.000 0.000
C3 C2 #2 N1 #1 C8 63 64 66 63 0 -0.912 0.002 0.000 7.000 0.000
C3 N4 #4 N5 #5 C6 63 39 40 2 0 -177.304 0.000 0.000 0.000 0.000
C3 N4 #4 N5 #5 C1_ 63 39 40 1 0 42.644 0.000 0.000 0.000 0.000
C3 N4 #4 C8 #8 C7 63 39 63 2 0 177.512 0.008 0.000 4.000 0.000
N4 C3 #3 C2 #2 H2 39 63 64 5 0 179.897 0.000 0.000 7.000 0.000
N4 N5 #5 C6 #6 C7 39 40 2 2 0 2.321 0.006 0.000 3.700 0.000
N4 N5 #5 C6 #6 H6 39 40 2 5 0 -176.591 0.013 0.000 3.700 0.000
N4 N5 #5 C1_ #11 C2_ 39 40 1 1 0 64.214 0.003 0.000 0.000 0.250
N4 N5 #5 C1_ #11 O1_ 39 40 1 6 0 -174.627 0.005 0.000 0.000 0.250
N4 N5 #5 C1_ #11 H1_ 39 40 1 5 0 -59.135 0.000 0.000 0.000 0.250
N4 C8 #8 C7 #7 C6 39 63 2 2 1 0.743 0.000 0.000 1.800 0.000
N4 C8 #8 C7 #7 C9 39 63 2 4 1 178.279 0.002 0.000 1.800 0.000
N5 N4 #4 C3 #3 H3 40 39 63 5 0 -1.126 0.002 0.000 4.000 0.000
N5 N4 #4 C8 #8 C7 40 39 63 2 0 0.738 0.001 0.000 4.000 0.000
N5 C6 #6 C7 #7 C8 40 2 2 63 0 -1.975 0.014 0.000 12.000 0.000
N5 C6 #6 C7 #7 C9 40 2 2 4 0 -179.555 0.001 0.000 12.000 0.000
N5 C1_ #11 C2_ #12 O2_ 40 1 1 6 0 -143.725 0.198 0.000 0.000 0.300
N5 C1_ #11 C2_ #12 C3_ 40 1 1 1 0 100.585 0.229 0.000 0.000 0.300
N5 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 -21.654 0.213 0.000 0.000 0.300
N5 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -124.772 0.197 0.000 0.000 0.200
C6 N5 #5 N4 #4 C8 2 40 39 63 0 -1.820 0.000 0.000 0.000 0.000
C6 N5 #5 C1_ #11 C2_ 2 40 1 1 0 -65.800 0.006 0.000 0.000 0.250
C6 N5 #5 C1_ #11 O1_ 2 40 1 6 0 55.360 0.004 0.000 0.000 0.250
C6 N5 #5 C1_ #11 H1_ 2 40 1 5 0 170.851 0.014 0.000 0.000 0.250
C7 C6 #6 N5 #5 C1_ 2 2 40 1 0 138.111 1.649 0.000 3.700 0.000
C8 N1 #1 C2 #2 H2 63 66 64 5 0 178.373 0.006 0.000 7.000 0.000
C8 N4 #4 C3 #3 H3 63 39 63 5 0 -176.731 0.013 0.000 4.000 0.000
C8 N4 #4 N5 #5 C1_ 63 39 40 1 0 -141.872 0.000 0.000 0.000 0.000
C8 C7 #7 C6 #6 H6 63 2 2 5 0 176.815 0.037 0.000 12.000 0.000
C9 C7 #7 C6 #6 H6 4 2 2 5 0 -0.766 0.002 0.000 12.000 0.000
C1_ N5 #5 C6 #6 H6 1 40 2 5 0 -40.801 1.580 0.000 3.700 0.000
C1_ C2_ #12 O2_ #13 H21 1 1 6 21 0 75.857 0.292 0.000 0.270 0.237
C1_ C2_ #12 C3_ #14 O3_ 1 1 1 6 0 153.464 0.510 -0.688 1.757 0.477
C1_ C2_ #12 C3_ #14 C4_ 1 1 1 1 5 33.054 0.443 0.144 -0.547 1.126
C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -85.699 -0.180 0.639 -0.630 0.264
C1_ O1_ #19 C4_ #16 C3_ 1 6 1 1 5 21.527 -0.393 0.000 0.243 -0.596
C1_ O1_ #19 C4_ #16 C5_ 1 6 1 1 0 145.111 0.659 -0.681 0.755 0.755
C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -97.152 0.953 0.571 0.319 0.570
C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 0.297 -0.596 0.000 0.243 -0.596
C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -29.341 0.187 0.000 0.270 0.237
C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -156.113 0.230 0.103 0.681 0.332
C2_ C3_ #14 C4_ #16 O1_ 1 1 1 6 5 -34.522 0.021 0.000 0.000 0.054
C2_ C3_ #14 C4_ #16 H4_ 1 1 1 5 0 81.964 -0.175 0.639 -0.630 0.264
O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 94.025 2.161 0.408 1.397 0.961
O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 -21.048 -0.291 -0.654 1.072 0.279
O2_ C2_ #12 C3_ #14 O3_ 6 1 1 6 0 35.249 1.186 0.408 1.397 0.961
O2_ C2_ #12 C3_ #14 C4_ 6 1 1 1 0 -85.161 1.550 -0.688 1.757 0.477
O2_ C2_ #12 C3_ #14 H3_ 6 1 1 5 0 156.086 0.244 -0.654 1.072 0.279
C3_ C2_ #12 C1_ #11 O1_ 1 1 1 6 5 -21.666 0.038 0.000 0.000 0.054
C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -136.739 0.007 0.639 -0.630 0.264
C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -171.881 0.016 0.000 0.270 0.237
C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 55.086 0.648 -0.688 1.757 0.477
C3_ C4_ #16 C5_ #17 H51_ 1 1 1 5 0 -65.178 -0.061 0.639 -0.630 0.264
C3_ C4_ #16 C5_ #17 H52_ 1 1 1 5 0 174.004 0.001 0.639 -0.630 0.264
O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -82.328 0.767 -0.654 1.072 0.279
O3_ C3_ #14 C4_ #16 C5_ 6 1 1 1 0 83.964 1.522 -0.688 1.757 0.477
O3_ C3_ #14 C4_ #16 O1_ 6 1 1 6 0 -154.446 0.650 0.408 1.397 0.961
O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 -37.960 -0.096 -0.654 1.072 0.279
C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 157.262 0.014 0.639 -0.630 0.264
C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 84.754 0.354 0.000 0.270 0.237
C4_ C5_ #17 O5_ #18 H5_ 1 1 6 21 0 177.679 0.001 0.000 0.270 0.237
C4_ O1_ #19 C1_ #11 H1_ 1 6 1 5 0 117.993 0.969 0.571 0.319 0.570
C5_ C4_ #16 C3_ #14 H3_ 1 1 1 5 0 -38.716 0.396 0.639 -0.630 0.264
O5_ C5_ #17 C4_ #16 O1_ 6 1 1 6 0 -64.447 1.442 0.408 1.397 0.961
O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 178.360 0.001 -0.654 1.072 0.279
O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -143.904 0.493 -0.654 1.072 0.279
O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 82.875 0.777 -0.654 1.072 0.279
O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 175.289 0.010 -0.654 1.072 0.279
O1_ C4_ #16 C5_ #17 H52_ 6 1 1 5 0 54.471 0.199 -0.654 1.072 0.279
H2 C2 #2 C3 #3 H3 5 64 63 5 0 -1.205 0.003 0.000 7.000 0.000
H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 101.023 -0.978 0.284 -1.386 0.314
H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 -50.890 0.339 0.596 -0.276 0.346
H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 38.509 -0.195 0.284 -1.386 0.314
H3_ C3_ #14 O3_ #15 H31 5 1 6 21 0 -150.856 0.138 0.596 -0.276 0.346
H3_ C3_ #14 C4_ #16 H4_ 5 1 1 5 0 -160.639 -0.070 0.284 -1.386 0.314
H4_ C4_ #16 C5_ #17 H51_ 5 1 1 5 0 58.095 -0.781 0.284 -1.386 0.314
H4_ C4_ #16 C5_ #17 H52_ 5 1 1 5 0 -62.723 -0.886 0.284 -1.386 0.314
H51_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 -60.655 0.234 0.596 -0.276 0.346
H52_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 57.216 0.266 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 17.2746
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
72.818 9.797 39.437 -29.640 60.587 2.434
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 N1 #1 3.453 -0.039 0.209 -0.248 25.285 3.767 0.070
N5 #5 C2 #2 3.528 0.042 0.379 -0.336 -3.381 4.055 0.068
C6 #6 N1 #1 3.526 -0.003 0.262 -0.266 1.969 3.955 0.063
C6 #6 C2 #2 4.105 -0.067 0.089 -0.156 -0.308 4.193 0.068
C6 #6 C3 #3 3.517 0.153 0.578 -0.425 1.053 4.193 0.068
C7 #7 C2 #2 3.537 0.131 0.541 -0.410 0.590 4.193 0.068
C7 #7 C3 #3 3.432 0.264 0.762 -0.498 -2.373 4.193 0.068
C9 #9 N1 #1 3.330 0.108 0.482 -0.374 -20.495 3.930 0.064
C9 #9 C2 #2 4.554 -0.055 0.022 -0.076 2.740 4.174 0.068
C9 #9 C3 #3 4.720 -0.047 0.014 -0.060 -10.332 4.174 0.068
C9 #9 N4 #4 3.594 0.014 0.327 -0.313 15.580 4.073 0.069
C9 #9 N5 #5 3.655 -0.026 0.233 -0.259 -20.810 4.032 0.068
N9 #10 N1 #1 4.229 -0.050 0.016 -0.066 24.438 3.767 0.070
N9 #10 C6 #6 3.530 0.041 0.376 -0.335 1.938 4.055 0.068
N9 #10 C8 #8 3.621 -0.006 0.278 -0.284 -5.349 4.055 0.068
C1_ #11 C2 #2 4.367 -0.057 0.027 -0.085 3.768 4.075 0.067
C1_ #11 C3 #3 3.166 0.631 1.314 -0.683 -15.159 4.075 0.067
C1_ #11 C7 #7 3.581 0.021 0.329 -0.309 4.897 4.075 0.067
C1_ #11 C8 #8 3.536 0.047 0.382 -0.335 6.379 4.075 0.067
C2_ #12 C2 #2 4.660 -0.044 0.012 -0.055 1.524 4.075 0.067
C2_ #12 C3 #3 3.671 -0.018 0.244 -0.263 -7.535 4.075 0.067
C2_ #12 N4 #4 3.065 0.707 1.445 -0.738 10.371 3.961 0.070
C2_ #12 C6 #6 3.220 0.486 1.099 -0.613 -1.066 4.075 0.067
C2_ #12 C7 #7 4.011 -0.066 0.081 -0.148 2.518 4.075 0.067
C2_ #12 C8 #8 3.933 -0.063 0.104 -0.168 3.303 4.075 0.067
O2_ #13 C3 #3 4.239 -0.053 0.024 -0.077 15.880 3.936 0.063
O2_ #13 N4 #4 4.044 -0.061 0.031 -0.092 -25.547 3.799 0.070
O2_ #13 N5 #5 3.689 -0.071 0.085 -0.156 28.497 3.742 0.071
C3_ #14 N4 #4 4.165 -0.064 0.037 -0.101 10.218 3.961 0.070
C3_ #14 N5 #5 3.287 0.152 0.587 -0.434 -13.145 3.914 0.070
C3_ #14 C6 #6 3.493 0.079 0.442 -0.363 -1.312 4.075 0.067
C3_ #14 C7 #7 4.443 -0.054 0.022 -0.075 2.277 4.075 0.067
O3_ #15 C1_ #11 3.643 -0.065 0.105 -0.170 -29.767 3.771 0.068
O3_ #15 O2_ #13 2.628 1.446 2.530 -1.084 43.004 3.558 0.076
C4_ #16 N4 #4 4.583 -0.043 0.010 -0.054 9.295 3.961 0.070
C4_ #16 N5 #5 3.401 0.047 0.395 -0.349 -12.712 3.914 0.070
C4_ #16 C6 #6 3.738 -0.037 0.196 -0.233 -1.227 4.075 0.067
C4_ #16 O2_ #13 2.997 0.451 1.054 -0.603 -15.562 3.771 0.068
C5_ #17 N5 #5 4.330 -0.053 0.019 -0.072 -13.355 3.914 0.070
C5_ #17 C6 #6 4.243 -0.063 0.039 -0.102 -1.083 4.075 0.067
C5_ #17 C1_ #11 3.607 -0.037 0.204 -0.241 12.379 3.938 0.068
C5_ #17 C2_ #12 3.738 -0.060 0.131 -0.191 5.155 3.938 0.068
C5_ #17 O3_ #15 3.237 0.077 0.444 -0.367 -14.428 3.771 0.068
O5_ #18 N5 #5 4.106 -0.056 0.021 -0.077 34.180 3.742 0.071
O5_ #18 C6 #6 3.565 -0.023 0.215 -0.239 3.123 3.936 0.063
O5_ #18 C1_ #11 3.863 -0.066 0.050 -0.116 -37.461 3.771 0.068
O5_ #18 C2_ #12 4.071 -0.057 0.025 -0.082 -15.342 3.771 0.068
O5_ #18 C3_ #14 2.937 0.620 1.307 -0.686 -15.873 3.771 0.068
O5_ #18 O3_ #15 3.834 -0.064 0.029 -0.093 39.533 3.558 0.076
O1_ #19 C3 #3 4.512 -0.041 0.011 -0.051 12.295 3.936 0.063
O1_ #19 N4 #4 3.643 -0.065 0.119 -0.183 -17.496 3.799 0.070
O1_ #19 C6 #6 2.988 0.830 1.577 -0.747 2.296 3.936 0.063
O1_ #19 C7 #7 4.285 -0.051 0.021 -0.072 -4.718 3.936 0.063
O1_ #19 O2_ #13 3.204 -0.020 0.282 -0.302 29.145 3.558 0.076
O1_ #19 O3_ #15 3.616 -0.075 0.062 -0.137 25.872 3.558 0.076
O1_ #19 O5_ #18 2.920 0.281 0.832 -0.551 31.932 3.558 0.076
H2 #20 N4 #4 3.208 0.005 0.133 -0.128 5.311 3.633 0.028
H2 #20 C8 #8 3.151 0.070 0.234 -0.164 1.651 3.793 0.025
H3 #21 N1 #1 3.356 -0.034 0.035 -0.069 -6.200 3.368 0.034
H3 #21 N5 #5 2.975 0.075 0.267 -0.192 -7.770 3.563 0.030
H3 #21 C8 #8 3.251 0.029 0.163 -0.134 1.602 3.793 0.025
H3 #21 C1_ #11 3.179 0.005 0.131 -0.126 10.013 3.599 0.028
H3 #21 C2_ #12 3.754 -0.026 0.016 -0.043 3.667 3.599 0.028
H3 #21 H2 #20 2.778 -0.017 0.050 -0.067 1.982 2.970 0.022
H6 #22 N4 #4 3.195 0.008 0.140 -0.131 5.333 3.633 0.028
H6 #22 C8 #8 3.279 0.021 0.148 -0.127 1.588 3.793 0.025
H6 #22 C9 #9 2.869 0.313 0.604 -0.291 6.298 3.763 0.025
H6 #22 N9 #10 3.724 -0.028 0.017 -0.044 -7.352 3.563 0.030
H6 #22 C1_ #11 2.874 0.172 0.414 -0.242 8.294 3.599 0.028
H6 #22 C2_ #12 3.527 -0.028 0.036 -0.064 3.899 3.599 0.028
H6 #22 C3_ #14 3.341 -0.020 0.072 -0.091 4.113 3.599 0.028
H6 #22 C4_ #16 3.353 -0.021 0.068 -0.089 4.098 3.599 0.028
H6 #22 C5_ #17 3.489 -0.027 0.042 -0.069 3.941 3.599 0.028
H6 #22 O5_ #18 2.612 0.283 0.621 -0.338 -12.725 3.325 0.035
H6 #22 O1_ #19 2.792 0.077 0.297 -0.220 -9.815 3.325 0.035
H1_ #23 C3 #3 2.985 0.192 0.424 -0.232 0.000 3.793 0.025
H1_ #23 N4 #4 2.687 0.528 0.928 -0.399 0.000 3.633 0.028
H1_ #23 C6 #6 3.405 -0.005 0.094 -0.099 0.000 3.793 0.025
H1_ #23 C8 #8 4.002 -0.022 0.012 -0.035 0.000 3.793 0.025
H1_ #23 O2_ #13 2.509 0.505 0.942 -0.437 0.000 3.325 0.035
H1_ #23 C3_ #14 3.247 -0.008 0.101 -0.110 0.000 3.599 0.028
H1_ #23 C4_ #16 3.025 0.060 0.234 -0.174 0.000 3.599 0.028
H1_ #23 H3 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H2_ #24 C2 #2 4.039 -0.022 0.011 -0.033 0.000 3.793 0.025
H2_ #24 C3 #3 3.318 0.011 0.128 -0.117 0.000 3.793 0.025
H2_ #24 N4 #4 2.767 0.359 0.690 -0.331 0.000 3.633 0.028
H2_ #24 N5 #5 2.665 0.479 0.868 -0.389 0.000 3.563 0.030
H2_ #24 C6 #6 3.176 0.058 0.214 -0.156 0.000 3.793 0.025
H2_ #24 C7 #7 3.600 -0.022 0.048 -0.069 0.000 3.793 0.025
H2_ #24 C8 #8 3.370 0.000 0.107 -0.106 0.000 3.793 0.025
H2_ #24 O3_ #15 2.911 0.015 0.183 -0.168 0.000 3.325 0.035
H2_ #24 C4_ #16 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H2_ #24 O1_ #19 3.322 -0.035 0.036 -0.071 0.000 3.325 0.035
H2_ #24 H1_ #23 2.848 -0.020 0.037 -0.057 0.000 2.970 0.022
H21 #25 C3 #3 3.713 -0.025 0.010 -0.035 -10.646 3.403 0.031
H21 #25 C1_ #11 2.755 0.070 0.274 -0.204 23.057 3.276 0.033
H21 #25 C3_ #14 3.237 -0.033 0.038 -0.071 8.485 3.276 0.033
H21 #25 H1_ #23 2.518 -0.006 0.077 -0.083 0.000 2.792 0.021
H21 #25 H2_ #24 2.223 0.136 0.322 -0.186 0.000 2.792 0.021
H3_ #26 N5 #5 3.267 -0.016 0.088 -0.105 0.000 3.563 0.030
H3_ #26 C6 #6 3.023 0.156 0.370 -0.214 0.000 3.793 0.025
H3_ #26 C7 #7 3.846 -0.024 0.021 -0.045 0.000 3.793 0.025
H3_ #26 C1_ #11 2.839 0.211 0.472 -0.261 0.000 3.599 0.028
H3_ #26 O2_ #13 3.318 -0.035 0.036 -0.072 0.000 3.325 0.035
H3_ #26 C5_ #17 2.686 0.465 0.838 -0.373 0.000 3.599 0.028
H3_ #26 O5_ #18 2.512 0.497 0.931 -0.433 0.000 3.325 0.035
H3_ #26 O1_ #19 2.842 0.046 0.242 -0.196 0.000 3.325 0.035
H3_ #26 H6 #22 2.759 -0.015 0.055 -0.070 0.000 2.970 0.022
H3_ #26 H2_ #24 2.401 0.107 0.279 -0.172 0.000 2.970 0.022
H31 #27 C2_ #12 2.371 0.802 1.337 -0.535 11.522 3.276 0.033
H31 #27 O2_ #13 2.005 0.085 0.231 -0.146 -43.946 2.469 0.019
H31 #27 C4_ #16 2.789 0.049 0.238 -0.188 9.826 3.276 0.033
H31 #27 H2_ #24 2.895 -0.020 0.013 -0.033 0.000 2.792 0.021
H31 #27 H3_ #26 2.799 -0.021 0.020 -0.042 0.000 2.792 0.021
H4_ #28 C1_ #11 2.872 0.174 0.416 -0.243 0.000 3.599 0.028
H4_ #28 C2_ #12 2.791 0.274 0.566 -0.292 0.000 3.599 0.028
H4_ #28 O2_ #13 2.874 0.030 0.213 -0.182 0.000 3.325 0.035
H4_ #28 O3_ #15 2.586 0.331 0.691 -0.360 0.000 3.325 0.035
H4_ #28 O5_ #18 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H4_ #28 H3_ #26 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H4_ #28 H31 #27 2.615 -0.017 0.048 -0.065 0.000 2.792 0.021
H51_ #29 C3_ #14 2.855 0.192 0.445 -0.252 0.000 3.599 0.028
H51_ #29 O3_ #15 3.045 -0.019 0.106 -0.125 0.000 3.325 0.035
H51_ #29 O1_ #19 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035
H51_ #29 H3_ #26 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022
H51_ #29 H4_ #28 2.471 0.059 0.202 -0.143 0.000 2.970 0.022
H52_ #30 C3_ #14 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H52_ #30 O1_ #19 2.655 0.217 0.521 -0.304 0.000 3.325 0.035
H52_ #30 H4_ #28 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H5_ #31 C4_ #16 3.266 -0.033 0.034 -0.067 8.411 3.276 0.033
H5_ #31 H51_ #29 2.280 0.086 0.243 -0.157 0.000 2.792 0.021
H5_ #31 H52_ #30 2.247 0.113 0.286 -0.173 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 981051406
New Structure Name/Conformational Index: BUYTOE10
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 19
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=C C2 #2 C=C C3 #3 C=C N4 #4 NPYL
N5 #5 N5A C6 #6 C5B C7 #7 C5B C8 #8 C5A
C9 #9 CSP N9 #10 NSP C1_ #11 CR C2_ #12 CR
O2_ #13 OR C3_ #14 CR O3_ #15 OR C4_ #16 CR
C5_ #17 CR O5_ #18 OR O1_ #19 OR H2 #20 HC
H3 #21 HC H6 #22 HC H1_ #23 HC H2_ #24 HC
H21 #25 HOR H3_ #26 HC H31 #27 HOR H4_ #28 HC
H51_ #29 HC H52_ #30 HC H5_ #31 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 40 C2 #2 2 C3 #3 2 N4 #4 39
N5 #5 65 C6 #6 64 C7 #7 64 C8 #8 63
C9 #9 4 N9 #10 42 C1_ #11 1 C2_ #12 1
O2_ #13 6 C3_ #14 1 O3_ #15 6 C4_ #16 1
C5_ #17 1 O5_ #18 6 O1_ #19 6 H2 #20 5
H3 #21 5 H6 #22 5 H1_ #23 5 H2_ #24 5
H21 #25 21 H3_ #26 5 H31 #27 21 H4_ #28 5
H51_ #29 5 H52_ #30 5 H5_ #31 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 N9 #10 0.000 C1_ #11 0.000 C2_ #12 0.000
O2_ #13 0.000 C3_ #14 0.000 O3_ #15 0.000 C4_ #16 0.000
C5_ #17 0.000 O5_ #18 0.000 O1_ #19 0.000 H2 #20 0.000
H3 #21 0.000 H6 #22 0.000 H1_ #23 0.000 H2_ #24 0.000
H21 #25 0.000 H3_ #26 0.000 H31 #27 0.000 H4_ #28 0.000
H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.553 C2 #2 -0.050 C3 #3 -0.181 N4 #4 0.601
N5 #5 -0.707 C6 #6 0.139 C7 #7 0.019 C8 #8 -0.068
C9 #9 0.538 N9 #10 -0.557 C1_ #11 0.649 C2_ #12 0.280
O2_ #13 -0.680 C3_ #14 0.280 O3_ #15 -0.680 C4_ #16 0.280
C5_ #17 0.280 O5_ #18 -0.680 O1_ #19 -0.560 H2 #20 0.150
H3 #21 0.150 H6 #22 0.150 H1_ #23 0.000 H2_ #24 0.000
H21 #25 0.400 H3_ #26 0.000 H31 #27 0.400 H4_ #28 0.000
H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 144.89778
Bond Stretching 2.63611
Angle Bending 45.95789
Out-of-Plane Bending -0.02973
Stretch-Bend -1.34588
Bond Torsion
Rotatable Bonds 2.74396
Ring Bonds 10.22087
Total Torsion 12.96483
Nonbonded
vdW Repulsion 38.70642
vdW Attraction -29.71899
Net vdW 8.98743
Electrostatic 75.72714
RMS gradient = 2.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 40 2 0 1.403 1.370 0.033 0.439 6.110
N1 #1 C8 #8 40 63 0 1.369 1.348 0.021 0.202 6.733
N1 #1 C1_ #11 40 1 0 1.454 1.446 0.008 0.022 4.922
C2 #2 C3 #3 2 2 0 1.349 1.333 0.016 0.164 9.505
C2 #2 H2 #20 2 5 0 1.080 1.083 -0.003 0.002 5.170
C3 #3 N4 #4 2 39 1 1.385 1.368 0.017 0.127 6.164
C3 #3 H3 #21 2 5 0 1.075 1.083 -0.008 0.027 5.170
N4 #4 N5 #5 39 65 0 1.344 1.339 0.005 0.009 5.513
N4 #4 C8 #8 39 63 0 1.382 1.364 0.018 0.137 6.301
N5 #5 C6 #6 65 64 0 1.344 1.335 0.009 0.052 8.258
C6 #6 C7 #7 64 64 0 1.417 1.418 -0.001 0.000 4.313
C6 #6 H6 #22 64 5 0 1.083 1.080 0.003 0.005 5.506
C7 #7 C8 #8 64 63 0 1.364 1.377 -0.013 0.089 7.118
C7 #7 C9 #9 64 4 1 1.419 1.422 -0.003 0.003 5.492
C9 #9 N9 #10 4 42 0 1.161 1.160 0.001 0.001 16.582
C1_ #11 C2_ #12 1 1 0 1.539 1.508 0.031 0.282 4.258
C1_ #11 O1_ #19 1 6 0 1.444 1.418 0.026 0.236 5.047
C1_ #11 H1_ #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C2_ #12 O2_ #13 1 6 0 1.426 1.418 0.008 0.024 5.047
C2_ #12 C3_ #14 1 1 0 1.517 1.508 0.009 0.024 4.258
C2_ #12 H2_ #24 1 5 0 1.096 1.093 0.003 0.003 4.766
O2_ #13 H21 #25 6 21 0 0.981 0.972 0.009 0.045 7.794
C3_ #14 O3_ #15 1 6 0 1.438 1.418 0.020 0.140 5.047
C3_ #14 C4_ #16 1 1 0 1.524 1.508 0.016 0.074 4.258
C3_ #14 H3_ #26 1 5 0 1.094 1.093 0.001 0.000 4.766
O3_ #15 H31 #27 6 21 0 0.975 0.972 0.003 0.005 7.794
C4_ #16 C5_ #17 1 1 0 1.530 1.508 0.022 0.147 4.258
C4_ #16 O1_ #19 1 6 0 1.449 1.418 0.031 0.329 5.047
C4_ #16 H4_ #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C5_ #17 O5_ #18 1 6 0 1.426 1.418 0.008 0.025 5.047
C5_ #17 H51_ #29 1 5 0 1.094 1.093 0.001 0.000 4.766
C5_ #17 H52_ #30 1 5 0 1.094 1.093 0.001 0.000 4.766
O5_ #18 H5_ #31 6 21 0 0.978 0.972 0.006 0.018 7.794
TOTAL BOND STRAIN ENERGY = 2.6361
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 2 40 63 0 107.143 120.447 -13.304 4.274 1.008
C2 N1 #1 C1_ 2 40 1 0 128.332 118.873 9.459 1.828 0.998
C8 N1 #1 C1_ 63 40 1 0 123.515 114.473 9.042 1.820 1.084
N1 C2 #2 C3 40 2 2 0 109.509 126.830 -17.321 5.699 0.773
N1 C2 #2 H2 40 2 5 0 121.078 112.322 8.756 0.896 0.568
C3 C2 #2 H2 2 2 5 0 129.413 121.004 8.409 0.781 0.535
C2 C3 #3 N4 2 2 39 1 106.707 122.360 -15.653 5.815 0.976
C2 C3 #3 H3 2 2 5 0 131.153 121.004 10.149 1.122 0.535
N4 C3 #3 H3 39 2 5 1 122.137 115.724 6.413 0.564 0.655
C3 N4 #4 N5 2 39 65 1 137.751 133.220 4.531 0.392 0.900
C3 N4 #4 C8 2 39 63 1 109.317 130.275 -20.958 9.470 0.858
N5 N4 #4 C8 65 39 63 0 112.927 112.087 0.840 0.020 1.284
N4 N5 #5 C6 39 65 64 0 102.932 101.550 1.382 0.072 1.738
N5 C6 #6 C7 65 64 64 0 113.503 113.570 -0.067 0.000 0.916
N5 C6 #6 H6 65 64 5 0 118.438 118.412 0.026 0.000 0.664
C7 C6 #6 H6 64 64 5 0 128.059 127.405 0.654 0.005 0.546
C6 C7 #7 C8 64 64 63 0 103.414 108.239 -4.825 0.457 0.866
C6 C7 #7 C9 64 64 4 1 128.236 126.131 2.105 0.077 0.804
C8 C7 #7 C9 63 64 4 1 128.345 123.889 4.456 0.356 0.845
N1 C8 #8 N4 40 63 39 0 107.309 119.261 -11.952 3.773 1.112
N1 C8 #8 C7 40 63 64 0 145.465 130.865 14.600 3.546 0.845
N4 C8 #8 C7 39 63 64 0 107.225 107.255 -0.030 0.000 0.813
C7 C9 #9 N9 64 4 42 1 178.940 180.000 -1.060 0.012 0.473
N1 C1_ #11 C2_ 40 1 1 0 111.782 108.678 3.104 0.233 1.130
N1 C1_ #11 O1_ 40 1 6 0 110.481 110.779 -0.298 0.003 1.371
N1 C1_ #11 H1_ 40 1 5 0 109.787 109.870 -0.083 0.000 0.719
C2_ C1_ #11 O1_ 1 1 6 0 106.662 108.133 -1.471 0.048 0.992
C2_ C1_ #11 H1_ 1 1 5 0 110.993 110.549 0.444 0.003 0.636
O1_ C1_ #11 H1_ 6 1 5 0 106.988 108.577 -1.589 0.044 0.781
C1_ C2_ #12 O2_ 1 1 6 0 114.556 108.133 6.423 0.857 0.992
C1_ C2_ #12 C3_ 1 1 1 0 101.147 109.608 -8.461 1.414 0.851
C1_ C2_ #12 H2_ 1 1 5 0 110.941 110.549 0.392 0.002 0.636
O2_ C2_ #12 C3_ 6 1 1 0 111.485 108.133 3.352 0.239 0.992
O2_ C2_ #12 H2_ 6 1 5 0 108.180 108.577 -0.397 0.003 0.781
C3_ C2_ #12 H2_ 1 1 5 0 110.420 110.549 -0.129 0.000 0.636
C2_ O2_ #13 H21 1 6 21 0 105.817 106.503 -0.686 0.008 0.793
C2_ C3_ #14 O3_ 1 1 6 0 107.682 108.133 -0.451 0.004 0.992
C2_ C3_ #14 C4_ 1 1 1 0 102.270 109.608 -7.338 1.056 0.851
C2_ C3_ #14 H3_ 1 1 5 0 113.448 110.549 2.899 0.115 0.636
O3_ C3_ #14 C4_ 6 1 1 0 110.901 108.133 2.768 0.163 0.992
O3_ C3_ #14 H3_ 6 1 5 0 107.581 108.577 -0.996 0.017 0.781
C4_ C3_ #14 H3_ 1 1 5 0 114.757 110.549 4.208 0.240 0.636
C3_ O3_ #15 H31 1 6 21 0 107.884 106.503 1.381 0.033 0.793
C3_ C4_ #16 C5_ 1 1 1 0 112.949 109.608 3.341 0.203 0.851
C3_ C4_ #16 O1_ 1 1 6 0 107.068 108.133 -1.065 0.025 0.992
C3_ C4_ #16 H4_ 1 1 5 0 112.254 110.549 1.705 0.040 0.636
C5_ C4_ #16 O1_ 1 1 6 0 107.373 108.133 -0.760 0.013 0.992
C5_ C4_ #16 H4_ 1 1 5 0 110.119 110.549 -0.430 0.003 0.636
O1_ C4_ #16 H4_ 6 1 5 0 106.715 108.577 -1.862 0.060 0.781
C4_ C5_ #17 O5_ 1 1 6 0 109.527 108.133 1.394 0.042 0.992
C4_ C5_ #17 H51_ 1 1 5 0 111.881 110.549 1.332 0.025 0.636
C4_ C5_ #17 H52_ 1 1 5 0 111.161 110.549 0.612 0.005 0.636
O5_ C5_ #17 H51_ 6 1 5 0 107.157 108.577 -1.420 0.035 0.781
O5_ C5_ #17 H52_ 6 1 5 0 108.122 108.577 -0.455 0.004 0.781
H51_ C5_ #17 H52_ 5 1 5 0 108.843 108.836 0.007 0.000 0.516
C5_ O5_ #18 H5_ 1 6 21 0 106.331 106.503 -0.172 0.001 0.793
C1_ O1_ #19 C4_ 1 6 1 0 108.180 106.926 1.254 0.041 1.197
TOTAL ANGLE STRAIN ENERGY = 45.9579
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 2 40 63 0 107.143 -13.304 0.033 -0.327 0.300
C8 N1 #1 C2 63 40 2 0 107.143 -13.304 0.021 -0.209 0.300
C2 N1 #1 C1_ 2 40 1 0 128.332 9.459 0.033 0.233 0.300
C1_ N1 #1 C2 1 40 2 0 128.332 9.459 0.008 0.056 0.300
C8 N1 #1 C1_ 63 40 1 0 123.515 9.042 0.021 0.142 0.300
C1_ N1 #1 C8 1 40 63 0 123.515 9.042 0.008 0.054 0.300
N1 C2 #2 C3 40 2 2 0 109.509 -17.321 0.033 -0.554 0.390
C3 C2 #2 N1 2 2 40 0 109.509 -17.321 0.016 -0.198 0.289
N1 C2 #2 H2 40 2 5 0 121.078 8.756 0.033 0.332 0.463
H2 C2 #2 N1 5 2 40 0 121.078 8.756 -0.003 -0.004 0.070
C3 C2 #2 H2 2 2 5 0 129.413 8.409 0.016 0.069 0.207
H2 C2 #2 C3 5 2 2 0 129.413 8.409 -0.003 -0.009 0.157
C2 C3 #3 N4 2 2 39 2 106.707 -15.653 0.016 -0.185 0.300
N4 C3 #3 C2 39 2 2 2 106.707 -15.653 0.017 -0.203 0.300
C2 C3 #3 H3 2 2 5 0 131.153 10.149 0.016 0.083 0.207
H3 C3 #3 C2 5 2 2 0 131.153 10.149 -0.008 -0.034 0.157
N4 C3 #3 H3 39 2 5 2 122.137 6.413 0.017 0.083 0.300
H3 C3 #3 N4 5 2 39 2 122.137 6.413 -0.008 -0.014 0.100
C3 N4 #4 N5 2 39 65 1 137.751 4.531 0.017 0.059 0.300
N5 N4 #4 C3 65 39 2 1 137.751 4.531 0.005 0.016 0.300
C3 N4 #4 C8 2 39 63 1 109.317 -20.958 0.017 -0.272 0.300
C8 N4 #4 C3 63 39 2 1 109.317 -20.958 0.018 -0.279 0.300
N5 N4 #4 C8 65 39 63 0 112.927 0.840 0.005 0.005 0.506
C8 N4 #4 N5 63 39 65 0 112.927 0.840 0.018 0.028 0.741
N4 N5 #5 C6 39 65 64 0 102.932 1.382 0.005 0.009 0.528
C6 N5 #5 N4 64 65 39 0 102.932 1.382 0.009 0.021 0.644
N5 C6 #6 C7 65 64 64 0 113.503 -0.067 0.009 -0.001 0.403
C7 C6 #6 N5 64 64 65 0 113.503 -0.067 -0.001 0.000 0.079
N5 C6 #6 H6 65 64 5 0 118.438 0.026 0.009 0.000 0.436
H6 C6 #6 N5 5 64 65 0 118.438 0.026 0.003 0.000 0.051
C7 C6 #6 H6 64 64 5 0 128.059 0.654 -0.001 0.000 0.369
H6 C6 #6 C7 5 64 64 0 128.059 0.654 0.003 0.000 0.085
C6 C7 #7 C8 64 64 63 0 103.414 -4.825 -0.001 0.000 0.030
C8 C7 #7 C6 63 64 64 0 103.414 -4.825 -0.013 0.033 0.206
C6 C7 #7 C9 64 64 4 1 128.236 2.105 -0.001 -0.001 0.300
C9 C7 #7 C6 4 64 64 1 128.236 2.105 -0.003 -0.005 0.300
C8 C7 #7 C9 63 64 4 1 128.345 4.456 -0.013 -0.044 0.300
C9 C7 #7 C8 4 64 63 1 128.345 4.456 -0.003 -0.010 0.300
N1 C8 #8 N4 40 63 39 0 107.309 -11.952 0.021 -0.188 0.300
N4 C8 #8 N1 39 63 40 0 107.309 -11.952 0.018 -0.159 0.300
N1 C8 #8 C7 40 63 64 0 145.465 14.600 0.021 0.229 0.300
C7 C8 #8 N1 64 63 40 0 145.465 14.600 -0.013 -0.143 0.300
N4 C8 #8 C7 39 63 64 0 107.225 -0.030 0.018 -0.001 0.422
C7 C8 #8 N4 64 63 39 0 107.225 -0.030 -0.013 0.000 0.409
N1 C1_ #11 C2_ 40 1 1 0 111.782 3.104 0.008 0.018 0.300
C2_ C1_ #11 N1 1 1 40 0 111.782 3.104 0.031 0.073 0.300
N1 C1_ #11 O1_ 40 1 6 0 110.481 -0.298 0.008 -0.002 0.300
O1_ C1_ #11 N1 6 1 40 0 110.481 -0.298 0.026 -0.006 0.300
N1 C1_ #11 H1_ 40 1 5 0 109.787 -0.083 0.008 -0.001 0.335
H1_ C1_ #11 N1 5 1 40 0 109.787 -0.083 0.004 0.000 0.023
C2_ C1_ #11 O1_ 1 1 6 0 106.662 -1.471 0.031 -0.020 0.173
O1_ C1_ #11 C2_ 6 1 1 0 106.662 -1.471 0.026 -0.040 0.417
C2_ C1_ #11 H1_ 1 1 5 0 110.993 0.444 0.031 0.008 0.227
H1_ C1_ #11 C2_ 5 1 1 0 110.993 0.444 0.004 0.000 0.070
O1_ C1_ #11 H1_ 6 1 5 0 106.988 -1.589 0.026 -0.046 0.436
H1_ C1_ #11 O1_ 5 1 6 0 106.988 -1.589 0.004 0.000 0.013
C1_ C2_ #12 O2_ 1 1 6 0 114.556 6.423 0.031 0.087 0.173
O2_ C2_ #12 C1_ 6 1 1 0 114.556 6.423 0.008 0.055 0.417
C1_ C2_ #12 C3_ 1 1 1 0 101.147 -8.461 0.031 -0.137 0.206
C3_ C2_ #12 C1_ 1 1 1 0 101.147 -8.461 0.009 -0.039 0.206
C1_ C2_ #12 H2_ 1 1 5 0 110.941 0.392 0.031 0.007 0.227
H2_ C2_ #12 C1_ 5 1 1 0 110.941 0.392 0.003 0.000 0.070
O2_ C2_ #12 C3_ 6 1 1 0 111.485 3.352 0.008 0.028 0.417
C3_ C2_ #12 O2_ 1 1 6 0 111.485 3.352 0.009 0.013 0.173
O2_ C2_ #12 H2_ 6 1 5 0 108.180 -0.397 0.008 -0.004 0.436
H2_ C2_ #12 O2_ 5 1 6 0 108.180 -0.397 0.003 0.000 0.013
C3_ C2_ #12 H2_ 1 1 5 0 110.420 -0.129 0.009 -0.001 0.227
H2_ C2_ #12 C3_ 5 1 1 0 110.420 -0.129 0.003 0.000 0.070
C2_ O2_ #13 H21 1 6 21 0 105.817 -0.686 0.008 -0.004 0.256
H21 O2_ #13 C2_ 21 6 1 0 105.817 -0.686 0.009 -0.002 0.143
C2_ C3_ #14 O3_ 1 1 6 0 107.682 -0.451 0.009 -0.002 0.173
O3_ C3_ #14 C2_ 6 1 1 0 107.682 -0.451 0.020 -0.009 0.417
C2_ C3_ #14 C4_ 1 1 1 0 102.270 -7.338 0.009 -0.034 0.206
C4_ C3_ #14 C2_ 1 1 1 0 102.270 -7.338 0.016 -0.060 0.206
C2_ C3_ #14 H3_ 1 1 5 0 113.448 2.899 0.009 0.015 0.227
H3_ C3_ #14 C2_ 5 1 1 0 113.448 2.899 0.001 0.000 0.070
O3_ C3_ #14 C4_ 6 1 1 0 110.901 2.768 0.020 0.058 0.417
C4_ C3_ #14 O3_ 1 1 6 0 110.901 2.768 0.016 0.019 0.173
O3_ C3_ #14 H3_ 6 1 5 0 107.581 -0.996 0.020 -0.022 0.436
H3_ C3_ #14 O3_ 5 1 6 0 107.581 -0.996 0.001 0.000 0.013
C4_ C3_ #14 H3_ 1 1 5 0 114.757 4.208 0.016 0.038 0.227
H3_ C3_ #14 C4_ 5 1 1 0 114.757 4.208 0.001 0.000 0.070
C3_ O3_ #15 H31 1 6 21 0 107.884 1.381 0.020 0.018 0.256
H31 O3_ #15 C3_ 21 6 1 0 107.884 1.381 0.003 0.002 0.143
C3_ C4_ #16 C5_ 1 1 1 0 112.949 3.341 0.016 0.027 0.206
C5_ C4_ #16 C3_ 1 1 1 0 112.949 3.341 0.022 0.039 0.206
C3_ C4_ #16 O1_ 1 1 6 0 107.068 -1.065 0.016 -0.007 0.173
O1_ C4_ #16 C3_ 6 1 1 0 107.068 -1.065 0.031 -0.035 0.417
C3_ C4_ #16 H4_ 1 1 5 0 112.254 1.705 0.016 0.015 0.227
H4_ C4_ #16 C3_ 5 1 1 0 112.254 1.705 0.002 0.001 0.070
C5_ C4_ #16 O1_ 1 1 6 0 107.373 -0.760 0.022 -0.007 0.173
O1_ C4_ #16 C5_ 6 1 1 0 107.373 -0.760 0.031 -0.025 0.417
C5_ C4_ #16 H4_ 1 1 5 0 110.119 -0.430 0.022 -0.005 0.227
H4_ C4_ #16 C5_ 5 1 1 0 110.119 -0.430 0.002 0.000 0.070
O1_ C4_ #16 H4_ 6 1 5 0 106.715 -1.862 0.031 -0.063 0.436
H4_ C4_ #16 O1_ 5 1 6 0 106.715 -1.862 0.002 0.000 0.013
C4_ C5_ #17 O5_ 1 1 6 0 109.527 1.394 0.022 0.014 0.173
O5_ C5_ #17 C4_ 6 1 1 0 109.527 1.394 0.008 0.012 0.417
C4_ C5_ #17 H51_ 1 1 5 0 111.881 1.332 0.022 0.017 0.227
H51_ C5_ #17 C4_ 5 1 1 0 111.881 1.332 0.001 0.000 0.070
C4_ C5_ #17 H52_ 1 1 5 0 111.161 0.612 0.022 0.008 0.227
H52_ C5_ #17 C4_ 5 1 1 0 111.161 0.612 0.001 0.000 0.070
O5_ C5_ #17 H51_ 6 1 5 0 107.157 -1.420 0.008 -0.013 0.436
H51_ C5_ #17 O5_ 5 1 6 0 107.157 -1.420 0.001 0.000 0.013
O5_ C5_ #17 H52_ 6 1 5 0 108.122 -0.455 0.008 -0.004 0.436
H52_ C5_ #17 O5_ 5 1 6 0 108.122 -0.455 0.001 0.000 0.013
H51_ C5_ #17 H52_ 5 1 5 0 108.843 0.007 0.001 0.000 0.115
H52_ C5_ #17 H51_ 5 1 5 0 108.843 0.007 0.001 0.000 0.115
C5_ O5_ #18 H5_ 1 6 21 0 106.331 -0.172 0.008 -0.001 0.256
H5_ O5_ #18 C5_ 21 6 1 0 106.331 -0.172 0.006 0.000 0.143
C1_ O1_ #19 C4_ 1 6 1 0 108.180 1.254 0.026 0.025 0.309
C4_ O1_ #19 C1_ 1 6 1 0 108.180 1.254 0.031 0.030 0.309
TOTAL STRETCH-BEND STRAIN ENERGY = -1.3459
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C8 C1_ #11 2 40 63 1 -8.868 -0.009 -0.005
C2 N1 C1_ C8 #8 2 40 1 63 10.824 -0.013 -0.005
C8 N1 C1_ C2 #2 63 40 1 2 -10.176 -0.011 -0.005
N1 C2 C3 H2 #20 40 2 2 5 -0.104 0.000 0.012
N1 C2 H2 C3 #3 40 2 5 2 0.114 0.000 0.012
C3 C2 H2 N1 #1 2 2 5 40 -0.126 0.000 0.012
C2 C3 N4 H3 #21 2 2 39 5 0.548 0.000 0.020
C2 C3 H3 N4 #4 2 2 5 39 -0.697 0.000 0.020
N4 C3 H3 C2 #2 39 2 5 2 0.619 0.000 0.020
C3 N4 N5 C8 #8 2 39 65 63 -0.931 0.000 0.020
C3 N4 C8 N5 #5 2 39 63 65 0.664 0.000 0.020
N5 N4 C8 C3 #3 65 39 63 2 -0.680 0.000 0.020
N5 C6 C7 H6 #22 65 64 64 5 -0.143 0.000 0.052
N5 C6 H6 C7 #7 65 64 5 64 0.149 0.000 0.052
C7 C6 H6 N5 #5 64 64 5 65 -0.167 0.000 0.052
C6 C7 C8 C9 #9 64 64 63 4 -0.615 0.000 0.040
C6 C7 C9 C8 #8 64 64 4 63 0.762 0.001 0.040
C8 C7 C9 C6 #6 63 64 4 64 -0.763 0.001 0.040
N1 C8 N4 C7 #7 40 63 39 64 -0.256 0.000 0.050
N1 C8 C7 N4 #4 40 63 64 39 0.432 0.000 0.050
N4 C8 C7 N1 #1 39 63 64 40 -0.256 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0297
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 N4 40 2 2 39 0 -0.849 0.003 0.000 12.000 0.000
N1 C2 #2 C3 #3 H3 40 2 2 5 0 179.878 0.000 0.000 12.000 0.000
N1 C8 #8 N4 #4 C3 40 63 39 2 0 0.664 0.001 0.000 4.000 0.000
N1 C8 #8 N4 #4 N5 40 63 39 65 0 179.944 0.000 0.000 4.000 0.000
N1 C8 #8 C7 #7 C6 40 63 64 64 0 -179.656 0.000 0.000 7.000 0.000
N1 C8 #8 C7 #7 C9 40 63 64 4 0 1.128 0.003 0.000 7.000 0.000
N1 C1_ #11 C2_ #12 O2_ 40 1 1 6 0 -86.236 0.121 0.000 0.000 0.300
N1 C1_ #11 C2_ #12 C3_ 40 1 1 1 0 153.735 0.121 0.000 0.000 0.300
N1 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 36.594 0.099 0.000 0.000 0.300
N1 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -136.310 0.166 0.000 0.000 0.200
C2 N1 #1 C8 #8 N4 2 40 63 39 0 -1.156 0.001 0.000 3.600 0.000
C2 N1 #1 C8 #8 C7 2 40 63 64 0 178.391 0.003 0.000 3.600 0.000
C2 N1 #1 C1_ #11 C2_ 2 40 1 1 0 -86.903 0.105 0.000 0.000 0.250
C2 N1 #1 C1_ #11 O1_ 2 40 1 6 0 31.707 0.114 0.000 0.000 0.250
C2 N1 #1 C1_ #11 H1_ 2 40 1 5 0 149.471 0.128 0.000 0.000 0.250
C2 C3 #3 N4 #4 N5 2 2 39 65 1 -178.893 0.002 0.000 6.000 0.000
C2 C3 #3 N4 #4 C8 2 2 39 63 1 0.120 0.000 0.000 6.000 0.000
C3 C2 #2 N1 #1 C8 2 2 40 63 0 1.269 0.002 0.000 3.700 0.000
C3 C2 #2 N1 #1 C1_ 2 2 40 1 0 169.936 0.113 0.000 3.700 0.000
C3 N4 #4 N5 #5 C6 2 39 65 64 0 178.775 0.002 0.000 4.000 0.000
C3 N4 #4 C8 #8 C7 2 39 63 64 0 -179.067 0.001 0.000 4.000 0.000
N4 C3 #3 C2 #2 H2 39 2 2 5 0 179.285 0.002 0.000 12.000 0.000
N4 N5 #5 C6 #6 C7 39 65 64 64 0 0.142 0.000 0.000 7.000 0.000
N4 N5 #5 C6 #6 H6 39 65 64 5 0 179.979 0.000 0.000 7.000 0.000
N4 C8 #8 N1 #1 C1_ 39 63 40 1 0 -170.501 0.098 0.000 3.600 0.000
N4 C8 #8 C7 #7 C6 39 63 64 64 0 -0.108 0.000 0.000 7.000 0.000
N4 C8 #8 C7 #7 C9 39 63 64 4 0 -179.324 0.001 0.000 7.000 0.000
N5 N4 #4 C3 #3 H3 65 39 2 5 1 0.460 0.000 0.000 6.000 0.000
N5 N4 #4 C8 #8 C7 65 39 63 64 0 0.212 0.000 0.000 4.000 0.000
N5 C6 #6 C7 #7 C8 65 64 64 63 0 -0.021 0.000 0.000 7.000 0.000
N5 C6 #6 C7 #7 C9 65 64 64 4 0 179.196 0.001 0.000 7.000 0.000
C6 N5 #5 N4 #4 C8 64 65 39 63 0 -0.214 0.000 0.000 4.000 0.000
C7 C8 #8 N1 #1 C1_ 64 63 40 1 0 9.046 0.089 0.000 3.600 0.000
C8 N1 #1 C2 #2 H2 63 40 2 5 0 -178.852 0.001 0.000 3.700 0.000
C8 N1 #1 C1_ #11 C2_ 63 40 1 1 0 80.080 0.063 0.000 0.000 0.250
C8 N1 #1 C1_ #11 O1_ 63 40 1 6 0 -161.309 0.055 0.000 0.000 0.250
C8 N1 #1 C1_ #11 H1_ 63 40 1 5 0 -43.546 0.044 0.000 0.000 0.250
C8 N4 #4 C3 #3 H3 63 39 2 5 1 179.473 0.001 0.000 6.000 0.000
C8 C7 #7 C6 #6 H6 63 64 64 5 0 -179.839 0.000 0.000 7.000 0.000
C9 C7 #7 C6 #6 H6 4 64 64 5 0 -0.623 0.001 0.000 7.000 0.000
C1_ N1 #1 C2 #2 H2 1 40 2 5 0 -10.185 0.116 0.000 3.700 0.000
C1_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -75.052 0.287 0.000 0.270 0.237
C1_ C2_ #12 C3_ #14 O3_ 1 1 1 6 0 79.643 1.410 -0.688 1.757 0.477
C1_ C2_ #12 C3_ #14 C4_ 1 1 1 1 5 -37.263 0.283 0.144 -0.547 1.126
C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -161.421 0.010 0.639 -0.630 0.264
C1_ O1_ #19 C4_ #16 C3_ 1 6 1 1 5 -9.802 -0.551 0.000 0.243 -0.596
C1_ O1_ #19 C4_ #16 C5_ 1 6 1 1 0 111.760 1.157 -0.681 0.755 0.755
C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -130.189 0.818 0.571 0.319 0.570
C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 -14.624 -0.497 0.000 0.243 -0.596
C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -178.395 0.001 0.000 0.270 0.237
C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -87.690 0.879 0.103 0.681 0.332
C2_ C3_ #14 C4_ #16 O1_ 1 1 1 6 5 30.291 0.027 0.000 0.000 0.054
C2_ C3_ #14 C4_ #16 H4_ 1 1 1 5 0 147.080 0.017 0.639 -0.630 0.264
O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 152.907 0.720 0.408 1.397 0.961
O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 36.707 -0.115 -0.654 1.072 0.279
O2_ C2_ #12 C3_ #14 O3_ 6 1 1 6 0 -42.550 1.180 0.408 1.397 0.961
O2_ C2_ #12 C3_ #14 C4_ 6 1 1 1 0 -159.456 0.320 -0.688 1.757 0.477
O2_ C2_ #12 C3_ #14 H3_ 6 1 1 5 0 76.386 0.657 -0.654 1.072 0.279
C3_ C2_ #12 C1_ #11 O1_ 1 1 1 6 5 32.877 0.023 0.000 0.000 0.054
C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -83.323 -0.178 0.639 -0.630 0.264
C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 39.043 0.172 0.000 0.270 0.237
C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 -179.895 0.000 -0.688 1.757 0.477
C3_ C4_ #16 C5_ #17 H51_ 1 1 1 5 0 61.438 -0.013 0.639 -0.630 0.264
C3_ C4_ #16 C5_ #17 H52_ 1 1 1 5 0 -60.478 0.000 0.639 -0.630 0.264
O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -162.837 0.131 -0.654 1.072 0.279
O3_ C3_ #14 C4_ #16 C5_ 6 1 1 1 0 157.742 0.371 -0.688 1.757 0.477
O3_ C3_ #14 C4_ #16 O1_ 6 1 1 6 0 -84.277 1.946 0.408 1.397 0.961
O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 32.512 -0.172 -0.654 1.072 0.279
C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 80.257 -0.171 0.639 -0.630 0.264
C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -67.264 0.238 0.000 0.270 0.237
C4_ C5_ #17 O5_ #18 H5_ 1 1 6 21 0 -44.123 0.170 0.000 0.270 0.237
C4_ O1_ #19 C1_ #11 H1_ 1 6 1 5 0 104.221 0.993 0.571 0.319 0.570
C5_ C4_ #16 C3_ #14 H3_ 1 1 1 5 0 35.590 0.460 0.639 -0.630 0.264
O5_ C5_ #17 C4_ #16 O1_ 6 1 1 6 0 62.302 1.397 0.408 1.397 0.961
O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 -53.517 0.180 -0.654 1.072 0.279
O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -84.263 0.800 -0.654 1.072 0.279
O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 153.572 0.292 -0.654 1.072 0.279
O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 -56.365 0.237 -0.654 1.072 0.279
O1_ C4_ #16 C5_ #17 H52_ 6 1 1 5 0 -178.281 0.001 -0.654 1.072 0.279
H2 C2 #2 C3 #3 H3 5 2 2 5 0 0.012 0.000 0.000 12.000 0.000
H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 159.537 -0.079 0.284 -1.386 0.314
H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 160.639 0.068 0.596 -0.276 0.346
H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 -43.901 -0.370 0.284 -1.386 0.314
H3_ C3_ #14 O3_ #15 H31 5 1 6 21 0 58.981 0.249 0.596 -0.276 0.346
H3_ C3_ #14 C4_ #16 H4_ 5 1 1 5 0 -89.640 -1.089 0.284 -1.386 0.314
H4_ C4_ #16 C5_ #17 H51_ 5 1 1 5 0 -172.184 -0.011 0.284 -1.386 0.314
H4_ C4_ #16 C5_ #17 H52_ 5 1 1 5 0 65.899 -0.947 0.284 -1.386 0.314
H51_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 77.433 0.167 0.596 -0.276 0.346
H52_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 -165.392 0.040 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 12.9648
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
87.459 8.987 38.706 -29.719 75.727 2.744
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 N1 #1 3.438 0.011 0.334 -0.323 27.912 3.890 0.072
N5 #5 C2 #2 3.532 0.040 0.373 -0.333 2.457 4.055 0.068
C6 #6 N1 #1 3.549 0.029 0.353 -0.323 -5.312 4.055 0.068
C6 #6 C2 #2 4.126 -0.067 0.083 -0.151 -0.552 4.193 0.068
C6 #6 C3 #3 3.486 0.189 0.639 -0.450 -1.769 4.193 0.068
C7 #7 C2 #2 3.593 0.081 0.452 -0.370 -0.065 4.193 0.068
C7 #7 C3 #3 3.442 0.249 0.738 -0.489 -0.245 4.193 0.068
C9 #9 N1 #1 3.389 0.146 0.569 -0.423 -21.555 4.032 0.068
C9 #9 C2 #2 4.632 -0.051 0.017 -0.068 -1.908 4.174 0.068
C9 #9 C3 #3 4.740 -0.046 0.013 -0.059 -6.752 4.174 0.068
C9 #9 N4 #4 3.600 0.011 0.320 -0.310 22.053 4.073 0.069
C9 #9 N5 #5 3.678 -0.033 0.216 -0.249 -25.407 4.032 0.068
N9 #10 N1 #1 4.275 -0.057 0.021 -0.078 23.658 3.890 0.072
N9 #10 C6 #6 3.633 -0.011 0.267 -0.278 -5.229 4.055 0.068
N9 #10 C8 #8 3.588 0.009 0.310 -0.302 2.578 4.055 0.068
C1_ #11 C3 #3 3.655 -0.013 0.258 -0.270 -7.897 4.075 0.067
C1_ #11 N4 #4 3.610 -0.033 0.223 -0.256 26.527 3.961 0.070
C1_ #11 C6 #6 4.563 -0.048 0.015 -0.063 6.486 4.075 0.067
C1_ #11 C7 #7 3.328 0.271 0.767 -0.496 0.909 4.075 0.067
C1_ #11 C9 #9 3.538 0.034 0.358 -0.324 32.325 4.053 0.067
C1_ #11 N9 #10 4.083 -0.065 0.041 -0.106 -29.055 3.914 0.070
C2_ #12 C2 #2 3.386 0.188 0.631 -0.443 -1.015 4.075 0.067
C2_ #12 C3 #3 4.369 -0.057 0.027 -0.084 -3.809 4.075 0.067
C2_ #12 N4 #4 4.294 -0.058 0.025 -0.082 12.856 3.961 0.070
C2_ #12 C7 #7 3.881 -0.060 0.123 -0.183 0.449 4.075 0.067
C2_ #12 C8 #8 3.243 0.432 1.018 -0.586 -1.432 4.075 0.067
C2_ #12 C9 #9 3.938 -0.065 0.096 -0.161 12.547 4.053 0.067
C2_ #12 N9 #10 4.348 -0.052 0.018 -0.070 -11.779 3.914 0.070
O2_ #13 N1 #1 3.227 0.067 0.440 -0.373 28.587 3.742 0.071
O2_ #13 C2 #2 4.330 -0.049 0.018 -0.067 2.577 3.936 0.063
O2_ #13 C7 #7 3.570 -0.025 0.212 -0.237 -1.185 3.936 0.063
O2_ #13 C8 #8 3.444 0.028 0.327 -0.299 4.369 3.936 0.063
O2_ #13 C9 #9 3.273 0.149 0.552 -0.403 -36.560 3.909 0.064
O2_ #13 N9 #10 3.481 -0.051 0.177 -0.228 35.629 3.742 0.071
C3_ #14 N1 #1 3.643 -0.051 0.173 -0.223 -10.446 3.914 0.070
C3_ #14 C2 #2 4.417 -0.055 0.023 -0.078 -1.041 4.075 0.067
C3_ #14 C8 #8 4.609 -0.046 0.013 -0.059 -1.349 4.075 0.067
O3_ #15 N1 #1 4.332 -0.044 0.010 -0.054 28.499 3.742 0.071
O3_ #15 C1_ #11 2.912 0.704 1.429 -0.725 -37.108 3.771 0.068
O3_ #15 O2_ #13 2.663 1.223 2.220 -0.997 42.454 3.558 0.076
C4_ #16 N1 #1 3.499 -0.008 0.282 -0.290 -10.867 3.914 0.070
C4_ #16 C2 #2 3.968 -0.065 0.093 -0.158 -1.157 4.075 0.067
C4_ #16 O2_ #13 3.642 -0.065 0.106 -0.171 -12.845 3.771 0.068
C5_ #17 N1 #1 4.056 -0.066 0.044 -0.111 -12.526 3.914 0.070
C5_ #17 C2 #2 4.018 -0.066 0.080 -0.146 -1.143 4.075 0.067
C5_ #17 C1_ #11 3.325 0.128 0.536 -0.407 13.412 3.938 0.068
C5_ #17 C2_ #12 3.160 0.383 0.949 -0.566 6.084 3.938 0.068
C5_ #17 O3_ #15 3.772 -0.068 0.068 -0.135 -12.406 3.771 0.068
O5_ #18 C2 #2 4.289 -0.051 0.021 -0.071 2.602 3.936 0.063
O5_ #18 C1_ #11 4.063 -0.057 0.026 -0.083 -35.634 3.771 0.068
O5_ #18 C2_ #12 4.330 -0.044 0.011 -0.055 -14.435 3.771 0.068
O5_ #18 C3_ #14 3.784 -0.068 0.065 -0.133 -12.370 3.771 0.068
O1_ #19 C2 #2 2.918 1.135 2.005 -0.870 2.350 3.936 0.063
O1_ #19 C3 #3 4.222 -0.054 0.025 -0.079 7.879 3.936 0.063
O1_ #19 C8 #8 3.665 -0.046 0.154 -0.200 2.538 3.936 0.063
O1_ #19 O2_ #13 3.643 -0.074 0.056 -0.131 25.678 3.558 0.076
O1_ #19 O3_ #15 3.068 0.072 0.472 -0.400 30.414 3.558 0.076
O1_ #19 O5_ #18 2.818 0.536 1.227 -0.692 33.063 3.558 0.076
H2 #20 N4 #4 3.254 -0.004 0.112 -0.116 6.790 3.633 0.028
H2 #20 C8 #8 3.252 0.029 0.163 -0.134 -0.765 3.793 0.025
H2 #20 C1_ #11 2.876 0.170 0.411 -0.241 8.288 3.599 0.028
H2 #20 C2_ #12 3.608 -0.028 0.027 -0.055 3.813 3.599 0.028
H2 #20 C4_ #16 3.579 -0.028 0.030 -0.058 3.843 3.599 0.028
H2 #20 C5_ #17 3.318 -0.018 0.078 -0.095 4.141 3.599 0.028
H2 #20 O5_ #18 3.370 -0.035 0.030 -0.065 -9.902 3.325 0.035
H2 #20 O1_ #19 2.694 0.166 0.443 -0.277 -10.164 3.325 0.035
H3 #21 N1 #1 3.304 -0.020 0.077 -0.097 -6.161 3.563 0.030
H3 #21 N5 #5 2.951 0.090 0.292 -0.202 -8.797 3.563 0.030
H3 #21 C8 #8 3.275 0.022 0.150 -0.128 -0.759 3.793 0.025
H3 #21 H2 #20 2.742 -0.014 0.059 -0.073 2.007 2.970 0.022
H6 #22 N4 #4 3.129 0.028 0.178 -0.150 7.059 3.633 0.028
H6 #22 C8 #8 3.243 0.032 0.168 -0.136 -0.767 3.793 0.025
H6 #22 C9 #9 2.975 0.182 0.412 -0.230 6.645 3.763 0.025
H6 #22 N9 #10 3.867 -0.024 0.010 -0.035 -7.084 3.563 0.030
H1_ #23 C2 #2 3.391 -0.003 0.099 -0.102 0.000 3.793 0.025
H1_ #23 C7 #7 3.161 0.065 0.225 -0.161 0.000 3.793 0.025
H1_ #23 C8 #8 2.706 0.704 1.140 -0.436 0.000 3.793 0.025
H1_ #23 C9 #9 2.999 0.159 0.377 -0.219 0.000 3.763 0.025
H1_ #23 N9 #10 3.336 -0.023 0.068 -0.091 0.000 3.563 0.030
H1_ #23 O2_ #13 2.641 0.236 0.550 -0.314 0.000 3.325 0.035
H1_ #23 C3_ #14 2.804 0.256 0.539 -0.283 0.000 3.599 0.028
H1_ #23 O3_ #15 2.791 0.077 0.298 -0.220 0.000 3.325 0.035
H1_ #23 C4_ #16 2.936 0.117 0.327 -0.211 0.000 3.599 0.028
H2_ #24 N1 #1 2.599 0.657 1.114 -0.457 0.000 3.563 0.030
H2_ #24 C2 #2 3.095 0.101 0.286 -0.184 0.000 3.793 0.025
H2_ #24 C3 #3 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025
H2_ #24 C8 #8 3.362 0.002 0.110 -0.108 0.000 3.793 0.025
H2_ #24 O3_ #15 3.329 -0.035 0.035 -0.070 0.000 3.325 0.035
H2_ #24 C4_ #16 2.774 0.299 0.602 -0.303 0.000 3.599 0.028
H2_ #24 C5_ #17 3.012 0.067 0.246 -0.179 0.000 3.599 0.028
H2_ #24 O1_ #19 2.860 0.037 0.225 -0.188 0.000 3.325 0.035
H2_ #24 H1_ #23 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H21 #25 C9 #9 3.357 -0.032 0.035 -0.066 20.977 3.384 0.032
H21 #25 C1_ #11 2.759 0.067 0.269 -0.202 23.019 3.276 0.033
H21 #25 C3_ #14 2.423 0.615 1.080 -0.465 11.278 3.276 0.033
H21 #25 O3_ #15 2.094 0.031 0.141 -0.110 -42.122 2.469 0.019
H21 #25 H1_ #23 2.568 -0.013 0.060 -0.073 0.000 2.792 0.021
H21 #25 H2_ #24 2.824 -0.021 0.018 -0.039 0.000 2.792 0.021
H3_ #26 C1_ #11 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028
H3_ #26 O2_ #13 2.875 0.030 0.212 -0.182 0.000 3.325 0.035
H3_ #26 C5_ #17 2.710 0.414 0.767 -0.352 0.000 3.599 0.028
H3_ #26 O1_ #19 3.341 -0.035 0.033 -0.068 0.000 3.325 0.035
H3_ #26 H2_ #24 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H3_ #26 H21 #25 2.937 -0.019 0.011 -0.030 0.000 2.792 0.021
H31 #27 C2_ #12 3.235 -0.033 0.039 -0.072 8.492 3.276 0.033
H31 #27 C4_ #16 2.659 0.151 0.408 -0.256 10.297 3.276 0.033
H31 #27 H3_ #26 2.286 0.081 0.236 -0.155 0.000 2.792 0.021
H4_ #28 C1_ #11 3.122 0.020 0.162 -0.142 0.000 3.599 0.028
H4_ #28 C2_ #12 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028
H4_ #28 O3_ #15 2.559 0.386 0.772 -0.386 0.000 3.325 0.035
H4_ #28 O5_ #18 2.627 0.257 0.583 -0.325 0.000 3.325 0.035
H4_ #28 H3_ #26 2.783 -0.017 0.049 -0.066 0.000 2.970 0.022
H4_ #28 H31 #27 2.417 0.017 0.125 -0.108 0.000 2.792 0.021
H51_ #29 N1 #1 3.613 -0.029 0.025 -0.054 0.000 3.563 0.030
H51_ #29 C2 #2 3.368 0.001 0.108 -0.107 0.000 3.793 0.025
H51_ #29 C1_ #11 3.215 -0.003 0.114 -0.117 0.000 3.599 0.028
H51_ #29 C2_ #12 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H51_ #29 C3_ #14 2.837 0.213 0.475 -0.263 0.000 3.599 0.028
H51_ #29 O1_ #19 2.647 0.227 0.537 -0.310 0.000 3.325 0.035
H51_ #29 H2 #20 2.692 -0.008 0.074 -0.082 0.000 2.970 0.022
H51_ #29 H2_ #24 2.444 0.075 0.228 -0.153 0.000 2.970 0.022
H51_ #29 H3_ #26 2.961 -0.022 0.022 -0.044 0.000 2.970 0.022
H51_ #29 H4_ #28 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022
H52_ #30 C2_ #12 3.716 -0.027 0.019 -0.046 0.000 3.599 0.028
H52_ #30 C3_ #14 2.819 0.236 0.509 -0.274 0.000 3.599 0.028
H52_ #30 O1_ #19 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H52_ #30 H3_ #26 2.568 0.018 0.129 -0.111 0.000 2.970 0.022
H52_ #30 H4_ #28 2.558 0.021 0.136 -0.114 0.000 2.970 0.022
H5_ #31 C4_ #16 2.432 0.588 1.043 -0.455 11.239 3.276 0.033
H5_ #31 O1_ #19 2.309 -0.015 0.044 -0.058 -31.535 2.469 0.019
H5_ #31 H2 #20 2.830 -0.021 0.018 -0.039 6.919 2.792 0.021
H5_ #31 H4_ #28 2.657 -0.019 0.039 -0.058 0.000 2.792 0.021
H5_ #31 H51_ #29 2.375 0.032 0.153 -0.121 0.000 2.792 0.021
H5_ #31 H52_ #30 2.831 -0.021 0.018 -0.039 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-FORMYL-L-METHIONYL-L-VALINE PEPSEQ A=2 MET*-VAL 981051406
New Structure Name/Conformational Index: BUYXEY10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN C1 #2 C=ON N1 #3 NC=O C2 #4 CR
C3 #5 C=ON O2 #6 O=CN C4 #7 CR C5 #8 CR
S1 #9 S C6 #10 CR N2 #11 NC=O C7 #12 CR
C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 COO
O3 #17 OC=O O4 #18 O=CO H1 #19 HC H2 #20 HC
H3 #21 HC H4 #22 HOCO H5 #23 HC H6 #24 HC
H7 #25 HNCO H8 #26 HC H9 #27 HC H10 #28 HNCO
H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC
H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC
H19 #37 HC H20 #38 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 C1 #2 3 N1 #3 10 C2 #4 1
C3 #5 3 O2 #6 7 C4 #7 1 C5 #8 1
S1 #9 15 C6 #10 1 N2 #11 10 C7 #12 1
C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 3
O3 #17 6 O4 #18 7 H1 #19 5 H2 #20 5
H3 #21 5 H4 #22 24 H5 #23 5 H6 #24 5
H7 #25 28 H8 #26 5 H9 #27 5 H10 #28 28
H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5
H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5
H19 #37 5 H20 #38 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000
C3 #5 0.000 O2 #6 0.000 C4 #7 0.000 C5 #8 0.000
S1 #9 0.000 C6 #10 0.000 N2 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
O3 #17 0.000 O4 #18 0.000 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 C1 #2 0.570 N1 #3 -0.730 C2 #4 0.361
C3 #5 0.569 O2 #6 -0.570 C4 #7 0.000 C5 #8 0.230
S1 #9 -0.460 C6 #10 0.230 N2 #11 -0.730 C7 #12 0.361
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.659
O3 #17 -0.650 O4 #18 -0.570 H1 #19 0.000 H2 #20 0.000
H3 #21 0.060 H4 #22 0.500 H5 #23 0.000 H6 #24 0.000
H7 #25 0.370 H8 #26 0.000 H9 #27 0.000 H10 #28 0.370
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.24765
Bond Stretching 2.92901
Angle Bending 5.12320
Out-of-Plane Bending -0.95509
Stretch-Bend 0.52013
Bond Torsion
Rotatable Bonds 5.56819
Ring Bonds 0.00000
Total Torsion 5.56819
Nonbonded
vdW Repulsion 53.02102
vdW Attraction -34.68489
Net vdW 18.33614
Electrostatic -33.76923
RMS gradient = 2.55E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 7 3 0 1.222 1.222 0.000 0.000 12.950
C1 #2 N1 #3 3 10 0 1.366 1.369 -0.003 0.004 5.829
C1 #2 H3 #21 3 5 0 1.103 1.101 0.002 0.001 4.650
N1 #3 C2 #4 10 1 0 1.457 1.436 0.021 0.144 4.664
N1 #3 H7 #25 10 28 0 1.017 1.015 0.002 0.002 6.663
C2 #4 C3 #5 1 3 0 1.542 1.492 0.050 0.680 4.190
C2 #4 C4 #7 1 1 0 1.535 1.508 0.027 0.213 4.258
C2 #4 H8 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #5 O2 #6 3 7 0 1.230 1.222 0.008 0.063 12.950
C3 #5 N2 #11 3 10 0 1.379 1.369 0.010 0.043 5.829
C4 #7 C5 #8 1 1 0 1.527 1.508 0.019 0.109 4.258
C4 #7 H1 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #7 H11 #29 1 5 0 1.098 1.093 0.005 0.010 4.766
C5 #8 S1 #9 1 15 0 1.827 1.805 0.022 0.093 2.893
C5 #8 H12 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #8 H15 #33 1 5 0 1.095 1.093 0.002 0.001 4.766
S1 #9 C6 #10 15 1 0 1.810 1.805 0.005 0.005 2.893
C6 #10 H13 #31 1 5 0 1.092 1.093 -0.001 0.000 4.766
C6 #10 H17 #35 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #10 H18 #36 1 5 0 1.093 1.093 0.000 0.000 4.766
N2 #11 C7 #12 10 1 0 1.469 1.436 0.033 0.341 4.664
N2 #11 H10 #28 10 28 0 1.014 1.015 -0.001 0.000 6.663
C7 #12 C8 #13 1 1 0 1.543 1.508 0.035 0.353 4.258
C7 #12 C11 #16 1 3 0 1.531 1.492 0.039 0.433 4.190
C7 #12 H9 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #13 C9 #14 1 1 0 1.534 1.508 0.026 0.196 4.258
C8 #13 C10 #15 1 1 0 1.532 1.508 0.024 0.174 4.258
C8 #13 H2 #20 1 5 0 1.098 1.093 0.005 0.009 4.766
C9 #14 H5 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #14 H6 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #14 H16 #34 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #15 H14 #32 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #15 H19 #37 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #15 H20 #38 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #16 O3 #17 3 6 0 1.347 1.355 -0.008 0.031 5.801
C11 #16 O4 #18 3 7 0 1.224 1.222 0.002 0.002 12.950
O3 #17 H4 #22 6 24 0 0.980 0.981 -0.001 0.000 7.403
TOTAL BOND STRAIN ENERGY = 2.9290
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 125.039 127.152 -2.113 0.090 0.907
O1 C1 #2 H3 7 3 5 0 122.788 123.439 -0.651 0.006 0.670
N1 C1 #2 H3 10 3 5 0 112.171 111.761 0.410 0.003 0.874
C1 N1 #3 C2 3 10 1 0 122.460 119.600 2.860 0.144 0.821
C1 N1 #3 H7 3 10 28 0 119.345 120.277 -0.932 0.011 0.575
C2 N1 #3 H7 1 10 28 0 116.934 120.066 -3.132 0.121 0.552
N1 C2 #4 C3 10 1 3 0 107.166 102.655 4.511 0.274 0.634
N1 C2 #4 C4 10 1 1 0 112.163 109.960 2.203 0.110 1.050
N1 C2 #4 H8 10 1 5 0 109.178 107.646 1.532 0.038 0.740
C3 C2 #4 C4 3 1 1 0 109.619 107.517 2.102 0.074 0.777
C3 C2 #4 H8 3 1 5 0 108.097 108.385 -0.288 0.001 0.650
C4 C2 #4 H8 1 1 5 0 110.481 110.549 -0.068 0.000 0.636
C2 C3 #5 O2 1 3 7 0 122.203 124.410 -2.207 0.102 0.938
C2 C3 #5 N2 1 3 10 0 114.727 112.735 1.992 0.084 0.984
O2 C3 #5 N2 7 3 10 0 123.054 127.152 -4.098 0.343 0.907
C2 C4 #7 C5 1 1 1 0 112.404 109.608 2.796 0.143 0.851
C2 C4 #7 H1 1 1 5 0 108.904 110.549 -1.645 0.038 0.636
C2 C4 #7 H11 1 1 5 0 109.381 110.549 -1.168 0.019 0.636
C5 C4 #7 H1 1 1 5 0 109.726 110.549 -0.823 0.009 0.636
C5 C4 #7 H11 1 1 5 0 109.808 110.549 -0.741 0.008 0.636
H1 C4 #7 H11 5 1 5 0 106.436 108.836 -2.400 0.066 0.516
C4 C5 #8 S1 1 1 15 0 111.589 107.397 4.192 0.278 0.743
C4 C5 #8 H12 1 1 5 0 110.224 110.549 -0.325 0.001 0.636
C4 C5 #8 H15 1 1 5 0 111.455 110.549 0.906 0.011 0.636
S1 C5 #8 H12 15 1 5 0 106.506 109.609 -3.103 0.124 0.576
S1 C5 #8 H15 15 1 5 0 109.285 109.609 -0.324 0.001 0.576
H12 C5 #8 H15 5 1 5 0 107.583 108.836 -1.253 0.018 0.516
C5 S1 #9 C6 1 15 1 0 99.717 97.335 2.382 0.202 1.654
S1 C6 #10 H13 15 1 5 0 110.895 109.609 1.286 0.021 0.576
S1 C6 #10 H17 15 1 5 0 108.967 109.609 -0.642 0.005 0.576
S1 C6 #10 H18 15 1 5 0 110.518 109.609 0.909 0.010 0.576
H13 C6 #10 H17 5 1 5 0 108.185 108.836 -0.651 0.005 0.516
H13 C6 #10 H18 5 1 5 0 109.827 108.836 0.991 0.011 0.516
H17 C6 #10 H18 5 1 5 0 108.377 108.836 -0.459 0.002 0.516
C3 N2 #11 C7 3 10 1 0 120.819 119.600 1.219 0.027 0.821
C3 N2 #11 H10 3 10 28 0 117.280 120.277 -2.997 0.116 0.575
C7 N2 #11 H10 1 10 28 0 115.619 120.066 -4.447 0.247 0.552
N2 C7 #12 C8 10 1 1 0 110.897 109.960 0.937 0.020 1.050
N2 C7 #12 C11 10 1 3 0 105.394 102.655 2.739 0.102 0.634
N2 C7 #12 H9 10 1 5 0 109.032 107.646 1.386 0.031 0.740
C8 C7 #12 C11 1 1 3 0 111.266 107.517 3.749 0.233 0.777
C8 C7 #12 H9 1 1 5 0 111.152 110.549 0.603 0.005 0.636
C11 C7 #12 H9 3 1 5 0 108.910 108.385 0.525 0.004 0.650
C7 C8 #13 C9 1 1 1 0 111.085 109.608 1.477 0.040 0.851
C7 C8 #13 C10 1 1 1 0 111.926 109.608 2.318 0.099 0.851
C7 C8 #13 H2 1 1 5 0 109.237 110.549 -1.312 0.024 0.636
C9 C8 #13 C10 1 1 1 0 108.880 109.608 -0.728 0.010 0.851
C9 C8 #13 H2 1 1 5 0 107.807 110.549 -2.742 0.107 0.636
C10 C8 #13 H2 1 1 5 0 107.767 110.549 -2.782 0.110 0.636
C8 C9 #14 H5 1 1 5 0 110.795 110.549 0.246 0.001 0.636
C8 C9 #14 H6 1 1 5 0 111.419 110.549 0.870 0.010 0.636
C8 C9 #14 H16 1 1 5 0 111.163 110.549 0.614 0.005 0.636
H5 C9 #14 H6 5 1 5 0 107.207 108.836 -1.629 0.030 0.516
H5 C9 #14 H16 5 1 5 0 107.970 108.836 -0.866 0.009 0.516
H6 C9 #14 H16 5 1 5 0 108.120 108.836 -0.716 0.006 0.516
C8 C10 #15 H14 1 1 5 0 111.380 110.549 0.831 0.010 0.636
C8 C10 #15 H19 1 1 5 0 110.806 110.549 0.257 0.001 0.636
C8 C10 #15 H20 1 1 5 0 111.239 110.549 0.690 0.007 0.636
H14 C10 #15 H19 5 1 5 0 107.019 108.836 -1.817 0.038 0.516
H14 C10 #15 H20 5 1 5 0 108.273 108.836 -0.563 0.004 0.516
H19 C10 #15 H20 5 1 5 0 107.952 108.836 -0.884 0.009 0.516
C7 C11 #16 O3 1 3 6 0 113.599 109.716 3.883 0.335 1.043
C7 C11 #16 O4 1 3 7 0 125.715 124.410 1.305 0.035 0.938
O3 C11 #16 O4 6 3 7 0 120.679 124.425 -3.746 0.365 1.155
C11 O3 #17 H4 3 6 24 0 104.686 111.948 -7.262 0.708 0.583
TOTAL ANGLE STRAIN ENERGY = 5.1232
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 125.039 -2.113 0.000 -0.001 0.771
N1 C1 #2 O1 10 3 7 0 125.039 -2.113 -0.003 0.005 0.353
O1 C1 #2 H3 7 3 5 0 122.788 -0.651 0.000 0.000 0.805
H3 C1 #2 O1 5 3 7 0 122.788 -0.651 0.002 0.000 0.032
N1 C1 #2 H3 10 3 5 0 112.171 0.410 -0.003 -0.002 0.619
H3 C1 #2 N1 5 3 10 0 112.171 0.410 0.002 0.000 0.169
C1 N1 #3 C2 3 10 1 0 122.460 2.860 -0.003 -0.007 0.340
C2 N1 #3 C1 1 10 3 0 122.460 2.860 0.021 -0.003 -0.021
C1 N1 #3 H7 3 10 28 0 119.345 -0.932 -0.003 0.001 0.137
H7 N1 #3 C1 28 10 3 0 119.345 -0.932 0.002 0.000 0.066
C2 N1 #3 H7 1 10 28 0 116.934 -3.132 0.021 -0.026 0.155
H7 N1 #3 C2 28 10 1 0 116.934 -3.132 0.002 0.001 -0.051
N1 C2 #4 C3 10 1 3 0 107.166 4.511 0.021 0.047 0.195
C3 C2 #4 N1 3 1 10 0 107.166 4.511 0.050 0.021 0.038
N1 C2 #4 C4 10 1 1 0 112.163 2.203 0.021 0.040 0.338
C4 C2 #4 N1 1 1 10 0 112.163 2.203 0.027 0.028 0.187
N1 C2 #4 H8 10 1 5 0 109.178 1.532 0.021 0.021 0.261
H8 C2 #4 N1 5 1 10 0 109.178 1.532 0.004 0.001 0.043
C3 C2 #4 C4 3 1 1 0 109.619 2.102 0.050 0.024 0.092
C4 C2 #4 C3 1 1 3 0 109.619 2.102 0.027 0.030 0.211
C3 C2 #4 H8 3 1 5 0 108.097 -0.288 0.050 -0.006 0.157
H8 C2 #4 C3 5 1 3 0 108.097 -0.288 0.004 0.000 0.115
C4 C2 #4 H8 1 1 5 0 110.481 -0.068 0.027 -0.001 0.227
H8 C2 #4 C4 5 1 1 0 110.481 -0.068 0.004 0.000 0.070
C2 C3 #5 O2 1 3 7 0 122.203 -2.207 0.050 -0.043 0.154
O2 C3 #5 C2 7 3 1 0 122.203 -2.207 0.008 -0.039 0.856
C2 C3 #5 N2 1 3 10 0 114.727 1.992 0.050 0.056 0.223
N2 C3 #5 C2 10 3 1 0 114.727 1.992 0.010 0.037 0.732
O2 C3 #5 N2 7 3 10 0 123.054 -4.098 0.008 -0.066 0.771
N2 C3 #5 O2 10 3 7 0 123.054 -4.098 0.010 -0.037 0.353
C2 C4 #7 C5 1 1 1 0 112.404 2.796 0.027 0.039 0.206
C5 C4 #7 C2 1 1 1 0 112.404 2.796 0.019 0.028 0.206
C2 C4 #7 H1 1 1 5 0 108.904 -1.645 0.027 -0.025 0.227
H1 C4 #7 C2 5 1 1 0 108.904 -1.645 0.003 -0.001 0.070
C2 C4 #7 H11 1 1 5 0 109.381 -1.168 0.027 -0.018 0.227
H11 C4 #7 C2 5 1 1 0 109.381 -1.168 0.005 -0.001 0.070
C5 C4 #7 H1 1 1 5 0 109.726 -0.823 0.019 -0.009 0.227
H1 C4 #7 C5 5 1 1 0 109.726 -0.823 0.003 0.000 0.070
C5 C4 #7 H11 1 1 5 0 109.808 -0.741 0.019 -0.008 0.227
H11 C4 #7 C5 5 1 1 0 109.808 -0.741 0.005 -0.001 0.070
H1 C4 #7 H11 5 1 5 0 106.436 -2.400 0.003 -0.002 0.115
H11 C4 #7 H1 5 1 5 0 106.436 -2.400 0.005 -0.004 0.115
C4 C5 #8 S1 1 1 15 0 111.589 4.192 0.019 0.028 0.139
S1 C5 #8 C4 15 1 1 0 111.589 4.192 0.022 0.049 0.217
C4 C5 #8 H12 1 1 5 0 110.224 -0.325 0.019 -0.004 0.227
H12 C5 #8 C4 5 1 1 0 110.224 -0.325 0.001 0.000 0.070
C4 C5 #8 H15 1 1 5 0 111.455 0.906 0.019 0.010 0.227
H15 C5 #8 C4 5 1 1 0 111.455 0.906 0.002 0.000 0.070
S1 C5 #8 H12 15 1 5 0 106.506 -3.103 0.022 -0.043 0.255
H12 C5 #8 S1 5 1 15 0 106.506 -3.103 0.001 0.000 0.018
S1 C5 #8 H15 15 1 5 0 109.285 -0.324 0.022 -0.004 0.255
H15 C5 #8 S1 5 1 15 0 109.285 -0.324 0.002 0.000 0.018
H12 C5 #8 H15 5 1 5 0 107.583 -1.253 0.001 0.000 0.115
H15 C5 #8 H12 5 1 5 0 107.583 -1.253 0.002 -0.001 0.115
C5 S1 #9 C6 1 15 1 0 99.717 2.382 0.022 0.016 0.125
C6 S1 #9 C5 1 15 1 0 99.717 2.382 0.005 0.004 0.125
S1 C6 #10 H13 15 1 5 0 110.895 1.286 0.005 0.004 0.255
H13 C6 #10 S1 5 1 15 0 110.895 1.286 -0.001 0.000 0.018
S1 C6 #10 H17 15 1 5 0 108.967 -0.642 0.005 -0.002 0.255
H17 C6 #10 S1 5 1 15 0 108.967 -0.642 0.000 0.000 0.018
S1 C6 #10 H18 15 1 5 0 110.518 0.909 0.005 0.003 0.255
H18 C6 #10 S1 5 1 15 0 110.518 0.909 0.000 0.000 0.018
H13 C6 #10 H17 5 1 5 0 108.185 -0.651 -0.001 0.000 0.115
H17 C6 #10 H13 5 1 5 0 108.185 -0.651 0.000 0.000 0.115
H13 C6 #10 H18 5 1 5 0 109.827 0.991 -0.001 0.000 0.115
H18 C6 #10 H13 5 1 5 0 109.827 0.991 0.000 0.000 0.115
H17 C6 #10 H18 5 1 5 0 108.377 -0.459 0.000 0.000 0.115
H18 C6 #10 H17 5 1 5 0 108.377 -0.459 0.000 0.000 0.115
C3 N2 #11 C7 3 10 1 0 120.819 1.219 0.010 0.011 0.340
C7 N2 #11 C3 1 10 3 0 120.819 1.219 0.033 -0.002 -0.021
C3 N2 #11 H10 3 10 28 0 117.280 -2.997 0.010 -0.011 0.137
H10 N2 #11 C3 28 10 3 0 117.280 -2.997 -0.001 0.001 0.066
C7 N2 #11 H10 1 10 28 0 115.619 -4.447 0.033 -0.057 0.155
H10 N2 #11 C7 28 10 1 0 115.619 -4.447 -0.001 -0.001 -0.051
N2 C7 #12 C8 10 1 1 0 110.897 0.937 0.033 0.026 0.338
C8 C7 #12 N2 1 1 10 0 110.897 0.937 0.035 0.015 0.187
N2 C7 #12 C11 10 1 3 0 105.394 2.739 0.033 0.044 0.195
C11 C7 #12 N2 3 1 10 0 105.394 2.739 0.039 0.010 0.038
N2 C7 #12 H9 10 1 5 0 109.032 1.386 0.033 0.030 0.261
H9 C7 #12 N2 5 1 10 0 109.032 1.386 0.003 0.000 0.043
C8 C7 #12 C11 1 1 3 0 111.266 3.749 0.035 0.070 0.211
C11 C7 #12 C8 3 1 1 0 111.266 3.749 0.039 0.034 0.092
C8 C7 #12 H9 1 1 5 0 111.152 0.603 0.035 0.012 0.227
H9 C7 #12 C8 5 1 1 0 111.152 0.603 0.003 0.000 0.070
C11 C7 #12 H9 3 1 5 0 108.910 0.525 0.039 0.008 0.157
H9 C7 #12 C11 5 1 3 0 108.910 0.525 0.003 0.000 0.115
C7 C8 #13 C9 1 1 1 0 111.085 1.477 0.035 0.027 0.206
C9 C8 #13 C7 1 1 1 0 111.085 1.477 0.026 0.020 0.206
C7 C8 #13 C10 1 1 1 0 111.926 2.318 0.035 0.042 0.206
C10 C8 #13 C7 1 1 1 0 111.926 2.318 0.024 0.029 0.206
C7 C8 #13 H2 1 1 5 0 109.237 -1.312 0.035 -0.026 0.227
H2 C8 #13 C7 5 1 1 0 109.237 -1.312 0.005 -0.001 0.070
C9 C8 #13 C10 1 1 1 0 108.880 -0.728 0.026 -0.010 0.206
C10 C8 #13 C9 1 1 1 0 108.880 -0.728 0.024 -0.009 0.206
C9 C8 #13 H2 1 1 5 0 107.807 -2.742 0.026 -0.041 0.227
H2 C8 #13 C9 5 1 1 0 107.807 -2.742 0.005 -0.003 0.070
C10 C8 #13 H2 1 1 5 0 107.767 -2.782 0.024 -0.039 0.227
H2 C8 #13 C10 5 1 1 0 107.767 -2.782 0.005 -0.003 0.070
C8 C9 #14 H5 1 1 5 0 110.795 0.246 0.026 0.004 0.227
H5 C9 #14 C8 5 1 1 0 110.795 0.246 0.002 0.000 0.070
C8 C9 #14 H6 1 1 5 0 111.419 0.870 0.026 0.013 0.227
H6 C9 #14 C8 5 1 1 0 111.419 0.870 0.002 0.000 0.070
C8 C9 #14 H16 1 1 5 0 111.163 0.614 0.026 0.009 0.227
H16 C9 #14 C8 5 1 1 0 111.163 0.614 0.002 0.000 0.070
H5 C9 #14 H6 5 1 5 0 107.207 -1.629 0.002 -0.001 0.115
H6 C9 #14 H5 5 1 5 0 107.207 -1.629 0.002 -0.001 0.115
H5 C9 #14 H16 5 1 5 0 107.970 -0.866 0.002 -0.001 0.115
H16 C9 #14 H5 5 1 5 0 107.970 -0.866 0.002 -0.001 0.115
H6 C9 #14 H16 5 1 5 0 108.120 -0.716 0.002 0.000 0.115
H16 C9 #14 H6 5 1 5 0 108.120 -0.716 0.002 -0.001 0.115
C8 C10 #15 H14 1 1 5 0 111.380 0.831 0.024 0.012 0.227
H14 C10 #15 C8 5 1 1 0 111.380 0.831 0.001 0.000 0.070
C8 C10 #15 H19 1 1 5 0 110.806 0.257 0.024 0.004 0.227
H19 C10 #15 C8 5 1 1 0 110.806 0.257 0.003 0.000 0.070
C8 C10 #15 H20 1 1 5 0 111.239 0.690 0.024 0.010 0.227
H20 C10 #15 C8 5 1 1 0 111.239 0.690 0.002 0.000 0.070
H14 C10 #15 H19 5 1 5 0 107.019 -1.817 0.001 -0.001 0.115
H19 C10 #15 H14 5 1 5 0 107.019 -1.817 0.003 -0.001 0.115
H14 C10 #15 H20 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H20 C10 #15 H14 5 1 5 0 108.273 -0.563 0.002 0.000 0.115
H19 C10 #15 H20 5 1 5 0 107.952 -0.884 0.003 -0.001 0.115
H20 C10 #15 H19 5 1 5 0 107.952 -0.884 0.002 -0.001 0.115
C7 C11 #16 O3 1 3 6 0 113.599 3.883 0.039 0.130 0.338
O3 C11 #16 C7 6 3 1 0 113.599 3.883 -0.008 -0.061 0.732
C7 C11 #16 O4 1 3 7 0 125.715 1.305 0.039 0.020 0.154
O4 C11 #16 C7 7 3 1 0 125.715 1.305 0.002 0.005 0.856
O3 C11 #16 O4 6 3 7 0 120.679 -3.746 -0.008 0.040 0.494
O4 C11 #16 O3 7 3 6 0 120.679 -3.746 0.002 -0.009 0.578
C11 O3 #17 H4 3 6 24 0 104.686 -7.262 -0.008 0.033 0.215
H4 O3 #17 C11 24 6 3 0 104.686 -7.262 -0.001 0.001 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5201
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 H3 #21 7 3 10 5 -0.484 0.001 0.102
O1 C1 H3 N1 #3 7 3 5 10 0.471 0.000 0.102
N1 C1 H3 O1 #1 10 3 5 7 -0.428 0.000 0.102
C1 N1 C2 H7 #25 3 10 1 28 11.509 -0.058 -0.020
C1 N1 H7 C2 #4 3 10 28 1 -11.135 -0.054 -0.020
C2 N1 H7 C1 #2 1 10 28 3 10.884 -0.052 -0.020
C2 C3 O2 N2 #11 1 3 7 10 1.262 0.005 0.129
C2 C3 N2 O2 #6 1 3 10 7 -1.176 0.004 0.129
O2 C3 N2 C2 #4 7 3 10 1 1.274 0.005 0.129
C3 N2 C7 H10 #28 3 10 1 28 25.573 -0.287 -0.020
C3 N2 H10 C7 #12 3 10 28 1 -24.651 -0.266 -0.020
C7 N2 H10 C3 #5 1 10 28 3 24.275 -0.258 -0.020
C7 C11 O3 O4 #18 1 3 6 7 -0.779 0.002 0.141
C7 C11 O4 O3 #17 1 3 7 6 0.879 0.002 0.141
O3 C11 O4 C7 #12 6 3 7 1 -0.830 0.002 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9551
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 N1 #3 C2 7 3 10 1 0 -5.344 -0.408 -0.319 6.294 -0.147
O1 C1 #2 N1 #3 H7 7 3 10 28 0 -172.112 0.081 1.435 4.975 -0.454
C1 N1 #3 C2 #4 C3 3 10 1 3 0 -139.739 0.440 3.100 -2.529 1.494
C1 N1 #3 C2 #4 C4 3 10 1 1 0 99.910 0.957 -1.027 0.694 0.948
C1 N1 #3 C2 #4 H8 3 10 1 5 0 -22.889 -1.796 -2.099 1.363 0.021
N1 C2 #4 C3 #5 O2 10 1 3 7 0 -20.908 2.244 0.338 2.772 2.145
N1 C2 #4 C3 #5 N2 10 1 3 10 0 160.482 0.445 0.548 0.000 1.795
N1 C2 #4 C4 #7 C5 10 1 1 1 0 -68.169 0.014 0.000 0.000 0.300
N1 C2 #4 C4 #7 H1 10 1 1 5 0 170.023 0.028 0.000 0.000 0.427
N1 C2 #4 C4 #7 H11 10 1 1 5 0 54.078 0.010 0.000 0.000 0.427
C2 N1 #3 C1 #2 H3 1 10 3 5 0 175.179 0.072 -0.183 6.314 1.753
C2 C3 #5 N2 #11 C7 1 3 10 1 0 168.767 0.283 0.647 6.159 0.507
C2 C3 #5 N2 #11 H10 1 3 10 28 0 17.823 1.327 -0.294 5.805 1.342
C2 C4 #7 C5 #8 S1 1 1 1 15 0 -178.187 0.001 -0.714 0.698 0.000
C2 C4 #7 C5 #8 H12 1 1 1 5 0 63.687 -0.043 0.639 -0.630 0.264
C2 C4 #7 C5 #8 H15 1 1 1 5 0 -55.698 0.073 0.639 -0.630 0.264
C3 C2 #4 N1 #3 H7 3 1 10 28 0 27.329 0.363 0.079 0.280 0.402
C3 C2 #4 C4 #7 C5 3 1 1 1 0 172.914 0.003 0.066 -0.156 0.143
C3 C2 #4 C4 #7 H1 3 1 1 5 0 51.106 -0.173 -0.256 0.058 0.000
C3 C2 #4 C4 #7 H11 3 1 1 5 0 -64.839 -0.135 -0.256 0.058 0.000
C3 N2 #11 C7 #12 C8 3 10 1 1 0 149.611 0.591 -1.027 0.694 0.948
C3 N2 #11 C7 #12 C11 3 10 1 3 0 -89.871 -0.234 3.100 -2.529 1.494
C3 N2 #11 C7 #12 H9 3 10 1 5 0 26.909 -1.694 -2.099 1.363 0.021
O2 C3 #5 C2 #4 C4 7 3 1 1 0 101.049 0.719 0.825 0.139 0.325
O2 C3 #5 C2 #4 H8 7 3 1 5 0 -138.467 -0.294 0.659 -1.407 0.308
O2 C3 #5 N2 #11 C7 7 3 10 1 0 -9.831 -0.271 -0.319 6.294 -0.147
O2 C3 #5 N2 #11 H10 7 3 10 28 0 -160.774 0.474 1.435 4.975 -0.454
C4 C2 #4 N1 #3 H7 1 1 10 28 0 -93.022 0.071 0.552 -0.380 0.326
C4 C2 #4 C3 #5 N2 1 1 3 10 0 -77.561 0.770 -0.927 1.112 1.388
C4 C5 #8 S1 #9 C6 1 1 15 1 0 76.215 -0.420 -1.047 0.170 0.398
C5 C4 #7 C2 #4 H8 1 1 1 5 0 53.890 0.103 0.639 -0.630 0.264
C5 S1 #9 C6 #10 H13 1 15 1 5 0 -66.650 0.617 1.143 -0.231 0.447
C5 S1 #9 C6 #10 H17 1 15 1 5 0 174.375 0.010 1.143 -0.231 0.447
C5 S1 #9 C6 #10 H18 1 15 1 5 0 55.391 0.746 1.143 -0.231 0.447
S1 C5 #8 C4 #7 H1 15 1 1 5 0 -56.848 0.434 1.142 -0.644 0.367
S1 C5 #8 C4 #7 H11 15 1 1 5 0 59.808 0.377 1.142 -0.644 0.367
C6 S1 #9 C5 #8 H12 1 15 1 5 0 -163.453 0.084 1.143 -0.231 0.447
C6 S1 #9 C5 #8 H15 1 15 1 5 0 -47.510 0.878 1.143 -0.231 0.447
N2 C3 #5 C2 #4 H8 10 3 1 5 0 42.922 -0.019 -0.412 0.693 0.087
N2 C7 #12 C8 #13 C9 10 1 1 1 0 -58.598 0.000 0.000 0.000 0.300
N2 C7 #12 C8 #13 C10 10 1 1 1 0 179.461 0.000 0.000 0.000 0.300
N2 C7 #12 C8 #13 H2 10 1 1 5 0 60.197 0.000 0.000 0.000 0.427
N2 C7 #12 C11 #16 O3 10 1 3 6 0 146.346 0.301 0.000 0.400 0.300
N2 C7 #12 C11 #16 O4 10 1 3 7 0 -34.613 2.018 0.338 2.772 2.145
C7 C8 #13 C9 #14 H5 1 1 1 5 0 -178.736 0.000 0.639 -0.630 0.264
C7 C8 #13 C9 #14 H6 1 1 1 5 0 61.996 -0.021 0.639 -0.630 0.264
C7 C8 #13 C9 #14 H16 1 1 1 5 0 -58.676 0.026 0.639 -0.630 0.264
C7 C8 #13 C10 #15 H14 1 1 1 5 0 -64.622 -0.054 0.639 -0.630 0.264
C7 C8 #13 C10 #15 H19 1 1 1 5 0 176.365 0.000 0.639 -0.630 0.264
C7 C8 #13 C10 #15 H20 1 1 1 5 0 56.270 0.064 0.639 -0.630 0.264
C7 C11 #16 O3 #17 H4 1 3 6 24 0 -178.164 0.004 -1.166 5.078 -0.545
C8 C7 #12 N2 #11 H10 1 1 10 28 0 -58.991 0.139 0.552 -0.380 0.326
C8 C7 #12 C11 #16 O3 1 1 3 6 0 -93.379 -0.268 -0.117 -0.333 0.202
C8 C7 #12 C11 #16 O4 1 1 3 7 0 85.662 0.708 0.825 0.139 0.325
C9 C8 #13 C7 #12 C11 1 1 1 3 0 -175.567 0.001 0.066 -0.156 0.143
C9 C8 #13 C7 #12 H9 1 1 1 5 0 62.867 -0.032 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H14 1 1 1 5 0 172.182 0.002 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H19 1 1 1 5 0 53.169 0.116 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H20 1 1 1 5 0 -66.926 -0.080 0.639 -0.630 0.264
C10 C8 #13 C7 #12 C11 1 1 1 3 0 62.493 -0.074 0.066 -0.156 0.143
C10 C8 #13 C7 #12 H9 1 1 1 5 0 -59.073 0.020 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H5 1 1 1 5 0 -55.039 0.084 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H6 1 1 1 5 0 -174.307 0.001 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H16 1 1 1 5 0 65.022 -0.059 0.639 -0.630 0.264
C11 C7 #12 N2 #11 H10 3 1 10 28 0 61.527 0.275 0.079 0.280 0.402
C11 C7 #12 C8 #13 H2 3 1 1 5 0 -56.772 -0.158 -0.256 0.058 0.000
O3 C11 #16 C7 #12 H9 6 3 1 5 0 29.484 0.018 0.000 -0.624 0.330
O4 C11 #16 C7 #12 H9 7 3 1 5 0 -151.476 -0.139 0.659 -1.407 0.308
O4 C11 #16 O3 #17 H4 7 3 6 24 0 2.742 1.617 1.662 6.152 -0.058
H1 C4 #7 C2 #4 H8 5 1 1 5 0 -67.917 -0.981 0.284 -1.386 0.314
H1 C4 #7 C5 #8 H12 5 1 1 5 0 -174.973 -0.005 0.284 -1.386 0.314
H1 C4 #7 C5 #8 H15 5 1 1 5 0 65.641 -0.943 0.284 -1.386 0.314
H2 C8 #13 C7 #12 H9 5 1 1 5 0 -178.338 -0.001 0.284 -1.386 0.314
H2 C8 #13 C9 #14 H5 5 1 1 5 0 61.612 -0.863 0.284 -1.386 0.314
H2 C8 #13 C9 #14 H6 5 1 1 5 0 -57.656 -0.770 0.284 -1.386 0.314
H2 C8 #13 C9 #14 H16 5 1 1 5 0 -178.327 -0.001 0.284 -1.386 0.314
H2 C8 #13 C10 #15 H14 5 1 1 5 0 55.505 -0.715 0.284 -1.386 0.314
H2 C8 #13 C10 #15 H19 5 1 1 5 0 -63.508 -0.902 0.284 -1.386 0.314
H2 C8 #13 C10 #15 H20 5 1 1 5 0 176.397 -0.002 0.284 -1.386 0.314
H3 C1 #2 N1 #3 H7 5 3 10 28 0 8.411 0.179 -0.388 5.972 0.459
H7 N1 #3 C2 #4 H8 28 10 1 5 0 144.179 0.120 -0.616 0.000 0.274
H8 C2 #4 C4 #7 H11 5 1 1 5 0 176.137 -0.003 0.284 -1.386 0.314
H9 C7 #12 N2 #11 H10 5 1 10 28 0 178.307 0.000 -0.616 0.000 0.274
H11 C4 #7 C5 #8 H12 5 1 1 5 0 -58.318 -0.786 0.284 -1.386 0.314
H11 C4 #7 C5 #8 H15 5 1 1 5 0 -177.703 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.5682
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.865 18.336 53.021 -34.685 -33.769 5.568
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #1 2.861 0.813 1.577 -0.764 -17.610 3.747 0.067
C3 #5 O1 #1 4.176 -0.050 0.018 -0.068 -25.487 3.776 0.066
C3 #5 C1 #2 3.618 -0.028 0.226 -0.254 22.023 3.984 0.068
O2 #6 C1 #2 3.945 -0.061 0.037 -0.099 -27.007 3.776 0.066
O2 #6 N1 #3 2.687 1.721 2.861 -1.140 37.872 3.717 0.070
C4 #7 O1 #1 3.660 -0.065 0.090 -0.155 0.000 3.747 0.067
C4 #7 C1 #2 3.403 0.074 0.437 -0.364 0.000 3.961 0.068
C4 #7 O2 #6 3.333 -0.001 0.284 -0.285 0.000 3.747 0.067
C5 #8 O1 #1 3.333 0.000 0.285 -0.285 -12.869 3.747 0.067
C5 #8 C1 #2 3.442 0.045 0.383 -0.338 12.465 3.961 0.068
C5 #8 N1 #3 3.084 0.535 1.191 -0.656 -13.346 3.914 0.070
C5 #8 C3 #5 3.888 -0.067 0.086 -0.153 8.277 3.961 0.068
S1 #9 N1 #3 4.761 -0.085 0.022 -0.107 23.179 4.162 0.130
S1 #9 C2 #4 4.180 -0.128 0.128 -0.256 -9.781 4.180 0.128
C6 #10 C4 #7 3.354 0.099 0.484 -0.385 0.000 3.938 0.068
N2 #11 N1 #3 3.646 -0.057 0.163 -0.220 35.921 3.890 0.072
N2 #11 C4 #7 3.134 0.410 1.002 -0.592 0.000 3.914 0.070
N2 #11 C5 #8 4.460 -0.047 0.013 -0.059 -12.364 3.914 0.070
C7 #12 C2 #4 3.838 -0.066 0.094 -0.160 8.353 3.938 0.068
C7 #12 O2 #6 2.819 0.994 1.834 -0.840 -17.867 3.747 0.067
C7 #12 C4 #7 4.379 -0.051 0.017 -0.068 0.000 3.938 0.068
C8 #13 C3 #5 3.723 -0.055 0.148 -0.203 0.000 3.961 0.068
C8 #13 O2 #6 4.190 -0.048 0.015 -0.064 0.000 3.747 0.067
C9 #14 C3 #5 3.984 -0.068 0.063 -0.130 0.000 3.961 0.068
C9 #14 N2 #11 2.957 0.988 1.847 -0.859 0.000 3.914 0.070
C10 #15 N2 #11 3.843 -0.069 0.088 -0.157 0.000 3.914 0.070
C11 #16 C2 #4 4.388 -0.051 0.018 -0.069 17.804 3.961 0.068
C11 #16 C3 #5 3.200 0.375 0.937 -0.562 28.732 3.984 0.068
C11 #16 O2 #6 3.484 -0.042 0.181 -0.222 -35.299 3.776 0.066
C11 #16 C4 #7 4.412 -0.050 0.017 -0.067 0.000 3.961 0.068
C11 #16 C9 #14 3.897 -0.067 0.084 -0.151 0.000 3.961 0.068
C11 #16 C10 #15 3.052 0.727 1.461 -0.734 0.000 3.961 0.068
O3 #17 C3 #5 4.125 -0.055 0.023 -0.078 -29.417 3.799 0.067
O3 #17 O2 #6 4.037 -0.050 0.013 -0.063 30.104 3.526 0.076
O3 #17 N2 #11 3.534 -0.060 0.146 -0.207 32.975 3.742 0.071
O3 #17 C8 #13 3.274 0.047 0.388 -0.341 0.000 3.771 0.068
O3 #17 C10 #15 3.188 0.124 0.529 -0.405 0.000 3.771 0.068
O4 #18 C3 #5 3.557 -0.054 0.139 -0.194 -29.857 3.776 0.066
O4 #18 C4 #7 4.019 -0.057 0.027 -0.084 0.000 3.747 0.067
O4 #18 N2 #11 2.761 1.232 2.190 -0.958 36.871 3.717 0.070
O4 #18 C8 #13 3.273 0.033 0.354 -0.321 0.000 3.747 0.067
O4 #18 C10 #15 3.923 -0.062 0.037 -0.098 0.000 3.747 0.067
H1 #19 N1 #3 3.407 -0.027 0.052 -0.080 0.000 3.563 0.030
H1 #19 C3 #5 2.663 0.572 0.982 -0.409 0.000 3.633 0.027
H1 #19 O2 #6 3.620 -0.028 0.010 -0.038 0.000 3.280 0.036
H1 #19 S1 #9 2.938 0.720 1.304 -0.584 0.000 3.929 0.044
H1 #19 C6 #10 2.909 0.139 0.362 -0.224 0.000 3.599 0.028
H1 #19 N2 #11 2.783 0.261 0.556 -0.295 0.000 3.563 0.030
H1 #19 C11 #16 3.734 -0.027 0.019 -0.046 0.000 3.633 0.027
H1 #19 O4 #18 3.141 -0.033 0.063 -0.096 0.000 3.280 0.036
H2 #20 N2 #11 2.728 0.349 0.684 -0.335 0.000 3.563 0.030
H2 #20 C11 #16 2.747 0.385 0.721 -0.336 0.000 3.633 0.027
H2 #20 O4 #18 3.073 -0.028 0.082 -0.111 0.000 3.280 0.036
H3 #21 C2 #4 3.411 -0.024 0.055 -0.080 1.559 3.599 0.028
H4 #22 C7 #12 3.226 -0.033 0.040 -0.073 13.728 3.276 0.033
H4 #22 O4 #18 2.222 -0.008 0.062 -0.071 -31.237 2.443 0.019
H5 #23 C7 #12 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H5 #23 C10 #15 2.702 0.432 0.791 -0.359 0.000 3.599 0.028
H5 #23 H2 #20 2.495 0.047 0.180 -0.134 0.000 2.970 0.022
H6 #24 C3 #5 3.579 -0.027 0.033 -0.061 0.000 3.633 0.027
H6 #24 N2 #11 2.651 0.513 0.915 -0.403 0.000 3.563 0.030
H6 #24 C7 #12 2.816 0.240 0.516 -0.276 0.000 3.599 0.028
H6 #24 C10 #15 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H6 #24 H2 #20 2.478 0.055 0.195 -0.140 0.000 2.970 0.022
H7 #25 C3 #5 2.500 0.444 0.839 -0.395 20.563 3.299 0.033
H7 #25 O2 #6 2.277 -0.014 0.046 -0.060 -30.102 2.443 0.019
H7 #25 C4 #7 3.035 -0.023 0.086 -0.109 0.000 3.276 0.033
H7 #25 H3 #21 2.289 0.080 0.233 -0.154 2.364 2.792 0.021
H8 #26 O1 #1 2.521 0.403 0.801 -0.398 0.000 3.280 0.036
H8 #26 C1 #2 2.590 0.794 1.283 -0.489 0.000 3.633 0.027
H8 #26 O2 #6 3.200 -0.035 0.050 -0.085 0.000 3.280 0.036
H8 #26 C5 #8 2.756 0.330 0.646 -0.317 0.000 3.599 0.028
H8 #26 N2 #11 2.606 0.635 1.084 -0.449 0.000 3.563 0.030
H8 #26 H1 #19 2.550 0.024 0.141 -0.116 0.000 2.970 0.022
H8 #26 H7 #25 2.934 -0.019 0.011 -0.031 0.000 2.792 0.021
H9 #27 C3 #5 2.589 0.796 1.286 -0.490 0.000 3.633 0.027
H9 #27 O2 #6 2.438 0.632 1.126 -0.493 0.000 3.280 0.036
H9 #27 C9 #14 2.822 0.232 0.504 -0.272 0.000 3.599 0.028
H9 #27 C10 #15 2.807 0.252 0.534 -0.282 0.000 3.599 0.028
H9 #27 O3 #17 2.501 0.529 0.976 -0.446 0.000 3.325 0.035
H9 #27 O4 #18 3.261 -0.036 0.039 -0.075 0.000 3.280 0.036
H9 #27 H2 #20 3.087 -0.020 0.013 -0.033 0.000 2.970 0.022
H10 #28 C2 #4 2.562 0.284 0.609 -0.325 12.738 3.276 0.033
H10 #28 C4 #7 2.908 0.001 0.145 -0.144 0.000 3.276 0.033
H10 #28 C8 #13 2.756 0.069 0.272 -0.203 0.000 3.276 0.033
H10 #28 C9 #14 3.305 -0.033 0.029 -0.062 0.000 3.276 0.033
H10 #28 C11 #16 2.661 0.168 0.432 -0.264 22.397 3.299 0.033
H10 #28 H1 #19 2.311 0.065 0.209 -0.144 0.000 2.792 0.021
H10 #28 H2 #20 2.583 -0.014 0.056 -0.070 0.000 2.792 0.021
H10 #28 H6 #24 2.857 -0.021 0.016 -0.036 0.000 2.792 0.021
H10 #28 H8 #26 2.470 0.003 0.097 -0.094 0.000 2.792 0.021
H11 #29 C1 #2 3.765 -0.026 0.017 -0.043 0.000 3.633 0.027
H11 #29 N1 #3 2.693 0.418 0.782 -0.364 0.000 3.563 0.030
H11 #29 C3 #5 2.783 0.320 0.629 -0.309 0.000 3.633 0.027
H11 #29 O2 #6 3.230 -0.036 0.044 -0.080 0.000 3.280 0.036
H11 #29 S1 #9 2.967 0.635 1.184 -0.549 0.000 3.929 0.044
H11 #29 C6 #10 3.841 -0.025 0.012 -0.037 0.000 3.599 0.028
H11 #29 N2 #11 3.596 -0.030 0.026 -0.056 0.000 3.563 0.030
H11 #29 H7 #25 2.905 -0.020 0.013 -0.033 0.000 2.792 0.021
H11 #29 H8 #26 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H12 #30 O1 #1 2.887 0.010 0.176 -0.166 0.000 3.280 0.036
H12 #30 C1 #2 2.893 0.176 0.417 -0.241 0.000 3.633 0.027
H12 #30 N1 #3 2.807 0.228 0.508 -0.279 0.000 3.563 0.030
H12 #30 C2 #4 2.825 0.228 0.498 -0.270 0.000 3.599 0.028
H12 #30 C6 #10 3.720 -0.027 0.018 -0.045 0.000 3.599 0.028
H12 #30 H1 #19 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H12 #30 H8 #26 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022
H12 #30 H11 #29 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H13 #31 C4 #7 3.061 0.043 0.204 -0.161 0.000 3.599 0.028
H13 #31 C5 #8 3.019 0.063 0.239 -0.176 0.000 3.599 0.028
H13 #31 H1 #19 2.312 0.198 0.417 -0.219 0.000 2.970 0.022
H14 #32 C7 #12 2.850 0.197 0.452 -0.255 0.000 3.599 0.028
H14 #32 C9 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H14 #32 C11 #16 2.762 0.357 0.681 -0.324 0.000 3.633 0.027
H14 #32 O3 #17 2.685 0.177 0.460 -0.283 0.000 3.325 0.035
H14 #32 O4 #18 3.497 -0.032 0.016 -0.048 0.000 3.280 0.036
H14 #32 H2 #20 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H15 #33 O1 #1 3.074 -0.028 0.082 -0.111 0.000 3.280 0.036
H15 #33 C1 #2 3.548 -0.027 0.037 -0.064 0.000 3.633 0.027
H15 #33 N1 #3 3.446 -0.028 0.046 -0.074 0.000 3.563 0.030
H15 #33 C2 #4 2.781 0.288 0.587 -0.298 0.000 3.599 0.028
H15 #33 C6 #10 2.825 0.228 0.499 -0.270 0.000 3.599 0.028
H15 #33 H1 #19 2.552 0.023 0.139 -0.116 0.000 2.970 0.022
H15 #33 H8 #26 2.540 0.028 0.147 -0.119 0.000 2.970 0.022
H15 #33 H11 #29 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022
H15 #33 H13 #31 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022
H16 #34 N2 #11 3.308 -0.021 0.076 -0.097 0.000 3.563 0.030
H16 #34 C7 #12 2.786 0.282 0.577 -0.295 0.000 3.599 0.028
H16 #34 C10 #15 2.789 0.277 0.571 -0.293 0.000 3.599 0.028
H16 #34 H2 #20 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H16 #34 H9 #27 2.626 0.003 0.099 -0.096 0.000 2.970 0.022
H17 #35 C5 #8 3.760 -0.026 0.016 -0.042 0.000 3.599 0.028
H18 #36 C4 #7 3.661 -0.028 0.023 -0.050 0.000 3.599 0.028
H18 #36 C5 #8 2.907 0.140 0.365 -0.224 0.000 3.599 0.028
H18 #36 H15 #33 2.527 0.033 0.156 -0.123 0.000 2.970 0.022
H19 #37 C7 #12 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028
H19 #37 C9 #14 2.687 0.464 0.836 -0.372 0.000 3.599 0.028
H19 #37 H2 #20 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H19 #37 H5 #23 2.429 0.085 0.244 -0.159 0.000 2.970 0.022
H19 #37 H16 #34 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
H20 #38 C7 #12 2.783 0.286 0.583 -0.297 0.000 3.599 0.028
H20 #38 C9 #14 2.806 0.254 0.536 -0.282 0.000 3.599 0.028
H20 #38 C11 #16 3.396 -0.021 0.064 -0.085 0.000 3.633 0.027
H20 #38 O3 #17 3.226 -0.034 0.052 -0.086 0.000 3.325 0.035
H20 #38 H2 #20 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H20 #38 H5 #23 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022
H20 #38 H9 #27 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H20 #38 H16 #34 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-BENZOYLIMINO-4-METHYL-1,2,4-OXATHIAZANE (NEUTRON STUDY, A 981051406
New Structure Name/Conformational Index: BYITOT02
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 -OS S2 #2 S C3 #3 C=N N4 #4 NC=N
C5 #5 CR C6 #6 CR N7 #7 N=C C8 #8 C=ON
O9 #9 O=CN C10 #10 CB C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CR
H51 #17 HC H52 #18 HC H61 #19 HC H62 #20 HC
H11 #21 HC H12 #22 HC H13 #23 HC H14 #24 HC
H15 #25 HC H161 #26 HC H162 #27 HC H163 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 S2 #2 15 C3 #3 3 N4 #4 40
C5 #5 1 C6 #6 1 N7 #7 9 C8 #8 3
O9 #9 7 C10 #10 37 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 1
H51 #17 5 H52 #18 5 H61 #19 5 H62 #20 5
H11 #21 5 H12 #22 5 H13 #23 5 H14 #24 5
H15 #25 5 H161 #26 5 H162 #27 5 H163 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000
H11 #21 0.000 H12 #22 0.000 H13 #23 0.000 H14 #24 0.000
H15 #25 0.000 H161 #26 0.000 H162 #27 0.000 H163 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.287 S2 #2 -0.134 C3 #3 0.641 N4 #4 -0.788
C5 #5 0.369 C6 #6 0.280 N7 #7 -0.661 C8 #8 0.695
O9 #9 -0.570 C10 #10 0.086 C11 #11 -0.150 C12 #12 -0.150
C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 0.369
H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000
H11 #21 0.150 H12 #22 0.150 H13 #23 0.150 H14 #24 0.150
H15 #25 0.150 H161 #26 0.000 H162 #27 0.000 H163 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 27.10909
Bond Stretching 3.05623
Angle Bending 5.85505
Out-of-Plane Bending -0.15002
Stretch-Bend 0.62971
Bond Torsion
Rotatable Bonds 3.82066
Ring Bonds -1.13835
Total Torsion 2.68231
Nonbonded
vdW Repulsion 65.41425
vdW Attraction -32.68089
Net vdW 32.73336
Electrostatic -17.69755
RMS gradient = 2.80E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 S2 #2 6 15 0 1.667 1.661 0.006 0.012 4.757
O1 #1 C6 #6 6 1 0 1.423 1.418 0.005 0.008 5.047
S2 #2 C3 #3 15 3 0 1.791 1.748 0.043 0.429 3.536
C3 #3 N4 #4 3 40 0 1.398 1.370 0.028 0.332 6.110
C3 #3 N7 #7 3 9 0 1.302 1.290 0.012 0.106 10.077
N4 #4 C5 #5 40 1 0 1.471 1.446 0.025 0.205 4.922
N4 #4 C16 #16 40 1 0 1.462 1.446 0.016 0.086 4.922
C5 #5 C6 #6 1 1 0 1.522 1.508 0.014 0.058 4.258
C5 #5 H51 #17 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #5 H52 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H61 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H62 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
N7 #7 C8 #8 9 3 1 1.370 1.364 0.006 0.018 6.273
C8 #8 O9 #9 3 7 0 1.226 1.222 0.004 0.013 12.950
C8 #8 C10 #10 3 37 1 1.496 1.457 0.039 0.447 4.488
C10 #10 C11 #11 37 37 0 1.402 1.374 0.028 0.289 5.573
C10 #10 C15 #15 37 37 0 1.402 1.374 0.028 0.292 5.573
C11 #11 C12 #12 37 37 0 1.396 1.374 0.022 0.189 5.573
C11 #11 H11 #21 37 5 0 1.088 1.084 0.004 0.007 5.306
C12 #12 C13 #13 37 37 0 1.394 1.374 0.020 0.160 5.573
C12 #12 H12 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C13 #13 C14 #14 37 37 0 1.395 1.374 0.021 0.166 5.573
C13 #13 H13 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C14 #14 C15 #15 37 37 0 1.397 1.374 0.023 0.200 5.573
C14 #14 H14 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
C15 #15 H15 #25 37 5 0 1.087 1.084 0.003 0.003 5.306
C16 #16 H161 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H162 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C16 #16 H163 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.0562
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 O1 #1 C6 15 6 1 0 112.621 111.230 1.391 0.062 1.480
O1 S2 #2 C3 6 15 3 0 97.315 94.075 3.240 0.406 1.804
S2 C3 #3 N4 15 3 40 0 117.127 117.388 -0.261 0.002 1.066
S2 C3 #3 N7 15 3 9 0 122.409 119.679 2.730 0.166 1.036
N4 C3 #3 N7 40 3 9 0 120.445 128.078 -7.633 1.135 0.844
C3 N4 #4 C5 3 40 1 0 121.338 118.319 3.019 0.197 1.007
C3 N4 #4 C16 3 40 1 0 118.233 118.319 -0.086 0.000 1.007
C5 N4 #4 C16 1 40 1 0 114.037 113.703 0.334 0.003 1.064
N4 C5 #5 C6 40 1 1 0 112.366 108.678 3.688 0.328 1.130
N4 C5 #5 H51 40 1 5 0 108.058 109.870 -1.812 0.052 0.719
N4 C5 #5 H52 40 1 5 0 110.214 109.870 0.344 0.002 0.719
C6 C5 #5 H51 1 1 5 0 109.464 110.549 -1.085 0.017 0.636
C6 C5 #5 H52 1 1 5 0 108.789 110.549 -1.760 0.044 0.636
H51 C5 #5 H52 5 1 5 0 107.847 108.836 -0.989 0.011 0.516
O1 C6 #6 C5 6 1 1 0 107.663 108.133 -0.470 0.005 0.992
O1 C6 #6 H61 6 1 5 0 107.926 108.577 -0.651 0.007 0.781
O1 C6 #6 H62 6 1 5 0 111.407 108.577 2.830 0.134 0.781
C5 C6 #6 H61 1 1 5 0 109.882 110.549 -0.667 0.006 0.636
C5 C6 #6 H62 1 1 5 0 112.303 110.549 1.754 0.042 0.636
H61 C6 #6 H62 5 1 5 0 107.579 108.836 -1.257 0.018 0.516
C3 N7 #7 C8 3 9 3 1 119.159 111.488 7.671 1.470 1.204
N7 C8 #8 O9 9 3 7 1 123.525 127.084 -3.559 0.326 1.147
N7 C8 #8 C10 9 3 37 2 116.561 114.740 1.821 0.076 1.060
O9 C8 #8 C10 7 3 37 1 119.867 119.968 -0.101 0.000 0.734
C8 C10 #10 C11 3 37 37 1 119.080 114.475 4.605 0.359 0.798
C8 C10 #10 C15 3 37 37 1 121.467 114.475 6.992 0.814 0.798
C11 C10 #10 C15 37 37 37 0 119.452 119.977 -0.525 0.004 0.669
C10 C11 #11 C12 37 37 37 0 120.246 119.977 0.269 0.001 0.669
C10 C11 #11 H11 37 37 5 0 120.215 120.571 -0.356 0.002 0.563
C12 C11 #11 H11 37 37 5 0 119.539 120.571 -1.032 0.013 0.563
C11 C12 #12 C13 37 37 37 0 119.997 119.977 0.020 0.000 0.669
C11 C12 #12 H12 37 37 5 0 119.896 120.571 -0.675 0.006 0.563
C13 C12 #12 H12 37 37 5 0 120.108 120.571 -0.463 0.003 0.563
C12 C13 #13 C14 37 37 37 0 120.106 119.977 0.129 0.000 0.669
C12 C13 #13 H13 37 37 5 0 119.912 120.571 -0.659 0.005 0.563
C14 C13 #13 H13 37 37 5 0 119.981 120.571 -0.590 0.004 0.563
C13 C14 #14 C15 37 37 37 0 120.071 119.977 0.094 0.000 0.669
C13 C14 #14 H14 37 37 5 0 119.957 120.571 -0.614 0.005 0.563
C15 C14 #14 H14 37 37 5 0 119.972 120.571 -0.599 0.004 0.563
C10 C15 #15 C14 37 37 37 0 120.128 119.977 0.151 0.000 0.669
C10 C15 #15 H15 37 37 5 0 120.737 120.571 0.166 0.000 0.563
C14 C15 #15 H15 37 37 5 0 119.134 120.571 -1.437 0.026 0.563
N4 C16 #16 H161 40 1 5 0 110.554 109.870 0.684 0.007 0.719
N4 C16 #16 H162 40 1 5 0 111.014 109.870 1.144 0.020 0.719
N4 C16 #16 H163 40 1 5 0 111.001 109.870 1.131 0.020 0.719
H161 C16 #16 H162 5 1 5 0 108.323 108.836 -0.513 0.003 0.516
H161 C16 #16 H163 5 1 5 0 109.013 108.836 0.177 0.000 0.516
H162 C16 #16 H163 5 1 5 0 106.815 108.836 -2.021 0.047 0.516
TOTAL ANGLE STRAIN ENERGY = 5.8551
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 O1 #1 C6 15 6 1 0 112.621 1.391 0.006 0.011 0.500
C6 O1 #1 S2 1 6 15 0 112.621 1.391 0.005 0.005 0.300
O1 S2 #2 C3 6 15 3 0 97.315 3.240 0.006 0.015 0.300
C3 S2 #2 O1 3 15 6 0 97.315 3.240 0.043 0.105 0.300
S2 C3 #3 N4 15 3 40 0 117.127 -0.261 0.043 -0.014 0.500
N4 C3 #3 S2 40 3 15 0 117.127 -0.261 0.028 -0.006 0.300
S2 C3 #3 N7 15 3 9 0 122.409 2.730 0.043 0.147 0.500
N7 C3 #3 S2 9 3 15 0 122.409 2.730 0.012 0.025 0.300
N4 C3 #3 N7 40 3 9 0 120.445 -7.633 0.028 -0.141 0.260
N7 C3 #3 N4 9 3 40 0 120.445 -7.633 0.012 -0.160 0.680
C3 N4 #4 C5 3 40 1 0 121.338 3.019 0.028 0.064 0.300
C5 N4 #4 C3 1 40 3 0 121.338 3.019 0.025 0.056 0.300
C3 N4 #4 C16 3 40 1 0 118.233 -0.086 0.028 -0.002 0.300
C16 N4 #4 C3 1 40 3 0 118.233 -0.086 0.016 -0.001 0.300
C5 N4 #4 C16 1 40 1 0 114.037 0.334 0.025 0.006 0.300
C16 N4 #4 C5 1 40 1 0 114.037 0.334 0.016 0.004 0.300
N4 C5 #5 C6 40 1 1 0 112.366 3.688 0.025 0.068 0.300
C6 C5 #5 N4 1 1 40 0 112.366 3.688 0.014 0.039 0.300
N4 C5 #5 H51 40 1 5 0 108.058 -1.812 0.025 -0.038 0.335
H51 C5 #5 N4 5 1 40 0 108.058 -1.812 0.004 0.000 0.023
N4 C5 #5 H52 40 1 5 0 110.214 0.344 0.025 0.007 0.335
H52 C5 #5 N4 5 1 40 0 110.214 0.344 0.003 0.000 0.023
C6 C5 #5 H51 1 1 5 0 109.464 -1.085 0.014 -0.009 0.227
H51 C5 #5 C6 5 1 1 0 109.464 -1.085 0.004 -0.001 0.070
C6 C5 #5 H52 1 1 5 0 108.789 -1.760 0.014 -0.014 0.227
H52 C5 #5 C6 5 1 1 0 108.789 -1.760 0.003 -0.001 0.070
H51 C5 #5 H52 5 1 5 0 107.847 -0.989 0.004 -0.001 0.115
H52 C5 #5 H51 5 1 5 0 107.847 -0.989 0.003 -0.001 0.115
O1 C6 #6 C5 6 1 1 0 107.663 -0.470 0.005 -0.002 0.417
C5 C6 #6 O1 1 1 6 0 107.663 -0.470 0.014 -0.003 0.173
O1 C6 #6 H61 6 1 5 0 107.926 -0.651 0.005 -0.003 0.436
H61 C6 #6 O1 5 1 6 0 107.926 -0.651 0.002 0.000 0.013
O1 C6 #6 H62 6 1 5 0 111.407 2.830 0.005 0.015 0.436
H62 C6 #6 O1 5 1 6 0 111.407 2.830 0.005 0.000 0.013
C5 C6 #6 H61 1 1 5 0 109.882 -0.667 0.014 -0.005 0.227
H61 C6 #6 C5 5 1 1 0 109.882 -0.667 0.002 0.000 0.070
C5 C6 #6 H62 1 1 5 0 112.303 1.754 0.014 0.014 0.227
H62 C6 #6 C5 5 1 1 0 112.303 1.754 0.005 0.001 0.070
H61 C6 #6 H62 5 1 5 0 107.579 -1.257 0.002 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.579 -1.257 0.005 -0.002 0.115
C3 N7 #7 C8 3 9 3 1 119.159 7.671 0.012 0.071 0.300
C8 N7 #7 C3 3 9 3 1 119.159 7.671 0.006 0.037 0.300
N7 C8 #8 O9 9 3 7 2 123.525 -3.559 0.006 -0.017 0.300
O9 C8 #8 N7 7 3 9 2 123.525 -3.559 0.004 -0.010 0.300
N7 C8 #8 C10 9 3 37 3 116.561 1.821 0.006 0.009 0.300
C10 C8 #8 N7 37 3 9 3 116.561 1.821 0.039 0.053 0.300
O9 C8 #8 C10 7 3 37 2 119.867 -0.101 0.004 -0.001 0.707
C10 C8 #8 O9 37 3 7 2 119.867 -0.101 0.039 0.000 0.007
C8 C10 #10 C11 3 37 37 1 119.080 4.605 0.039 0.080 0.179
C11 C10 #10 C8 37 37 3 1 119.080 4.605 0.028 0.069 0.217
C8 C10 #10 C15 3 37 37 1 121.467 6.992 0.039 0.122 0.179
C15 C10 #10 C8 37 37 3 1 121.467 6.992 0.028 0.106 0.217
C11 C10 #10 C15 37 37 37 0 119.452 -0.525 0.028 0.015 -0.411
C15 C10 #10 C11 37 37 37 0 119.452 -0.525 0.028 0.015 -0.411
C10 C11 #11 C12 37 37 37 0 120.246 0.269 0.028 -0.008 -0.411
C12 C11 #11 C10 37 37 37 0 120.246 0.269 0.022 -0.006 -0.411
C10 C11 #11 H11 37 37 5 0 120.215 -0.356 0.028 -0.006 0.250
H11 C11 #11 C10 5 37 37 0 120.215 -0.356 0.004 -0.001 0.279
C12 C11 #11 H11 37 37 5 0 119.539 -1.032 0.022 -0.014 0.250
H11 C11 #11 C12 5 37 37 0 119.539 -1.032 0.004 -0.003 0.279
C11 C12 #12 C13 37 37 37 0 119.997 0.020 0.022 0.000 -0.411
C13 C12 #12 C11 37 37 37 0 119.997 0.020 0.020 0.000 -0.411
C11 C12 #12 H12 37 37 5 0 119.896 -0.675 0.022 -0.009 0.250
H12 C12 #12 C11 5 37 37 0 119.896 -0.675 0.003 -0.002 0.279
C13 C12 #12 H12 37 37 5 0 120.108 -0.463 0.020 -0.006 0.250
H12 C12 #12 C13 5 37 37 0 120.108 -0.463 0.003 -0.001 0.279
C12 C13 #13 C14 37 37 37 0 120.106 0.129 0.020 -0.003 -0.411
C14 C13 #13 C12 37 37 37 0 120.106 0.129 0.021 -0.003 -0.411
C12 C13 #13 H13 37 37 5 0 119.912 -0.659 0.020 -0.008 0.250
H13 C13 #13 C12 5 37 37 0 119.912 -0.659 0.003 -0.002 0.279
C14 C13 #13 H13 37 37 5 0 119.981 -0.590 0.021 -0.008 0.250
H13 C13 #13 C14 5 37 37 0 119.981 -0.590 0.003 -0.001 0.279
C13 C14 #14 C15 37 37 37 0 120.071 0.094 0.021 -0.002 -0.411
C15 C14 #14 C13 37 37 37 0 120.071 0.094 0.023 -0.002 -0.411
C13 C14 #14 H14 37 37 5 0 119.957 -0.614 0.021 -0.008 0.250
H14 C14 #14 C13 5 37 37 0 119.957 -0.614 0.003 -0.001 0.279
C15 C14 #14 H14 37 37 5 0 119.972 -0.599 0.023 -0.009 0.250
H14 C14 #14 C15 5 37 37 0 119.972 -0.599 0.003 -0.001 0.279
C10 C15 #15 C14 37 37 37 0 120.128 0.151 0.028 -0.004 -0.411
C14 C15 #15 C10 37 37 37 0 120.128 0.151 0.023 -0.004 -0.411
C10 C15 #15 H15 37 37 5 0 120.737 0.166 0.028 0.003 0.250
H15 C15 #15 C10 5 37 37 0 120.737 0.166 0.003 0.000 0.279
C14 C15 #15 H15 37 37 5 0 119.134 -1.437 0.023 -0.021 0.250
H15 C15 #15 C14 5 37 37 0 119.134 -1.437 0.003 -0.003 0.279
N4 C16 #16 H161 40 1 5 0 110.554 0.684 0.016 0.009 0.335
H161 C16 #16 N4 5 1 40 0 110.554 0.684 0.002 0.000 0.023
N4 C16 #16 H162 40 1 5 0 111.014 1.144 0.016 0.015 0.335
H162 C16 #16 N4 5 1 40 0 111.014 1.144 0.002 0.000 0.023
N4 C16 #16 H163 40 1 5 0 111.001 1.131 0.016 0.015 0.335
H163 C16 #16 N4 5 1 40 0 111.001 1.131 0.002 0.000 0.023
H161 C16 #16 H162 5 1 5 0 108.323 -0.513 0.002 0.000 0.115
H162 C16 #16 H161 5 1 5 0 108.323 -0.513 0.002 0.000 0.115
H161 C16 #16 H163 5 1 5 0 109.013 0.177 0.002 0.000 0.115
H163 C16 #16 H161 5 1 5 0 109.013 0.177 0.002 0.000 0.115
H162 C16 #16 H163 5 1 5 0 106.815 -2.021 0.002 -0.001 0.115
H163 C16 #16 H162 5 1 5 0 106.815 -2.021 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.6297
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 C3 N4 N7 #7 15 3 40 9 -1.328 0.005 0.130
S2 C3 N7 N4 #4 15 3 9 40 1.400 0.006 0.130
N4 C3 N7 S2 #2 40 3 9 15 -1.371 0.005 0.130
C3 N4 C5 C16 #16 3 40 1 1 25.921 -0.074 -0.005
C3 N4 C16 C5 #5 3 40 1 1 -25.073 -0.069 -0.005
C5 N4 C16 C3 #3 1 40 1 3 24.130 -0.064 -0.005
N7 C8 O9 C10 #10 9 3 7 37 2.250 0.014 0.130
N7 C8 C10 O9 #9 9 3 37 7 -2.097 0.013 0.130
O9 C8 C10 N7 #7 7 3 37 9 2.163 0.013 0.130
C8 C10 C11 C15 #15 3 37 37 37 -0.110 0.000 0.027
C8 C10 C15 C11 #11 3 37 37 37 0.113 0.000 0.027
C11 C10 C15 C8 #8 37 37 37 3 -0.110 0.000 0.027
C10 C11 C12 H11 #21 37 37 37 5 0.098 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 -0.098 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 0.097 0.000 0.015
C11 C12 C13 H12 #22 37 37 37 5 0.000 0.000 0.015
C11 C12 H12 C13 #13 37 37 5 37 0.000 0.000 0.015
C13 C12 H12 C11 #11 37 37 5 37 0.000 0.000 0.015
C12 C13 C14 H13 #23 37 37 37 5 -0.063 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 0.063 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 -0.063 0.000 0.015
C13 C14 C15 H14 #24 37 37 37 5 -0.075 0.000 0.015
C13 C14 H14 C15 #15 37 37 5 37 0.075 0.000 0.015
C15 C14 H14 C13 #13 37 37 5 37 -0.075 0.000 0.015
C10 C15 C14 H15 #25 37 37 37 5 0.259 0.000 0.015
C10 C15 H15 C14 #14 37 37 5 37 -0.261 0.000 0.015
C14 C15 H15 C10 #10 37 37 5 37 0.257 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1500
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 S2 #2 C3 #3 N4 6 15 3 40 0 39.434 0.574 0.000 1.423 0.000
O1 S2 #2 C3 #3 N7 6 15 3 9 0 -142.139 0.536 0.000 1.423 0.000
O1 C6 #6 C5 #5 N4 6 1 1 40 0 -58.498 0.000 0.000 0.000 0.300
O1 C6 #6 C5 #5 H51 6 1 1 5 0 61.564 0.347 -0.654 1.072 0.279
O1 C6 #6 C5 #5 H52 6 1 1 5 0 179.182 0.000 -0.654 1.072 0.279
S2 O1 #1 C6 #6 C5 15 6 1 1 0 75.225 0.030 0.000 0.000 0.200
S2 O1 #1 C6 #6 H61 15 6 1 5 0 -166.211 0.025 0.000 0.000 0.200
S2 O1 #1 C6 #6 H62 15 6 1 5 0 -48.322 0.018 0.000 0.000 0.200
S2 C3 #3 N4 #4 C5 15 3 40 1 0 -34.893 1.276 0.000 3.900 0.000
S2 C3 #3 N4 #4 C16 15 3 40 1 0 174.853 0.031 0.000 3.900 0.000
S2 C3 #3 N7 #7 C8 15 3 9 3 0 -1.484 0.011 0.000 16.000 0.000
C3 S2 #2 O1 #1 C6 3 15 6 1 0 -61.006 -3.060 0.000 -4.000 0.000
C3 N4 #4 C5 #5 C6 3 40 1 1 0 41.041 0.057 0.000 0.000 0.250
C3 N4 #4 C5 #5 H51 3 40 1 5 0 -79.833 0.062 0.000 0.000 0.250
C3 N4 #4 C5 #5 H52 3 40 1 5 0 162.550 0.049 0.000 0.000 0.250
C3 N4 #4 C16 #16 H161 3 40 1 5 0 72.149 0.024 0.000 0.000 0.250
C3 N4 #4 C16 #16 H162 3 40 1 5 0 -167.605 0.025 0.000 0.000 0.250
C3 N4 #4 C16 #16 H163 3 40 1 5 0 -48.958 0.020 0.000 0.000 0.250
C3 N7 #7 C8 #8 O9 3 9 3 7 1 -78.236 1.725 0.000 1.800 0.000
C3 N7 #7 C8 #8 C10 3 9 3 37 1 104.280 1.690 0.000 1.800 0.000
N4 C3 #3 N7 #7 C8 40 3 9 3 0 176.892 0.047 0.000 16.000 0.000
N4 C5 #5 C6 #6 H61 40 1 1 5 0 -175.797 0.004 0.000 0.000 0.300
N4 C5 #5 C6 #6 H62 40 1 1 5 0 64.502 0.004 0.000 0.000 0.300
C5 N4 #4 C3 #3 N7 1 40 3 9 0 146.647 1.179 0.000 3.900 0.000
C5 N4 #4 C16 #16 H161 1 40 1 5 0 -80.205 0.064 0.000 0.000 0.250
C5 N4 #4 C16 #16 H162 1 40 1 5 0 40.041 0.062 0.000 0.000 0.250
C5 N4 #4 C16 #16 H163 1 40 1 5 0 158.688 0.070 0.000 0.000 0.250
C6 C5 #5 N4 #4 C16 1 1 40 1 0 -167.555 0.026 0.000 0.000 0.250
N7 C3 #3 N4 #4 C16 9 3 40 1 0 -3.607 0.015 0.000 3.900 0.000
N7 C8 #8 C10 #10 C11 9 3 37 37 1 -175.924 0.013 0.000 2.500 0.000
N7 C8 #8 C10 #10 C15 9 3 37 37 1 3.947 0.012 0.000 2.500 0.000
C8 C10 #10 C11 #11 C12 3 37 37 37 0 179.724 0.000 0.000 7.000 0.000
C8 C10 #10 C11 #11 H11 3 37 37 5 0 -0.163 0.000 0.000 7.000 0.000
C8 C10 #10 C15 #15 C14 3 37 37 37 0 -179.729 0.000 0.000 7.000 0.000
C8 C10 #10 C15 #15 H15 3 37 37 5 0 0.573 0.001 0.000 7.000 0.000
O9 C8 #8 C10 #10 C11 7 3 37 37 1 6.494 0.029 0.000 2.256 0.000
O9 C8 #8 C10 #10 C15 7 3 37 37 1 -173.635 0.028 0.000 2.256 0.000
C10 C11 #11 C12 #12 C13 37 37 37 37 0 0.053 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 H12 37 37 37 5 0 -179.939 0.000 0.000 7.000 0.000
C10 C15 #15 C14 #14 C13 37 37 37 37 0 -0.037 0.000 0.000 7.000 0.000
C10 C15 #15 C14 #14 H14 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000
C11 C10 #10 C15 #15 C14 37 37 37 37 0 0.142 0.000 0.000 7.000 0.000
C11 C10 #10 C15 #15 H15 37 37 37 5 0 -179.557 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.053 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.980 0.000 0.000 7.000 0.000
C12 C11 #11 C10 #10 C15 37 37 37 37 0 -0.149 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 C15 37 37 37 37 0 -0.060 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 H14 37 37 37 5 0 179.853 0.000 0.000 7.000 0.000
C13 C12 #12 C11 #11 H11 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000
C13 C14 #14 C15 #15 H15 37 37 37 5 0 179.666 0.000 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 37 37 37 5 0 -179.955 0.000 0.000 7.000 0.000
C15 C10 #10 C11 #11 H11 37 37 37 5 0 179.963 0.000 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 37 37 37 5 0 -179.988 0.000 0.000 7.000 0.000
C16 N4 #4 C5 #5 H51 1 40 1 5 0 71.571 0.022 0.000 0.000 0.250
C16 N4 #4 C5 #5 H52 1 40 1 5 0 -46.046 0.032 0.000 0.000 0.250
H51 C5 #5 C6 #6 H61 5 1 1 5 0 -55.735 -0.721 0.284 -1.386 0.314
H51 C5 #5 C6 #6 H62 5 1 1 5 0 -175.436 -0.004 0.284 -1.386 0.314
H52 C5 #5 C6 #6 H61 5 1 1 5 0 61.883 -0.868 0.284 -1.386 0.314
H52 C5 #5 C6 #6 H62 5 1 1 5 0 -57.818 -0.774 0.284 -1.386 0.314
H11 C11 #11 C12 #12 H12 5 37 37 5 0 -0.051 0.000 0.000 7.000 0.000
H12 C12 #12 C13 #13 H13 5 37 37 5 0 -0.028 0.000 0.000 7.000 0.000
H13 C13 #13 C14 #14 H14 5 37 37 5 0 -0.075 0.000 0.000 7.000 0.000
H14 C14 #14 C15 #15 H15 5 37 37 5 0 -0.247 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 2.6823
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
18.856 32.733 65.414 -32.681 -17.698 3.821
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 O1 #1 2.842 0.935 1.781 -0.846 19.481 3.742 0.071
C5 #5 S2 #2 3.116 2.156 3.870 -1.714 -3.890 4.180 0.128
C6 #6 C3 #3 2.930 1.262 2.216 -0.954 15.001 3.961 0.068
N7 #7 O1 #1 3.756 -0.071 0.056 -0.127 12.413 3.682 0.073
N7 #7 C5 #5 3.628 -0.055 0.155 -0.210 -16.520 3.867 0.069
N7 #7 C6 #6 4.218 -0.056 0.022 -0.078 -14.399 3.867 0.069
C8 #8 O1 #1 4.280 -0.047 0.014 -0.061 -15.291 3.799 0.067
C8 #8 S2 #2 2.947 4.438 6.982 -2.544 -7.737 4.198 0.129
C8 #8 N4 #4 3.597 -0.035 0.217 -0.252 -37.396 3.938 0.070
O9 #9 S2 #2 3.270 0.542 1.430 -0.888 7.639 4.040 0.113
O9 #9 C3 #3 3.009 0.417 0.989 -0.573 -29.745 3.776 0.066
O9 #9 N4 #4 4.293 -0.044 0.011 -0.054 34.352 3.717 0.070
C10 #10 S2 #2 3.762 0.046 0.671 -0.625 -1.006 4.286 0.134
C10 #10 C3 #3 3.314 0.324 0.853 -0.529 4.091 4.095 0.067
C10 #10 N4 #4 4.546 -0.049 0.015 -0.064 -4.909 4.055 0.068
C11 #11 S2 #2 4.582 -0.116 0.056 -0.173 1.441 4.286 0.134
C11 #11 C3 #3 4.520 -0.051 0.019 -0.070 -6.987 4.095 0.067
C11 #11 N7 #7 3.712 -0.044 0.178 -0.221 6.564 4.015 0.066
C11 #11 O9 #9 2.795 1.735 2.811 -1.076 7.485 3.916 0.061
C12 #12 C8 #8 3.786 -0.044 0.179 -0.223 -6.766 4.095 0.067
C12 #12 O9 #9 4.190 -0.053 0.025 -0.078 6.697 3.916 0.061
C13 #13 C8 #8 4.295 -0.062 0.036 -0.098 -7.966 4.095 0.067
C13 #13 C10 #10 2.799 3.898 5.731 -1.833 -1.130 4.193 0.068
C14 #14 N7 #7 4.238 -0.060 0.033 -0.093 7.679 4.015 0.066
C14 #14 C8 #8 3.806 -0.048 0.168 -0.216 -6.732 4.095 0.067
C14 #14 C11 #11 2.792 3.998 5.861 -1.863 1.972 4.193 0.068
C15 #15 S2 #2 4.305 -0.133 0.126 -0.260 1.533 4.286 0.134
C15 #15 C3 #3 3.608 0.016 0.321 -0.305 -8.729 4.095 0.067
C15 #15 N4 #4 4.562 -0.048 0.015 -0.063 8.513 4.055 0.068
C15 #15 N7 #7 2.841 2.082 3.320 -1.239 8.540 4.015 0.066
C15 #15 O9 #9 3.625 -0.041 0.161 -0.202 5.795 3.916 0.061
C15 #15 C12 #12 2.794 3.969 5.824 -1.855 1.970 4.193 0.068
C16 #16 O1 #1 4.260 -0.047 0.014 -0.061 -8.161 3.771 0.068
C16 #16 S2 #2 4.091 -0.126 0.169 -0.295 -2.975 4.180 0.128
C16 #16 C6 #6 3.799 -0.064 0.107 -0.171 6.688 3.938 0.068
C16 #16 N7 #7 2.756 2.011 3.248 -1.238 -21.657 3.867 0.069
C16 #16 C8 #8 4.123 -0.064 0.040 -0.104 20.409 3.961 0.068
H51 #17 O1 #1 2.637 0.243 0.561 -0.318 0.000 3.325 0.035
H51 #17 S2 #2 3.587 -0.022 0.139 -0.161 0.000 3.929 0.044
H51 #17 C3 #3 2.918 0.152 0.380 -0.228 0.000 3.633 0.027
H51 #17 C16 #16 2.789 0.277 0.570 -0.293 0.000 3.599 0.028
H52 #18 O1 #1 3.324 -0.035 0.035 -0.071 0.000 3.325 0.035
H52 #18 S2 #2 4.067 -0.042 0.029 -0.071 0.000 3.929 0.044
H52 #18 C3 #3 3.386 -0.020 0.067 -0.087 0.000 3.633 0.027
H52 #18 C16 #16 2.629 0.610 1.038 -0.428 0.000 3.599 0.028
H61 #19 S2 #2 3.512 -0.005 0.180 -0.185 0.000 3.929 0.044
H61 #19 N4 #4 3.424 -0.028 0.049 -0.077 0.000 3.563 0.030
H61 #19 H51 #17 2.457 0.067 0.215 -0.148 0.000 2.970 0.022
H61 #19 H52 #18 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
H62 #20 S2 #2 2.719 1.776 2.733 -0.957 0.000 3.929 0.044
H62 #20 C3 #3 3.228 0.001 0.119 -0.119 0.000 3.633 0.027
H62 #20 N4 #4 2.816 0.216 0.489 -0.273 0.000 3.563 0.030
H62 #20 H51 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H62 #20 H52 #18 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H11 #21 C8 #8 2.701 0.479 0.852 -0.374 9.434 3.633 0.027
H11 #21 O9 #9 2.493 0.472 0.900 -0.428 -11.166 3.280 0.036
H11 #21 C13 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H11 #21 C14 #14 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H11 #21 C15 #15 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H12 #22 C10 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H12 #22 C14 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #22 C15 #15 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H12 #22 H11 #21 2.475 0.057 0.198 -0.141 2.220 2.970 0.022
H13 #23 C10 #10 3.887 -0.024 0.018 -0.042 1.091 3.793 0.025
H13 #23 C11 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #23 C15 #15 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #23 H12 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H14 #24 C10 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H14 #24 C11 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H14 #24 C12 #12 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025
H14 #24 H13 #23 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H15 #25 S2 #2 4.198 -0.039 0.019 -0.058 -1.571 3.929 0.044
H15 #25 C3 #3 3.170 0.015 0.148 -0.133 9.917 3.633 0.027
H15 #25 N4 #4 3.848 -0.025 0.011 -0.036 -10.071 3.563 0.030
H15 #25 N7 #7 2.515 0.791 1.309 -0.517 -12.835 3.489 0.031
H15 #25 C8 #8 2.759 0.362 0.688 -0.326 9.240 3.633 0.027
H15 #25 C11 #11 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H15 #25 C12 #12 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H15 #25 C13 #13 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H15 #25 H14 #24 2.469 0.060 0.203 -0.143 2.225 2.970 0.022
H161 #26 C3 #3 2.843 0.234 0.503 -0.269 0.000 3.633 0.027
H161 #26 C5 #5 2.892 0.154 0.386 -0.232 0.000 3.599 0.028
H161 #26 N7 #7 2.880 0.101 0.318 -0.217 0.000 3.489 0.031
H161 #26 H51 #17 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022
H162 #27 C3 #3 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027
H162 #27 C5 #5 2.601 0.691 1.149 -0.458 0.000 3.599 0.028
H162 #27 H51 #17 2.996 -0.021 0.019 -0.041 0.000 2.970 0.022
H162 #27 H52 #18 2.295 0.223 0.452 -0.230 0.000 2.970 0.022
H163 #28 S2 #2 4.378 -0.033 0.011 -0.044 0.000 3.929 0.044
H163 #28 C3 #3 2.690 0.504 0.887 -0.383 0.000 3.633 0.027
H163 #28 C5 #5 3.381 -0.023 0.062 -0.084 0.000 3.599 0.028
H163 #28 N7 #7 2.625 0.464 0.857 -0.393 0.000 3.489 0.031
H163 #28 C8 #8 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-PHENYL-3-THIOLENE-1,1-DIOXIDE (AT -120 DEG.C) 981051406
New Structure Name/Conformational Index: CABWEH10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 C10 #2 CB O1 #3 O2S O2 #4 O2S
C1 #5 CR C2 #6 C=C C3 #7 C=C C4 #8 CR
C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB
C9 #13 CB H11 #14 HC H12 #15 HC H3 #16 HC
H41 #17 HC H42 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H10 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 C10 #2 37 O1 #3 32 O2 #4 32
C1 #5 1 C2 #6 2 C3 #7 2 C4 #8 1
C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37
C9 #13 37 H11 #14 5 H12 #15 5 H3 #16 5
H41 #17 5 H42 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H10 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C10 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 H11 #14 0.000 H12 #15 0.000 H3 #16 0.000
H41 #17 0.000 H42 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.090 C10 #2 -0.150 O1 #3 -0.650 O2 #4 -0.650
C1 #5 0.243 C2 #6 -0.167 C3 #7 -0.288 C4 #8 0.243
C5 #9 0.028 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150
C9 #13 -0.150 H11 #14 0.000 H12 #15 0.000 H3 #16 0.150
H41 #17 0.000 H42 #18 0.000 H6 #19 0.150 H7 #20 0.150
H8 #21 0.150 H9 #22 0.150 H10 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 64.52123
Bond Stretching 2.00731
Angle Bending 3.15742
Out-of-Plane Bending 0.00701
Stretch-Bend 0.07253
Bond Torsion
Rotatable Bonds 3.22596
Ring Bonds -0.14430
Total Torsion 3.08166
Nonbonded
vdW Repulsion 38.27314
vdW Attraction -19.90270
Net vdW 18.37044
Electrostatic 37.82486
RMS gradient = 3.64E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #3 18 32 0 1.451 1.450 0.001 0.001 10.748
S1 #1 O2 #4 18 32 0 1.451 1.450 0.001 0.001 10.748
S1 #1 C1 #5 18 1 0 1.789 1.772 0.017 0.063 3.258
S1 #1 C4 #8 18 1 0 1.786 1.772 0.014 0.047 3.258
C10 #2 C5 #9 37 37 0 1.403 1.374 0.029 0.313 5.573
C10 #2 C9 #13 37 37 0 1.399 1.374 0.025 0.230 5.573
C10 #2 H10 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
C1 #5 C2 #6 1 2 0 1.504 1.482 0.022 0.153 4.539
C1 #5 H11 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #5 H12 #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 C3 #7 2 2 0 1.345 1.333 0.012 0.088 9.505
C2 #6 C5 #9 2 37 1 1.475 1.449 0.026 0.229 5.007
C3 #7 C4 #8 2 1 0 1.495 1.482 0.013 0.055 4.539
C3 #7 H3 #16 2 5 0 1.084 1.083 0.001 0.001 5.170
C4 #8 H41 #17 1 5 0 1.092 1.093 -0.001 0.000 4.766
C4 #8 H42 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #9 C6 #10 37 37 0 1.404 1.374 0.030 0.342 5.573
C6 #10 C7 #11 37 37 0 1.398 1.374 0.024 0.222 5.573
C6 #10 H6 #19 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #11 C8 #12 37 37 0 1.391 1.374 0.017 0.118 5.573
C7 #11 H7 #20 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #12 C9 #13 37 37 0 1.392 1.374 0.018 0.123 5.573
C8 #12 H8 #21 37 5 0 1.087 1.084 0.003 0.003 5.306
C9 #13 H9 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
TOTAL BOND STRAIN ENERGY = 2.0073
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 121.263 120.924 0.339 0.004 1.569
O1 S1 #1 C1 32 18 1 0 108.788 107.066 1.722 0.093 1.446
O1 S1 #1 C4 32 18 1 0 108.654 107.066 1.588 0.079 1.446
O2 S1 #1 C1 32 18 1 0 108.781 107.066 1.715 0.092 1.446
O2 S1 #1 C4 32 18 1 0 108.725 107.066 1.659 0.086 1.446
C1 S1 #1 C4 1 18 1 0 98.162 101.166 -3.004 0.248 1.230
C5 C10 #2 C9 37 37 37 0 120.957 119.977 0.980 0.014 0.669
C5 C10 #2 H10 37 37 5 0 121.192 120.571 0.621 0.005 0.563
C9 C10 #2 H10 37 37 5 0 117.843 120.571 -2.728 0.094 0.563
S1 C1 #5 C2 18 1 2 0 103.980 105.110 -1.130 0.033 1.188
S1 C1 #5 H11 18 1 5 0 108.588 106.855 1.733 0.043 0.663
S1 C1 #5 H12 18 1 5 0 107.897 106.855 1.042 0.016 0.663
C2 C1 #5 H11 2 1 5 0 112.204 110.292 1.912 0.050 0.632
C2 C1 #5 H12 2 1 5 0 112.566 110.292 2.274 0.071 0.632
H11 C1 #5 H12 5 1 5 0 111.191 108.836 2.355 0.062 0.516
C1 C2 #6 C3 1 2 2 0 116.372 122.141 -5.769 0.510 0.672
C1 C2 #6 C5 1 2 37 1 119.903 116.064 3.839 0.227 0.721
C3 C2 #6 C5 2 2 37 1 123.720 117.508 6.212 0.484 0.598
C2 C3 #7 C4 2 2 1 0 117.423 122.141 -4.718 0.339 0.672
C2 C3 #7 H3 2 2 5 0 123.543 121.004 2.539 0.074 0.535
C4 C3 #7 H3 1 2 5 0 119.031 120.108 -1.077 0.011 0.446
S1 C4 #8 C3 18 1 2 0 103.885 105.110 -1.225 0.039 1.188
S1 C4 #8 H41 18 1 5 0 109.144 106.855 2.289 0.075 0.663
S1 C4 #8 H42 18 1 5 0 109.259 106.855 2.404 0.083 0.663
C3 C4 #8 H41 2 1 5 0 111.695 110.292 1.403 0.027 0.632
C3 C4 #8 H42 2 1 5 0 111.501 110.292 1.209 0.020 0.632
H41 C4 #8 H42 5 1 5 0 111.074 108.836 2.238 0.056 0.516
C10 C5 #9 C2 37 37 2 1 121.018 119.695 1.323 0.027 0.712
C10 C5 #9 C6 37 37 37 0 118.034 119.977 -1.943 0.056 0.669
C2 C5 #9 C6 2 37 37 1 120.929 119.695 1.234 0.024 0.712
C5 C6 #10 C7 37 37 37 0 121.037 119.977 1.060 0.016 0.669
C5 C6 #10 H6 37 37 5 0 120.799 120.571 0.228 0.001 0.563
C7 C6 #10 H6 37 37 5 0 118.155 120.571 -2.416 0.073 0.563
C6 C7 #11 C8 37 37 37 0 120.079 119.977 0.102 0.000 0.669
C6 C7 #11 H7 37 37 5 0 119.926 120.571 -0.645 0.005 0.563
C8 C7 #11 H7 37 37 5 0 119.994 120.571 -0.577 0.004 0.563
C7 C8 #12 C9 37 37 37 0 119.726 119.977 -0.251 0.001 0.669
C7 C8 #12 H8 37 37 5 0 120.139 120.571 -0.432 0.002 0.563
C9 C8 #12 H8 37 37 5 0 120.134 120.571 -0.437 0.002 0.563
C10 C9 #13 C8 37 37 37 0 120.162 119.977 0.185 0.001 0.669
C10 C9 #13 H9 37 37 5 0 119.915 120.571 -0.656 0.005 0.563
C8 C9 #13 H9 37 37 5 0 119.923 120.571 -0.648 0.005 0.563
TOTAL ANGLE STRAIN ENERGY = 3.1574
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 121.263 0.339 0.001 0.000 0.404
O2 S1 #1 O1 32 18 32 0 121.263 0.339 0.001 0.000 0.404
O1 S1 #1 C1 32 18 1 0 108.788 1.722 0.001 0.002 0.390
C1 S1 #1 O1 1 18 32 0 108.788 1.722 0.017 -0.007 -0.091
O1 S1 #1 C4 32 18 1 0 108.654 1.588 0.001 0.002 0.390
C4 S1 #1 O1 1 18 32 0 108.654 1.588 0.014 -0.005 -0.091
O2 S1 #1 C1 32 18 1 0 108.781 1.715 0.001 0.002 0.390
C1 S1 #1 O2 1 18 32 0 108.781 1.715 0.017 -0.007 -0.091
O2 S1 #1 C4 32 18 1 0 108.725 1.659 0.001 0.002 0.390
C4 S1 #1 O2 1 18 32 0 108.725 1.659 0.014 -0.005 -0.091
C1 S1 #1 C4 1 18 1 0 98.162 -3.004 0.017 -0.003 0.023
C4 S1 #1 C1 1 18 1 0 98.162 -3.004 0.014 -0.002 0.023
C5 C10 #2 C9 37 37 37 0 120.957 0.980 0.029 -0.029 -0.411
C9 C10 #2 C5 37 37 37 0 120.957 0.980 0.025 -0.025 -0.411
C5 C10 #2 H10 37 37 5 0 121.192 0.621 0.029 0.011 0.250
H10 C10 #2 C5 5 37 37 0 121.192 0.621 0.003 0.001 0.279
C9 C10 #2 H10 37 37 5 0 117.843 -2.728 0.025 -0.042 0.250
H10 C10 #2 C9 5 37 37 0 117.843 -2.728 0.003 -0.006 0.279
S1 C1 #5 C2 18 1 2 0 103.980 -1.130 0.017 -0.024 0.500
C2 C1 #5 S1 2 1 18 0 103.980 -1.130 0.022 -0.019 0.300
S1 C1 #5 H11 18 1 5 0 108.588 1.733 0.017 0.016 0.218
H11 C1 #5 S1 5 1 18 0 108.588 1.733 0.000 0.000 0.121
S1 C1 #5 H12 18 1 5 0 107.897 1.042 0.017 0.009 0.218
H12 C1 #5 S1 5 1 18 0 107.897 1.042 0.000 0.000 0.121
C2 C1 #5 H11 2 1 5 0 112.204 1.912 0.022 0.025 0.234
H11 C1 #5 C2 5 1 2 0 112.204 1.912 0.000 0.000 0.088
C2 C1 #5 H12 2 1 5 0 112.566 2.274 0.022 0.030 0.234
H12 C1 #5 C2 5 1 2 0 112.566 2.274 0.000 0.000 0.088
H11 C1 #5 H12 5 1 5 0 111.191 2.355 0.000 0.000 0.115
H12 C1 #5 H11 5 1 5 0 111.191 2.355 0.000 0.000 0.115
C1 C2 #6 C3 1 2 2 0 116.372 -5.769 0.022 -0.065 0.203
C3 C2 #6 C1 2 2 1 0 116.372 -5.769 0.012 -0.035 0.207
C1 C2 #6 C5 1 2 37 2 119.903 3.839 0.022 0.053 0.246
C5 C2 #6 C1 37 2 1 2 119.903 3.839 0.026 0.065 0.260
C3 C2 #6 C5 2 2 37 2 123.720 6.212 0.012 0.026 0.143
C5 C2 #6 C3 37 2 2 2 123.720 6.212 0.026 0.069 0.172
C2 C3 #7 C4 2 2 1 0 117.423 -4.718 0.012 -0.028 0.207
C4 C3 #7 C2 1 2 2 0 117.423 -4.718 0.013 -0.032 0.203
C2 C3 #7 H3 2 2 5 0 123.543 2.539 0.012 0.015 0.207
H3 C3 #7 C2 5 2 2 0 123.543 2.539 0.001 0.001 0.157
C4 C3 #7 H3 1 2 5 0 119.031 -1.077 0.013 -0.008 0.215
H3 C3 #7 C4 5 2 1 0 119.031 -1.077 0.001 0.000 0.128
S1 C4 #8 C3 18 1 2 0 103.885 -1.225 0.014 -0.022 0.500
C3 C4 #8 S1 2 1 18 0 103.885 -1.225 0.013 -0.012 0.300
S1 C4 #8 H41 18 1 5 0 109.144 2.289 0.014 0.018 0.218
H41 C4 #8 S1 5 1 18 0 109.144 2.289 -0.001 -0.001 0.121
S1 C4 #8 H42 18 1 5 0 109.259 2.404 0.014 0.019 0.218
H42 C4 #8 S1 5 1 18 0 109.259 2.404 -0.001 -0.001 0.121
C3 C4 #8 H41 2 1 5 0 111.695 1.403 0.013 0.011 0.234
H41 C4 #8 C3 5 1 2 0 111.695 1.403 -0.001 0.000 0.088
C3 C4 #8 H42 2 1 5 0 111.501 1.209 0.013 0.009 0.234
H42 C4 #8 C3 5 1 2 0 111.501 1.209 -0.001 0.000 0.088
H41 C4 #8 H42 5 1 5 0 111.074 2.238 -0.001 -0.001 0.115
H42 C4 #8 H41 5 1 5 0 111.074 2.238 -0.001 -0.001 0.115
C10 C5 #9 C2 37 37 2 1 121.018 1.323 0.029 0.022 0.235
C2 C5 #9 C10 2 37 37 1 121.018 1.323 0.026 0.028 0.321
C10 C5 #9 C6 37 37 37 0 118.034 -1.943 0.029 0.058 -0.411
C6 C5 #9 C10 37 37 37 0 118.034 -1.943 0.030 0.060 -0.411
C2 C5 #9 C6 2 37 37 1 120.929 1.234 0.026 0.026 0.321
C6 C5 #9 C2 37 37 2 1 120.929 1.234 0.030 0.022 0.235
C5 C6 #10 C7 37 37 37 0 121.037 1.060 0.030 -0.033 -0.411
C7 C6 #10 C5 37 37 37 0 121.037 1.060 0.024 -0.026 -0.411
C5 C6 #10 H6 37 37 5 0 120.799 0.228 0.030 0.004 0.250
H6 C6 #10 C5 5 37 37 0 120.799 0.228 0.004 0.001 0.279
C7 C6 #10 H6 37 37 5 0 118.155 -2.416 0.024 -0.037 0.250
H6 C6 #10 C7 5 37 37 0 118.155 -2.416 0.004 -0.006 0.279
C6 C7 #11 C8 37 37 37 0 120.079 0.102 0.024 -0.003 -0.411
C8 C7 #11 C6 37 37 37 0 120.079 0.102 0.017 -0.002 -0.411
C6 C7 #11 H7 37 37 5 0 119.926 -0.645 0.024 -0.010 0.250
H7 C7 #11 C6 5 37 37 0 119.926 -0.645 0.003 -0.001 0.279
C8 C7 #11 H7 37 37 5 0 119.994 -0.577 0.017 -0.006 0.250
H7 C7 #11 C8 5 37 37 0 119.994 -0.577 0.003 -0.001 0.279
C7 C8 #12 C9 37 37 37 0 119.726 -0.251 0.017 0.005 -0.411
C9 C8 #12 C7 37 37 37 0 119.726 -0.251 0.018 0.005 -0.411
C7 C8 #12 H8 37 37 5 0 120.139 -0.432 0.017 -0.005 0.250
H8 C8 #12 C7 5 37 37 0 120.139 -0.432 0.003 -0.001 0.279
C9 C8 #12 H8 37 37 5 0 120.134 -0.437 0.018 -0.005 0.250
H8 C8 #12 C9 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279
C10 C9 #13 C8 37 37 37 0 120.162 0.185 0.025 -0.005 -0.411
C8 C9 #13 C10 37 37 37 0 120.162 0.185 0.018 -0.003 -0.411
C10 C9 #13 H9 37 37 5 0 119.915 -0.656 0.025 -0.010 0.250
H9 C9 #13 C10 5 37 37 0 119.915 -0.656 0.003 -0.002 0.279
C8 C9 #13 H9 37 37 5 0 119.923 -0.648 0.018 -0.007 0.250
H9 C9 #13 C8 5 37 37 0 119.923 -0.648 0.003 -0.001 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0725
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C5 C10 C9 H10 #23 37 37 37 5 -0.929 0.000 0.015
C5 C10 H10 C9 #13 37 37 5 37 0.931 0.000 0.015
C9 C10 H10 C5 #9 37 37 5 37 -0.901 0.000 0.015
C1 C2 C3 C5 #9 1 2 2 37 -0.733 0.000 0.032
C1 C2 C5 C3 #7 1 2 37 2 0.758 0.000 0.032
C3 C2 C5 C1 #5 2 2 37 1 -0.790 0.000 0.032
C2 C3 C4 H3 #16 2 2 1 5 -0.531 0.000 0.013
C2 C3 H3 C4 #8 2 2 5 1 0.566 0.000 0.013
C4 C3 H3 C2 #6 1 2 5 2 -0.539 0.000 0.013
C10 C5 C2 C6 #10 37 37 2 37 1.380 0.001 0.031
C10 C5 C6 C2 #6 37 37 37 2 -1.340 0.001 0.031
C2 C5 C6 C10 #2 2 37 37 37 1.379 0.001 0.031
C5 C6 C7 H6 #19 37 37 37 5 -0.907 0.000 0.015
C5 C6 H6 C7 #11 37 37 5 37 0.905 0.000 0.015
C7 C6 H6 C5 #9 37 37 5 37 -0.882 0.000 0.015
C6 C7 C8 H7 #20 37 37 37 5 -0.282 0.000 0.015
C6 C7 H7 C8 #12 37 37 5 37 0.281 0.000 0.015
C8 C7 H7 C6 #10 37 37 5 37 -0.281 0.000 0.015
C7 C8 C9 H8 #21 37 37 37 5 -0.125 0.000 0.015
C7 C8 H8 C9 #13 37 37 5 37 0.126 0.000 0.015
C9 C8 H8 C7 #11 37 37 5 37 -0.126 0.000 0.015
C10 C9 C8 H9 #22 37 37 37 5 -0.098 0.000 0.015
C10 C9 H9 C8 #12 37 37 5 37 0.098 0.000 0.015
C8 C9 H9 C10 #2 37 37 5 37 -0.098 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0070
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #5 C2 #6 C3 18 1 2 2 5 3.515 -0.645 0.000 0.000 -0.650
S1 C1 #5 C2 #6 C5 18 1 2 37 2 -177.330 0.000 0.000 0.000 0.000
S1 C4 #8 C3 #7 C2 18 1 2 2 5 -1.877 -0.648 0.000 0.000 -0.650
S1 C4 #8 C3 #7 H3 18 1 2 5 0 178.731 0.000 0.000 0.000 0.000
C10 C5 #9 C2 #6 C1 37 37 2 1 1 -33.434 0.864 0.000 2.952 -0.079
C10 C5 #9 C2 #6 C3 37 37 2 2 1 145.655 0.757 0.000 1.542 0.434
C10 C5 #9 C6 #10 C7 37 37 37 37 0 -0.608 0.001 0.000 7.000 0.000
C10 C5 #9 C6 #10 H6 37 37 37 5 0 178.335 0.006 0.000 7.000 0.000
C10 C9 #13 C8 #12 C7 37 37 37 37 0 -0.077 0.000 0.000 7.000 0.000
C10 C9 #13 C8 #12 H8 37 37 37 5 0 -179.932 0.000 0.000 7.000 0.000
O1 S1 #1 C1 #5 C2 32 18 1 2 0 109.018 0.092 0.000 0.000 0.100
O1 S1 #1 C1 #5 H11 32 18 1 5 0 -10.625 0.379 0.000 0.585 0.388
O1 S1 #1 C1 #5 H12 32 18 1 5 0 -131.247 0.686 0.000 0.585 0.388
O1 S1 #1 C4 #8 C3 32 18 1 2 0 -109.651 0.093 0.000 0.000 0.100
O1 S1 #1 C4 #8 H41 32 18 1 5 0 9.617 0.380 0.000 0.585 0.388
O1 S1 #1 C4 #8 H42 32 18 1 5 0 131.251 0.686 0.000 0.585 0.388
O2 S1 #1 C1 #5 C2 32 18 1 2 0 -116.980 0.099 0.000 0.000 0.100
O2 S1 #1 C1 #5 H11 32 18 1 5 0 123.376 0.793 0.000 0.585 0.388
O2 S1 #1 C1 #5 H12 32 18 1 5 0 2.754 0.387 0.000 0.585 0.388
O2 S1 #1 C4 #8 C3 32 18 1 2 0 116.498 0.099 0.000 0.000 0.100
O2 S1 #1 C4 #8 H41 32 18 1 5 0 -124.233 0.783 0.000 0.585 0.388
O2 S1 #1 C4 #8 H42 32 18 1 5 0 -2.600 0.387 0.000 0.585 0.388
C1 S1 #1 C4 #8 C3 1 18 1 2 5 3.417 0.111 0.000 0.000 0.112
C1 S1 #1 C4 #8 H41 1 18 1 5 0 122.685 0.000 0.000 0.000 0.000
C1 S1 #1 C4 #8 H42 1 18 1 5 0 -115.681 0.000 0.000 0.000 0.000
C1 C2 #6 C3 #7 C4 1 2 2 1 5 -1.135 0.005 0.000 12.000 0.000
C1 C2 #6 C3 #7 H3 1 2 2 5 0 178.228 0.011 0.000 12.000 0.000
C1 C2 #6 C5 #9 C6 1 2 37 37 1 144.957 0.923 0.000 2.952 -0.079
C2 C1 #5 S1 #1 C4 2 1 18 1 5 -3.943 0.111 0.000 0.000 0.112
C2 C3 #7 C4 #8 H41 2 2 1 5 0 -119.388 -0.719 0.501 -0.410 -0.535
C2 C3 #7 C4 #8 H42 2 2 1 5 0 115.676 -0.719 0.501 -0.410 -0.535
C2 C5 #9 C10 #2 C9 2 37 37 37 0 179.106 0.002 0.000 7.000 0.000
C2 C5 #9 C10 #2 H10 2 37 37 5 0 -1.980 0.008 0.000 7.000 0.000
C2 C5 #9 C6 #10 C7 2 37 37 37 0 -179.046 0.002 0.000 7.000 0.000
C2 C5 #9 C6 #10 H6 2 37 37 5 0 -0.103 0.000 0.000 7.000 0.000
C3 C2 #6 C1 #5 H11 2 2 1 5 0 120.672 -0.715 0.501 -0.410 -0.535
C3 C2 #6 C1 #5 H12 2 2 1 5 0 -112.998 -0.712 0.501 -0.410 -0.535
C3 C2 #6 C5 #9 C6 2 2 37 37 1 -35.954 0.682 0.000 1.542 0.434
C4 S1 #1 C1 #5 H11 1 18 1 5 0 -123.587 0.000 0.000 0.000 0.000
C4 S1 #1 C1 #5 H12 1 18 1 5 0 115.791 0.000 0.000 0.000 0.000
C4 C3 #7 C2 #6 C5 1 2 2 37 0 179.747 0.000 0.000 12.000 0.000
C5 C10 #2 C9 #13 C8 37 37 37 37 0 -0.337 0.000 0.000 7.000 0.000
C5 C10 #2 C9 #13 H9 37 37 37 5 0 179.550 0.000 0.000 7.000 0.000
C5 C2 #6 C1 #5 H11 37 2 1 5 2 -60.174 0.000 0.000 0.000 0.000
C5 C2 #6 C1 #5 H12 37 2 1 5 2 66.156 0.000 0.000 0.000 0.000
C5 C2 #6 C3 #7 H3 37 2 2 5 0 -0.891 0.003 0.000 12.000 0.000
C5 C6 #10 C7 #11 C8 37 37 37 37 0 0.213 0.000 0.000 7.000 0.000
C5 C6 #10 C7 #11 H7 37 37 37 5 0 179.888 0.000 0.000 7.000 0.000
C6 C5 #9 C10 #2 C9 37 37 37 37 0 0.669 0.001 0.000 7.000 0.000
C6 C5 #9 C10 #2 H10 37 37 37 5 0 179.583 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 C9 37 37 37 37 0 0.138 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 H8 37 37 37 5 0 179.993 0.000 0.000 7.000 0.000
C7 C8 #12 C9 #13 H9 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000
C8 C7 #11 C6 #10 H6 37 37 37 5 0 -178.757 0.003 0.000 7.000 0.000
C8 C9 #13 C10 #2 H10 37 37 37 5 0 -179.286 0.001 0.000 7.000 0.000
C9 C8 #12 C7 #11 H7 37 37 37 5 0 -179.537 0.000 0.000 7.000 0.000
H3 C3 #7 C4 #8 H41 5 2 1 5 0 61.219 -0.562 -0.523 -0.228 0.208
H3 C3 #7 C4 #8 H42 5 2 1 5 0 -63.717 -0.559 -0.523 -0.228 0.208
H6 C6 #10 C7 #11 H7 5 37 37 5 0 0.918 0.002 0.000 7.000 0.000
H7 C7 #11 C8 #12 H8 5 37 37 5 0 0.318 0.000 0.000 7.000 0.000
H8 C8 #12 C9 #13 H9 5 37 37 5 0 0.181 0.000 0.000 7.000 0.000
H9 C9 #13 C10 #2 H10 5 37 37 5 0 0.601 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.0817
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
59.421 18.370 38.273 -19.903 37.825 3.226
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C10 #2 S1 #1 4.729 -0.084 0.021 -0.104 -11.358 4.100 0.133
C1 #5 C10 #2 3.036 1.130 2.024 -0.894 -2.947 4.075 0.067
C2 #6 O1 #3 3.491 0.012 0.303 -0.290 7.617 3.955 0.064
C2 #6 O2 #4 3.563 -0.018 0.236 -0.254 7.464 3.955 0.064
C3 #7 C10 #2 3.686 0.021 0.335 -0.314 2.882 4.193 0.068
C3 #7 O1 #3 3.485 0.015 0.308 -0.293 13.196 3.955 0.064
C3 #7 O2 #4 3.549 -0.012 0.248 -0.261 12.965 3.955 0.064
C5 #9 S1 #1 4.027 -0.132 0.168 -0.300 1.890 4.100 0.133
C5 #9 C4 #8 3.828 -0.054 0.146 -0.200 0.444 4.075 0.067
C6 #10 C1 #5 3.795 -0.049 0.163 -0.212 -2.365 4.075 0.067
C6 #10 C3 #7 3.030 1.675 2.783 -1.108 3.496 4.193 0.068
C6 #10 C4 #8 4.484 -0.052 0.019 -0.071 -2.674 4.075 0.067
C7 #11 C10 #2 2.785 4.103 5.999 -1.896 1.977 4.193 0.068
C7 #11 C2 #6 3.792 -0.023 0.238 -0.261 1.620 4.193 0.068
C7 #11 C3 #7 4.404 -0.062 0.036 -0.098 3.223 4.193 0.068
C8 #12 C2 #6 4.294 -0.066 0.050 -0.116 1.910 4.193 0.068
C8 #12 C5 #9 2.819 3.634 5.385 -1.752 -0.370 4.193 0.068
C9 #13 C1 #5 4.403 -0.056 0.024 -0.080 -2.722 4.075 0.067
C9 #13 C2 #6 3.791 -0.023 0.238 -0.261 1.620 4.193 0.068
C9 #13 C6 #10 2.782 4.134 6.039 -1.905 1.978 4.193 0.068
H11 #14 C10 #2 3.253 0.029 0.162 -0.133 0.000 3.793 0.025
H11 #14 O1 #3 2.636 0.293 0.631 -0.338 0.000 3.368 0.034
H11 #14 O2 #4 3.363 -0.034 0.035 -0.070 0.000 3.368 0.034
H11 #14 C3 #7 3.169 0.061 0.219 -0.158 0.000 3.793 0.025
H11 #14 C4 #8 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028
H11 #14 C5 #9 2.899 0.296 0.576 -0.280 0.000 3.793 0.025
H11 #14 C6 #10 3.977 -0.023 0.013 -0.036 0.000 3.793 0.025
H12 #15 C10 #2 2.946 0.235 0.488 -0.253 0.000 3.793 0.025
H12 #15 O1 #3 3.401 -0.034 0.030 -0.065 0.000 3.368 0.034
H12 #15 O2 #4 2.614 0.333 0.689 -0.357 0.000 3.368 0.034
H12 #15 C3 #7 3.126 0.083 0.256 -0.173 0.000 3.793 0.025
H12 #15 C4 #8 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028
H12 #15 C5 #9 2.946 0.235 0.488 -0.253 0.000 3.793 0.025
H3 #16 S1 #1 3.633 -0.054 0.056 -0.110 11.053 3.643 0.054
H3 #16 C10 #2 4.061 -0.021 0.010 -0.031 -1.817 3.793 0.025
H3 #16 C1 #5 3.448 -0.026 0.048 -0.074 2.599 3.599 0.028
H3 #16 C5 #9 2.781 0.509 0.875 -0.366 0.375 3.793 0.025
H3 #16 C6 #10 2.863 0.351 0.655 -0.304 -2.565 3.793 0.025
H41 #17 O1 #3 2.639 0.288 0.623 -0.335 0.000 3.368 0.034
H41 #17 O2 #4 3.371 -0.034 0.034 -0.069 0.000 3.368 0.034
H41 #17 C1 #5 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028
H41 #17 C2 #6 3.159 0.066 0.227 -0.161 0.000 3.793 0.025
H41 #17 H3 #16 2.623 0.004 0.100 -0.097 0.000 2.970 0.022
H42 #18 O1 #3 3.412 -0.034 0.029 -0.063 0.000 3.368 0.034
H42 #18 O2 #4 2.635 0.293 0.632 -0.338 0.000 3.368 0.034
H42 #18 C1 #5 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028
H42 #18 C2 #6 3.135 0.078 0.247 -0.169 0.000 3.793 0.025
H42 #18 H3 #16 2.635 0.001 0.095 -0.094 0.000 2.970 0.022
H6 #19 C10 #2 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #19 C2 #6 2.739 0.612 1.015 -0.403 -2.232 3.793 0.025
H6 #19 C3 #7 2.812 0.444 0.785 -0.341 -5.016 3.793 0.025
H6 #19 C8 #12 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H6 #19 C9 #13 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025
H6 #19 H3 #16 2.413 0.097 0.263 -0.166 3.034 2.970 0.022
H7 #20 C10 #2 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H7 #20 C5 #9 3.421 -0.007 0.089 -0.096 0.306 3.793 0.025
H7 #20 C9 #13 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H7 #20 H6 #19 2.454 0.069 0.218 -0.149 2.238 2.970 0.022
H8 #21 C10 #2 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025
H8 #21 C5 #9 3.906 -0.024 0.017 -0.041 0.358 3.793 0.025
H8 #21 C6 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H8 #21 H7 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H9 #22 C5 #9 3.419 -0.007 0.090 -0.097 0.306 3.793 0.025
H9 #22 C6 #10 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025
H9 #22 C7 #11 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H9 #22 H8 #21 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H10 #23 C1 #5 2.771 0.304 0.610 -0.305 4.297 3.599 0.028
H10 #23 C2 #6 2.746 0.593 0.989 -0.396 -2.226 3.793 0.025
H10 #23 C3 #7 3.979 -0.023 0.013 -0.036 -3.563 3.793 0.025
H10 #23 C6 #10 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #23 C7 #11 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H10 #23 C8 #12 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025
H10 #23 H11 #14 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022
H10 #23 H12 #15 2.317 0.192 0.408 -0.216 0.000 2.970 0.022
H10 #23 H9 #22 2.449 0.072 0.223 -0.151 2.243 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
CALCIUM FORMATE (NEUTRON STUDY, ALPHA FORM) 981051406
New Structure Name/Conformational Index: CAFORM07
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 CO2M O3 #2 O2CM O4 #3 O2CM H2 #4 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 41 O3 #2 32 O4 #3 32 H2 #4 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 O3 #2 -0.500 O4 #3 -0.500 H2 #4 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 1.020 O3 #2 -0.900 O4 #3 -0.900 H2 #4 -0.220
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 0.01281
Bond Stretching 0.00295
Angle Bending 0.01574
Out-of-Plane Bending 0.00000
Stretch-Bend -0.00588
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 0.00000
vdW Attraction 0.00000
Net vdW 0.00000
Electrostatic 0.00000
RMS gradient = 2.24E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 O3 #2 41 32 0 1.260 1.261 -0.001 0.001 9.756
C2 #1 O4 #3 41 32 0 1.260 1.261 -0.001 0.001 9.756
C2 #1 H2 #4 41 5 0 1.142 1.144 -0.002 0.001 3.256
TOTAL BOND STRAIN ENERGY = 0.0030
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O3 C2 #1 O4 32 41 32 0 131.017 130.600 0.417 0.004 1.181
O3 C2 #1 H2 32 41 5 0 114.494 113.960 0.534 0.006 0.912
O4 C2 #1 H2 32 41 5 0 114.489 113.960 0.529 0.006 0.912
TOTAL ANGLE STRAIN ENERGY = 0.0157
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O3 C2 #1 O4 32 41 32 0 131.017 0.417 -0.001 -0.001 0.652
O4 C2 #1 O3 32 41 32 0 131.017 0.417 -0.001 -0.001 0.652
O3 C2 #1 H2 32 41 5 0 114.494 0.534 -0.001 -0.002 0.852
H2 C2 #1 O3 5 41 32 0 114.494 0.534 -0.002 -0.001 0.276
O4 C2 #1 H2 32 41 5 0 114.489 0.529 -0.001 -0.001 0.852
H2 C2 #1 O4 5 41 32 0 114.489 0.529 -0.002 -0.001 0.276
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0059
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 C2 O4 H2 #4 32 41 32 5 0.000 0.000 0.158
O3 C2 H2 O4 #3 32 41 5 32 0.000 0.000 0.158
O4 C2 H2 O3 #2 32 41 5 32 0.000 0.000 0.158
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
0.000 0.000 0.000 0.000 0.000 0.000
NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
6-PHENYL-1,3,2,4,5-DIOXADITHIAZINE-2,2,4,4-TETROXIDE 981051406
New Structure Name/Conformational Index: CAGREH10
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 3
PI PAIR ON O OR S 4
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO4 S2 #2 SO3 O1 #3 OSO3 O2 #4 OSO3
O3 #5 O2S O4 #6 O2S O5 #7 O2S O6 #8 O2S
N1 #9 N=C C1 #10 C=N C2 #11 CB C3 #12 CB
C4 #13 CB C5 #14 CB C6 #15 CB C7 #16 CB
H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 S2 #2 18 O1 #3 6 O2 #4 6
O3 #5 32 O4 #6 32 O5 #7 32 O6 #8 32
N1 #9 9 C1 #10 3 C2 #11 37 C3 #12 37
C4 #13 37 C5 #14 37 C6 #15 37 C7 #16 37
H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 O6 #8 0.000
N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000
C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.667 S2 #2 1.672 O1 #3 -0.334 O2 #4 -0.367
O3 #5 -0.650 O4 #6 -0.650 O5 #7 -0.650 O6 #8 -0.650
N1 #9 -0.638 C1 #10 0.514 C2 #11 0.086 C3 #12 -0.150
C4 #13 -0.150 C5 #14 -0.150 C6 #15 -0.150 C7 #16 -0.150
H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150
H7 #21 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -259.51338
Bond Stretching 3.29544
Angle Bending 6.48244
Out-of-Plane Bending 0.00491
Stretch-Bend 0.58077
Bond Torsion
Rotatable Bonds 0.00180
Ring Bonds 3.57559
Total Torsion 3.57739
Nonbonded
vdW Repulsion 46.30693
vdW Attraction -24.02815
Net vdW 22.27878
Electrostatic -295.73311
RMS gradient = 4.56E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #3 18 6 0 1.614 1.630 -0.016 0.104 5.326
S1 #1 O2 #4 18 6 0 1.591 1.630 -0.039 0.631 5.326
S1 #1 O3 #5 18 32 0 1.450 1.450 0.000 0.000 10.748
S1 #1 O4 #6 18 32 0 1.447 1.450 -0.003 0.008 10.748
S2 #2 O2 #4 18 6 0 1.590 1.630 -0.040 0.678 5.326
S2 #2 O5 #7 18 32 0 1.447 1.450 -0.003 0.008 10.748
S2 #2 O6 #8 18 32 0 1.445 1.450 -0.005 0.017 10.748
S2 #2 N1 #9 18 9 0 1.608 1.626 -0.018 0.113 4.465
O1 #3 C1 #10 6 3 0 1.336 1.355 -0.019 0.163 5.801
N1 #9 C1 #10 9 3 0 1.284 1.290 -0.006 0.024 10.077
C1 #10 C2 #11 3 37 1 1.483 1.457 0.026 0.214 4.488
C2 #11 C3 #12 37 37 0 1.402 1.374 0.028 0.304 5.573
C2 #11 C7 #16 37 37 0 1.402 1.374 0.028 0.305 5.573
C3 #12 C4 #13 37 37 0 1.397 1.374 0.023 0.195 5.573
C3 #12 H3 #17 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #13 C5 #14 37 37 0 1.393 1.374 0.019 0.145 5.573
C4 #13 H4 #18 37 5 0 1.088 1.084 0.004 0.005 5.306
C5 #14 C6 #15 37 37 0 1.394 1.374 0.020 0.150 5.573
C5 #14 H5 #19 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #15 C7 #16 37 37 0 1.397 1.374 0.023 0.208 5.573
C6 #15 H6 #20 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #16 H7 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
TOTAL BOND STRAIN ENERGY = 3.2954
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 6 18 6 0 104.538 103.052 1.486 0.092 1.922
O1 S1 #1 O3 6 18 32 0 106.650 108.063 -1.413 0.081 1.837
O1 S1 #1 O4 6 18 32 0 108.315 108.063 0.252 0.003 1.837
O2 S1 #1 O3 6 18 32 0 107.235 108.063 -0.828 0.028 1.837
O2 S1 #1 O4 6 18 32 0 109.039 108.063 0.976 0.038 1.837
O3 S1 #1 O4 32 18 32 0 120.004 120.924 -0.920 0.029 1.569
O2 S2 #2 O5 6 18 32 0 107.519 108.063 -0.544 0.012 1.837
O2 S2 #2 O6 6 18 32 0 109.152 108.063 1.089 0.047 1.837
O2 S2 #2 N1 6 18 9 0 99.521 97.446 2.075 0.178 1.916
O5 S2 #2 O6 32 18 32 0 120.766 120.924 -0.158 0.001 1.569
O5 S2 #2 N1 32 18 9 0 108.612 109.945 -1.333 0.062 1.583
O6 S2 #2 N1 32 18 9 0 109.176 109.945 -0.769 0.021 1.583
S1 O1 #3 C1 18 6 3 0 121.830 121.468 0.362 0.004 1.274
S1 O2 #4 S2 18 6 18 0 118.389 125.242 -6.853 1.439 1.334
S2 N1 #9 C1 18 9 3 0 119.716 114.743 4.973 0.631 1.205
O1 C1 #10 N1 6 3 9 0 125.071 119.478 5.593 0.840 1.275
O1 C1 #10 C2 6 3 37 1 111.618 102.881 8.737 1.270 0.808
N1 C1 #10 C2 9 3 37 1 123.305 119.569 3.736 0.297 0.997
C1 C2 #11 C3 3 37 37 1 118.780 114.475 4.305 0.314 0.798
C1 C2 #11 C7 3 37 37 1 121.958 114.475 7.483 0.928 0.798
C3 C2 #11 C7 37 37 37 0 119.263 119.977 -0.714 0.008 0.669
C2 C3 #12 C4 37 37 37 0 120.329 119.977 0.352 0.002 0.669
C2 C3 #12 H3 37 37 5 0 120.947 120.571 0.376 0.002 0.563
C4 C3 #12 H3 37 37 5 0 118.724 120.571 -1.847 0.043 0.563
C3 C4 #13 C5 37 37 37 0 120.049 119.977 0.072 0.000 0.669
C3 C4 #13 H4 37 37 5 0 119.983 120.571 -0.588 0.004 0.563
C5 C4 #13 H4 37 37 5 0 119.967 120.571 -0.604 0.005 0.563
C4 C5 #14 C6 37 37 37 0 120.025 119.977 0.048 0.000 0.669
C4 C5 #14 H5 37 37 5 0 119.970 120.571 -0.601 0.004 0.563
C6 C5 #14 H5 37 37 5 0 120.005 120.571 -0.566 0.004 0.563
C5 C6 #15 C7 37 37 37 0 120.164 119.977 0.187 0.001 0.669
C5 C6 #15 H6 37 37 5 0 119.836 120.571 -0.735 0.007 0.563
C7 C6 #15 H6 37 37 5 0 120.000 120.571 -0.571 0.004 0.563
C2 C7 #16 C6 37 37 37 0 120.170 119.977 0.193 0.001 0.669
C2 C7 #16 H7 37 37 5 0 121.630 120.571 1.059 0.014 0.563
C6 C7 #16 H7 37 37 5 0 118.201 120.571 -2.370 0.070 0.563
TOTAL ANGLE STRAIN ENERGY = 6.4824
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 6 18 6 0 104.538 1.486 -0.016 -0.005 0.088
O2 S1 #1 O1 6 18 6 0 104.538 1.486 -0.039 -0.013 0.088
O1 S1 #1 O3 6 18 32 0 106.650 -1.413 -0.016 0.007 0.123
O3 S1 #1 O1 32 18 6 0 106.650 -1.413 0.000 0.000 0.369
O1 S1 #1 O4 6 18 32 0 108.315 0.252 -0.016 -0.001 0.123
O4 S1 #1 O1 32 18 6 0 108.315 0.252 -0.003 -0.001 0.369
O2 S1 #1 O3 6 18 32 0 107.235 -0.828 -0.039 0.010 0.123
O3 S1 #1 O2 32 18 6 0 107.235 -0.828 0.000 0.000 0.369
O2 S1 #1 O4 6 18 32 0 109.039 0.976 -0.039 -0.012 0.123
O4 S1 #1 O2 32 18 6 0 109.039 0.976 -0.003 -0.003 0.369
O3 S1 #1 O4 32 18 32 0 120.004 -0.920 0.000 0.000 0.404
O4 S1 #1 O3 32 18 32 0 120.004 -0.920 -0.003 0.003 0.404
O2 S2 #2 O5 6 18 32 0 107.519 -0.544 -0.040 0.007 0.123
O5 S2 #2 O2 32 18 6 0 107.519 -0.544 -0.003 0.002 0.369
O2 S2 #2 O6 6 18 32 0 109.152 1.089 -0.040 -0.014 0.123
O6 S2 #2 O2 32 18 6 0 109.152 1.089 -0.005 -0.005 0.369
O2 S2 #2 N1 6 18 9 0 99.521 2.075 -0.040 -0.063 0.300
N1 S2 #2 O2 9 18 6 0 99.521 2.075 -0.018 -0.029 0.300
O5 S2 #2 O6 32 18 32 0 120.766 -0.158 -0.003 0.001 0.404
O6 S2 #2 O5 32 18 32 0 120.766 -0.158 -0.005 0.001 0.404
O5 S2 #2 N1 32 18 9 0 108.612 -1.333 -0.003 0.003 0.300
N1 S2 #2 O5 9 18 32 0 108.612 -1.333 -0.018 0.018 0.300
O6 S2 #2 N1 32 18 9 0 109.176 -0.769 -0.005 0.003 0.300
N1 S2 #2 O6 9 18 32 0 109.176 -0.769 -0.018 0.011 0.300
S1 O1 #3 C1 18 6 3 0 121.830 0.362 -0.016 -0.007 0.500
C1 O1 #3 S1 3 6 18 0 121.830 0.362 -0.019 -0.005 0.300
S1 O2 #4 S2 18 6 18 0 118.389 -6.853 -0.039 0.336 0.500
S2 O2 #4 S1 18 6 18 0 118.389 -6.853 -0.040 0.348 0.500
S2 N1 #9 C1 18 9 3 0 119.716 4.973 -0.018 -0.115 0.500
C1 N1 #9 S2 3 9 18 0 119.716 4.973 -0.006 -0.021 0.300
O1 C1 #10 N1 6 3 9 0 125.071 5.593 -0.019 -0.082 0.300
N1 C1 #10 O1 9 3 6 0 125.071 5.593 -0.006 -0.024 0.300
O1 C1 #10 C2 6 3 37 2 111.618 8.737 -0.019 -0.149 0.350
C2 C1 #10 O1 37 3 6 2 111.618 8.737 0.026 0.102 0.175
N1 C1 #10 C2 9 3 37 2 123.305 3.736 -0.006 -0.016 0.300
C2 C1 #10 N1 37 3 9 2 123.305 3.736 0.026 0.074 0.300
C1 C2 #11 C3 3 37 37 1 118.780 4.305 0.026 0.051 0.179
C3 C2 #11 C1 37 37 3 1 118.780 4.305 0.028 0.066 0.217
C1 C2 #11 C7 3 37 37 1 121.958 7.483 0.026 0.089 0.179
C7 C2 #11 C1 37 37 3 1 121.958 7.483 0.028 0.116 0.217
C3 C2 #11 C7 37 37 37 0 119.263 -0.714 0.028 0.021 -0.411
C7 C2 #11 C3 37 37 37 0 119.263 -0.714 0.028 0.021 -0.411
C2 C3 #12 C4 37 37 37 0 120.329 0.352 0.028 -0.010 -0.411
C4 C3 #12 C2 37 37 37 0 120.329 0.352 0.023 -0.008 -0.411
C2 C3 #12 H3 37 37 5 0 120.947 0.376 0.028 0.007 0.250
H3 C3 #12 C2 5 37 37 0 120.947 0.376 0.004 0.001 0.279
C4 C3 #12 H3 37 37 5 0 118.724 -1.847 0.023 -0.026 0.250
H3 C3 #12 C4 5 37 37 0 118.724 -1.847 0.004 -0.006 0.279
C3 C4 #13 C5 37 37 37 0 120.049 0.072 0.023 -0.002 -0.411
C5 C4 #13 C3 37 37 37 0 120.049 0.072 0.019 -0.001 -0.411
C3 C4 #13 H4 37 37 5 0 119.983 -0.588 0.023 -0.008 0.250
H4 C4 #13 C3 5 37 37 0 119.983 -0.588 0.004 -0.002 0.279
C5 C4 #13 H4 37 37 5 0 119.967 -0.604 0.019 -0.007 0.250
H4 C4 #13 C5 5 37 37 0 119.967 -0.604 0.004 -0.002 0.279
C4 C5 #14 C6 37 37 37 0 120.025 0.048 0.019 -0.001 -0.411
C6 C5 #14 C4 37 37 37 0 120.025 0.048 0.020 -0.001 -0.411
C4 C5 #14 H5 37 37 5 0 119.970 -0.601 0.019 -0.007 0.250
H5 C5 #14 C4 5 37 37 0 119.970 -0.601 0.004 -0.002 0.279
C6 C5 #14 H5 37 37 5 0 120.005 -0.566 0.020 -0.007 0.250
H5 C5 #14 C6 5 37 37 0 120.005 -0.566 0.004 -0.001 0.279
C5 C6 #15 C7 37 37 37 0 120.164 0.187 0.020 -0.004 -0.411
C7 C6 #15 C5 37 37 37 0 120.164 0.187 0.023 -0.005 -0.411
C5 C6 #15 H6 37 37 5 0 119.836 -0.735 0.020 -0.009 0.250
H6 C6 #15 C5 5 37 37 0 119.836 -0.735 0.004 -0.002 0.279
C7 C6 #15 H6 37 37 5 0 120.000 -0.571 0.023 -0.008 0.250
H6 C6 #15 C7 5 37 37 0 120.000 -0.571 0.004 -0.002 0.279
C2 C7 #16 C6 37 37 37 0 120.170 0.193 0.028 -0.006 -0.411
C6 C7 #16 C2 37 37 37 0 120.170 0.193 0.023 -0.005 -0.411
C2 C7 #16 H7 37 37 5 0 121.630 1.059 0.028 0.019 0.250
H7 C7 #16 C2 5 37 37 0 121.630 1.059 0.003 0.002 0.279
C6 C7 #16 H7 37 37 5 0 118.201 -2.370 0.023 -0.035 0.250
H7 C7 #16 C6 5 37 37 0 118.201 -2.370 0.003 -0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5808
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 C2 #11 6 3 9 37 0.793 0.002 0.130
O1 C1 C2 N1 #9 6 3 37 9 -0.698 0.001 0.130
N1 C1 C2 O1 #3 9 3 37 6 0.776 0.002 0.130
C1 C2 C3 C7 #16 3 37 37 37 0.060 0.000 0.027
C1 C2 C7 C3 #12 3 37 37 37 -0.062 0.000 0.027
C3 C2 C7 C1 #10 37 37 37 3 0.060 0.000 0.027
C2 C3 C4 H3 #17 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #13 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #11 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #18 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #14 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #12 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #19 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #15 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #13 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #20 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #16 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #14 37 37 5 37 0.000 0.000 0.015
C2 C7 C6 H7 #21 37 37 37 5 -0.080 0.000 0.015
C2 C7 H7 C6 #15 37 37 5 37 0.082 0.000 0.015
C6 C7 H7 C2 #11 37 37 5 37 -0.079 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 O1 #3 C1 #10 N1 18 6 3 9 0 27.746 1.192 0.000 5.500 0.000
S1 O1 #3 C1 #10 C2 18 6 3 37 2 -151.401 1.260 0.000 5.500 0.000
S1 O2 #4 S2 #2 O5 18 6 18 32 0 171.767 0.005 0.000 0.000 0.100
S1 O2 #4 S2 #2 O6 18 6 18 32 0 -55.587 0.001 0.000 0.000 0.100
S1 O2 #4 S2 #2 N1 18 6 18 9 0 58.669 0.000 0.000 0.000 0.100
S2 O2 #4 S1 #1 O1 18 6 18 6 0 -31.534 0.046 0.000 0.000 0.100
S2 O2 #4 S1 #1 O3 18 6 18 32 0 -144.511 0.064 0.000 0.000 0.100
S2 O2 #4 S1 #1 O4 18 6 18 32 0 84.119 0.035 0.000 0.000 0.100
S2 N1 #9 C1 #10 O1 18 9 3 6 0 9.098 0.400 0.000 16.000 0.000
S2 N1 #9 C1 #10 C2 18 9 3 37 0 -171.851 0.321 0.000 16.000 0.000
O1 C1 #10 C2 #11 C3 6 3 37 37 1 178.747 0.001 0.000 1.743 0.000
O1 C1 #10 C2 #11 C7 6 3 37 37 1 -1.182 0.001 0.000 1.743 0.000
O2 S1 #1 O1 #3 C1 6 18 6 3 0 -14.634 0.086 0.000 0.000 0.100
O2 S2 #2 N1 #9 C1 6 18 9 3 0 -48.333 0.000 0.000 0.000 0.000
O3 S1 #1 O1 #3 C1 32 18 6 3 0 98.760 0.072 0.000 0.000 0.100
O4 S1 #1 O1 #3 C1 32 18 6 3 0 -130.790 0.092 0.000 0.000 0.100
O5 S2 #2 N1 #9 C1 32 18 9 3 0 -160.577 0.000 0.000 0.000 0.000
O6 S2 #2 N1 #9 C1 32 18 9 3 0 65.905 0.000 0.000 0.000 0.000
N1 C1 #10 C2 #11 C3 9 3 37 37 1 -0.418 0.000 0.000 2.500 0.000
N1 C1 #10 C2 #11 C7 9 3 37 37 1 179.653 0.000 0.000 2.500 0.000
C1 C2 #11 C3 #12 C4 3 37 37 37 0 -179.881 0.000 0.000 7.000 0.000
C1 C2 #11 C3 #12 H3 3 37 37 5 0 0.147 0.000 0.000 7.000 0.000
C1 C2 #11 C7 #16 C6 3 37 37 37 0 179.877 0.000 0.000 7.000 0.000
C1 C2 #11 C7 #16 H7 3 37 37 5 0 -0.217 0.000 0.000 7.000 0.000
C2 C3 #12 C4 #13 C5 37 37 37 37 0 -0.009 0.000 0.000 7.000 0.000
C2 C3 #12 C4 #13 H4 37 37 37 5 0 -179.976 0.000 0.000 7.000 0.000
C2 C7 #16 C6 #15 C5 37 37 37 37 0 0.012 0.000 0.000 7.000 0.000
C2 C7 #16 C6 #15 H6 37 37 37 5 0 179.992 0.000 0.000 7.000 0.000
C3 C2 #11 C7 #16 C6 37 37 37 37 0 -0.052 0.000 0.000 7.000 0.000
C3 C2 #11 C7 #16 H7 37 37 37 5 0 179.854 0.000 0.000 7.000 0.000
C3 C4 #13 C5 #14 C6 37 37 37 37 0 -0.031 0.000 0.000 7.000 0.000
C3 C4 #13 C5 #14 H5 37 37 37 5 0 -179.980 0.000 0.000 7.000 0.000
C4 C3 #12 C2 #11 C7 37 37 37 37 0 0.050 0.000 0.000 7.000 0.000
C4 C5 #14 C6 #15 C7 37 37 37 37 0 0.029 0.000 0.000 7.000 0.000
C4 C5 #14 C6 #15 H6 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000
C5 C4 #13 C3 #12 H3 37 37 37 5 0 179.963 0.000 0.000 7.000 0.000
C5 C6 #15 C7 #16 H7 37 37 37 5 0 -179.897 0.000 0.000 7.000 0.000
C6 C5 #14 C4 #13 H4 37 37 37 5 0 179.936 0.000 0.000 7.000 0.000
C7 C2 #11 C3 #12 H3 37 37 37 5 0 -179.922 0.000 0.000 7.000 0.000
C7 C6 #15 C5 #14 H5 37 37 37 5 0 179.978 0.000 0.000 7.000 0.000
H3 C3 #12 C4 #13 H4 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H4 C4 #13 C5 #14 H5 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000
H5 C5 #14 C6 #15 H6 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H6 C6 #15 C7 #16 H7 5 37 37 5 0 0.083 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.5774
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-273.453 22.279 46.307 -24.028 -295.733 0.002
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 S2 #2 2.871 1.926 3.581 -1.655 -47.558 3.807 0.133
O3 #5 S2 #2 3.839 -0.135 0.132 -0.267 -69.589 3.830 0.136
O4 #6 S2 #2 3.373 0.034 0.654 -0.620 -79.052 3.830 0.136
O5 #7 S1 #1 3.927 -0.132 0.098 -0.230 -67.872 3.830 0.136
O6 #8 S1 #1 3.101 0.651 1.719 -1.068 -85.661 3.830 0.136
O6 #8 O1 #3 3.128 0.044 0.417 -0.373 22.665 3.590 0.076
O6 #8 O4 #6 3.134 0.061 0.451 -0.390 44.066 3.620 0.076
N1 #9 S1 #1 2.998 1.518 3.024 -1.505 -86.926 3.899 0.137
N1 #9 O3 #5 3.870 -0.069 0.042 -0.111 35.126 3.709 0.073
N1 #9 O4 #6 3.981 -0.063 0.029 -0.092 34.163 3.709 0.073
C1 #10 O2 #4 2.768 1.503 2.544 -1.040 -16.682 3.799 0.067
C1 #10 O3 #5 3.342 0.032 0.359 -0.327 -24.519 3.823 0.068
C1 #10 O4 #6 3.592 -0.055 0.150 -0.205 -22.841 3.823 0.068
C1 #10 O5 #7 3.651 -0.062 0.122 -0.184 -22.474 3.823 0.068
C1 #10 O6 #8 3.043 0.443 1.044 -0.601 -26.896 3.823 0.068
C2 #11 S1 #1 3.817 -0.097 0.328 -0.425 9.256 4.100 0.133
C2 #11 S2 #2 3.911 -0.121 0.242 -0.363 9.060 4.100 0.133
C2 #11 O2 #4 4.202 -0.055 0.027 -0.082 -2.473 3.936 0.063
C2 #11 O3 #5 4.277 -0.054 0.023 -0.077 -4.300 3.955 0.064
C2 #11 O6 #8 4.373 -0.049 0.017 -0.067 -4.207 3.955 0.064
C3 #12 S2 #2 4.468 -0.108 0.044 -0.152 -18.430 4.100 0.133
C3 #12 O1 #3 3.623 -0.038 0.177 -0.215 3.394 3.936 0.063
C3 #12 N1 #9 2.868 1.875 3.042 -1.167 8.168 4.015 0.066
C4 #13 N1 #9 4.264 -0.059 0.030 -0.089 7.366 4.015 0.066
C4 #13 C1 #10 3.774 -0.041 0.187 -0.228 -5.020 4.095 0.067
C5 #14 C1 #10 4.285 -0.062 0.037 -0.099 -5.903 4.095 0.067
C5 #14 C2 #11 2.802 3.856 5.676 -1.820 -1.129 4.193 0.068
C6 #15 O1 #3 4.116 -0.058 0.035 -0.094 3.990 3.936 0.063
C6 #15 C1 #10 3.799 -0.047 0.172 -0.218 -4.986 4.095 0.067
C6 #15 C3 #12 2.790 4.024 5.896 -1.872 1.973 4.193 0.068
C7 #16 S1 #1 4.225 -0.128 0.091 -0.219 -19.428 4.100 0.133
C7 #16 O1 #3 2.718 2.556 3.922 -1.366 4.503 3.936 0.063
C7 #16 O3 #5 4.468 -0.045 0.013 -0.058 7.166 3.955 0.064
C7 #16 N1 #9 3.703 -0.042 0.183 -0.225 6.351 4.015 0.066
C7 #16 C4 #13 2.793 3.983 5.842 -1.859 1.971 4.193 0.068
H3 #17 S2 #2 4.090 -0.039 0.012 -0.051 20.113 3.643 0.054
H3 #17 N1 #9 2.561 0.637 1.097 -0.460 -12.170 3.489 0.031
H3 #17 C1 #10 2.701 0.479 0.853 -0.374 6.977 3.633 0.027
H3 #17 C5 #14 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #17 C6 #15 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H3 #17 C7 #16 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H4 #18 C2 #11 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025
H4 #18 C6 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H4 #18 C7 #16 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H4 #18 H3 #17 2.463 0.063 0.209 -0.146 2.230 2.970 0.022
H5 #19 C2 #11 3.890 -0.024 0.018 -0.042 1.090 3.793 0.025
H5 #19 C3 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #19 C7 #16 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H5 #19 H4 #18 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H6 #20 C2 #11 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025
H6 #20 C3 #12 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H6 #20 C4 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H6 #20 H5 #19 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H7 #21 S1 #1 3.778 -0.052 0.034 -0.085 21.698 3.643 0.054
H7 #21 O1 #3 2.417 0.812 1.367 -0.555 -6.737 3.325 0.035
H7 #21 C1 #10 2.778 0.329 0.642 -0.313 6.788 3.633 0.027
H7 #21 C3 #12 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025
H7 #21 C4 #13 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H7 #21 C5 #14 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H7 #21 H6 #20 2.455 0.068 0.217 -0.149 2.237 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
L-ALANYL-GLYCYL-GLYCINE MONOHYDRATE PEPSEQ A=3 ALA-GLY-GLY 981051406
New Structure Name/Conformational Index: CALXES20
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR+ C1 #2 CR C2 #3 CR C3 #4 C=ON
O1 #5 O=CN N2 #6 NC=O C4 #7 CR C5 #8 C=ON
O2 #9 O=CN N3 #10 NC=O C6 #11 CR C7 #12 CO2M
O3 #13 O2CM O4 #14 O2CM H1 #15 HNR+ H2 #16 HNR+
H3 #17 HNR+ H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HNCO H9 #23 HC H10 #24 HC
H11 #25 HNCO H12 #26 HC H13 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 34 C1 #2 1 C2 #3 1 C3 #4 3
O1 #5 7 N2 #6 10 C4 #7 1 C5 #8 3
O2 #9 7 N3 #10 10 C6 #11 1 C7 #12 41
O3 #13 32 O4 #14 32 H1 #15 36 H2 #16 36
H3 #17 36 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 28 H9 #23 5 H10 #24 5
H11 #25 28 H12 #26 5 H13 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
O1 #5 0.000 N2 #6 0.000 C4 #7 0.000 C5 #8 0.000
O2 #9 0.000 N3 #10 0.000 C6 #11 0.000 C7 #12 0.000
O3 #13 -0.500 O4 #14 -0.500 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000 H13 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.853 C1 #2 0.564 C2 #3 0.000 C3 #4 0.569
O1 #5 -0.570 N2 #6 -0.730 C4 #7 0.361 C5 #8 0.569
O2 #9 -0.570 N3 #10 -0.730 C6 #11 0.194 C7 #12 0.906
O3 #13 -0.900 O4 #14 -0.900 H1 #15 0.450 H2 #16 0.450
H3 #17 0.450 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.370 H9 #23 0.000 H10 #24 0.000
H11 #25 0.370 H12 #26 0.000 H13 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -35.97703
Bond Stretching 3.21535
Angle Bending 11.18757
Out-of-Plane Bending -0.91758
Stretch-Bend 0.05958
Bond Torsion
Rotatable Bonds 16.13740
Ring Bonds 0.00000
Total Torsion 16.13740
Nonbonded
vdW Repulsion 61.38709
vdW Attraction -33.51320
Net vdW 27.87389
Electrostatic -93.53325
RMS gradient = 3.97E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 34 1 0 1.476 1.480 -0.004 0.004 3.844
N1 #1 H1 #15 34 36 0 1.051 1.028 0.023 0.229 6.163
N1 #1 H2 #16 34 36 0 1.016 1.028 -0.012 0.060 6.163
N1 #1 H3 #17 34 36 0 1.055 1.028 0.027 0.297 6.163
C1 #2 C2 #3 1 1 0 1.521 1.508 0.013 0.052 4.258
C1 #2 C3 #4 1 3 0 1.548 1.492 0.056 0.841 4.190
C1 #2 H7 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #3 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #3 H5 #19 1 5 0 1.096 1.093 0.003 0.002 4.766
C2 #3 H6 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #4 O1 #5 3 7 0 1.230 1.222 0.008 0.057 12.950
C3 #4 N2 #6 3 10 0 1.379 1.369 0.010 0.045 5.829
N2 #6 C4 #7 10 1 0 1.466 1.436 0.030 0.284 4.664
N2 #6 H8 #22 10 28 0 1.024 1.015 0.009 0.041 6.663
C4 #7 C5 #8 1 3 0 1.528 1.492 0.036 0.365 4.190
C4 #7 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #7 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #8 O2 #9 3 7 0 1.228 1.222 0.006 0.030 12.950
C5 #8 N3 #10 3 10 0 1.388 1.369 0.019 0.140 5.829
N3 #10 C6 #11 10 1 0 1.471 1.436 0.035 0.390 4.664
N3 #10 H11 #25 10 28 0 1.016 1.015 0.001 0.000 6.663
C6 #11 C7 #12 1 41 0 1.535 1.510 0.025 0.159 3.830
C6 #11 H12 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #11 H13 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #12 O3 #13 41 32 0 1.275 1.261 0.014 0.140 9.756
C7 #12 O4 #14 41 32 0 1.271 1.261 0.010 0.073 9.756
TOTAL BOND STRAIN ENERGY = 3.2154
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 H1 1 34 36 0 111.627 111.206 0.421 0.002 0.576
C1 N1 #1 H2 1 34 36 0 118.779 111.206 7.573 0.686 0.576
C1 N1 #1 H3 1 34 36 0 111.733 111.206 0.527 0.003 0.576
H1 N1 #1 H2 36 34 36 0 108.427 107.787 0.640 0.005 0.578
H1 N1 #1 H3 36 34 36 0 96.656 107.787 -11.131 1.692 0.578
H2 N1 #1 H3 36 34 36 0 107.287 107.787 -0.500 0.003 0.578
N1 C1 #2 C2 34 1 1 0 108.515 106.493 2.022 0.104 1.179
N1 C1 #2 C3 34 1 3 0 113.151 107.871 5.280 0.672 1.141
N1 C1 #2 H7 34 1 5 0 105.853 106.224 -0.371 0.003 0.872
C2 C1 #2 C3 1 1 3 0 112.248 107.517 4.731 0.369 0.777
C2 C1 #2 H7 1 1 5 0 109.283 110.549 -1.266 0.023 0.636
C3 C1 #2 H7 3 1 5 0 107.540 108.385 -0.845 0.010 0.650
C1 C2 #3 H4 1 1 5 0 110.664 110.549 0.115 0.000 0.636
C1 C2 #3 H5 1 1 5 0 111.902 110.549 1.353 0.025 0.636
C1 C2 #3 H6 1 1 5 0 110.880 110.549 0.331 0.002 0.636
H4 C2 #3 H5 5 1 5 0 107.544 108.836 -1.292 0.019 0.516
H4 C2 #3 H6 5 1 5 0 107.914 108.836 -0.922 0.010 0.516
H5 C2 #3 H6 5 1 5 0 107.770 108.836 -1.066 0.013 0.516
C1 C3 #4 O1 1 3 7 0 121.080 124.410 -3.330 0.233 0.938
C1 C3 #4 N2 1 3 10 0 116.421 112.735 3.686 0.286 0.984
O1 C3 #4 N2 7 3 10 0 122.499 127.152 -4.653 0.444 0.907
C3 N2 #6 C4 3 10 1 0 121.345 119.600 1.745 0.054 0.821
C3 N2 #6 H8 3 10 28 0 116.220 120.277 -4.057 0.213 0.575
C4 N2 #6 H8 1 10 28 0 113.052 120.066 -7.014 0.624 0.552
N2 C4 #7 C5 10 1 3 0 107.528 102.655 4.873 0.319 0.634
N2 C4 #7 H9 10 1 5 0 107.946 107.646 0.300 0.001 0.740
N2 C4 #7 H10 10 1 5 0 112.122 107.646 4.476 0.315 0.740
C5 C4 #7 H9 3 1 5 0 109.044 108.385 0.659 0.006 0.650
C5 C4 #7 H10 3 1 5 0 110.677 108.385 2.292 0.074 0.650
H9 C4 #7 H10 5 1 5 0 109.432 108.836 0.596 0.004 0.516
C4 C5 #8 O2 1 3 7 0 122.030 124.410 -2.380 0.118 0.938
C4 C5 #8 N3 1 3 10 0 113.561 112.735 0.826 0.015 0.984
O2 C5 #8 N3 7 3 10 0 123.905 127.152 -3.247 0.214 0.907
C5 N3 #10 C6 3 10 1 0 115.908 119.600 -3.692 0.252 0.821
C5 N3 #10 H11 3 10 28 0 114.945 120.277 -5.332 0.372 0.575
C6 N3 #10 H11 1 10 28 0 112.264 120.066 -7.802 0.777 0.552
N3 C6 #11 C7 10 1 41 0 110.050 110.961 -0.911 0.020 1.087
N3 C6 #11 H12 10 1 5 0 110.214 107.646 2.568 0.105 0.740
N3 C6 #11 H13 10 1 5 0 107.317 107.646 -0.329 0.002 0.740
C7 C6 #11 H12 41 1 5 0 110.023 108.904 1.119 0.014 0.525
C7 C6 #11 H13 41 1 5 0 110.131 108.904 1.227 0.017 0.525
H12 C6 #11 H13 5 1 5 0 109.061 108.836 0.225 0.001 0.516
C6 C7 #12 O3 1 41 32 0 118.925 114.689 4.236 0.462 1.209
C6 C7 #12 O4 1 41 32 0 117.938 114.689 3.249 0.273 1.209
O3 C7 #12 O4 32 41 32 0 121.401 130.600 -9.199 2.331 1.181
TOTAL ANGLE STRAIN ENERGY = 11.1876
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 H1 1 34 36 0 111.627 0.421 -0.004 -0.001 0.160
H1 N1 #1 C1 36 34 1 0 111.627 0.421 0.023 0.000 -0.009
C1 N1 #1 H2 1 34 36 0 118.779 7.573 -0.004 -0.011 0.160
H2 N1 #1 C1 36 34 1 0 118.779 7.573 -0.012 0.002 -0.009
C1 N1 #1 H3 1 34 36 0 111.733 0.527 -0.004 -0.001 0.160
H3 N1 #1 C1 36 34 1 0 111.733 0.527 0.027 0.000 -0.009
H1 N1 #1 H2 36 34 36 0 108.427 0.640 0.023 0.003 0.087
H2 N1 #1 H1 36 34 36 0 108.427 0.640 -0.012 -0.002 0.087
H1 N1 #1 H3 36 34 36 0 96.656 -11.131 0.023 -0.057 0.087
H3 N1 #1 H1 36 34 36 0 96.656 -11.131 0.027 -0.065 0.087
H2 N1 #1 H3 36 34 36 0 107.287 -0.500 -0.012 0.001 0.087
H3 N1 #1 H2 36 34 36 0 107.287 -0.500 0.027 -0.003 0.087
N1 C1 #2 C2 34 1 1 0 108.515 2.022 -0.004 -0.008 0.436
C2 C1 #2 N1 1 1 34 0 108.515 2.022 0.013 0.016 0.236
N1 C1 #2 C3 34 1 3 0 113.151 5.280 -0.004 -0.014 0.300
C3 C1 #2 N1 3 1 34 0 113.151 5.280 0.056 0.222 0.300
N1 C1 #2 H7 34 1 5 0 105.853 -0.371 -0.004 0.001 0.342
H7 C1 #2 N1 5 1 34 0 105.853 -0.371 0.003 0.000 -0.003
C2 C1 #2 C3 1 1 3 0 112.248 4.731 0.013 0.033 0.211
C3 C1 #2 C2 3 1 1 0 112.248 4.731 0.056 0.061 0.092
C2 C1 #2 H7 1 1 5 0 109.283 -1.266 0.013 -0.009 0.227
H7 C1 #2 C2 5 1 1 0 109.283 -1.266 0.003 -0.001 0.070
C3 C1 #2 H7 3 1 5 0 107.540 -0.845 0.056 -0.019 0.157
H7 C1 #2 C3 5 1 3 0 107.540 -0.845 0.003 -0.001 0.115
C1 C2 #3 H4 1 1 5 0 110.664 0.115 0.013 0.001 0.227
H4 C2 #3 C1 5 1 1 0 110.664 0.115 0.002 0.000 0.070
C1 C2 #3 H5 1 1 5 0 111.902 1.353 0.013 0.010 0.227
H5 C2 #3 C1 5 1 1 0 111.902 1.353 0.003 0.001 0.070
C1 C2 #3 H6 1 1 5 0 110.880 0.331 0.013 0.002 0.227
H6 C2 #3 C1 5 1 1 0 110.880 0.331 0.002 0.000 0.070
H4 C2 #3 H5 5 1 5 0 107.544 -1.292 0.002 -0.001 0.115
H5 C2 #3 H4 5 1 5 0 107.544 -1.292 0.003 -0.001 0.115
H4 C2 #3 H6 5 1 5 0 107.914 -0.922 0.002 -0.001 0.115
H6 C2 #3 H4 5 1 5 0 107.914 -0.922 0.002 -0.001 0.115
H5 C2 #3 H6 5 1 5 0 107.770 -1.066 0.003 -0.001 0.115
H6 C2 #3 H5 5 1 5 0 107.770 -1.066 0.002 -0.001 0.115
C1 C3 #4 O1 1 3 7 0 121.080 -3.330 0.056 -0.072 0.154
O1 C3 #4 C1 7 3 1 0 121.080 -3.330 0.008 -0.056 0.856
C1 C3 #4 N2 1 3 10 0 116.421 3.686 0.056 0.115 0.223
N2 C3 #4 C1 10 3 1 0 116.421 3.686 0.010 0.071 0.732
O1 C3 #4 N2 7 3 10 0 122.499 -4.653 0.008 -0.071 0.771
N2 C3 #4 O1 10 3 7 0 122.499 -4.653 0.010 -0.043 0.353
C3 N2 #6 C4 3 10 1 0 121.345 1.745 0.010 0.016 0.340
C4 N2 #6 C3 1 10 3 0 121.345 1.745 0.030 -0.003 -0.021
C3 N2 #6 H8 3 10 28 0 116.220 -4.057 0.010 -0.015 0.137
H8 N2 #6 C3 28 10 3 0 116.220 -4.057 0.009 -0.006 0.066
C4 N2 #6 H8 1 10 28 0 113.052 -7.014 0.030 -0.082 0.155
H8 N2 #6 C4 28 10 1 0 113.052 -7.014 0.009 0.008 -0.051
N2 C4 #7 C5 10 1 3 0 107.528 4.873 0.030 0.071 0.195
C5 C4 #7 N2 3 1 10 0 107.528 4.873 0.036 0.017 0.038
N2 C4 #7 H9 10 1 5 0 107.946 0.300 0.030 0.006 0.261
H9 C4 #7 N2 5 1 10 0 107.946 0.300 0.001 0.000 0.043
N2 C4 #7 H10 10 1 5 0 112.122 4.476 0.030 0.088 0.261
H10 C4 #7 N2 5 1 10 0 112.122 4.476 0.000 0.000 0.043
C5 C4 #7 H9 3 1 5 0 109.044 0.659 0.036 0.009 0.157
H9 C4 #7 C5 5 1 3 0 109.044 0.659 0.001 0.000 0.115
C5 C4 #7 H10 3 1 5 0 110.677 2.292 0.036 0.033 0.157
H10 C4 #7 C5 5 1 3 0 110.677 2.292 0.000 0.000 0.115
H9 C4 #7 H10 5 1 5 0 109.432 0.596 0.001 0.000 0.115
H10 C4 #7 H9 5 1 5 0 109.432 0.596 0.000 0.000 0.115
C4 C5 #8 O2 1 3 7 0 122.030 -2.380 0.036 -0.033 0.154
O2 C5 #8 C4 7 3 1 0 122.030 -2.380 0.006 -0.029 0.856
C4 C5 #8 N3 1 3 10 0 113.561 0.826 0.036 0.017 0.223
N3 C5 #8 C4 10 3 1 0 113.561 0.826 0.019 0.028 0.732
O2 C5 #8 N3 7 3 10 0 123.905 -3.247 0.006 -0.036 0.771
N3 C5 #8 O2 10 3 7 0 123.905 -3.247 0.019 -0.054 0.353
C5 N3 #10 C6 3 10 1 0 115.908 -3.692 0.019 -0.059 0.340
C6 N3 #10 C5 1 10 3 0 115.908 -3.692 0.035 0.007 -0.021
C5 N3 #10 H11 3 10 28 0 114.945 -5.332 0.019 -0.034 0.137
H11 N3 #10 C5 28 10 3 0 114.945 -5.332 0.001 0.000 0.066
C6 N3 #10 H11 1 10 28 0 112.264 -7.802 0.035 -0.107 0.155
H11 N3 #10 C6 28 10 1 0 112.264 -7.802 0.001 0.001 -0.051
N3 C6 #11 C7 10 1 41 0 110.050 -0.911 0.035 -0.024 0.300
C7 C6 #11 N3 41 1 10 0 110.050 -0.911 0.025 -0.017 0.300
N3 C6 #11 H12 10 1 5 0 110.214 2.568 0.035 0.059 0.261
H12 C6 #11 N3 5 1 10 0 110.214 2.568 0.001 0.000 0.043
N3 C6 #11 H13 10 1 5 0 107.317 -0.329 0.035 -0.008 0.261
H13 C6 #11 N3 5 1 10 0 107.317 -0.329 0.001 0.000 0.043
C7 C6 #11 H12 41 1 5 0 110.023 1.119 0.025 0.008 0.118
H12 C6 #11 C7 5 1 41 0 110.023 1.119 0.001 0.000 0.093
C7 C6 #11 H13 41 1 5 0 110.131 1.227 0.025 0.009 0.118
H13 C6 #11 C7 5 1 41 0 110.131 1.227 0.001 0.000 0.093
H12 C6 #11 H13 5 1 5 0 109.061 0.225 0.001 0.000 0.115
H13 C6 #11 H12 5 1 5 0 109.061 0.225 0.001 0.000 0.115
C6 C7 #12 O3 1 41 32 0 118.925 4.236 0.025 0.132 0.503
O3 C7 #12 C6 32 41 1 0 118.925 4.236 0.014 0.144 0.943
C6 C7 #12 O4 1 41 32 0 117.938 3.249 0.025 0.101 0.503
O4 C7 #12 C6 32 41 1 0 117.938 3.249 0.010 0.079 0.943
O3 C7 #12 O4 32 41 32 0 121.401 -9.199 0.014 -0.216 0.652
O4 C7 #12 O3 32 41 32 0 121.401 -9.199 0.010 -0.156 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0596
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C3 O1 N2 #6 1 3 7 10 0.075 0.000 0.129
C1 C3 N2 O1 #5 1 3 10 7 -0.072 0.000 0.129
O1 C3 N2 C1 #2 7 3 10 1 0.076 0.000 0.129
C3 N2 C4 H8 #22 3 10 1 28 31.654 -0.439 -0.020
C3 N2 H8 C4 #7 3 10 28 1 -29.974 -0.394 -0.020
C4 N2 H8 C3 #4 1 10 28 3 29.149 -0.373 -0.020
C4 C5 O2 N3 #10 1 3 7 10 -7.195 0.146 0.129
C4 C5 N3 O2 #9 1 3 10 7 6.652 0.125 0.129
O2 C5 N3 C4 #7 7 3 10 1 -7.351 0.153 0.129
C5 N3 C6 H11 #25 3 10 1 28 -40.986 -0.737 -0.020
C5 N3 H11 C6 #11 3 10 28 1 40.591 -0.722 -0.020
C6 N3 H11 C5 #8 1 10 28 3 -39.605 -0.688 -0.020
C6 C7 O3 O4 #14 1 41 32 32 -13.032 0.663 0.178
C6 C7 O4 O3 #13 1 41 32 32 12.909 0.650 0.178
O3 C7 O4 C6 #11 32 41 32 1 -13.370 0.697 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9176
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #2 C2 #3 H4 34 1 1 5 0 178.879 0.000 0.692 -0.530 0.278
N1 C1 #2 C2 #3 H5 34 1 1 5 0 58.954 0.136 0.692 -0.530 0.278
N1 C1 #2 C2 #3 H6 34 1 1 5 0 -61.404 0.103 0.692 -0.530 0.278
N1 C1 #2 C3 #4 O1 34 1 3 7 0 107.750 0.723 0.000 0.400 0.400
N1 C1 #2 C3 #4 N2 34 1 3 10 0 -72.166 0.392 0.000 0.400 0.300
C1 C3 #4 N2 #6 C4 1 3 10 1 0 174.650 0.065 0.647 6.159 0.507
C1 C3 #4 N2 #6 H8 1 3 10 28 0 30.452 1.872 -0.294 5.805 1.342
C2 C1 #2 N1 #1 H1 1 1 34 36 0 -69.000 0.010 0.000 0.000 0.187
C2 C1 #2 N1 #1 H2 1 1 34 36 0 58.281 0.000 0.000 0.000 0.187
C2 C1 #2 N1 #1 H3 1 1 34 36 0 -175.992 0.002 0.000 0.000 0.187
C2 C1 #2 C3 #4 O1 1 1 3 7 0 -129.016 0.544 0.825 0.139 0.325
C2 C1 #2 C3 #4 N2 1 1 3 10 0 51.068 -0.007 -0.927 1.112 1.388
C3 C1 #2 N1 #1 H1 3 1 34 36 0 56.271 0.002 0.000 0.000 0.250
C3 C1 #2 N1 #1 H2 3 1 34 36 0 -176.448 0.002 0.000 0.000 0.250
C3 C1 #2 N1 #1 H3 3 1 34 36 0 -50.721 0.014 0.000 0.000 0.250
C3 C1 #2 C2 #3 H4 3 1 1 5 0 53.079 -0.168 -0.256 0.058 0.000
C3 C1 #2 C2 #3 H5 3 1 1 5 0 -66.846 -0.129 -0.256 0.058 0.000
C3 C1 #2 C2 #3 H6 3 1 1 5 0 172.795 0.000 -0.256 0.058 0.000
C3 N2 #6 C4 #7 C5 3 10 1 3 0 -106.588 0.102 3.100 -2.529 1.494
C3 N2 #6 C4 #7 H9 3 10 1 5 0 135.897 0.382 -2.099 1.363 0.021
C3 N2 #6 C4 #7 H10 3 10 1 5 0 15.290 -1.949 -2.099 1.363 0.021
O1 C3 #4 C1 #2 H7 7 3 1 5 0 -8.785 0.914 0.659 -1.407 0.308
O1 C3 #4 N2 #6 C4 7 3 10 1 0 -5.265 -0.410 -0.319 6.294 -0.147
O1 C3 #4 N2 #6 H8 7 3 10 28 0 -149.463 1.150 1.435 4.975 -0.454
N2 C3 #4 C1 #2 H7 10 3 1 5 0 171.299 0.018 -0.412 0.693 0.087
N2 C4 #7 C5 #8 O2 10 1 3 7 0 -99.590 4.425 0.338 2.772 2.145
N2 C4 #7 C5 #8 N3 10 1 3 10 0 72.557 0.543 0.548 0.000 1.795
C4 C5 #8 N3 #10 C6 1 3 10 1 0 -126.095 4.649 0.647 6.159 0.507
C4 C5 #8 N3 #10 H11 1 3 10 28 0 7.573 1.098 -0.294 5.805 1.342
C5 C4 #7 N2 #6 H8 3 1 10 28 0 38.639 0.293 0.079 0.280 0.402
C5 N3 #10 C6 #11 C7 3 10 1 41 0 78.470 0.216 0.000 0.000 1.000
C5 N3 #10 C6 #11 H12 3 10 1 5 0 -43.049 -1.177 -2.099 1.363 0.021
C5 N3 #10 C6 #11 H13 3 10 1 5 0 -161.692 0.086 -2.099 1.363 0.021
O2 C5 #8 C4 #7 H9 7 3 1 5 0 17.209 0.771 0.659 -1.407 0.308
O2 C5 #8 C4 #7 H10 7 3 1 5 0 137.637 -0.306 0.659 -1.407 0.308
O2 C5 #8 N3 #10 C6 7 3 10 1 0 45.882 2.954 -0.319 6.294 -0.147
O2 C5 #8 N3 #10 H11 7 3 10 28 0 179.550 0.000 1.435 4.975 -0.454
N3 C5 #8 C4 #7 H9 10 3 1 5 0 -170.645 0.021 -0.412 0.693 0.087
N3 C5 #8 C4 #7 H10 10 3 1 5 0 -50.216 0.077 -0.412 0.693 0.087
N3 C6 #11 C7 #12 O3 10 1 41 32 0 -75.650 0.563 0.000 0.600 0.000
N3 C6 #11 C7 #12 O4 10 1 41 32 0 89.563 0.600 0.000 0.600 0.000
C7 C6 #11 N3 #10 H11 41 1 10 28 0 -56.400 0.003 0.000 0.000 0.300
O3 C7 #12 C6 #11 H12 32 41 1 5 0 45.983 -0.014 0.000 0.000 -0.106
O3 C7 #12 C6 #11 H13 32 41 1 5 0 166.234 -0.013 0.000 0.000 -0.106
O4 C7 #12 C6 #11 H12 32 41 1 5 0 -148.804 -0.056 0.000 0.000 -0.106
O4 C7 #12 C6 #11 H13 32 41 1 5 0 -28.554 -0.057 0.000 0.000 -0.106
H1 N1 #1 C1 #2 H7 36 34 1 5 0 173.798 0.007 0.000 0.000 0.259
H2 N1 #1 C1 #2 H7 36 34 1 5 0 -58.922 0.000 0.000 0.000 0.259
H3 N1 #1 C1 #2 H7 36 34 1 5 0 66.805 0.008 0.000 0.000 0.259
H4 C2 #3 C1 #2 H7 5 1 1 5 0 -66.136 -0.952 0.284 -1.386 0.314
H5 C2 #3 C1 #2 H7 5 1 1 5 0 173.939 -0.007 0.284 -1.386 0.314
H6 C2 #3 C1 #2 H7 5 1 1 5 0 53.580 -0.662 0.284 -1.386 0.314
H8 N2 #6 C4 #7 H9 28 10 1 5 0 -78.876 -0.306 -0.616 0.000 0.274
H8 N2 #6 C4 #7 H10 28 10 1 5 0 160.516 0.048 -0.616 0.000 0.274
H11 N3 #10 C6 #11 H12 28 10 1 5 0 -177.919 0.001 -0.616 0.000 0.274
H11 N3 #10 C6 #11 H13 28 10 1 5 0 63.439 -0.444 -0.616 0.000 0.274
TOTAL TORSION STRAIN ENERGY = 16.1374
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-49.522 27.874 61.387 -33.513 -93.533 16.137
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #5 N1 #1 3.385 -0.032 0.225 -0.257 35.251 3.717 0.070
O1 #5 C2 #3 3.545 -0.057 0.134 -0.191 0.000 3.747 0.067
N2 #6 N1 #1 3.140 0.366 0.945 -0.580 48.619 3.890 0.072
N2 #6 C2 #3 2.969 0.934 1.770 -0.836 0.000 3.914 0.070
C4 #7 N1 #1 4.461 -0.046 0.013 -0.059 -22.674 3.914 0.070
C4 #7 C1 #2 3.868 -0.067 0.085 -0.153 12.948 3.938 0.068
C4 #7 C2 #3 4.391 -0.050 0.016 -0.066 0.000 3.938 0.068
C4 #7 O1 #5 2.813 1.022 1.874 -0.852 -17.905 3.747 0.067
C5 #8 C3 #4 3.388 0.104 0.493 -0.389 23.451 3.984 0.068
C5 #8 O1 #5 3.732 -0.065 0.076 -0.142 -28.480 3.776 0.066
O2 #9 N2 #6 3.223 0.051 0.405 -0.354 31.663 3.717 0.070
N3 #10 N1 #1 4.508 -0.044 0.010 -0.055 45.367 3.890 0.072
N3 #10 C3 #4 3.455 0.025 0.352 -0.327 -39.360 3.938 0.070
N3 #10 O1 #5 3.552 -0.064 0.124 -0.188 38.365 3.717 0.070
N3 #10 N2 #6 2.980 0.844 1.656 -0.812 43.821 3.890 0.072
C6 #11 N1 #1 4.235 -0.058 0.025 -0.083 -12.831 3.914 0.070
C6 #11 C3 #4 4.063 -0.066 0.049 -0.115 8.916 3.961 0.068
C6 #11 N2 #6 3.684 -0.057 0.150 -0.208 -12.604 3.914 0.070
C6 #11 C4 #7 3.588 -0.032 0.217 -0.249 4.798 3.938 0.068
C6 #11 O2 #9 2.878 0.746 1.481 -0.735 -9.409 3.747 0.067
C7 #12 N1 #1 2.831 1.832 3.009 -1.178 -89.084 3.938 0.070
C7 #12 C1 #2 3.669 -0.046 0.177 -0.223 45.625 3.961 0.068
C7 #12 C3 #4 3.406 0.088 0.463 -0.376 49.529 3.984 0.068
C7 #12 O1 #5 3.983 -0.060 0.033 -0.093 -42.526 3.776 0.066
C7 #12 N2 #6 3.278 0.189 0.648 -0.459 -66.002 3.938 0.070
C7 #12 C4 #7 3.801 -0.063 0.114 -0.177 28.207 3.961 0.068
C7 #12 C5 #8 3.114 0.588 1.258 -0.670 40.581 3.984 0.068
C7 #12 O2 #9 3.645 -0.063 0.103 -0.165 -46.416 3.776 0.066
O3 #13 N1 #1 2.496 4.457 6.502 -2.045 100.126 3.767 0.072
O3 #13 C1 #2 3.315 0.034 0.367 -0.333 -50.094 3.795 0.069
O3 #13 C2 #3 3.987 -0.063 0.036 -0.100 0.000 3.795 0.069
O3 #13 C3 #4 3.260 0.096 0.480 -0.385 -51.371 3.823 0.068
O3 #13 N2 #6 2.857 0.965 1.830 -0.864 75.053 3.767 0.072
O3 #13 C4 #7 3.638 -0.064 0.118 -0.182 -29.265 3.795 0.069
O3 #13 C5 #8 3.167 0.205 0.669 -0.464 -52.853 3.823 0.068
O3 #13 O2 #9 3.477 -0.075 0.102 -0.176 48.296 3.559 0.076
O3 #13 N3 #10 3.073 0.299 0.840 -0.541 52.397 3.767 0.072
O4 #14 N1 #1 2.502 4.364 6.380 -2.017 99.911 3.767 0.072
O4 #14 C1 #2 3.455 -0.031 0.223 -0.254 -48.086 3.795 0.069
O4 #14 C3 #4 3.451 -0.021 0.245 -0.266 -48.573 3.823 0.068
O4 #14 O1 #5 3.818 -0.065 0.031 -0.096 44.042 3.559 0.076
O4 #14 N2 #6 3.811 -0.072 0.062 -0.134 56.517 3.767 0.072
O4 #14 C5 #8 4.052 -0.061 0.032 -0.093 -41.452 3.823 0.068
O4 #14 N3 #10 3.176 0.141 0.579 -0.437 50.723 3.767 0.072
H1 #15 C2 #3 2.745 0.076 0.285 -0.209 0.000 3.276 0.033
H1 #15 C3 #4 2.747 0.088 0.303 -0.215 22.795 3.299 0.033
H1 #15 C7 #12 2.272 1.377 2.104 -0.727 58.309 3.299 0.033
H1 #15 O3 #13 1.574 1.805 2.526 -0.721 -82.829 2.494 0.019
H1 #15 O4 #14 2.411 -0.018 0.029 -0.047 -54.638 2.494 0.019
H2 #16 C2 #3 2.742 0.078 0.288 -0.210 0.000 3.276 0.033
H2 #16 C3 #4 3.461 -0.030 0.018 -0.048 18.164 3.299 0.033
H2 #16 C7 #12 3.550 -0.028 0.013 -0.040 37.603 3.299 0.033
H3 #17 C2 #3 3.374 -0.032 0.023 -0.055 0.000 3.276 0.033
H3 #17 C3 #4 2.711 0.118 0.352 -0.235 23.100 3.299 0.033
H3 #17 C7 #12 2.301 1.202 1.872 -0.670 57.581 3.299 0.033
H3 #17 O3 #13 2.474 -0.019 0.021 -0.039 -53.288 2.494 0.019
H3 #17 O4 #14 1.595 1.599 2.260 -0.662 -81.734 2.494 0.019
H4 #18 N1 #1 3.395 -0.027 0.055 -0.081 0.000 3.563 0.030
H4 #18 C3 #4 2.749 0.380 0.714 -0.334 0.000 3.633 0.027
H4 #18 O1 #5 3.541 -0.030 0.013 -0.044 0.000 3.280 0.036
H4 #18 N2 #6 3.165 0.001 0.129 -0.129 0.000 3.563 0.030
H5 #19 N1 #1 2.698 0.407 0.768 -0.360 0.000 3.563 0.030
H5 #19 C3 #4 2.876 0.195 0.445 -0.250 0.000 3.633 0.027
H5 #19 N2 #6 2.777 0.270 0.569 -0.299 0.000 3.563 0.030
H5 #19 O3 #13 3.560 -0.031 0.017 -0.048 0.000 3.368 0.034
H5 #19 H1 #15 2.575 -0.013 0.058 -0.072 0.000 2.792 0.021
H6 #20 N1 #1 2.702 0.399 0.755 -0.356 0.000 3.563 0.030
H6 #20 C3 #4 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027
H6 #20 H2 #16 2.591 -0.015 0.054 -0.069 0.000 2.792 0.021
H7 #21 O1 #5 2.518 0.410 0.811 -0.401 0.000 3.280 0.036
H7 #21 N2 #6 3.373 -0.026 0.059 -0.085 0.000 3.563 0.030
H7 #21 H2 #16 2.463 0.004 0.100 -0.096 0.000 2.792 0.021
H7 #21 H3 #17 2.439 0.010 0.112 -0.102 0.000 2.792 0.021
H7 #21 H4 #18 2.532 0.030 0.152 -0.122 0.000 2.970 0.022
H7 #21 H5 #19 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
H7 #21 H6 #20 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H8 #22 N1 #1 2.857 0.011 0.172 -0.161 -36.052 3.252 0.035
H8 #22 C1 #2 2.631 0.183 0.457 -0.274 19.383 3.276 0.033
H8 #22 C2 #3 2.939 -0.006 0.128 -0.134 0.000 3.276 0.033
H8 #22 C5 #8 2.506 0.429 0.817 -0.388 20.510 3.299 0.033
H8 #22 C6 #11 3.437 -0.030 0.018 -0.048 6.839 3.276 0.033
H8 #22 C7 #12 2.842 0.032 0.205 -0.173 38.485 3.299 0.033
H8 #22 O3 #13 2.091 0.042 0.160 -0.117 -51.641 2.494 0.019
H8 #22 H1 #15 2.283 0.011 0.115 -0.104 23.698 2.614 0.022
H8 #22 H5 #19 2.445 0.009 0.109 -0.100 0.000 2.792 0.021
H9 #23 C3 #4 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027
H9 #23 O2 #9 2.555 0.331 0.696 -0.365 0.000 3.280 0.036
H9 #23 N3 #10 3.352 -0.024 0.064 -0.089 0.000 3.563 0.030
H9 #23 H8 #22 2.540 -0.009 0.069 -0.078 0.000 2.792 0.021
H10 #24 C3 #4 2.617 0.705 1.163 -0.458 0.000 3.633 0.027
H10 #24 O1 #5 2.441 0.624 1.114 -0.490 0.000 3.280 0.036
H10 #24 O2 #9 3.207 -0.036 0.048 -0.084 0.000 3.280 0.036
H10 #24 N3 #10 2.663 0.483 0.875 -0.391 0.000 3.563 0.030
H11 #25 C3 #4 2.944 -0.003 0.135 -0.138 23.353 3.299 0.033
H11 #25 C4 #7 2.478 0.459 0.862 -0.403 13.161 3.276 0.033
H11 #25 C7 #12 2.671 0.157 0.414 -0.258 30.678 3.299 0.033
H11 #25 H10 #24 2.363 0.037 0.162 -0.125 0.000 2.792 0.021
H12 #26 C5 #8 2.602 0.753 1.228 -0.475 0.000 3.633 0.027
H12 #26 O2 #9 2.551 0.338 0.707 -0.369 0.000 3.280 0.036
H12 #26 O3 #13 2.663 0.249 0.566 -0.317 0.000 3.368 0.034
H12 #26 O4 #14 3.251 -0.033 0.054 -0.087 0.000 3.368 0.034
H13 #27 C5 #8 3.301 -0.012 0.091 -0.102 0.000 3.633 0.027
H13 #27 O3 #13 3.304 -0.034 0.044 -0.078 0.000 3.368 0.034
H13 #27 O4 #14 2.564 0.439 0.842 -0.403 0.000 3.368 0.034
H13 #27 H11 #25 2.420 0.016 0.123 -0.107 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
CALCIUM MALONATE DIHYDRATE (NEUTRON STUDY) 981051406
New Structure Name/Conformational Index: CAMALD03
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CO2M C2 #2 CR C3 #3 CO2M O1 #4 O2CM
O2 #5 O2CM O3 #6 O2CM O4 #7 O2CM H21 #8 HC
H22 #9 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 41 C2 #2 1 C3 #3 41 O1 #4 32
O2 #5 32 O3 #6 32 O4 #7 32 H21 #8 5
H22 #9 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O1 #4 -0.500
O2 #5 -0.500 O3 #6 -0.500 O4 #7 -0.500 H21 #8 0.000
H22 #9 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.906 C2 #2 -0.212 C3 #3 0.906 O1 #4 -0.900
O2 #5 -0.900 O3 #6 -0.900 O4 #7 -0.900 H21 #8 0.000
H22 #9 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 36.83909
Bond Stretching 0.31361
Angle Bending 1.99835
Out-of-Plane Bending 1.63450
Stretch-Bend -0.20054
Bond Torsion
Rotatable Bonds 1.47794
Ring Bonds 0.00000
Total Torsion 1.47794
Nonbonded
vdW Repulsion 7.68541
vdW Attraction -4.64129
Net vdW 3.04411
Electrostatic 28.57112
RMS gradient = 3.42E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 41 1 0 1.507 1.510 -0.003 0.003 3.830
C1 #1 O1 #4 41 32 0 1.274 1.261 0.013 0.120 9.756
C1 #1 O2 #5 41 32 0 1.268 1.261 0.007 0.031 9.756
C2 #2 C3 #3 1 41 0 1.507 1.510 -0.003 0.003 3.830
C2 #2 H21 #8 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #2 H22 #9 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #3 O3 #6 41 32 0 1.274 1.261 0.013 0.119 9.756
C3 #3 O4 #7 41 32 0 1.268 1.261 0.007 0.031 9.756
TOTAL BOND STRAIN ENERGY = 0.3136
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.267 114.689 0.578 0.009 1.209
C2 C1 #1 O2 1 41 32 0 117.525 114.689 2.836 0.209 1.209
O1 C1 #1 O2 32 41 32 0 126.504 130.600 -4.096 0.447 1.181
C1 C2 #2 C3 41 1 41 0 110.292 105.400 4.892 0.548 1.082
C1 C2 #2 H21 41 1 5 0 110.881 108.904 1.977 0.044 0.525
C1 C2 #2 H22 41 1 5 0 108.810 108.904 -0.094 0.000 0.525
C3 C2 #2 H21 41 1 5 0 108.811 108.904 -0.093 0.000 0.525
C3 C2 #2 H22 41 1 5 0 110.887 108.904 1.983 0.045 0.525
H21 C2 #2 H22 5 1 5 0 107.120 108.836 -1.716 0.034 0.516
C2 C3 #3 O3 1 41 32 0 115.262 114.689 0.573 0.009 1.209
C2 C3 #3 O4 1 41 32 0 117.523 114.689 2.834 0.209 1.209
O3 C3 #3 O4 32 41 32 0 126.511 130.600 -4.089 0.445 1.181
TOTAL ANGLE STRAIN ENERGY = 1.9984
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.267 0.578 -0.003 -0.003 0.503
O1 C1 #1 C2 32 41 1 0 115.267 0.578 0.013 0.018 0.943
C2 C1 #1 O2 1 41 32 0 117.525 2.836 -0.003 -0.012 0.503
O2 C1 #1 C2 32 41 1 0 117.525 2.836 0.007 0.045 0.943
O1 C1 #1 O2 32 41 32 0 126.504 -4.096 0.013 -0.089 0.652
O2 C1 #1 O1 32 41 32 0 126.504 -4.096 0.007 -0.045 0.652
C1 C2 #2 C3 41 1 41 0 110.292 4.892 -0.003 -0.013 0.300
C3 C2 #2 C1 41 1 41 0 110.292 4.892 -0.003 -0.013 0.300
C1 C2 #2 H21 41 1 5 0 110.881 1.977 -0.003 -0.002 0.118
H21 C2 #2 C1 5 1 41 0 110.881 1.977 0.003 0.001 0.093
C1 C2 #2 H22 41 1 5 0 108.810 -0.094 -0.003 0.000 0.118
H22 C2 #2 C1 5 1 41 0 108.810 -0.094 0.003 0.000 0.093
C3 C2 #2 H21 41 1 5 0 108.811 -0.093 -0.003 0.000 0.118
H21 C2 #2 C3 5 1 41 0 108.811 -0.093 0.003 0.000 0.093
C3 C2 #2 H22 41 1 5 0 110.887 1.983 -0.003 -0.002 0.118
H22 C2 #2 C3 5 1 41 0 110.887 1.983 0.003 0.001 0.093
H21 C2 #2 H22 5 1 5 0 107.120 -1.716 0.003 -0.002 0.115
H22 C2 #2 H21 5 1 5 0 107.120 -1.716 0.003 -0.002 0.115
C2 C3 #3 O3 1 41 32 0 115.262 0.573 -0.003 -0.003 0.503
O3 C3 #3 C2 32 41 1 0 115.262 0.573 0.013 0.018 0.943
C2 C3 #3 O4 1 41 32 0 117.523 2.834 -0.003 -0.012 0.503
O4 C3 #3 C2 32 41 1 0 117.523 2.834 0.007 0.045 0.943
O3 C3 #3 O4 32 41 32 0 126.511 -4.089 0.013 -0.088 0.652
O4 C3 #3 O3 32 41 32 0 126.511 -4.089 0.007 -0.045 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2005
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 O1 O2 #5 1 41 32 32 -7.957 0.247 0.178
C2 C1 O2 O1 #4 1 41 32 32 8.116 0.257 0.178
O1 C1 O2 C2 #2 32 41 32 1 -8.960 0.313 0.178
C2 C3 O3 O4 #7 1 41 32 32 -7.956 0.247 0.178
C2 C3 O4 O3 #6 1 41 32 32 8.114 0.257 0.178
O3 C3 O4 C2 #2 32 41 32 1 -8.960 0.313 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.6345
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 O3 41 1 41 32 0 120.868 0.442 0.000 0.600 0.000
C1 C2 #2 C3 #3 O4 41 1 41 32 0 -68.111 0.517 0.000 0.600 0.000
C3 C2 #2 C1 #1 O1 41 1 41 32 0 120.866 0.442 0.000 0.600 0.000
C3 C2 #2 C1 #1 O2 41 1 41 32 0 -68.115 0.517 0.000 0.600 0.000
O1 C1 #1 C2 #2 H21 32 41 1 5 0 0.269 -0.106 0.000 0.000 -0.106
O1 C1 #1 C2 #2 H22 32 41 1 5 0 -117.297 -0.105 0.000 0.000 -0.106
O2 C1 #1 C2 #2 H21 32 41 1 5 0 171.288 -0.005 0.000 0.000 -0.106
O2 C1 #1 C2 #2 H22 32 41 1 5 0 53.722 -0.003 0.000 0.000 -0.106
O3 C3 #3 C2 #2 H21 32 41 1 5 0 -117.302 -0.105 0.000 0.000 -0.106
O3 C3 #3 C2 #2 H22 32 41 1 5 0 0.268 -0.106 0.000 0.000 -0.106
O4 C3 #3 C2 #2 H21 32 41 1 5 0 53.719 -0.003 0.000 0.000 -0.106
O4 C3 #3 C2 #2 H22 32 41 1 5 0 171.289 -0.005 0.000 0.000 -0.106
TOTAL TORSION STRAIN ENERGY = 1.4779
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
33.093 3.044 7.685 -4.641 28.571 1.478
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #4 C3 #3 3.408 -0.004 0.285 -0.289 -58.726 3.823 0.068
O2 #5 C3 #3 2.986 0.600 1.278 -0.679 -66.900 3.823 0.068
O3 #6 C1 #1 3.408 -0.004 0.285 -0.289 -58.727 3.823 0.068
O3 #6 O2 #5 3.601 -0.076 0.082 -0.158 73.676 3.620 0.076
O4 #7 C1 #1 2.986 0.600 1.278 -0.679 -66.901 3.823 0.068
O4 #7 O1 #4 3.601 -0.076 0.082 -0.158 73.676 3.620 0.076
O4 #7 O2 #5 3.617 -0.076 0.077 -0.153 73.345 3.620 0.076
H21 #8 O1 #4 2.445 0.808 1.355 -0.547 0.000 3.368 0.034
H21 #8 O2 #5 3.279 -0.034 0.048 -0.082 0.000 3.368 0.034
H21 #8 O3 #6 3.046 -0.012 0.121 -0.133 0.000 3.368 0.034
H21 #8 O4 #7 2.635 0.295 0.633 -0.339 0.000 3.368 0.034
H22 #9 O1 #4 3.046 -0.012 0.121 -0.133 0.000 3.368 0.034
H22 #9 O2 #5 2.635 0.295 0.633 -0.339 0.000 3.368 0.034
H22 #9 O3 #6 2.444 0.808 1.355 -0.547 0.000 3.368 0.034
H22 #9 O4 #7 3.279 -0.034 0.048 -0.082 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
7BETA-(2-(2-AMINOTHIAZOL-4-YL)-(Z)-2-METHOXYIMINOACETAMIDO) 981051406
New Structure Name/Conformational Index: CEFMEN
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 2
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON O OR S 1
PI PAIR ON SP2-N 9
SUBRING 1 has 6 PI electrons
RING 3 HAS 1 SUBRINGS
PI PAIR ON SP2-N 14
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S S2 #2 STHI S3 #3 S O1 #4 O=CN
O2 #5 O=CO O3 #6 OC=O O4 #7 O=CN O5 #8 OR
N1 #9 NC=O N2 #10 NC=O N3 #11 N=C N4 #12 N5B
N5 #13 NC=N N6 #14 NPYL N7 #15 N5A N8 #16 N5B
N9 #17 N5B C1 #18 CR C2 #19 C=C C3 #20 C=C
C4 #21 CR4R C5 #22 CR4R C6 #23 C=ON C7 #24 COO
C8 #25 C=ON C9 #26 C=N C10 #27 CR C11 #28 C5B
C12 #29 C5A C13 #30 C5A C14 #31 CR C15 #32 C5A
C16 #33 CR H11 #34 HC H12 #35 HC H31 #36 HOCO
H41 #37 HC H51 #38 HC H21 #39 HNCO H103 #40 HC
H121 #41 HC H510 #42 HNCN H520 #43 HNCN H141 #44 HC
H142 #45 HC H1 #46 HC H2 #47 HC H4 #48 HC
H5 #49 HC H6 #50 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 S2 #2 44 S3 #3 15 O1 #4 7
O2 #5 7 O3 #6 6 O4 #7 7 O5 #8 6
N1 #9 10 N2 #10 10 N3 #11 9 N4 #12 66
N5 #13 40 N6 #14 39 N7 #15 65 N8 #16 66
N9 #17 66 C1 #18 1 C2 #19 2 C3 #20 2
C4 #21 20 C5 #22 20 C6 #23 3 C7 #24 3
C8 #25 3 C9 #26 3 C10 #27 1 C11 #28 64
C12 #29 63 C13 #30 63 C14 #31 1 C15 #32 63
C16 #33 1 H11 #34 5 H12 #35 5 H31 #36 24
H41 #37 5 H51 #38 5 H21 #39 28 H103 #40 5
H121 #41 5 H510 #42 28 H520 #43 28 H141 #44 5
H142 #45 5 H1 #46 5 H2 #47 5 H4 #48 5
H5 #49 5 H6 #50 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 O1 #4 0.000
O2 #5 0.000 O3 #6 0.000 O4 #7 0.000 O5 #8 0.000
N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 N4 #12 0.000
N5 #13 0.000 N6 #14 0.000 N7 #15 0.000 N8 #16 0.000
N9 #17 0.000 C1 #18 0.000 C2 #19 0.000 C3 #20 0.000
C4 #21 0.000 C5 #22 0.000 C6 #23 0.000 C7 #24 0.000
C8 #25 0.000 C9 #26 0.000 C10 #27 0.000 C11 #28 0.000
C12 #29 0.000 C13 #30 0.000 C14 #31 0.000 C15 #32 0.000
C16 #33 0.000 H11 #34 0.000 H12 #35 0.000 H31 #36 0.000
H41 #37 0.000 H51 #38 0.000 H21 #39 0.000 H103 #40 0.000
H121 #41 0.000 H510 #42 0.000 H520 #43 0.000 H141 #44 0.000
H142 #45 0.000 H1 #46 0.000 H2 #47 0.000 H4 #48 0.000
H5 #49 0.000 H6 #50 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.447 S2 #2 -0.080 S3 #3 -0.286 O1 #4 -0.570
O2 #5 -0.570 O3 #6 -0.650 O4 #7 -0.570 O5 #8 -0.217
N1 #9 -0.394 N2 #10 -0.655 N3 #11 -0.513 N4 #12 -0.565
N5 #13 -0.884 N6 #14 0.314 N7 #15 -0.418 N8 #16 0.000
N9 #17 -0.338 C1 #18 0.368 C2 #19 -0.276 C3 #20 0.123
C4 #21 0.442 C5 #22 0.278 C6 #23 0.577 C7 #24 0.706
C8 #25 0.630 C9 #26 0.536 C10 #27 0.280 C11 #28 0.141
C12 #29 -0.110 C13 #30 0.462 C14 #31 0.368 C15 #32 0.242
C16 #33 0.256 H11 #34 0.000 H12 #35 0.000 H31 #36 0.500
H41 #37 0.000 H51 #38 0.000 H21 #39 0.370 H103 #40 0.000
H121 #41 0.150 H510 #42 0.400 H520 #43 0.400 H141 #44 0.000
H142 #45 0.000 H1 #46 0.000 H2 #47 0.000 H4 #48 0.000
H5 #49 0.000 H6 #50 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 33.08430
Bond Stretching 4.08445
Angle Bending 27.27323
Out-of-Plane Bending -1.40284
Stretch-Bend 0.25966
Bond Torsion
Rotatable Bonds 9.25490
Ring Bonds 6.67907
Total Torsion 15.93397
Nonbonded
vdW Repulsion 85.59226
vdW Attraction -56.32363
Net vdW 29.26863
Electrostatic -42.33281
RMS gradient = 4.34E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #18 15 1 0 1.815 1.805 0.010 0.021 2.893
S1 #1 C4 #21 15 20 0 1.817 1.822 -0.005 0.005 2.757
S2 #2 C12 #29 44 63 0 1.714 1.717 -0.003 0.003 3.589
S2 #2 C13 #30 44 63 0 1.713 1.717 -0.004 0.005 3.589
S3 #3 C14 #31 15 1 0 1.823 1.805 0.018 0.067 2.893
S3 #3 C15 #32 15 63 0 1.725 1.733 -0.008 0.019 3.724
O1 #4 C6 #23 7 3 0 1.209 1.222 -0.013 0.170 12.950
O2 #5 C7 #24 7 3 0 1.217 1.222 -0.005 0.021 12.950
O3 #6 C7 #24 6 3 0 1.347 1.355 -0.008 0.029 5.801
O3 #6 H31 #36 6 24 0 0.981 0.981 0.000 0.000 7.403
O4 #7 C8 #25 7 3 0 1.223 1.222 0.001 0.001 12.950
O5 #8 N3 #11 6 9 0 1.400 1.395 0.005 0.009 4.491
O5 #8 C10 #27 6 1 0 1.424 1.418 0.006 0.011 5.047
N1 #9 C3 #20 10 2 0 1.367 1.362 0.005 0.011 6.329
N1 #9 C4 #21 10 20 0 1.451 1.456 -0.005 0.009 4.240
N1 #9 C6 #23 10 3 0 1.356 1.369 -0.013 0.072 5.829
N2 #10 C5 #22 10 20 0 1.484 1.456 0.028 0.219 4.240
N2 #10 C8 #25 10 3 0 1.379 1.369 0.010 0.039 5.829
N2 #10 H21 #39 10 28 0 1.019 1.015 0.004 0.006 6.663
N3 #11 C9 #26 9 3 0 1.305 1.290 0.015 0.166 10.077
N4 #12 C11 #28 66 64 0 1.399 1.369 0.030 0.264 4.456
N4 #12 C13 #30 66 63 0 1.307 1.313 -0.006 0.019 8.326
N5 #13 C13 #30 40 63 0 1.343 1.348 -0.005 0.014 6.733
N5 #13 H510 #42 40 28 0 1.014 1.018 -0.004 0.006 6.576
N5 #13 H520 #43 40 28 0 1.012 1.018 -0.006 0.016 6.576
N6 #14 N7 #15 39 65 0 1.344 1.339 0.005 0.011 5.513
N6 #14 C15 #32 39 63 0 1.364 1.364 0.000 0.000 6.301
N6 #14 C16 #33 39 1 0 1.435 1.445 -0.010 0.041 6.114
N7 #15 N8 #16 65 66 0 1.327 1.323 0.004 0.008 7.243
N8 #16 N9 #17 66 66 0 1.375 1.368 0.007 0.014 3.874
N9 #17 C15 #32 66 63 0 1.312 1.313 -0.001 0.001 8.326
C1 #18 C2 #19 1 2 0 1.517 1.482 0.035 0.367 4.539
C1 #18 H11 #34 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #18 H12 #35 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #19 C3 #20 2 2 0 1.357 1.333 0.024 0.361 9.505
C2 #19 C14 #31 2 1 0 1.518 1.482 0.036 0.398 4.539
C3 #20 C7 #24 2 3 1 1.492 1.468 0.024 0.178 4.565
C4 #21 C5 #22 20 20 0 1.561 1.526 0.035 0.302 3.663
C4 #21 H41 #37 20 5 0 1.096 1.093 0.003 0.003 4.852
C5 #22 C6 #23 20 3 0 1.555 1.530 0.025 0.143 3.298
C5 #22 H51 #38 20 5 0 1.098 1.093 0.005 0.010 4.852
C8 #25 C9 #26 3 3 1 1.532 1.489 0.043 0.547 4.418
C9 #26 C11 #28 3 64 1 1.467 1.431 0.036 0.462 5.288
C10 #27 H103 #40 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #27 H1 #46 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #27 H2 #47 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #28 C12 #29 64 63 0 1.385 1.377 0.008 0.030 7.118
C12 #29 H121 #41 63 5 0 1.081 1.080 0.001 0.000 5.531
C14 #31 H141 #44 1 5 0 1.092 1.093 -0.001 0.000 4.766
C14 #31 H142 #45 1 5 0 1.096 1.093 0.003 0.003 4.766
C16 #33 H4 #48 1 5 0 1.093 1.093 0.000 0.000 4.766
C16 #33 H5 #49 1 5 0 1.093 1.093 0.000 0.000 4.766
C16 #33 H6 #50 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 4.0845
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C4 1 15 20 0 93.179 94.913 -1.734 0.091 1.366
C12 S2 #2 C13 63 44 63 0 89.708 88.495 1.213 0.063 1.962
C14 S3 #3 C15 1 15 63 0 101.684 98.330 3.354 0.314 1.304
C7 O3 #6 H31 3 6 24 0 102.402 111.948 -9.546 1.242 0.583
N3 O5 #8 C10 9 6 1 0 108.385 106.496 1.889 0.126 1.628
C3 N1 #9 C4 2 10 20 0 125.470 111.544 13.926 4.345 1.132
C3 N1 #9 C6 2 10 3 0 130.389 120.703 9.686 1.918 1.000
C4 N1 #9 C6 20 10 3 4 96.713 93.349 3.364 0.332 1.371
C5 N2 #10 C8 20 10 3 0 121.395 122.540 -1.145 0.027 0.936
C5 N2 #10 H21 20 10 28 0 120.805 123.394 -2.589 0.083 0.555
C8 N2 #10 H21 3 10 28 0 115.994 120.277 -4.283 0.238 0.575
O5 N3 #11 C9 6 9 3 0 112.906 106.872 6.034 1.207 1.579
C11 N4 #12 C13 64 66 63 0 110.980 103.779 7.201 1.302 1.206
C13 N5 #13 H510 63 40 28 0 114.613 116.188 -1.575 0.037 0.670
C13 N5 #13 H520 63 40 28 0 117.329 116.188 1.141 0.019 0.670
H510 N5 #13 H520 28 40 28 0 113.801 109.160 4.641 0.256 0.560
N7 N6 #14 C15 65 39 63 0 109.406 112.087 -2.681 0.206 1.284
N7 N6 #14 C16 65 39 1 0 120.683 118.049 2.634 0.166 1.111
C15 N6 #14 C16 63 39 1 0 129.911 123.380 6.531 0.762 0.854
N6 N7 #15 N8 39 65 66 0 105.128 106.360 -1.232 0.053 1.589
N7 N8 #16 N9 65 66 66 0 111.077 111.306 -0.229 0.002 1.932
N8 N9 #17 C15 66 66 63 0 105.845 106.735 -0.890 0.025 1.406
S1 C1 #18 C2 15 1 2 0 112.870 109.560 3.310 0.253 1.078
S1 C1 #18 H11 15 1 5 0 105.892 109.609 -3.717 0.179 0.576
S1 C1 #18 H12 15 1 5 0 109.242 109.609 -0.367 0.002 0.576
C2 C1 #18 H11 2 1 5 0 110.182 110.292 -0.110 0.000 0.632
C2 C1 #18 H12 2 1 5 0 110.464 110.292 0.172 0.000 0.632
H11 C1 #18 H12 5 1 5 0 107.987 108.836 -0.849 0.008 0.516
C1 C2 #19 C3 1 2 2 0 122.223 122.141 0.082 0.000 0.672
C1 C2 #19 C14 1 2 1 0 114.380 118.043 -3.663 0.227 0.752
C3 C2 #19 C14 2 2 1 0 123.317 122.141 1.176 0.020 0.672
N1 C3 #20 C2 10 2 2 0 121.783 120.828 0.955 0.020 1.003
N1 C3 #20 C7 10 2 3 1 115.481 115.698 -0.217 0.001 1.039
C2 C3 #20 C7 2 2 3 1 122.736 111.297 11.439 1.438 0.545
S1 C4 #21 N1 15 20 10 0 108.602 109.525 -0.923 0.022 1.170
S1 C4 #21 C5 15 20 20 0 117.927 109.793 8.134 1.447 1.058
S1 C4 #21 H41 15 20 5 0 114.190 114.339 -0.149 0.000 0.562
N1 C4 #21 C5 10 20 20 4 86.975 87.497 -0.522 0.009 1.468
N1 C4 #21 H41 10 20 5 0 112.758 112.010 0.748 0.008 0.663
C5 C4 #21 H41 20 20 5 0 113.185 113.940 -0.755 0.007 0.564
N2 C5 #22 C4 10 20 20 0 118.930 113.170 5.760 0.720 1.032
N2 C5 #22 C6 10 20 3 0 116.019 113.988 2.031 0.091 1.016
N2 C5 #22 H51 10 20 5 0 110.318 112.010 -1.692 0.042 0.663
C4 C5 #22 C6 20 20 3 4 84.658 88.961 -4.303 0.637 1.524
C4 C5 #22 H51 20 20 5 0 113.453 113.940 -0.487 0.003 0.564
C6 C5 #22 H51 3 20 5 0 111.284 112.989 -1.705 0.040 0.624
O1 C6 #23 N1 7 3 10 0 133.188 127.152 6.036 0.694 0.907
O1 C6 #23 C5 7 3 20 0 135.925 129.492 6.433 0.618 0.713
N1 C6 #23 C5 10 3 20 4 90.611 92.724 -2.113 0.133 1.338
O2 C7 #24 O3 7 3 6 0 121.517 124.425 -2.908 0.218 1.155
O2 C7 #24 C3 7 3 2 1 126.239 122.623 3.616 0.261 0.936
O3 C7 #24 C3 6 3 2 1 112.137 106.510 5.627 0.622 0.932
O4 C8 #25 N2 7 3 10 0 123.975 127.152 -3.177 0.205 0.907
O4 C8 #25 C9 7 3 3 1 120.981 117.024 3.957 0.307 0.919
N2 C8 #25 C9 10 3 3 1 114.983 110.421 4.562 0.499 1.129
N3 C9 #26 C8 9 3 3 1 122.655 115.704 6.951 1.058 1.050
N3 C9 #26 C11 9 3 64 1 117.231 117.060 0.171 0.001 1.053
C8 C9 #26 C11 3 3 64 2 120.092 118.840 1.252 0.030 0.880
O5 C10 #27 H103 6 1 5 0 110.235 108.577 1.658 0.046 0.781
O5 C10 #27 H1 6 1 5 0 108.387 108.577 -0.190 0.001 0.781
O5 C10 #27 H2 6 1 5 0 110.228 108.577 1.651 0.046 0.781
H103 C10 #27 H1 5 1 5 0 108.849 108.836 0.013 0.000 0.516
H103 C10 #27 H2 5 1 5 0 110.252 108.836 1.416 0.022 0.516
H1 C10 #27 H2 5 1 5 0 108.843 108.836 0.007 0.000 0.516
N4 C11 #28 C9 66 64 3 1 121.232 121.821 -0.589 0.007 0.949
N4 C11 #28 C12 66 64 63 0 113.379 111.621 1.758 0.069 1.038
C9 C11 #28 C12 3 64 63 1 125.385 124.890 0.495 0.004 0.828
S2 C12 #29 C11 44 63 64 0 110.552 108.480 2.072 0.079 0.853
S2 C12 #29 H121 44 63 5 0 120.254 126.141 -5.887 0.311 0.393
C11 C12 #29 H121 64 63 5 0 129.192 131.721 -2.529 0.082 0.577
S2 C13 #30 N4 44 63 66 0 115.368 114.516 0.852 0.014 0.854
S2 C13 #30 N5 44 63 40 0 121.583 125.881 -4.298 0.393 0.943
N4 C13 #30 N5 66 63 40 0 123.040 130.926 -7.886 1.352 0.940
S3 C14 #31 C2 15 1 2 0 112.715 109.560 3.155 0.230 1.078
S3 C14 #31 H141 15 1 5 0 106.906 109.609 -2.703 0.094 0.576
S3 C14 #31 H142 15 1 5 0 107.580 109.609 -2.029 0.053 0.576
C2 C14 #31 H141 2 1 5 0 114.000 110.292 3.708 0.186 0.632
C2 C14 #31 H142 2 1 5 0 108.658 110.292 -1.634 0.037 0.632
H141 C14 #31 H142 5 1 5 0 106.632 108.836 -2.204 0.056 0.516
S3 C15 #32 N6 15 63 39 0 123.904 117.958 5.946 0.790 1.064
S3 C15 #32 N9 15 63 66 0 127.551 124.490 3.061 0.193 0.962
N6 C15 #32 N9 39 63 66 0 108.543 110.865 -2.322 0.122 1.012
N6 C16 #33 H4 39 1 5 0 108.716 106.299 2.417 0.102 0.811
N6 C16 #33 H5 39 1 5 0 108.759 106.299 2.460 0.106 0.811
N6 C16 #33 H6 39 1 5 0 109.622 106.299 3.323 0.192 0.811
H4 C16 #33 H5 5 1 5 0 110.712 108.836 1.876 0.039 0.516
H4 C16 #33 H6 5 1 5 0 109.526 108.836 0.690 0.005 0.516
H5 C16 #33 H6 5 1 5 0 109.485 108.836 0.649 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 27.2732
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C4 1 15 20 0 93.179 -1.734 0.010 -0.013 0.300
C4 S1 #1 C1 20 15 1 0 93.179 -1.734 -0.005 0.007 0.300
C12 S2 #2 C13 63 44 63 0 89.708 1.213 -0.003 -0.006 0.591
C13 S2 #2 C12 63 44 63 0 89.708 1.213 -0.004 -0.008 0.591
C14 S3 #3 C15 1 15 63 0 101.684 3.354 0.018 0.046 0.300
C15 S3 #3 C14 63 15 1 0 101.684 3.354 -0.008 -0.021 0.300
C7 O3 #6 H31 3 6 24 0 102.402 -9.546 -0.008 0.042 0.215
H31 O3 #6 C7 24 6 3 0 102.402 -9.546 0.000 0.000 0.064
N3 O5 #8 C10 9 6 1 0 108.385 1.889 0.005 0.008 0.300
C10 O5 #8 N3 1 6 9 0 108.385 1.889 0.006 0.008 0.300
C3 N1 #9 C4 2 10 20 0 125.470 13.926 0.005 0.051 0.300
C4 N1 #9 C3 20 10 2 0 125.470 13.926 -0.005 -0.055 0.300
C3 N1 #9 C6 2 10 3 0 130.389 9.686 0.005 0.036 0.300
C6 N1 #9 C3 3 10 2 0 130.389 9.686 -0.013 -0.095 0.300
C4 N1 #9 C6 20 10 3 4 96.713 3.364 -0.005 -0.013 0.300
C6 N1 #9 C4 3 10 20 4 96.713 3.364 -0.013 -0.033 0.300
C5 N2 #10 C8 20 10 3 0 121.395 -1.145 0.028 -0.024 0.300
C8 N2 #10 C5 3 10 20 0 121.395 -1.145 0.010 -0.008 0.300
C5 N2 #10 H21 20 10 28 0 120.805 -2.589 0.028 -0.054 0.300
H21 N2 #10 C5 28 10 20 0 120.805 -2.589 0.004 -0.002 0.100
C8 N2 #10 H21 3 10 28 0 115.994 -4.283 0.010 -0.014 0.137
H21 N2 #10 C8 28 10 3 0 115.994 -4.283 0.004 -0.003 0.066
O5 N3 #11 C9 6 9 3 0 112.906 6.034 0.005 0.024 0.300
C9 N3 #11 O5 3 9 6 0 112.906 6.034 0.015 0.070 0.300
C11 N4 #12 C13 64 66 63 0 110.980 7.201 0.030 -0.092 -0.173
C13 N4 #12 C11 63 66 64 0 110.980 7.201 -0.006 -0.022 0.213
C13 N5 #13 H510 63 40 28 0 114.613 -1.575 -0.005 0.006 0.300
H510 N5 #13 C13 28 40 63 0 114.613 -1.575 -0.004 0.001 0.100
C13 N5 #13 H520 63 40 28 0 117.329 1.141 -0.005 -0.005 0.300
H520 N5 #13 C13 28 40 63 0 117.329 1.141 -0.006 -0.002 0.100
H510 N5 #13 H520 28 40 28 0 113.801 4.641 -0.004 -0.004 0.094
H520 N5 #13 H510 28 40 28 0 113.801 4.641 -0.006 -0.006 0.094
N7 N6 #14 C15 65 39 63 0 109.406 -2.681 0.005 -0.018 0.506
C15 N6 #14 N7 63 39 65 0 109.406 -2.681 0.000 0.000 0.741
N7 N6 #14 C16 65 39 1 0 120.683 2.634 0.005 0.011 0.300
C16 N6 #14 N7 1 39 65 0 120.683 2.634 -0.010 -0.019 0.300
C15 N6 #14 C16 63 39 1 0 129.911 6.531 0.000 0.001 0.500
C16 N6 #14 C15 1 39 63 0 129.911 6.531 -0.010 -0.049 0.313
N6 N7 #15 N8 39 65 66 0 105.128 -1.232 0.005 -0.007 0.397
N8 N7 #15 N6 66 65 39 0 105.128 -1.232 0.004 -0.003 0.258
N7 N8 #16 N9 65 66 66 0 111.077 -0.229 0.004 0.000 0.199
N9 N8 #16 N7 66 66 65 0 111.077 -0.229 0.007 0.000 0.101
N8 N9 #17 C15 66 66 63 0 105.845 -0.890 0.007 -0.001 0.077
C15 N9 #17 N8 63 66 66 0 105.845 -0.890 -0.001 0.001 0.234
S1 C1 #18 C2 15 1 2 0 112.870 3.310 0.010 0.042 0.500
C2 C1 #18 S1 2 1 15 0 112.870 3.310 0.035 0.086 0.300
S1 C1 #18 H11 15 1 5 0 105.892 -3.717 0.010 -0.024 0.255
H11 C1 #18 S1 5 1 15 0 105.892 -3.717 0.002 0.000 0.018
S1 C1 #18 H12 15 1 5 0 109.242 -0.367 0.010 -0.002 0.255
H12 C1 #18 S1 5 1 15 0 109.242 -0.367 0.002 0.000 0.018
C2 C1 #18 H11 2 1 5 0 110.182 -0.110 0.035 -0.002 0.234
H11 C1 #18 C2 5 1 2 0 110.182 -0.110 0.002 0.000 0.088
C2 C1 #18 H12 2 1 5 0 110.464 0.172 0.035 0.003 0.234
H12 C1 #18 C2 5 1 2 0 110.464 0.172 0.002 0.000 0.088
H11 C1 #18 H12 5 1 5 0 107.987 -0.849 0.002 -0.001 0.115
H12 C1 #18 H11 5 1 5 0 107.987 -0.849 0.002 -0.001 0.115
C1 C2 #19 C3 1 2 2 0 122.223 0.082 0.035 0.001 0.203
C3 C2 #19 C1 2 2 1 0 122.223 0.082 0.024 0.001 0.207
C1 C2 #19 C14 1 2 1 0 114.380 -3.663 0.035 -0.080 0.250
C14 C2 #19 C1 1 2 1 0 114.380 -3.663 0.036 -0.083 0.250
C3 C2 #19 C14 2 2 1 0 123.317 1.176 0.024 0.014 0.207
C14 C2 #19 C3 1 2 2 0 123.317 1.176 0.036 0.022 0.203
N1 C3 #20 C2 10 2 2 0 121.783 0.955 0.005 0.004 0.300
C2 C3 #20 N1 2 2 10 0 121.783 0.955 0.024 0.017 0.300
N1 C3 #20 C7 10 2 3 1 115.481 -0.217 0.005 -0.001 0.300
C7 C3 #20 N1 3 2 10 1 115.481 -0.217 0.024 -0.004 0.300
C2 C3 #20 C7 2 2 3 2 122.736 11.439 0.024 0.105 0.155
C7 C3 #20 C2 3 2 2 2 122.736 11.439 0.024 0.077 0.112
S1 C4 #21 N1 15 20 10 0 108.602 -0.923 -0.005 0.006 0.500
N1 C4 #21 S1 10 20 15 0 108.602 -0.923 -0.005 0.004 0.300
S1 C4 #21 C5 15 20 20 0 117.927 8.134 -0.005 -0.051 0.500
C5 C4 #21 S1 20 20 15 0 117.927 8.134 0.035 0.215 0.300
S1 C4 #21 H41 15 20 5 0 114.190 -0.149 -0.005 0.001 0.350
H41 C4 #21 S1 5 20 15 0 114.190 -0.149 0.003 0.000 0.050
N1 C4 #21 C5 10 20 20 4 86.975 -0.522 -0.005 0.002 0.300
C5 C4 #21 N1 20 20 10 4 86.975 -0.522 0.035 -0.014 0.300
N1 C4 #21 H41 10 20 5 0 112.758 0.748 -0.005 -0.003 0.300
H41 C4 #21 N1 5 20 10 0 112.758 0.748 0.003 0.001 0.100
C5 C4 #21 H41 20 20 5 0 113.185 -0.755 0.035 -0.005 0.079
H41 C4 #21 C5 5 20 20 0 113.185 -0.755 0.003 -0.001 0.101
N2 C5 #22 C4 10 20 20 0 118.930 5.760 0.028 0.120 0.300
C4 C5 #22 N2 20 20 10 0 118.930 5.760 0.035 0.152 0.300
N2 C5 #22 C6 10 20 3 0 116.019 2.031 0.028 0.042 0.300
C6 C5 #22 N2 3 20 10 0 116.019 2.031 0.025 0.039 0.300
N2 C5 #22 H51 10 20 5 0 110.318 -1.692 0.028 -0.035 0.300
H51 C5 #22 N2 5 20 10 0 110.318 -1.692 0.005 -0.002 0.100
C4 C5 #22 C6 20 20 3 4 84.658 -4.303 0.035 -0.165 0.437
C6 C5 #22 C4 3 20 20 4 84.658 -4.303 0.025 -0.165 0.607
C4 C5 #22 H51 20 20 5 0 113.453 -0.487 0.035 -0.003 0.079
H51 C5 #22 C4 5 20 20 0 113.453 -0.487 0.005 -0.001 0.101
C6 C5 #22 H51 3 20 5 0 111.284 -1.705 0.025 0.005 -0.049
H51 C5 #22 C6 5 20 3 0 111.284 -1.705 0.005 -0.004 0.171
O1 C6 #23 N1 7 3 10 0 133.188 6.036 -0.013 -0.156 0.771
N1 C6 #23 O1 10 3 7 0 133.188 6.036 -0.013 -0.069 0.353
O1 C6 #23 C5 7 3 20 0 135.925 6.433 -0.013 -0.186 0.865
C5 C6 #23 O1 20 3 7 0 135.925 6.433 0.025 -0.074 -0.181
N1 C6 #23 C5 10 3 20 4 90.611 -2.113 -0.013 0.021 0.300
C5 C6 #23 N1 20 3 10 4 90.611 -2.113 0.025 -0.040 0.300
O2 C7 #24 O3 7 3 6 0 121.517 -2.908 -0.005 0.020 0.578
O3 C7 #24 O2 6 3 7 0 121.517 -2.908 -0.008 0.030 0.494
O2 C7 #24 C3 7 3 2 1 126.239 3.616 -0.005 -0.034 0.794
C3 C7 #24 O2 2 3 7 1 126.239 3.616 0.024 0.046 0.214
O3 C7 #24 C3 6 3 2 1 112.137 5.627 -0.008 -0.055 0.473
C3 C7 #24 O3 2 3 6 1 112.137 5.627 0.024 0.145 0.429
O4 C8 #25 N2 7 3 10 0 123.975 -3.177 0.001 -0.007 0.771
N2 C8 #25 O4 10 3 7 0 123.975 -3.177 0.010 -0.027 0.353
O4 C8 #25 C9 7 3 3 1 120.981 3.957 0.001 0.010 0.866
C9 C8 #25 O4 3 3 7 1 120.981 3.957 0.043 -0.040 -0.093
N2 C8 #25 C9 10 3 3 1 114.983 4.562 0.010 0.033 0.300
C9 C8 #25 N2 3 3 10 1 114.983 4.562 0.043 0.149 0.300
N3 C9 #26 C8 9 3 3 1 122.655 6.951 0.015 0.080 0.300
C8 C9 #26 N3 3 3 9 1 122.655 6.951 0.043 0.227 0.300
N3 C9 #26 C11 9 3 64 2 117.231 0.171 0.015 0.002 0.300
C11 C9 #26 N3 64 3 9 2 117.231 0.171 0.036 0.005 0.300
C8 C9 #26 C11 3 3 64 3 120.092 1.252 0.043 0.041 0.300
C11 C9 #26 C8 64 3 3 3 120.092 1.252 0.036 0.034 0.300
O5 C10 #27 H103 6 1 5 0 110.235 1.658 0.006 0.010 0.436
H103 C10 #27 O5 5 1 6 0 110.235 1.658 0.001 0.000 0.013
O5 C10 #27 H1 6 1 5 0 108.387 -0.190 0.006 -0.001 0.436
H1 C10 #27 O5 5 1 6 0 108.387 -0.190 0.000 0.000 0.013
O5 C10 #27 H2 6 1 5 0 110.228 1.651 0.006 0.010 0.436
H2 C10 #27 O5 5 1 6 0 110.228 1.651 0.001 0.000 0.013
H103 C10 #27 H1 5 1 5 0 108.849 0.013 0.001 0.000 0.115
H1 C10 #27 H103 5 1 5 0 108.849 0.013 0.000 0.000 0.115
H103 C10 #27 H2 5 1 5 0 110.252 1.416 0.001 0.001 0.115
H2 C10 #27 H103 5 1 5 0 110.252 1.416 0.001 0.001 0.115
H1 C10 #27 H2 5 1 5 0 108.843 0.007 0.000 0.000 0.115
H2 C10 #27 H1 5 1 5 0 108.843 0.007 0.001 0.000 0.115
N4 C11 #28 C9 66 64 3 1 121.232 -0.589 0.030 -0.013 0.300
C9 C11 #28 N4 3 64 66 1 121.232 -0.589 0.036 -0.016 0.300
N4 C11 #28 C12 66 64 63 0 113.379 1.758 0.030 0.010 0.078
C12 C11 #28 N4 63 64 66 0 113.379 1.758 0.008 0.006 0.171
C9 C11 #28 C12 3 64 63 1 125.385 0.495 0.036 0.013 0.300
C12 C11 #28 C9 63 64 3 1 125.385 0.495 0.008 0.003 0.300
S2 C12 #29 C11 44 63 64 0 110.552 2.072 -0.003 -0.010 0.581
C11 C12 #29 S2 64 63 44 0 110.552 2.072 0.008 0.017 0.426
S2 C12 #29 H121 44 63 5 0 120.254 -5.887 -0.003 0.022 0.446
H121 C12 #29 S2 5 63 44 0 120.254 -5.887 0.001 0.000 -0.015
C11 C12 #29 H121 64 63 5 0 129.192 -2.529 0.008 -0.018 0.370
H121 C12 #29 C11 5 63 64 0 129.192 -2.529 0.001 0.000 0.055
S2 C13 #30 N4 44 63 66 0 115.368 0.852 -0.004 -0.005 0.542
N4 C13 #30 S2 66 63 44 0 115.368 0.852 -0.006 -0.004 0.365
S2 C13 #30 N5 44 63 40 0 121.583 -4.298 -0.004 0.023 0.500
N5 C13 #30 S2 40 63 44 0 121.583 -4.298 -0.005 0.017 0.300
N4 C13 #30 N5 66 63 40 0 123.040 -7.886 -0.006 0.034 0.300
N5 C13 #30 N4 40 63 66 0 123.040 -7.886 -0.005 0.032 0.300
S3 C14 #31 C2 15 1 2 0 112.715 3.155 0.018 0.073 0.500
C2 C14 #31 S3 2 1 15 0 112.715 3.155 0.036 0.086 0.300
S3 C14 #31 H141 15 1 5 0 106.906 -2.703 0.018 -0.032 0.255
H141 C14 #31 S3 5 1 15 0 106.906 -2.703 -0.001 0.000 0.018
S3 C14 #31 H142 15 1 5 0 107.580 -2.029 0.018 -0.024 0.255
H142 C14 #31 S3 5 1 15 0 107.580 -2.029 0.003 0.000 0.018
C2 C14 #31 H141 2 1 5 0 114.000 3.708 0.036 0.079 0.234
H141 C14 #31 C2 5 1 2 0 114.000 3.708 -0.001 -0.001 0.088
C2 C14 #31 H142 2 1 5 0 108.658 -1.634 0.036 -0.035 0.234
H142 C14 #31 C2 5 1 2 0 108.658 -1.634 0.003 -0.001 0.088
H141 C14 #31 H142 5 1 5 0 106.632 -2.204 -0.001 0.001 0.115
H142 C14 #31 H141 5 1 5 0 106.632 -2.204 0.003 -0.002 0.115
S3 C15 #32 N6 15 63 39 0 123.904 5.946 -0.008 -0.062 0.500
N6 C15 #32 S3 39 63 15 0 123.904 5.946 0.000 0.000 0.300
S3 C15 #32 N9 15 63 66 0 127.551 3.061 -0.008 -0.032 0.500
N9 C15 #32 S3 66 63 15 0 127.551 3.061 -0.001 -0.003 0.300
N6 C15 #32 N9 39 63 66 0 108.543 -2.322 0.000 0.000 0.436
N9 C15 #32 N6 66 63 39 0 108.543 -2.322 -0.001 0.004 0.525
N6 C16 #33 H4 39 1 5 0 108.716 2.417 -0.010 -0.035 0.607
H4 C16 #33 N6 5 1 39 0 108.716 2.417 0.000 0.000 0.092
N6 C16 #33 H5 39 1 5 0 108.759 2.460 -0.010 -0.036 0.607
H5 C16 #33 N6 5 1 39 0 108.759 2.460 0.000 0.000 0.092
N6 C16 #33 H6 39 1 5 0 109.622 3.323 -0.010 -0.048 0.607
H6 C16 #33 N6 5 1 39 0 109.622 3.323 0.000 0.000 0.092
H4 C16 #33 H5 5 1 5 0 110.712 1.876 0.000 0.000 0.115
H5 C16 #33 H4 5 1 5 0 110.712 1.876 0.000 0.000 0.115
H4 C16 #33 H6 5 1 5 0 109.526 0.690 0.000 0.000 0.115
H6 C16 #33 H4 5 1 5 0 109.526 0.690 0.000 0.000 0.115
H5 C16 #33 H6 5 1 5 0 109.485 0.649 0.000 0.000 0.115
H6 C16 #33 H5 5 1 5 0 109.485 0.649 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2597
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N1 C4 C6 #23 2 10 20 3 27.545 -0.333 -0.020
C3 N1 C6 C4 #21 2 10 3 20 -29.636 -0.385 -0.020
C4 N1 C6 C3 #20 20 10 3 2 22.286 -0.218 -0.020
C5 N2 C8 H21 #39 20 10 3 28 13.628 -0.081 -0.020
C5 N2 H21 C8 #25 20 10 28 3 -13.542 -0.080 -0.020
C8 N2 H21 C5 #22 3 10 28 20 12.929 -0.073 -0.020
C13 N5 H510 H520 #43 63 40 28 28 36.943 -0.209 -0.007
C13 N5 H520 H510 #42 63 40 28 28 -37.956 -0.221 -0.007
H510 N5 H520 C13 #30 28 40 28 63 36.669 -0.206 -0.007
N7 N6 C15 C16 #33 65 39 63 1 0.122 0.000 0.020
N7 N6 C16 C15 #32 65 39 1 63 -0.134 0.000 0.020
C15 N6 C16 N7 #15 63 39 1 65 0.150 0.000 0.020
C1 C2 C3 C14 #31 1 2 2 1 2.870 0.005 0.030
C1 C2 C14 C3 #20 1 2 1 2 -2.665 0.005 0.030
C3 C2 C14 C1 #18 2 2 1 1 2.905 0.006 0.030
N1 C3 C2 C7 #24 10 2 2 3 0.224 0.000 0.020
N1 C3 C7 C2 #19 10 2 3 2 -0.211 0.000 0.020
C2 C3 C7 N1 #9 2 2 3 10 0.226 0.000 0.020
O1 C6 N1 C5 #22 7 3 10 20 5.495 0.085 0.129
O1 C6 C5 N1 #9 7 3 20 10 -5.761 0.094 0.129
N1 C6 C5 O1 #4 10 3 20 7 4.004 0.045 0.129
O2 C7 O3 C3 #20 7 3 6 2 3.284 0.030 0.127
O2 C7 C3 O3 #6 7 3 2 6 -3.471 0.034 0.127
O3 C7 C3 O2 #5 6 3 2 7 3.022 0.025 0.127
O4 C8 N2 C9 #26 7 3 10 3 2.546 0.018 0.130
O4 C8 C9 N2 #10 7 3 3 10 -2.463 0.017 0.130
N2 C8 C9 O4 #7 10 3 3 7 2.329 0.015 0.130
N3 C9 C8 C11 #28 9 3 3 64 -1.527 0.007 0.130
N3 C9 C11 C8 #25 9 3 64 3 1.446 0.006 0.130
C8 C9 C11 N3 #11 3 3 64 9 -1.486 0.006 0.130
N4 C11 C9 C12 #29 66 64 3 63 -0.666 0.000 0.040
N4 C11 C12 C9 #26 66 64 63 3 0.621 0.000 0.040
C9 C11 C12 N4 #12 3 64 63 66 -0.699 0.000 0.040
S2 C12 C11 H121 #41 44 63 64 5 0.387 0.000 0.014
S2 C12 H121 C11 #28 44 63 5 64 -0.420 0.000 0.014
C11 C12 H121 S2 #2 64 63 5 44 0.468 0.000 0.014
S2 C13 N4 N5 #13 44 63 66 40 0.941 0.001 0.050
S2 C13 N5 N4 #12 44 63 40 66 -0.998 0.001 0.050
N4 C13 N5 S2 #2 66 63 40 44 1.014 0.001 0.050
S3 C15 N6 N9 #17 15 63 39 66 0.466 0.000 0.050
S3 C15 N9 N6 #14 15 63 66 39 -0.488 0.000 0.050
N6 C15 N9 S3 #3 39 63 66 15 0.408 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.4028
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #18 C2 #19 C3 15 1 2 2 0 25.433 -0.402 0.000 0.000 -0.650
S1 C1 #18 C2 #19 C14 15 1 2 1 0 -151.416 0.000 0.000 0.000 0.000
S1 C4 #21 N1 #9 C3 15 20 10 2 0 -41.898 0.000 0.000 0.000 0.000
S1 C4 #21 N1 #9 C6 15 20 10 3 0 110.350 0.000 0.000 0.000 0.000
S1 C4 #21 C5 #22 N2 15 20 20 10 0 14.448 0.173 0.000 0.000 0.200
S1 C4 #21 C5 #22 C6 15 20 20 3 0 -102.405 0.160 0.000 0.000 0.200
S1 C4 #21 C5 #22 H51 15 20 20 5 0 146.688 0.117 0.000 0.000 0.200
S2 C12 #29 C11 #28 N4 44 63 64 66 0 0.275 0.000 0.000 7.000 0.000
S2 C12 #29 C11 #28 C9 44 63 64 3 0 179.514 0.001 0.000 7.000 0.000
S2 C13 #30 N4 #12 C11 44 63 66 64 0 1.258 0.003 0.000 7.000 0.000
S2 C13 #30 N5 #13 H510 44 63 40 28 0 161.894 0.348 0.000 3.600 0.000
S2 C13 #30 N5 #13 H520 44 63 40 28 0 24.467 0.618 0.000 3.600 0.000
S3 C14 #31 C2 #19 C1 15 1 2 1 0 -55.734 0.000 0.000 0.000 0.000
S3 C14 #31 C2 #19 C3 15 1 2 2 0 127.456 -0.626 0.000 0.000 -0.650
S3 C15 #32 N6 #14 N7 15 63 39 65 0 -179.190 0.001 0.000 4.000 0.000
S3 C15 #32 N6 #14 C16 15 63 39 1 0 0.651 0.001 0.000 4.000 0.000
S3 C15 #32 N9 #17 N8 15 63 66 66 0 179.294 0.001 0.000 7.000 0.000
O1 C6 #23 N1 #9 C3 7 3 10 2 0 -16.202 0.467 0.000 6.000 0.000
O1 C6 #23 N1 #9 C4 7 3 10 20 0 -166.341 0.335 0.000 6.000 0.000
O1 C6 #23 C5 #22 N2 7 3 20 10 0 47.005 0.259 0.000 0.400 0.400
O1 C6 #23 C5 #22 C4 7 3 20 20 0 166.675 0.000 0.000 0.000 0.000
O1 C6 #23 C5 #22 H51 7 3 20 5 0 -80.211 -0.033 0.000 0.000 -0.131
O2 C7 #24 O3 #6 H31 7 3 6 24 0 -2.812 1.618 1.662 6.152 -0.058
O2 C7 #24 C3 #20 N1 7 3 2 10 1 47.960 1.379 0.000 2.500 0.000
O2 C7 #24 C3 #20 C2 7 3 2 2 1 -131.789 1.160 0.362 1.978 0.000
O3 C7 #24 C3 #20 N1 6 3 2 10 1 -128.292 1.540 0.000 2.500 0.000
O3 C7 #24 C3 #20 C2 6 3 2 2 1 51.959 0.794 -0.143 1.466 0.000
O4 C8 #25 N2 #10 C5 7 3 10 20 0 3.170 0.018 0.000 6.000 0.000
O4 C8 #25 N2 #10 H21 7 3 10 28 0 167.974 0.188 1.435 4.975 -0.454
O4 C8 #25 C9 #26 N3 7 3 3 9 1 -131.233 0.339 0.000 0.600 0.000
O4 C8 #25 C9 #26 C11 7 3 3 64 1 50.532 0.358 0.000 0.600 0.000
O5 N3 #11 C9 #26 C8 6 9 3 3 0 2.389 0.028 0.000 16.000 0.000
O5 N3 #11 C9 #26 C11 6 9 3 64 0 -179.329 0.002 0.000 16.000 0.000
N1 C3 #20 C2 #19 C1 10 2 2 1 0 8.536 0.264 0.000 12.000 0.000
N1 C3 #20 C2 #19 C14 10 2 2 1 0 -174.898 0.095 0.000 12.000 0.000
N1 C4 #21 S1 #1 C1 10 20 15 1 0 60.296 0.000 0.000 0.000 0.336
N1 C4 #21 C5 #22 N2 10 20 20 10 0 123.931 0.198 0.000 0.000 0.200
N1 C4 #21 C5 #22 C6 10 20 20 3 4 7.077 0.000 0.000 0.000 0.000
N1 C4 #21 C5 #22 H51 10 20 20 5 0 -103.829 0.166 0.000 0.000 0.200
N1 C6 #23 C5 #22 N2 10 3 20 10 0 -127.233 -0.289 0.000 0.000 -0.300
N1 C6 #23 C5 #22 C4 10 3 20 20 4 -7.564 -0.288 0.000 0.000 -0.300
N1 C6 #23 C5 #22 H51 10 3 20 5 0 105.550 -0.259 0.000 0.000 -0.300
N2 C5 #22 C4 #21 H41 10 20 20 5 0 -122.567 0.199 0.000 0.000 0.200
N2 C8 #25 C9 #26 N3 10 3 3 9 1 51.484 0.367 0.000 0.600 0.000
N2 C8 #25 C9 #26 C11 10 3 3 64 1 -126.751 0.385 0.000 0.600 0.000
N3 O5 #8 C10 #27 H103 9 6 1 5 0 60.877 0.000 0.000 0.000 0.200
N3 O5 #8 C10 #27 H1 9 6 1 5 0 179.913 0.000 0.000 0.000 0.200
N3 O5 #8 C10 #27 H2 9 6 1 5 0 -61.060 0.000 0.000 0.000 0.200
N3 C9 #26 C11 #28 N4 9 3 64 66 1 -1.824 0.003 0.000 2.500 0.000
N3 C9 #26 C11 #28 C12 9 3 64 63 1 178.993 0.001 0.000 2.500 0.000
N4 C11 #28 C9 #26 C8 66 64 3 3 1 176.504 0.009 0.000 2.500 0.000
N4 C11 #28 C12 #29 H121 66 64 63 5 0 179.775 0.000 0.000 7.000 0.000
N4 C13 #30 S2 #2 C12 66 63 44 63 0 -0.949 0.002 0.000 7.000 0.000
N4 C13 #30 N5 #13 H510 66 63 40 28 0 -16.915 0.305 0.000 3.600 0.000
N4 C13 #30 N5 #13 H520 66 63 40 28 0 -154.342 0.675 0.000 3.600 0.000
N5 C13 #30 S2 #2 C12 40 63 44 63 0 -179.844 0.000 0.000 7.000 0.000
N5 C13 #30 N4 #12 C11 40 63 66 64 0 -179.865 0.000 0.000 7.000 0.000
N6 N7 #15 N8 #16 N9 39 65 66 66 0 0.189 0.000 0.000 7.000 0.000
N6 C15 #32 S3 #3 C14 39 63 15 1 0 -176.676 0.005 0.000 1.423 0.000
N6 C15 #32 N9 #17 N8 39 63 66 66 0 -0.191 0.000 0.000 7.000 0.000
N7 N6 #14 C15 #32 N9 65 39 63 66 0 0.318 0.000 0.000 4.000 0.000
N7 N6 #14 C16 #33 H4 65 39 1 5 0 118.621 0.000 0.000 0.000 0.000
N7 N6 #14 C16 #33 H5 65 39 1 5 0 -120.753 0.000 0.000 0.000 0.000
N7 N6 #14 C16 #33 H6 65 39 1 5 0 -1.077 0.000 0.000 0.000 0.000
N7 N8 #16 N9 #17 C15 65 66 66 63 0 0.000 0.000 0.000 7.000 0.000
N8 N7 #15 N6 #14 C15 66 65 39 63 0 -0.305 0.000 0.000 4.000 0.000
N8 N7 #15 N6 #14 C16 66 65 39 1 0 179.837 0.000 0.000 4.000 0.000
N9 C15 #32 S3 #3 C14 66 63 15 1 0 3.912 0.007 0.000 1.423 0.000
N9 C15 #32 N6 #14 C16 66 63 39 1 0 -179.841 0.000 0.000 4.000 0.000
C1 S1 #1 C4 #21 C5 1 15 20 20 0 156.922 0.108 0.000 0.000 0.336
C1 S1 #1 C4 #21 H41 1 15 20 5 0 -66.477 0.010 0.000 0.000 0.336
C1 C2 #19 C3 #20 C7 1 2 2 3 0 -171.730 0.248 0.000 12.000 0.000
C1 C2 #19 C14 #31 H141 1 2 1 5 0 -177.840 0.000 0.000 -0.184 0.220
C1 C2 #19 C14 #31 H142 1 2 1 5 0 63.406 -0.145 0.000 -0.184 0.220
C2 C1 #18 S1 #1 C4 2 1 15 20 0 -54.078 0.010 0.000 0.000 0.400
C2 C3 #20 N1 #9 C4 2 2 10 20 0 0.979 0.002 0.000 6.000 0.000
C2 C3 #20 N1 #9 C6 2 2 10 3 0 -141.637 2.311 0.000 6.000 0.000
C2 C14 #31 S3 #3 C15 2 1 15 63 0 -73.435 0.047 0.000 0.000 0.400
C3 N1 #9 C4 #21 C5 2 10 20 20 0 -160.392 0.000 0.000 0.000 0.000
C3 N1 #9 C4 #21 H41 2 10 20 5 0 85.694 0.000 0.000 0.000 0.000
C3 N1 #9 C6 #23 C5 2 10 3 20 0 158.303 0.820 0.000 6.000 0.000
C3 C2 #19 C1 #18 H11 2 2 1 5 0 143.575 -0.451 0.501 -0.410 -0.535
C3 C2 #19 C1 #18 H12 2 2 1 5 0 -97.194 -0.550 0.501 -0.410 -0.535
C3 C2 #19 C14 #31 H141 2 2 1 5 0 5.350 -0.028 0.501 -0.410 -0.535
C3 C2 #19 C14 #31 H142 2 2 1 5 0 -113.404 -0.714 0.501 -0.410 -0.535
C3 C7 #24 O3 #6 H31 2 3 6 24 2 173.642 0.063 0.256 4.519 0.258
C4 S1 #1 C1 #18 H11 20 15 1 5 0 -174.702 0.008 0.000 0.000 0.400
C4 S1 #1 C1 #18 H12 20 15 1 5 0 69.229 0.023 0.000 0.000 0.400
C4 N1 #9 C3 #20 C7 20 10 2 3 2 -178.773 0.003 0.000 6.000 0.000
C4 N1 #9 C6 #23 C5 20 10 3 20 4 8.164 0.121 0.000 6.000 0.000
C4 C5 #22 N2 #10 C8 20 20 10 3 0 73.833 0.000 0.000 0.000 0.000
C4 C5 #22 N2 #10 H21 20 20 10 28 0 -90.246 0.000 0.000 0.000 0.000
C5 N2 #10 C8 #25 C9 20 10 3 3 2 -179.639 0.000 0.000 6.000 0.000
C5 C4 #21 N1 #9 C6 20 20 10 3 4 -8.144 0.000 0.000 0.000 0.000
C6 N1 #9 C3 #20 C7 3 10 2 3 2 38.612 2.337 0.000 6.000 0.000
C6 N1 #9 C4 #21 H41 3 10 20 5 0 -122.058 0.000 0.000 0.000 0.000
C6 C5 #22 N2 #10 C8 3 20 10 3 0 172.542 0.000 0.000 0.000 0.000
C6 C5 #22 N2 #10 H21 3 20 10 28 0 8.463 0.000 0.000 0.000 0.000
C6 C5 #22 C4 #21 H41 3 20 20 5 0 120.579 0.083 0.000 0.000 0.083
C7 C3 #20 C2 #19 C14 3 2 2 1 0 4.835 0.085 0.000 12.000 0.000
C8 N2 #10 C5 #22 H51 3 10 20 5 0 -59.762 0.000 0.000 0.000 0.000
C8 C9 #26 C11 #28 C12 3 3 64 63 1 -2.678 0.005 0.000 2.500 0.000
C9 N3 #11 O5 #8 C10 3 9 6 1 0 173.176 0.051 0.000 3.600 0.000
C9 C8 #25 N2 #10 H21 3 3 10 28 2 -14.835 0.393 0.000 6.000 0.000
C9 C11 #28 N4 #12 C13 3 64 66 63 0 179.755 0.000 0.000 7.000 0.000
C9 C11 #28 C12 #29 H121 3 64 63 5 0 -0.986 0.002 0.000 7.000 0.000
C11 C12 #29 S2 #2 C13 64 63 44 63 0 0.339 0.000 0.000 7.000 0.000
C12 C11 #28 N4 #12 C13 63 64 66 63 0 -0.971 0.002 0.000 7.000 0.000
C13 S2 #2 C12 #29 H121 63 44 63 5 0 -179.213 0.001 0.000 7.000 0.000
C14 C2 #19 C1 #18 H11 1 2 1 5 0 -33.274 0.036 0.000 -0.184 0.220
C14 C2 #19 C1 #18 H12 1 2 1 5 0 85.957 -0.096 0.000 -0.184 0.220
C15 S3 #3 C14 #31 H141 63 15 1 5 0 52.587 0.015 0.000 0.000 0.400
C15 S3 #3 C14 #31 H142 63 15 1 5 0 166.799 0.046 0.000 0.000 0.400
C15 N6 #14 C16 #33 H4 63 39 1 5 0 -61.204 0.000 0.000 0.000 -0.113
C15 N6 #14 C16 #33 H5 63 39 1 5 0 59.422 0.000 0.000 0.000 -0.113
C15 N6 #14 C16 #33 H6 63 39 1 5 0 179.097 0.000 0.000 0.000 -0.113
H41 C4 #21 C5 #22 H51 5 20 20 5 0 9.673 0.397 0.000 0.000 0.424
H51 C5 #22 N2 #10 H21 5 20 10 28 0 136.159 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 15.9340
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.809 29.269 85.592 -56.324 -42.333 9.255
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S3 #3 S1 #1 5.006 -0.174 0.045 -0.219 8.396 4.369 0.268
O1 #4 S1 #1 4.350 -0.095 0.043 -0.139 19.228 4.040 0.113
O2 #5 O1 #4 3.171 -0.031 0.255 -0.286 33.492 3.493 0.076
O3 #6 S3 #3 4.654 -0.075 0.019 -0.095 13.123 4.057 0.117
O3 #6 O1 #4 3.723 -0.069 0.038 -0.107 32.605 3.526 0.076
O4 #7 S1 #1 3.779 -0.087 0.261 -0.348 22.099 4.040 0.113
O4 #7 S2 #2 4.751 -0.064 0.013 -0.078 3.154 4.040 0.113
O5 #8 S1 #1 3.527 0.076 0.657 -0.580 9.005 4.057 0.117
O5 #8 O4 #7 3.677 -0.071 0.044 -0.116 11.022 3.526 0.076
N1 #9 S3 #3 4.977 -0.068 0.012 -0.080 7.444 4.162 0.130
N1 #9 O2 #5 2.950 0.476 1.102 -0.627 18.645 3.717 0.070
N1 #9 O3 #6 3.418 -0.036 0.221 -0.257 18.393 3.742 0.071
N2 #10 S1 #1 3.166 1.679 3.211 -1.532 22.677 4.162 0.130
N2 #10 O1 #4 3.226 0.049 0.401 -0.352 28.384 3.717 0.070
N2 #10 O5 #8 2.712 1.701 2.843 -1.142 17.092 3.742 0.071
N2 #10 N1 #9 3.276 0.146 0.587 -0.441 19.323 3.890 0.072
N3 #11 S1 #1 4.603 -0.093 0.030 -0.123 16.364 4.127 0.126
N3 #11 S2 #2 4.887 -0.069 0.014 -0.083 2.760 4.127 0.126
N3 #11 O4 #7 3.470 -0.063 0.138 -0.201 20.688 3.655 0.072
N3 #11 N2 #10 3.001 0.628 1.341 -0.713 27.430 3.841 0.072
N4 #12 N3 #11 2.790 1.070 1.973 -0.903 25.431 3.709 0.071
N7 #15 S3 #3 3.870 -0.093 0.325 -0.418 7.596 4.162 0.130
N8 #16 S3 #3 3.839 -0.097 0.250 -0.347 0.000 4.075 0.118
N9 #17 O2 #5 3.610 -0.073 0.061 -0.134 17.486 3.559 0.074
N9 #17 N1 #9 4.296 -0.047 0.013 -0.059 10.178 3.767 0.070
C1 #18 S3 #3 3.199 1.516 2.966 -1.450 -8.072 4.180 0.128
C1 #18 O3 #6 4.328 -0.044 0.011 -0.055 -18.152 3.771 0.068
C1 #18 N1 #9 2.893 1.310 2.297 -0.987 -12.275 3.914 0.070
C1 #18 N9 #17 4.215 -0.050 0.017 -0.068 -9.693 3.795 0.067
C2 #19 O1 #4 4.331 -0.046 0.016 -0.063 11.941 3.916 0.061
C2 #19 O2 #5 3.526 -0.016 0.225 -0.241 10.973 3.916 0.061
C2 #19 O3 #6 2.928 1.085 1.935 -0.851 15.026 3.936 0.063
C2 #19 N6 #14 4.626 -0.048 0.014 -0.062 -6.163 4.095 0.069
C2 #19 N8 #16 4.530 -0.041 0.011 -0.052 0.000 3.955 0.063
C2 #19 N9 #17 3.233 0.251 0.716 -0.466 9.451 3.955 0.063
C3 #20 S1 #1 3.053 3.890 6.282 -2.392 -4.427 4.286 0.134
C3 #20 S3 #3 3.904 -0.062 0.430 -0.492 -2.223 4.286 0.134
C3 #20 O1 #4 3.085 0.467 1.039 -0.572 -5.588 3.916 0.061
C3 #20 N2 #10 4.462 -0.053 0.020 -0.072 -5.949 4.055 0.068
C3 #20 N9 #17 3.421 0.052 0.376 -0.324 -3.992 3.955 0.063
C4 #21 O1 #4 3.295 0.019 0.327 -0.307 -18.759 3.747 0.067
C4 #21 O4 #7 3.392 -0.024 0.230 -0.255 -24.306 3.747 0.067
C4 #21 O5 #8 4.320 -0.044 0.011 -0.056 -7.289 3.771 0.068
C4 #21 C2 #19 2.923 1.789 2.927 -1.138 -10.233 4.075 0.067
C5 #22 O4 #7 2.847 0.870 1.658 -0.789 -13.623 3.747 0.067
C5 #22 O5 #8 3.933 -0.064 0.039 -0.103 -5.030 3.771 0.068
C5 #22 N3 #11 4.437 -0.045 0.011 -0.056 -10.553 3.867 0.069
C5 #22 C1 #18 4.099 -0.064 0.040 -0.104 6.144 3.938 0.068
C5 #22 C2 #19 4.198 -0.064 0.045 -0.110 -6.007 4.075 0.067
C5 #22 C3 #20 3.407 0.162 0.587 -0.426 2.471 4.075 0.067
C6 #23 S1 #1 3.344 0.827 1.959 -1.132 -18.926 4.198 0.129
C6 #23 O2 #5 3.291 0.037 0.358 -0.321 -32.687 3.776 0.066
C6 #23 O3 #6 3.876 -0.066 0.052 -0.118 -31.725 3.799 0.067
C6 #23 C1 #18 4.067 -0.066 0.048 -0.114 17.136 3.961 0.068
C6 #23 C2 #19 3.609 0.015 0.320 -0.305 -10.855 4.095 0.067
C7 #24 S1 #1 4.472 -0.114 0.057 -0.171 -23.162 4.198 0.129
C7 #24 S3 #3 4.477 -0.113 0.056 -0.170 -14.803 4.198 0.129
C7 #24 O1 #4 3.069 0.293 0.798 -0.505 -42.821 3.776 0.066
C7 #24 N9 #17 3.496 -0.035 0.204 -0.239 -22.341 3.823 0.067
C7 #24 C1 #18 3.904 -0.067 0.082 -0.149 16.365 3.961 0.068
C7 #24 C4 #21 3.810 -0.064 0.111 -0.175 20.122 3.961 0.068
C7 #24 C5 #22 4.345 -0.053 0.020 -0.074 14.820 3.961 0.068
C7 #24 C6 #23 3.007 0.969 1.807 -0.838 33.166 3.984 0.068
C8 #25 S1 #1 3.578 0.185 0.917 -0.732 -25.775 4.198 0.129
C8 #25 S2 #2 4.737 -0.090 0.027 -0.117 -3.496 4.198 0.129
C8 #25 O5 #8 2.678 2.203 3.488 -1.286 -12.482 3.799 0.067
C8 #25 N1 #9 4.352 -0.053 0.019 -0.072 -18.727 3.938 0.070
C8 #25 N4 #12 3.888 -0.066 0.054 -0.119 -22.523 3.823 0.067
C8 #25 C4 #21 3.332 0.142 0.560 -0.418 20.509 3.961 0.068
C8 #25 C6 #23 3.862 -0.066 0.101 -0.166 23.141 3.984 0.068
C9 #26 S1 #1 4.578 -0.105 0.042 -0.147 -17.193 4.198 0.129
C9 #26 S2 #2 3.986 -0.114 0.249 -0.363 -2.646 4.198 0.129
C9 #26 C5 #22 3.858 -0.066 0.095 -0.161 9.497 3.961 0.068
C10 #27 S1 #1 4.304 -0.124 0.088 -0.212 -9.546 4.180 0.128
C10 #27 N2 #10 4.062 -0.066 0.043 -0.110 -14.811 3.914 0.070
C10 #27 C8 #25 4.095 -0.065 0.044 -0.109 14.134 3.961 0.068
C10 #27 C9 #26 3.472 0.026 0.346 -0.320 10.613 3.961 0.068
C11 #28 O4 #7 3.068 0.508 1.100 -0.592 -6.428 3.916 0.061
C11 #28 O5 #8 3.618 -0.037 0.180 -0.217 -2.080 3.936 0.063
C11 #28 N2 #10 3.632 -0.011 0.267 -0.278 -6.255 4.055 0.068
C11 #28 N5 #13 3.516 0.050 0.394 -0.343 -8.717 4.055 0.068
C11 #28 C10 #27 4.654 -0.044 0.012 -0.056 2.791 4.075 0.067
C12 #29 O4 #7 3.072 0.498 1.085 -0.587 6.668 3.916 0.061
C12 #29 N2 #10 4.126 -0.067 0.054 -0.121 5.729 4.055 0.068
C12 #29 N3 #11 3.668 -0.034 0.206 -0.239 3.780 4.015 0.066
C12 #29 N5 #13 3.736 -0.042 0.190 -0.232 6.396 4.055 0.068
C12 #29 C8 #25 3.044 1.169 2.082 -0.913 -5.578 4.095 0.067
C13 #30 N3 #11 4.081 -0.065 0.054 -0.119 -19.056 4.015 0.066
C13 #30 C9 #26 3.610 0.015 0.320 -0.304 16.856 4.095 0.067
C14 #31 S1 #1 4.109 -0.127 0.159 -0.286 -9.855 4.180 0.128
C14 #31 O2 #5 3.993 -0.058 0.029 -0.088 -17.237 3.747 0.067
C14 #31 O3 #6 2.962 0.546 1.197 -0.651 -26.389 3.771 0.068
C14 #31 N1 #9 3.790 -0.067 0.105 -0.172 -9.408 3.914 0.070
C14 #31 N6 #14 4.081 -0.067 0.048 -0.115 6.970 3.961 0.070
C14 #31 N8 #16 4.356 -0.043 0.011 -0.054 0.000 3.795 0.067
C14 #31 N9 #17 2.989 0.517 1.151 -0.633 -10.201 3.795 0.067
C14 #31 C4 #21 4.438 -0.048 0.014 -0.062 12.043 3.938 0.068
C14 #31 C7 #24 2.999 0.930 1.752 -0.821 21.221 3.961 0.068
C15 #32 C1 #18 4.008 -0.066 0.082 -0.148 7.307 4.075 0.067
C15 #32 C2 #19 3.328 0.460 1.068 -0.607 -4.942 4.193 0.068
C15 #32 C3 #20 3.984 -0.060 0.129 -0.189 2.463 4.193 0.068
C15 #32 C7 #24 4.323 -0.061 0.033 -0.094 12.993 4.095 0.067
C16 #33 S3 #3 3.264 1.129 2.403 -1.275 -5.494 4.180 0.128
C16 #33 N8 #16 3.493 -0.041 0.191 -0.232 0.000 3.795 0.067
C16 #33 N9 #17 3.578 -0.056 0.142 -0.198 -5.933 3.795 0.067
H11 #34 S3 #3 3.168 0.230 0.590 -0.360 0.000 3.929 0.044
H11 #34 N1 #9 3.866 -0.024 0.010 -0.035 0.000 3.563 0.030
H11 #34 C3 #20 3.335 0.007 0.121 -0.114 0.000 3.793 0.025
H11 #34 C4 #21 3.622 -0.028 0.026 -0.054 0.000 3.599 0.028
H11 #34 C14 #31 2.636 0.590 1.011 -0.421 0.000 3.599 0.028
H12 #35 S3 #3 3.073 0.383 0.821 -0.438 0.000 3.929 0.044
H12 #35 N1 #9 3.331 -0.023 0.070 -0.092 0.000 3.563 0.030
H12 #35 C3 #20 3.089 0.105 0.292 -0.186 0.000 3.793 0.025
H12 #35 C4 #21 2.866 0.180 0.427 -0.246 0.000 3.599 0.028
H12 #35 C14 #31 3.024 0.060 0.234 -0.174 0.000 3.599 0.028
H12 #35 C15 #32 3.645 -0.023 0.041 -0.064 0.000 3.793 0.025
H31 #36 O2 #5 2.196 -0.004 0.072 -0.076 -31.606 2.443 0.019
H31 #36 C3 #20 3.155 -0.021 0.081 -0.103 4.795 3.403 0.031
H41 #37 O4 #7 3.532 -0.031 0.014 -0.045 0.000 3.280 0.036
H41 #37 N2 #10 3.384 -0.026 0.057 -0.083 0.000 3.563 0.030
H41 #37 C1 #18 2.905 0.142 0.368 -0.226 0.000 3.599 0.028
H41 #37 C2 #19 3.299 0.015 0.137 -0.122 0.000 3.793 0.025
H41 #37 C3 #20 3.035 0.146 0.355 -0.209 0.000 3.793 0.025
H41 #37 C6 #23 2.901 0.169 0.406 -0.237 0.000 3.633 0.027
H41 #37 C8 #25 3.829 -0.025 0.014 -0.039 0.000 3.633 0.027
H41 #37 H12 #35 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022
H51 #38 S1 #1 3.796 -0.043 0.069 -0.111 0.000 3.929 0.044
H51 #38 O1 #4 3.070 -0.028 0.083 -0.111 0.000 3.280 0.036
H51 #38 O4 #7 2.851 0.024 0.204 -0.180 0.000 3.280 0.036
H51 #38 N1 #9 2.739 0.330 0.656 -0.327 0.000 3.563 0.030
H51 #38 C8 #25 2.810 0.279 0.569 -0.290 0.000 3.633 0.027
H51 #38 H41 #37 2.436 0.081 0.237 -0.157 0.000 2.970 0.022
H21 #39 O5 #8 2.210 -0.003 0.075 -0.078 -11.796 2.469 0.019
H21 #39 N3 #11 2.657 -0.017 0.011 -0.028 -23.284 2.561 0.018
H21 #39 C4 #21 3.203 -0.033 0.044 -0.077 12.519 3.276 0.033
H21 #39 C6 #23 2.743 0.091 0.309 -0.218 19.040 3.299 0.033
H21 #39 C9 #26 2.534 0.368 0.730 -0.362 19.115 3.299 0.033
H21 #39 C10 #27 3.409 -0.031 0.020 -0.051 9.946 3.276 0.033
H103 #40 N3 #11 2.555 0.657 1.125 -0.468 0.000 3.489 0.031
H103 #40 C9 #26 3.803 -0.025 0.015 -0.041 0.000 3.633 0.027
H121 #41 O4 #7 2.584 0.278 0.618 -0.340 -10.779 3.280 0.036
H121 #41 N4 #12 3.373 -0.034 0.033 -0.066 -6.169 3.368 0.034
H121 #41 C8 #25 2.878 0.192 0.441 -0.249 10.717 3.633 0.027
H121 #41 C9 #26 2.939 0.134 0.351 -0.217 6.698 3.633 0.027
H121 #41 C13 #30 3.473 -0.013 0.074 -0.087 4.900 3.793 0.025
H510 #42 N4 #12 2.502 -0.018 0.017 -0.036 -22.071 2.494 0.018
H520 #43 S2 #2 2.804 -0.030 0.028 -0.058 -2.792 2.793 0.030
H141 #44 O2 #5 3.446 -0.033 0.019 -0.052 0.000 3.280 0.036
H141 #44 O3 #6 2.398 0.894 1.478 -0.584 0.000 3.325 0.035
H141 #44 N9 #17 2.771 0.117 0.356 -0.238 0.000 3.368 0.034
H141 #44 C1 #18 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028
H141 #44 C3 #20 2.713 0.685 1.113 -0.429 0.000 3.793 0.025
H141 #44 C7 #24 2.594 0.781 1.265 -0.484 0.000 3.633 0.027
H141 #44 C15 #32 2.829 0.412 0.740 -0.328 0.000 3.793 0.025
H142 #45 S1 #1 4.234 -0.038 0.017 -0.054 0.000 3.929 0.044
H142 #45 O3 #6 3.239 -0.035 0.049 -0.084 0.000 3.325 0.035
H142 #45 C1 #18 2.815 0.240 0.516 -0.276 0.000 3.599 0.028
H142 #45 C3 #20 3.183 0.055 0.208 -0.154 0.000 3.793 0.025
H142 #45 C7 #24 3.635 -0.027 0.027 -0.055 0.000 3.633 0.027
H142 #45 C15 #32 3.694 -0.024 0.034 -0.058 0.000 3.793 0.025
H142 #45 H11 #34 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
H1 #46 S1 #1 3.925 -0.045 0.045 -0.090 0.000 3.929 0.044
H1 #46 N3 #11 3.238 -0.022 0.080 -0.101 0.000 3.489 0.031
H2 #47 N3 #11 2.556 0.653 1.119 -0.466 0.000 3.489 0.031
H2 #47 C9 #26 3.736 -0.027 0.019 -0.046 0.000 3.633 0.027
H4 #48 S3 #3 3.226 0.163 0.483 -0.320 0.000 3.929 0.044
H4 #48 N7 #15 3.109 0.016 0.160 -0.144 0.000 3.563 0.030
H4 #48 C15 #32 2.864 0.349 0.652 -0.303 0.000 3.793 0.025
H5 #49 S3 #3 3.212 0.177 0.507 -0.329 0.000 3.929 0.044
H5 #49 N7 #15 3.122 0.012 0.152 -0.141 0.000 3.563 0.030
H5 #49 C15 #32 2.855 0.365 0.674 -0.309 0.000 3.793 0.025
H6 #50 S3 #3 4.331 -0.034 0.013 -0.047 0.000 3.929 0.044
H6 #50 N7 #15 2.492 1.061 1.659 -0.598 0.000 3.563 0.030
H6 #50 C15 #32 3.388 -0.002 0.100 -0.102 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2-S,O-(1R,2S-1-CYANO-2-METHYL-1,2-ETHANEDIYL)-1-THIO-BETA 981051407
New Structure Name/Conformational Index: CETROI01
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON O OR S 4
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 9
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C1 #2 CR C2 #3 CR O1 #4 OR
C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR
O2 #9 OR C7 #10 CR C8 #11 CSP N1 #12 NSP
C9 #13 CR O3 #14 OR O4 #15 OR C10 #16 CR
O5 #17 OR H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC H13 #30 HOR H14 #31 HOR H15 #32 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C1 #2 1 C2 #3 1 O1 #4 6
C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1
O2 #9 6 C7 #10 1 C8 #11 4 N1 #12 42
C9 #13 1 O3 #14 6 O4 #15 6 C10 #16 1
O5 #17 6 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5
H12 #29 5 H13 #30 21 H14 #31 21 H15 #32 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
O2 #9 0.000 C7 #10 0.000 C8 #11 0.000 N1 #12 0.000
C9 #13 0.000 O3 #14 0.000 O4 #15 0.000 C10 #16 0.000
O5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.460 C1 #2 0.430 C2 #3 0.280 O1 #4 -0.560
C3 #5 0.280 C4 #6 0.280 C5 #7 0.280 C6 #8 0.280
O2 #9 -0.560 C7 #10 0.510 C8 #11 0.357 N1 #12 -0.557
C9 #13 0.000 O3 #14 -0.680 O4 #15 -0.680 C10 #16 0.280
O5 #17 -0.680 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.400 H14 #31 0.400 H15 #32 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 126.08935
Bond Stretching 2.83305
Angle Bending 5.32906
Out-of-Plane Bending 0.00000
Stretch-Bend 0.71336
Bond Torsion
Rotatable Bonds 1.14564
Ring Bonds 10.40358
Total Torsion 11.54922
Nonbonded
vdW Repulsion 52.90399
vdW Attraction -34.01213
Net vdW 18.89186
Electrostatic 86.77280
RMS gradient = 2.95E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #2 15 1 0 1.840 1.805 0.035 0.237 2.893
S1 #1 C7 #10 15 1 0 1.827 1.805 0.022 0.094 2.893
C1 #2 C2 #3 1 1 0 1.545 1.508 0.037 0.391 4.258
C1 #2 C8 #11 1 4 0 1.476 1.459 0.017 0.090 4.707
C1 #2 H1 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #3 O1 #4 1 6 0 1.439 1.418 0.021 0.159 5.047
C2 #3 C9 #13 1 1 0 1.529 1.508 0.021 0.125 4.258
C2 #3 H2 #19 1 5 0 1.099 1.093 0.006 0.012 4.766
O1 #4 C3 #5 6 1 0 1.440 1.418 0.022 0.175 5.047
C3 #5 C4 #6 1 1 0 1.534 1.508 0.026 0.192 4.258
C3 #5 C7 #10 1 1 0 1.540 1.508 0.032 0.290 4.258
C3 #5 H3 #20 1 5 0 1.099 1.093 0.006 0.013 4.766
C4 #6 C5 #7 1 1 0 1.531 1.508 0.023 0.161 4.258
C4 #6 O3 #14 1 6 0 1.437 1.418 0.019 0.131 5.047
C4 #6 H4 #21 1 5 0 1.097 1.093 0.004 0.007 4.766
C5 #7 C6 #8 1 1 0 1.533 1.508 0.025 0.176 4.258
C5 #7 O4 #15 1 6 0 1.427 1.418 0.009 0.032 5.047
C5 #7 H5 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C6 #8 O2 #9 1 6 0 1.442 1.418 0.024 0.200 5.047
C6 #8 C10 #16 1 1 0 1.532 1.508 0.024 0.168 4.258
C6 #8 H6 #23 1 5 0 1.098 1.093 0.005 0.009 4.766
O2 #9 C7 #10 6 1 0 1.429 1.418 0.011 0.039 5.047
C7 #10 H7 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #11 N1 #12 4 42 0 1.161 1.160 0.001 0.001 16.582
C9 #13 H8 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H9 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #13 H10 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
O3 #14 H13 #30 6 21 0 0.978 0.972 0.006 0.020 7.794
O4 #15 H14 #31 6 21 0 0.979 0.972 0.007 0.028 7.794
C10 #16 O5 #17 1 6 0 1.430 1.418 0.012 0.048 5.047
C10 #16 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #16 H12 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
O5 #17 H15 #32 6 21 0 0.977 0.972 0.005 0.013 7.794
TOTAL BOND STRAIN ENERGY = 2.8330
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C7 1 15 1 0 97.818 97.335 0.483 0.008 1.654
S1 C1 #2 C2 15 1 1 0 109.580 107.397 2.183 0.076 0.743
S1 C1 #2 C8 15 1 4 0 111.451 112.432 -0.981 0.022 1.028
S1 C1 #2 H1 15 1 5 0 106.230 109.609 -3.379 0.148 0.576
C2 C1 #2 C8 1 1 4 0 112.178 110.265 1.913 0.080 1.006
C2 C1 #2 H1 1 1 5 0 108.761 110.549 -1.788 0.045 0.636
C8 C1 #2 H1 4 1 5 0 108.423 111.417 -2.994 0.123 0.615
C1 C2 #3 O1 1 1 6 0 112.954 108.133 4.821 0.488 0.992
C1 C2 #3 C9 1 1 1 0 112.418 109.608 2.810 0.144 0.851
C1 C2 #3 H2 1 1 5 0 109.400 110.549 -1.149 0.019 0.636
O1 C2 #3 C9 6 1 1 0 107.037 108.133 -1.096 0.026 0.992
O1 C2 #3 H2 6 1 5 0 108.088 108.577 -0.489 0.004 0.781
C9 C2 #3 H2 1 1 5 0 106.661 110.549 -3.888 0.216 0.636
C2 O1 #4 C3 1 6 1 0 112.662 106.926 5.736 0.829 1.197
O1 C3 #5 C4 6 1 1 0 107.325 108.133 -0.808 0.014 0.992
O1 C3 #5 C7 6 1 1 0 113.255 108.133 5.122 0.550 0.992
O1 C3 #5 H3 6 1 5 0 108.429 108.577 -0.148 0.000 0.781
C4 C3 #5 C7 1 1 1 0 108.444 109.608 -1.164 0.025 0.851
C4 C3 #5 H3 1 1 5 0 107.838 110.549 -2.711 0.104 0.636
C7 C3 #5 H3 1 1 5 0 111.338 110.549 0.789 0.009 0.636
C3 C4 #6 C5 1 1 1 0 111.085 109.608 1.477 0.040 0.851
C3 C4 #6 O3 1 1 6 0 110.273 108.133 2.140 0.098 0.992
C3 C4 #6 H4 1 1 5 0 110.665 110.549 0.116 0.000 0.636
C5 C4 #6 O3 1 1 6 0 108.659 108.133 0.526 0.006 0.992
C5 C4 #6 H4 1 1 5 0 110.343 110.549 -0.206 0.001 0.636
O3 C4 #6 H4 6 1 5 0 105.658 108.577 -2.919 0.149 0.781
C4 C5 #7 C6 1 1 1 0 109.792 109.608 0.184 0.001 0.851
C4 C5 #7 O4 1 1 6 0 109.120 108.133 0.987 0.021 0.992
C4 C5 #7 H5 1 1 5 0 109.127 110.549 -1.422 0.028 0.636
C6 C5 #7 O4 1 1 6 0 111.210 108.133 3.077 0.202 0.992
C6 C5 #7 H5 1 1 5 0 110.313 110.549 -0.236 0.001 0.636
O4 C5 #7 H5 6 1 5 0 107.218 108.577 -1.359 0.032 0.781
C5 C6 #8 O2 1 1 6 0 110.484 108.133 2.351 0.118 0.992
C5 C6 #8 C10 1 1 1 0 111.472 109.608 1.864 0.064 0.851
C5 C6 #8 H6 1 1 5 0 111.052 110.549 0.503 0.004 0.636
O2 C6 #8 C10 6 1 1 0 107.463 108.133 -0.670 0.010 0.992
O2 C6 #8 H6 6 1 5 0 108.258 108.577 -0.319 0.002 0.781
C10 C6 #8 H6 1 1 5 0 107.970 110.549 -2.579 0.094 0.636
C6 O2 #9 C7 1 6 1 0 112.208 106.926 5.282 0.705 1.197
S1 C7 #10 C3 15 1 1 0 109.963 107.397 2.566 0.105 0.743
S1 C7 #10 O2 15 1 6 0 109.095 112.012 -2.917 0.242 1.273
S1 C7 #10 H7 15 1 5 0 107.014 109.609 -2.595 0.087 0.576
C3 C7 #10 O2 1 1 6 0 110.395 108.133 2.262 0.110 0.992
C3 C7 #10 H7 1 1 5 0 111.222 110.549 0.673 0.006 0.636
O2 C7 #10 H7 6 1 5 0 109.068 108.577 0.491 0.004 0.781
C1 C8 #11 N1 1 4 42 0 179.556 180.000 -0.444 0.002 0.463
C2 C9 #13 H8 1 1 5 0 111.380 110.549 0.831 0.010 0.636
C2 C9 #13 H9 1 1 5 0 111.686 110.549 1.137 0.018 0.636
C2 C9 #13 H10 1 1 5 0 109.984 110.549 -0.565 0.004 0.636
H8 C9 #13 H9 5 1 5 0 109.048 108.836 0.212 0.001 0.516
H8 C9 #13 H10 5 1 5 0 108.386 108.836 -0.450 0.002 0.516
H9 C9 #13 H10 5 1 5 0 106.172 108.836 -2.664 0.082 0.516
C4 O3 #14 H13 1 6 21 0 105.592 106.503 -0.911 0.015 0.793
C5 O4 #15 H14 1 6 21 0 105.483 106.503 -1.020 0.018 0.793
C6 C10 #16 O5 1 1 6 0 109.516 108.133 1.383 0.041 0.992
C6 C10 #16 H11 1 1 5 0 111.743 110.549 1.194 0.020 0.636
C6 C10 #16 H12 1 1 5 0 111.131 110.549 0.582 0.005 0.636
O5 C10 #16 H11 6 1 5 0 108.205 108.577 -0.372 0.002 0.781
O5 C10 #16 H12 6 1 5 0 107.182 108.577 -1.395 0.034 0.781
H11 C10 #16 H12 5 1 5 0 108.915 108.836 0.079 0.000 0.516
C10 O5 #17 H15 1 6 21 0 105.616 106.503 -0.887 0.014 0.793
TOTAL ANGLE STRAIN ENERGY = 5.3291
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C7 1 15 1 0 97.818 0.483 0.035 0.005 0.125
C7 S1 #1 C1 1 15 1 0 97.818 0.483 0.022 0.003 0.125
S1 C1 #2 C2 15 1 1 0 109.580 2.183 0.035 0.042 0.217
C2 C1 #2 S1 1 1 15 0 109.580 2.183 0.037 0.028 0.139
S1 C1 #2 C8 15 1 4 0 111.451 -0.981 0.035 -0.043 0.500
C8 C1 #2 S1 4 1 15 0 111.451 -0.981 0.017 -0.012 0.300
S1 C1 #2 H1 15 1 5 0 106.230 -3.379 0.035 -0.076 0.255
H1 C1 #2 S1 5 1 15 0 106.230 -3.379 0.003 0.000 0.018
C2 C1 #2 C8 1 1 4 0 112.178 1.913 0.037 0.053 0.300
C8 C1 #2 C2 4 1 1 0 112.178 1.913 0.017 0.024 0.300
C2 C1 #2 H1 1 1 5 0 108.761 -1.788 0.037 -0.038 0.227
H1 C1 #2 C2 5 1 1 0 108.761 -1.788 0.003 -0.001 0.070
C8 C1 #2 H1 4 1 5 0 108.423 -2.994 0.017 -0.037 0.300
H1 C1 #2 C8 5 1 4 0 108.423 -2.994 0.003 -0.002 0.100
C1 C2 #3 O1 1 1 6 0 112.954 4.821 0.037 0.078 0.173
O1 C2 #3 C1 6 1 1 0 112.954 4.821 0.021 0.108 0.417
C1 C2 #3 C9 1 1 1 0 112.418 2.810 0.037 0.054 0.206
C9 C2 #3 C1 1 1 1 0 112.418 2.810 0.021 0.030 0.206
C1 C2 #3 H2 1 1 5 0 109.400 -1.149 0.037 -0.024 0.227
H2 C2 #3 C1 5 1 1 0 109.400 -1.149 0.006 -0.001 0.070
O1 C2 #3 C9 6 1 1 0 107.037 -1.096 0.021 -0.025 0.417
C9 C2 #3 O1 1 1 6 0 107.037 -1.096 0.021 -0.010 0.173
O1 C2 #3 H2 6 1 5 0 108.088 -0.489 0.021 -0.011 0.436
H2 C2 #3 O1 5 1 6 0 108.088 -0.489 0.006 0.000 0.013
C9 C2 #3 H2 1 1 5 0 106.661 -3.888 0.021 -0.046 0.227
H2 C2 #3 C9 5 1 1 0 106.661 -3.888 0.006 -0.004 0.070
C2 O1 #4 C3 1 6 1 0 112.662 5.736 0.021 0.095 0.309
C3 O1 #4 C2 1 6 1 0 112.662 5.736 0.022 0.100 0.309
O1 C3 #5 C4 6 1 1 0 107.325 -0.808 0.022 -0.019 0.417
C4 C3 #5 O1 1 1 6 0 107.325 -0.808 0.026 -0.009 0.173
O1 C3 #5 C7 6 1 1 0 113.255 5.122 0.022 0.120 0.417
C7 C3 #5 O1 1 1 6 0 113.255 5.122 0.032 0.071 0.173
O1 C3 #5 H3 6 1 5 0 108.429 -0.148 0.022 -0.004 0.436
H3 C3 #5 O1 5 1 6 0 108.429 -0.148 0.006 0.000 0.013
C4 C3 #5 C7 1 1 1 0 108.444 -1.164 0.026 -0.015 0.206
C7 C3 #5 C4 1 1 1 0 108.444 -1.164 0.032 -0.019 0.206
C4 C3 #5 H3 1 1 5 0 107.838 -2.711 0.026 -0.040 0.227
H3 C3 #5 C4 5 1 1 0 107.838 -2.711 0.006 -0.003 0.070
C7 C3 #5 H3 1 1 5 0 111.338 0.789 0.032 0.014 0.227
H3 C3 #5 C7 5 1 1 0 111.338 0.789 0.006 0.001 0.070
C3 C4 #6 C5 1 1 1 0 111.085 1.477 0.026 0.020 0.206
C5 C4 #6 C3 1 1 1 0 111.085 1.477 0.023 0.018 0.206
C3 C4 #6 O3 1 1 6 0 110.273 2.140 0.026 0.024 0.173
O3 C4 #6 C3 6 1 1 0 110.273 2.140 0.019 0.043 0.417
C3 C4 #6 H4 1 1 5 0 110.665 0.116 0.026 0.002 0.227
H4 C4 #6 C3 5 1 1 0 110.665 0.116 0.004 0.000 0.070
C5 C4 #6 O3 1 1 6 0 108.659 0.526 0.023 0.005 0.173
O3 C4 #6 C5 6 1 1 0 108.659 0.526 0.019 0.011 0.417
C5 C4 #6 H4 1 1 5 0 110.343 -0.206 0.023 -0.003 0.227
H4 C4 #6 C5 5 1 1 0 110.343 -0.206 0.004 0.000 0.070
O3 C4 #6 H4 6 1 5 0 105.658 -2.919 0.019 -0.062 0.436
H4 C4 #6 O3 5 1 6 0 105.658 -2.919 0.004 0.000 0.013
C4 C5 #7 C6 1 1 1 0 109.792 0.184 0.023 0.002 0.206
C6 C5 #7 C4 1 1 1 0 109.792 0.184 0.025 0.002 0.206
C4 C5 #7 O4 1 1 6 0 109.120 0.987 0.023 0.010 0.173
O4 C5 #7 C4 6 1 1 0 109.120 0.987 0.009 0.010 0.417
C4 C5 #7 H5 1 1 5 0 109.127 -1.422 0.023 -0.019 0.227
H5 C5 #7 C4 5 1 1 0 109.127 -1.422 0.004 -0.001 0.070
C6 C5 #7 O4 1 1 6 0 111.210 3.077 0.025 0.033 0.173
O4 C5 #7 C6 6 1 1 0 111.210 3.077 0.009 0.031 0.417
C6 C5 #7 H5 1 1 5 0 110.313 -0.236 0.025 -0.003 0.227
H5 C5 #7 C6 5 1 1 0 110.313 -0.236 0.004 0.000 0.070
O4 C5 #7 H5 6 1 5 0 107.218 -1.359 0.009 -0.014 0.436
H5 C5 #7 O4 5 1 6 0 107.218 -1.359 0.004 0.000 0.013
C5 C6 #8 O2 1 1 6 0 110.484 2.351 0.025 0.025 0.173
O2 C6 #8 C5 6 1 1 0 110.484 2.351 0.024 0.059 0.417
C5 C6 #8 C10 1 1 1 0 111.472 1.864 0.025 0.024 0.206
C10 C6 #8 C5 1 1 1 0 111.472 1.864 0.024 0.023 0.206
C5 C6 #8 H6 1 1 5 0 111.052 0.503 0.025 0.007 0.227
H6 C6 #8 C5 5 1 1 0 111.052 0.503 0.005 0.000 0.070
O2 C6 #8 C10 6 1 1 0 107.463 -0.670 0.024 -0.017 0.417
C10 C6 #8 O2 1 1 6 0 107.463 -0.670 0.024 -0.007 0.173
O2 C6 #8 H6 6 1 5 0 108.258 -0.319 0.024 -0.008 0.436
H6 C6 #8 O2 5 1 6 0 108.258 -0.319 0.005 0.000 0.013
C10 C6 #8 H6 1 1 5 0 107.970 -2.579 0.024 -0.035 0.227
H6 C6 #8 C10 5 1 1 0 107.970 -2.579 0.005 -0.002 0.070
C6 O2 #9 C7 1 6 1 0 112.208 5.282 0.024 0.099 0.309
C7 O2 #9 C6 1 6 1 0 112.208 5.282 0.011 0.043 0.309
S1 C7 #10 C3 15 1 1 0 109.963 2.566 0.022 0.030 0.217
C3 C7 #10 S1 1 1 15 0 109.963 2.566 0.032 0.028 0.139
S1 C7 #10 O2 15 1 6 0 109.095 -2.917 0.022 -0.080 0.500
O2 C7 #10 S1 6 1 15 0 109.095 -2.917 0.011 -0.023 0.300
S1 C7 #10 H7 15 1 5 0 107.014 -2.595 0.022 -0.036 0.255
H7 C7 #10 S1 5 1 15 0 107.014 -2.595 0.003 0.000 0.018
C3 C7 #10 O2 1 1 6 0 110.395 2.262 0.032 0.031 0.173
O2 C7 #10 C3 6 1 1 0 110.395 2.262 0.011 0.025 0.417
C3 C7 #10 H7 1 1 5 0 111.222 0.673 0.032 0.012 0.227
H7 C7 #10 C3 5 1 1 0 111.222 0.673 0.003 0.000 0.070
O2 C7 #10 H7 6 1 5 0 109.068 0.491 0.011 0.006 0.436
H7 C7 #10 O2 5 1 6 0 109.068 0.491 0.003 0.000 0.013
C2 C9 #13 H8 1 1 5 0 111.380 0.831 0.021 0.010 0.227
H8 C9 #13 C2 5 1 1 0 111.380 0.831 0.001 0.000 0.070
C2 C9 #13 H9 1 1 5 0 111.686 1.137 0.021 0.013 0.227
H9 C9 #13 C2 5 1 1 0 111.686 1.137 0.002 0.000 0.070
C2 C9 #13 H10 1 1 5 0 109.984 -0.565 0.021 -0.007 0.227
H10 C9 #13 C2 5 1 1 0 109.984 -0.565 0.003 0.000 0.070
H8 C9 #13 H9 5 1 5 0 109.048 0.212 0.001 0.000 0.115
H9 C9 #13 H8 5 1 5 0 109.048 0.212 0.002 0.000 0.115
H8 C9 #13 H10 5 1 5 0 108.386 -0.450 0.001 0.000 0.115
H10 C9 #13 H8 5 1 5 0 108.386 -0.450 0.003 0.000 0.115
H9 C9 #13 H10 5 1 5 0 106.172 -2.664 0.002 -0.002 0.115
H10 C9 #13 H9 5 1 5 0 106.172 -2.664 0.003 -0.002 0.115
C4 O3 #14 H13 1 6 21 0 105.592 -0.911 0.019 -0.011 0.256
H13 O3 #14 C4 21 6 1 0 105.592 -0.911 0.006 -0.002 0.143
C5 O4 #15 H14 1 6 21 0 105.483 -1.020 0.009 -0.006 0.256
H14 O4 #15 C5 21 6 1 0 105.483 -1.020 0.007 -0.003 0.143
C6 C10 #16 O5 1 1 6 0 109.516 1.383 0.024 0.014 0.173
O5 C10 #16 C6 6 1 1 0 109.516 1.383 0.012 0.017 0.417
C6 C10 #16 H11 1 1 5 0 111.743 1.194 0.024 0.016 0.227
H11 C10 #16 C6 5 1 1 0 111.743 1.194 0.001 0.000 0.070
C6 C10 #16 H12 1 1 5 0 111.131 0.582 0.024 0.008 0.227
H12 C10 #16 C6 5 1 1 0 111.131 0.582 0.002 0.000 0.070
O5 C10 #16 H11 6 1 5 0 108.205 -0.372 0.012 -0.005 0.436
H11 C10 #16 O5 5 1 6 0 108.205 -0.372 0.001 0.000 0.013
O5 C10 #16 H12 6 1 5 0 107.182 -1.395 0.012 -0.018 0.436
H12 C10 #16 O5 5 1 6 0 107.182 -1.395 0.002 0.000 0.013
H11 C10 #16 H12 5 1 5 0 108.915 0.079 0.001 0.000 0.115
H12 C10 #16 H11 5 1 5 0 108.915 0.079 0.002 0.000 0.115
C10 O5 #17 H15 1 6 21 0 105.616 -0.887 0.012 -0.007 0.256
H15 O5 #17 C10 21 6 1 0 105.616 -0.887 0.005 -0.002 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7134
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #2 C2 #3 O1 15 1 1 6 0 62.565 0.001 0.000 0.000 0.300
S1 C1 #2 C2 #3 C9 15 1 1 1 0 -176.175 0.002 -0.714 0.698 0.000
S1 C1 #2 C2 #3 H2 15 1 1 5 0 -57.874 0.414 1.142 -0.644 0.367
S1 C7 #10 C3 #5 O1 15 1 1 6 0 -62.407 0.001 0.000 0.000 0.300
S1 C7 #10 C3 #5 C4 15 1 1 1 0 178.580 0.000 -0.714 0.698 0.000
S1 C7 #10 C3 #5 H3 15 1 1 5 0 60.093 0.372 1.142 -0.644 0.367
S1 C7 #10 O2 #9 C6 15 1 6 1 0 175.920 0.002 0.000 0.000 0.200
C1 S1 #1 C7 #10 C3 1 15 1 1 0 52.768 -0.718 -1.047 0.170 0.398
C1 S1 #1 C7 #10 O2 1 15 1 6 0 173.974 0.010 0.000 0.000 0.400
C1 S1 #1 C7 #10 H7 1 15 1 5 0 -68.156 0.605 1.143 -0.231 0.447
C1 C2 #3 O1 #4 C3 1 1 6 1 0 -66.045 0.171 -0.681 0.755 0.755
C1 C2 #3 C9 #13 H8 1 1 1 5 0 54.780 0.088 0.639 -0.630 0.264
C1 C2 #3 C9 #13 H9 1 1 1 5 0 -67.419 -0.085 0.639 -0.630 0.264
C1 C2 #3 C9 #13 H10 1 1 1 5 0 174.965 0.001 0.639 -0.630 0.264
C2 C1 #2 S1 #1 C7 1 1 15 1 0 -52.858 -0.718 -1.047 0.170 0.398
C2 O1 #4 C3 #5 C4 1 6 1 1 0 -174.462 0.021 -0.681 0.755 0.755
C2 O1 #4 C3 #5 C7 1 6 1 1 0 65.883 0.167 -0.681 0.755 0.755
C2 O1 #4 C3 #5 H3 1 6 1 5 0 -58.218 0.668 0.571 0.319 0.570
O1 C2 #3 C1 #2 C8 6 1 1 4 0 -61.779 0.001 0.000 0.000 0.300
O1 C2 #3 C1 #2 H1 6 1 1 5 0 178.294 0.001 -0.654 1.072 0.279
O1 C2 #3 C9 #13 H8 6 1 1 5 0 179.367 0.000 -0.654 1.072 0.279
O1 C2 #3 C9 #13 H9 6 1 1 5 0 57.168 0.254 -0.654 1.072 0.279
O1 C2 #3 C9 #13 H10 6 1 1 5 0 -60.448 0.323 -0.654 1.072 0.279
O1 C3 #5 C4 #6 C5 6 1 1 1 0 -176.708 0.009 -0.688 1.757 0.477
O1 C3 #5 C4 #6 O3 6 1 1 6 0 62.764 1.407 0.408 1.397 0.961
O1 C3 #5 C4 #6 H4 6 1 1 5 0 -53.777 0.185 -0.654 1.072 0.279
O1 C3 #5 C7 #10 O2 6 1 1 6 0 177.170 0.009 0.408 1.397 0.961
O1 C3 #5 C7 #10 H7 6 1 1 5 0 55.953 0.229 -0.654 1.072 0.279
C3 O1 #4 C2 #3 C9 1 6 1 1 0 169.695 0.072 -0.681 0.755 0.755
C3 O1 #4 C2 #3 H2 1 6 1 5 0 55.141 0.673 0.571 0.319 0.570
C3 C4 #6 C5 #7 C6 1 1 1 1 0 53.179 0.529 0.103 0.681 0.332
C3 C4 #6 C5 #7 O4 1 1 1 6 0 175.301 0.018 -0.688 1.757 0.477
C3 C4 #6 C5 #7 H5 1 1 1 5 0 -67.839 -0.089 0.639 -0.630 0.264
C3 C4 #6 O3 #14 H13 1 1 6 21 0 -52.413 0.179 0.000 0.270 0.237
C3 C7 #10 O2 #9 C6 1 1 6 1 0 -63.138 0.112 -0.681 0.755 0.755
C4 C3 #5 C7 #10 O2 1 1 1 6 0 58.157 0.744 -0.688 1.757 0.477
C4 C3 #5 C7 #10 H7 1 1 1 5 0 -63.060 -0.035 0.639 -0.630 0.264
C4 C5 #7 C6 #8 O2 1 1 1 6 0 -55.332 0.656 -0.688 1.757 0.477
C4 C5 #7 C6 #8 C10 1 1 1 1 0 -174.750 0.012 0.103 0.681 0.332
C4 C5 #7 C6 #8 H6 1 1 1 5 0 64.810 -0.056 0.639 -0.630 0.264
C4 C5 #7 O4 #15 H14 1 1 6 21 0 48.766 0.173 0.000 0.270 0.237
C5 C4 #6 C3 #5 C7 1 1 1 1 0 -54.023 0.536 0.103 0.681 0.332
C5 C4 #6 C3 #5 H3 1 1 1 5 0 66.659 -0.077 0.639 -0.630 0.264
C5 C4 #6 O3 #14 H13 1 1 6 21 0 -174.386 0.008 0.000 0.270 0.237
C5 C6 #8 O2 #9 C7 1 1 6 1 0 61.453 0.080 -0.681 0.755 0.755
C5 C6 #8 C10 #16 O5 1 1 1 6 0 178.476 0.002 -0.688 1.757 0.477
C5 C6 #8 C10 #16 H11 1 1 1 5 0 -61.643 -0.016 0.639 -0.630 0.264
C5 C6 #8 C10 #16 H12 1 1 1 5 0 60.247 0.003 0.639 -0.630 0.264
C6 C5 #7 C4 #6 O3 1 1 1 6 0 174.657 0.023 -0.688 1.757 0.477
C6 C5 #7 C4 #6 H4 1 1 1 5 0 -69.938 -0.109 0.639 -0.630 0.264
C6 C5 #7 O4 #15 H14 1 1 6 21 0 170.029 0.024 0.000 0.270 0.237
C6 O2 #9 C7 #10 H7 1 6 1 5 0 59.351 0.667 0.571 0.319 0.570
C6 C10 #16 O5 #17 H15 1 1 6 21 0 -49.072 0.173 0.000 0.270 0.237
O2 C6 #8 C5 #7 O4 6 1 1 6 0 -176.200 0.016 0.408 1.397 0.961
O2 C6 #8 C5 #7 H5 6 1 1 5 0 64.969 0.419 -0.654 1.072 0.279
O2 C6 #8 C10 #16 O5 6 1 1 6 0 57.281 1.308 0.408 1.397 0.961
O2 C6 #8 C10 #16 H11 6 1 1 5 0 177.163 0.004 -0.654 1.072 0.279
O2 C6 #8 C10 #16 H12 6 1 1 5 0 -60.947 0.334 -0.654 1.072 0.279
O2 C7 #10 C3 #5 H3 6 1 1 5 0 -60.330 0.320 -0.654 1.072 0.279
C7 S1 #1 C1 #2 C8 1 15 1 4 0 71.908 0.038 0.000 0.000 0.400
C7 S1 #1 C1 #2 H1 1 15 1 5 0 -170.186 0.031 1.143 -0.231 0.447
C7 C3 #5 C4 #6 O3 1 1 1 6 0 -174.551 0.024 -0.688 1.757 0.477
C7 C3 #5 C4 #6 H4 1 1 1 5 0 68.909 -0.100 0.639 -0.630 0.264
C7 O2 #9 C6 #8 C10 1 6 1 1 0 -176.734 0.007 -0.681 0.755 0.755
C7 O2 #9 C6 #8 H6 1 6 1 5 0 -60.352 0.668 0.571 0.319 0.570
C8 C1 #2 C2 #3 C9 4 1 1 1 0 59.481 0.000 0.000 0.000 0.300
C8 C1 #2 C2 #3 H2 4 1 1 5 0 177.782 0.001 0.000 0.000 0.300
C9 C2 #3 C1 #2 H1 1 1 1 5 0 -60.446 0.000 0.639 -0.630 0.264
O3 C4 #6 C3 #5 H3 6 1 1 5 0 -53.869 0.187 -0.654 1.072 0.279
O3 C4 #6 C5 #7 O4 6 1 1 6 0 -63.222 1.416 0.408 1.397 0.961
O3 C4 #6 C5 #7 H5 6 1 1 5 0 53.639 0.182 -0.654 1.072 0.279
O4 C5 #7 C4 #6 H4 6 1 1 5 0 52.183 0.153 -0.654 1.072 0.279
O4 C5 #7 C6 #8 C10 6 1 1 1 0 64.382 0.942 -0.688 1.757 0.477
O4 C5 #7 C6 #8 H6 6 1 1 5 0 -56.058 0.231 -0.654 1.072 0.279
C10 C6 #8 C5 #7 H5 1 1 1 5 0 -54.449 0.094 0.639 -0.630 0.264
O5 C10 #16 C6 #8 H6 6 1 1 5 0 -59.290 0.299 -0.654 1.072 0.279
H1 C1 #2 C2 #3 H2 5 1 1 5 0 57.855 -0.775 0.284 -1.386 0.314
H2 C2 #3 C9 #13 H8 5 1 1 5 0 -65.123 -0.933 0.284 -1.386 0.314
H2 C2 #3 C9 #13 H9 5 1 1 5 0 172.678 -0.010 0.284 -1.386 0.314
H2 C2 #3 C9 #13 H10 5 1 1 5 0 55.062 -0.703 0.284 -1.386 0.314
H3 C3 #5 C4 #6 H4 5 1 1 5 0 -170.409 -0.017 0.284 -1.386 0.314
H3 C3 #5 C7 #10 H7 5 1 1 5 0 178.453 0.000 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H5 5 1 1 5 0 169.044 -0.022 0.284 -1.386 0.314
H4 C4 #6 O3 #14 H13 5 1 6 21 0 67.207 0.191 0.596 -0.276 0.346
H5 C5 #7 C6 #8 H6 5 1 1 5 0 -174.889 -0.005 0.284 -1.386 0.314
H5 C5 #7 O4 #15 H14 5 1 6 21 0 -69.300 0.182 0.596 -0.276 0.346
H6 C6 #8 C10 #16 H11 5 1 1 5 0 60.591 -0.840 0.284 -1.386 0.314
H6 C6 #8 C10 #16 H12 5 1 1 5 0 -177.519 -0.001 0.284 -1.386 0.314
H11 C10 #16 O5 #17 H15 5 1 6 21 0 -171.099 0.015 0.596 -0.276 0.346
H12 C10 #16 O5 #17 H15 5 1 6 21 0 71.587 0.175 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 11.5492
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
106.810 18.892 52.904 -34.012 86.773 1.146
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #4 S1 #1 3.172 1.010 2.161 -1.151 19.914 4.057 0.117
C3 #5 C1 #2 3.000 0.855 1.645 -0.790 9.832 3.938 0.068
C4 #6 S1 #1 4.132 -0.128 0.148 -0.276 -7.670 4.180 0.128
C4 #6 C1 #2 4.405 -0.049 0.016 -0.065 8.974 3.938 0.068
C4 #6 C2 #3 3.713 -0.057 0.142 -0.199 5.188 3.938 0.068
C5 #7 S1 #1 4.585 -0.101 0.038 -0.140 -9.227 4.180 0.128
C5 #7 O1 #4 3.765 -0.068 0.069 -0.137 -10.237 3.771 0.068
C6 #8 S1 #1 3.996 -0.117 0.226 -0.344 -7.928 4.180 0.128
C6 #8 O1 #4 4.205 -0.050 0.016 -0.066 -12.238 3.771 0.068
C6 #8 C3 #5 2.903 1.318 2.294 -0.976 6.613 3.938 0.068
O2 #9 C1 #2 4.064 -0.057 0.026 -0.083 -14.579 3.771 0.068
O2 #9 C2 #3 4.301 -0.045 0.012 -0.057 -11.966 3.771 0.068
O2 #9 O1 #4 3.725 -0.071 0.042 -0.113 20.689 3.558 0.076
O2 #9 C4 #6 2.867 0.881 1.683 -0.802 -13.388 3.771 0.068
C7 #10 C2 #3 3.001 0.851 1.640 -0.788 11.657 3.938 0.068
C7 #10 C5 #7 2.887 1.406 2.415 -1.009 12.108 3.938 0.068
C8 #11 O1 #4 3.001 0.721 1.427 -0.706 -16.325 3.909 0.064
C8 #11 C3 #5 3.673 -0.025 0.229 -0.254 8.919 4.053 0.067
C8 #11 C7 #10 3.244 0.393 0.960 -0.567 13.769 4.053 0.067
N1 #12 S1 #1 3.726 -0.019 0.517 -0.535 16.903 4.162 0.130
N1 #12 C2 #3 3.521 -0.017 0.262 -0.279 -10.880 3.914 0.070
N1 #12 O1 #4 3.773 -0.071 0.064 -0.135 27.100 3.742 0.071
N1 #12 C3 #5 4.476 -0.046 0.012 -0.058 -11.445 3.914 0.070
N1 #12 C7 #10 3.978 -0.069 0.057 -0.126 -23.425 3.914 0.070
C9 #13 S1 #1 4.174 -0.128 0.130 -0.259 0.000 4.180 0.128
C9 #13 C3 #5 3.700 -0.055 0.149 -0.204 0.000 3.938 0.068
C9 #13 C7 #10 4.429 -0.048 0.015 -0.063 0.000 3.938 0.068
C9 #13 C8 #11 3.019 1.139 2.039 -0.900 0.000 4.053 0.067
C9 #13 N1 #12 3.767 -0.066 0.113 -0.179 0.000 3.914 0.070
O3 #14 C2 #3 4.130 -0.054 0.021 -0.075 -15.124 3.771 0.068
O3 #14 O1 #4 2.840 0.471 1.130 -0.659 32.814 3.558 0.076
O3 #14 C6 #8 3.761 -0.068 0.070 -0.138 -12.443 3.771 0.068
O3 #14 C7 #10 3.771 -0.068 0.068 -0.136 -22.607 3.771 0.068
O4 #15 C3 #5 3.771 -0.068 0.068 -0.136 -12.410 3.771 0.068
O4 #15 O2 #9 3.702 -0.072 0.046 -0.118 25.278 3.558 0.076
O4 #15 C7 #10 4.168 -0.052 0.018 -0.070 -27.300 3.771 0.068
O4 #15 O3 #14 2.840 0.472 1.131 -0.659 39.851 3.558 0.076
C10 #16 S1 #1 5.037 -0.064 0.011 -0.075 -8.408 4.180 0.128
C10 #16 C3 #5 4.297 -0.055 0.022 -0.076 5.988 3.938 0.068
C10 #16 C4 #6 3.876 -0.067 0.083 -0.150 4.974 3.938 0.068
C10 #16 C7 #10 3.702 -0.055 0.148 -0.203 9.479 3.938 0.068
C10 #16 O4 #15 2.996 0.454 1.059 -0.605 -15.570 3.771 0.068
O5 #17 C5 #7 3.782 -0.068 0.065 -0.133 -12.376 3.771 0.068
O5 #17 O2 #9 2.769 0.706 1.481 -0.775 33.639 3.558 0.076
O5 #17 C7 #10 4.079 -0.057 0.025 -0.081 -27.892 3.771 0.068
H1 #18 O1 #4 3.410 -0.034 0.025 -0.060 0.000 3.325 0.035
H1 #18 C7 #10 3.724 -0.027 0.018 -0.045 0.000 3.599 0.028
H1 #18 N1 #12 3.162 0.002 0.131 -0.129 0.000 3.563 0.030
H1 #18 C9 #13 2.789 0.277 0.570 -0.293 0.000 3.599 0.028
H2 #19 S1 #1 2.925 0.765 1.367 -0.602 0.000 3.929 0.044
H2 #19 C3 #5 2.593 0.717 1.184 -0.467 0.000 3.599 0.028
H2 #19 C7 #10 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028
H2 #19 C8 #11 3.444 -0.013 0.076 -0.089 0.000 3.763 0.025
H2 #19 H1 #18 2.475 0.057 0.198 -0.141 0.000 2.970 0.022
H3 #20 S1 #1 2.969 0.628 1.174 -0.546 0.000 3.929 0.044
H3 #20 C1 #2 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H3 #20 C2 #3 2.623 0.627 1.061 -0.434 0.000 3.599 0.028
H3 #20 C5 #7 2.796 0.268 0.556 -0.289 0.000 3.599 0.028
H3 #20 C6 #8 3.316 -0.017 0.079 -0.096 0.000 3.599 0.028
H3 #20 O2 #9 2.725 0.134 0.391 -0.257 0.000 3.325 0.035
H3 #20 O3 #14 2.619 0.271 0.603 -0.332 0.000 3.325 0.035
H3 #20 H2 #19 2.335 0.171 0.376 -0.205 0.000 2.970 0.022
H4 #21 O1 #4 2.607 0.291 0.632 -0.342 0.000 3.325 0.035
H4 #21 C6 #8 2.835 0.216 0.480 -0.264 0.000 3.599 0.028
H4 #21 O2 #9 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035
H4 #21 C7 #10 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H4 #21 O4 #15 2.616 0.276 0.611 -0.334 0.000 3.325 0.035
H4 #21 H3 #20 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H5 #22 C3 #5 2.823 0.230 0.501 -0.271 0.000 3.599 0.028
H5 #22 O2 #9 2.749 0.111 0.355 -0.243 0.000 3.325 0.035
H5 #22 C7 #10 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H5 #22 O3 #14 2.604 0.296 0.641 -0.344 0.000 3.325 0.035
H5 #22 C10 #16 2.740 0.357 0.686 -0.328 0.000 3.599 0.028
H5 #22 H3 #20 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022
H5 #22 H4 #21 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #23 S1 #1 4.279 -0.036 0.015 -0.051 0.000 3.929 0.044
H6 #23 C3 #5 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H6 #23 C4 #6 2.802 0.259 0.543 -0.285 0.000 3.599 0.028
H6 #23 C7 #10 2.623 0.625 1.059 -0.434 0.000 3.599 0.028
H6 #23 O4 #15 2.696 0.164 0.440 -0.275 0.000 3.325 0.035
H6 #23 O5 #17 2.643 0.234 0.547 -0.313 0.000 3.325 0.035
H6 #23 H4 #21 2.689 -0.008 0.075 -0.082 0.000 2.970 0.022
H6 #23 H5 #22 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022
H7 #24 C1 #2 2.958 0.100 0.301 -0.201 0.000 3.599 0.028
H7 #24 C2 #3 3.372 -0.022 0.064 -0.086 0.000 3.599 0.028
H7 #24 O1 #4 2.749 0.111 0.354 -0.243 0.000 3.325 0.035
H7 #24 C4 #6 2.771 0.304 0.610 -0.306 0.000 3.599 0.028
H7 #24 C5 #7 3.268 -0.012 0.094 -0.105 0.000 3.599 0.028
H7 #24 C6 #8 2.623 0.625 1.059 -0.434 0.000 3.599 0.028
H7 #24 C8 #11 2.900 0.269 0.540 -0.271 0.000 3.763 0.025
H7 #24 N1 #12 3.342 -0.024 0.067 -0.090 0.000 3.563 0.030
H7 #24 H3 #20 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H7 #24 H4 #21 2.645 -0.001 0.091 -0.092 0.000 2.970 0.022
H7 #24 H6 #23 2.383 0.121 0.301 -0.180 0.000 2.970 0.022
H8 #25 C1 #2 2.781 0.289 0.588 -0.299 0.000 3.599 0.028
H8 #25 O1 #4 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H8 #25 C8 #11 3.320 0.005 0.118 -0.113 0.000 3.763 0.025
H8 #25 H1 #18 2.570 0.018 0.128 -0.111 0.000 2.970 0.022
H8 #25 H2 #19 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
H9 #26 C1 #2 2.885 0.161 0.397 -0.236 0.000 3.599 0.028
H9 #26 O1 #4 2.638 0.242 0.559 -0.317 0.000 3.325 0.035
H9 #26 C8 #11 2.782 0.469 0.823 -0.354 0.000 3.763 0.025
H9 #26 N1 #12 3.213 -0.009 0.108 -0.117 0.000 3.563 0.030
H9 #26 H2 #19 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H10 #27 C1 #2 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028
H10 #27 O1 #4 2.638 0.240 0.557 -0.317 0.000 3.325 0.035
H10 #27 H2 #19 2.418 0.093 0.257 -0.164 0.000 2.970 0.022
H11 #28 C5 #7 2.816 0.239 0.515 -0.276 0.000 3.599 0.028
H11 #28 O2 #9 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H11 #28 O4 #15 2.720 0.139 0.399 -0.260 0.000 3.325 0.035
H11 #28 H5 #22 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022
H11 #28 H6 #23 2.502 0.043 0.175 -0.131 0.000 2.970 0.022
H12 #29 C5 #7 2.796 0.266 0.554 -0.288 0.000 3.599 0.028
H12 #29 O2 #9 2.672 0.194 0.486 -0.292 0.000 3.325 0.035
H12 #29 O4 #15 3.396 -0.035 0.027 -0.061 0.000 3.325 0.035
H12 #29 H5 #22 2.553 0.023 0.139 -0.115 0.000 2.970 0.022
H12 #29 H6 #23 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H13 #30 O1 #4 2.374 -0.018 0.031 -0.049 -30.691 2.469 0.019
H13 #30 C3 #5 2.507 0.392 0.766 -0.374 10.910 3.276 0.033
H13 #30 C5 #7 3.242 -0.033 0.038 -0.071 8.473 3.276 0.033
H13 #30 H3 #20 2.758 -0.021 0.025 -0.046 0.000 2.792 0.021
H13 #30 H4 #21 2.284 0.083 0.238 -0.156 0.000 2.792 0.021
H14 #31 C4 #6 2.446 0.546 0.984 -0.438 11.176 3.276 0.033
H14 #31 C6 #8 3.259 -0.033 0.035 -0.068 8.430 3.276 0.033
H14 #31 O3 #14 2.343 -0.017 0.036 -0.053 -37.738 2.469 0.019
H14 #31 H4 #21 2.686 -0.020 0.035 -0.054 0.000 2.792 0.021
H14 #31 H5 #22 2.312 0.064 0.208 -0.144 0.000 2.792 0.021
H15 #32 C6 #8 2.460 0.508 0.931 -0.423 11.115 3.276 0.033
H15 #32 O2 #9 2.262 -0.010 0.056 -0.067 -32.170 2.469 0.019
H15 #32 C7 #10 3.533 -0.028 0.012 -0.040 18.906 3.276 0.033
H15 #32 H6 #23 2.764 -0.021 0.024 -0.045 0.000 2.792 0.021
H15 #32 H11 #28 2.834 -0.021 0.017 -0.038 0.000 2.792 0.021
H15 #32 H12 #29 2.329 0.055 0.192 -0.138 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-OL 2,2-DIOXIDE TRI 981051407
New Structure Name/Conformational Index: CEWCUC10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO O1 #2 OP C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB
C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB
C15 #17 CB C16 #18 CB C17 #19 CB C18 #20 CB
H10 #21 HC H11 #22 HC H12 #23 HC H13 #24 HC
H14 #25 HC H15 #26 HC H16 #27 HC H17 #28 HC
H18 #29 HC H19 #30 HC H20 #31 HC H21 #32 HC
H22 #33 HC H23 #34 HC H24 #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 O1 #2 32 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37
C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37
C15 #17 37 C16 #18 37 C17 #19 37 C18 #20 37
H10 #21 5 H11 #22 5 H12 #23 5 H13 #24 5
H14 #25 5 H15 #26 5 H16 #27 5 H17 #28 5
H18 #29 5 H19 #30 5 H20 #31 5 H21 #32 5
H22 #33 5 H23 #34 5 H24 #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000
C15 #17 0.000 C16 #18 0.000 C17 #19 0.000 C18 #20 0.000
H10 #21 0.000 H11 #22 0.000 H12 #23 0.000 H13 #24 0.000
H14 #25 0.000 H15 #26 0.000 H16 #27 0.000 H17 #28 0.000
H18 #29 0.000 H19 #30 0.000 H20 #31 0.000 H21 #32 0.000
H22 #33 0.000 H23 #34 0.000 H24 #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.117 O1 #2 -0.700 C1 #3 -0.139 C2 #4 -0.150
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150
C7 #9 -0.139 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150
C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.139 C14 #16 -0.150
C15 #17 -0.150 C16 #18 -0.150 C17 #19 -0.150 C18 #20 -0.150
H10 #21 0.150 H11 #22 0.150 H12 #23 0.150 H13 #24 0.150
H14 #25 0.150 H15 #26 0.150 H16 #27 0.150 H17 #28 0.150
H18 #29 0.150 H19 #30 0.150 H20 #31 0.150 H21 #32 0.150
H22 #33 0.150 H23 #34 0.150 H24 #35 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 113.91584
Bond Stretching 5.71722
Angle Bending 1.41243
Out-of-Plane Bending 0.00210
Stretch-Bend -0.95397
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.02875
Total Torsion 0.02875
Nonbonded
vdW Repulsion 78.51308
vdW Attraction -40.50741
Net vdW 38.00567
Electrostatic 69.70364
RMS gradient = 3.45E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #2 25 32 0 1.520 1.510 0.010 0.064 8.296
P1 #1 C1 #3 25 37 0 1.804 1.755 0.049 0.564 3.586
P1 #1 C7 #9 25 37 0 1.804 1.755 0.049 0.565 3.586
P1 #1 C13 #15 25 37 0 1.804 1.755 0.049 0.563 3.586
C1 #3 C2 #4 37 37 0 1.404 1.374 0.030 0.342 5.573
C1 #3 C6 #8 37 37 0 1.402 1.374 0.028 0.307 5.573
C2 #4 C3 #5 37 37 0 1.395 1.374 0.021 0.168 5.573
C2 #4 H10 #21 37 5 0 1.089 1.084 0.005 0.011 5.306
C3 #5 C4 #6 37 37 0 1.393 1.374 0.019 0.136 5.573
C3 #5 H11 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #6 C5 #7 37 37 0 1.394 1.374 0.020 0.147 5.573
C4 #6 H12 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
C5 #7 C6 #8 37 37 0 1.396 1.374 0.022 0.193 5.573
C5 #7 H13 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #8 H14 #25 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #9 C8 #10 37 37 0 1.404 1.374 0.030 0.340 5.573
C7 #9 C12 #14 37 37 0 1.402 1.374 0.028 0.307 5.573
C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.170 5.573
C8 #10 H15 #26 37 5 0 1.089 1.084 0.005 0.011 5.306
C9 #11 C10 #12 37 37 0 1.393 1.374 0.019 0.138 5.573
C9 #11 H16 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #12 C11 #13 37 37 0 1.394 1.374 0.020 0.147 5.573
C10 #12 H17 #28 37 5 0 1.087 1.084 0.003 0.003 5.306
C11 #13 C12 #14 37 37 0 1.396 1.374 0.022 0.193 5.573
C11 #13 H18 #29 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #14 H19 #30 37 5 0 1.087 1.084 0.003 0.003 5.306
C13 #15 C14 #16 37 37 0 1.404 1.374 0.030 0.342 5.573
C13 #15 C18 #20 37 37 0 1.403 1.374 0.029 0.309 5.573
C14 #16 C15 #17 37 37 0 1.395 1.374 0.021 0.169 5.573
C14 #16 H20 #31 37 5 0 1.089 1.084 0.005 0.011 5.306
C15 #17 C16 #18 37 37 0 1.393 1.374 0.019 0.138 5.573
C15 #17 H21 #32 37 5 0 1.087 1.084 0.003 0.004 5.306
C16 #18 C17 #19 37 37 0 1.394 1.374 0.020 0.148 5.573
C16 #18 H22 #33 37 5 0 1.087 1.084 0.003 0.003 5.306
C17 #19 C18 #20 37 37 0 1.396 1.374 0.022 0.191 5.573
C17 #19 H23 #34 37 5 0 1.087 1.084 0.003 0.004 5.306
C18 #20 H24 #35 37 5 0 1.087 1.084 0.003 0.003 5.306
TOTAL BOND STRAIN ENERGY = 5.7172
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 C1 32 25 37 0 110.846 113.430 -2.584 0.163 1.097
O1 P1 #1 C7 32 25 37 0 110.844 113.430 -2.586 0.164 1.097
O1 P1 #1 C13 32 25 37 0 110.850 113.430 -2.580 0.163 1.097
C1 P1 #1 C7 37 25 37 0 108.061 107.124 0.937 0.018 0.947
C1 P1 #1 C13 37 25 37 0 108.060 107.124 0.936 0.018 0.947
C7 P1 #1 C13 37 25 37 0 108.063 107.124 0.939 0.018 0.947
P1 C1 #3 C2 25 37 37 0 118.638 121.600 -2.962 0.141 0.718
P1 C1 #3 C6 25 37 37 0 122.671 121.600 1.071 0.018 0.718
C2 C1 #3 C6 37 37 37 0 118.690 119.977 -1.287 0.025 0.669
C1 C2 #4 C3 37 37 37 0 120.749 119.977 0.772 0.009 0.669
C1 C2 #4 H10 37 37 5 0 119.619 120.571 -0.952 0.011 0.563
C3 C2 #4 H10 37 37 5 0 119.631 120.571 -0.940 0.011 0.563
C2 C3 #5 C4 37 37 37 0 119.942 119.977 -0.035 0.000 0.669
C2 C3 #5 H11 37 37 5 0 119.941 120.571 -0.630 0.005 0.563
C4 C3 #5 H11 37 37 5 0 120.116 120.571 -0.455 0.003 0.563
C3 C4 #6 C5 37 37 37 0 119.980 119.977 0.003 0.000 0.669
C3 C4 #6 H12 37 37 5 0 119.980 120.571 -0.591 0.004 0.563
C5 C4 #6 H12 37 37 5 0 120.040 120.571 -0.531 0.003 0.563
C4 C5 #7 C6 37 37 37 0 120.141 119.977 0.164 0.000 0.669
C4 C5 #7 H13 37 37 5 0 119.893 120.571 -0.678 0.006 0.563
C6 C5 #7 H13 37 37 5 0 119.965 120.571 -0.606 0.005 0.563
C1 C6 #8 C5 37 37 37 0 120.498 119.977 0.521 0.004 0.669
C1 C6 #8 H14 37 37 5 0 120.814 120.571 0.243 0.001 0.563
C5 C6 #8 H14 37 37 5 0 118.688 120.571 -1.883 0.044 0.563
P1 C7 #9 C8 25 37 37 0 118.639 121.600 -2.961 0.141 0.718
P1 C7 #9 C12 25 37 37 0 122.666 121.600 1.066 0.018 0.718
C8 C7 #9 C12 37 37 37 0 118.694 119.977 -1.283 0.024 0.669
C7 C8 #10 C9 37 37 37 0 120.749 119.977 0.772 0.009 0.669
C7 C8 #10 H15 37 37 5 0 119.623 120.571 -0.948 0.011 0.563
C9 C8 #10 H15 37 37 5 0 119.626 120.571 -0.945 0.011 0.563
C8 C9 #11 C10 37 37 37 0 119.937 119.977 -0.040 0.000 0.669
C8 C9 #11 H16 37 37 5 0 119.943 120.571 -0.628 0.005 0.563
C10 C9 #11 H16 37 37 5 0 120.120 120.571 -0.451 0.003 0.563
C9 C10 #12 C11 37 37 37 0 119.979 119.977 0.002 0.000 0.669
C9 C10 #12 H17 37 37 5 0 119.969 120.571 -0.602 0.004 0.563
C11 C10 #12 H17 37 37 5 0 120.051 120.571 -0.520 0.003 0.563
C10 C11 #13 C12 37 37 37 0 120.144 119.977 0.167 0.000 0.669
C10 C11 #13 H18 37 37 5 0 119.887 120.571 -0.684 0.006 0.563
C12 C11 #13 H18 37 37 5 0 119.969 120.571 -0.602 0.004 0.563
C7 C12 #14 C11 37 37 37 0 120.496 119.977 0.519 0.004 0.669
C7 C12 #14 H19 37 37 5 0 120.818 120.571 0.247 0.001 0.563
C11 C12 #14 H19 37 37 5 0 118.685 120.571 -1.886 0.044 0.563
P1 C13 #15 C14 25 37 37 0 118.639 121.600 -2.961 0.141 0.718
P1 C13 #15 C18 25 37 37 0 122.673 121.600 1.073 0.018 0.718
C14 C13 #15 C18 37 37 37 0 118.686 119.977 -1.291 0.025 0.669
C13 C14 #16 C15 37 37 37 0 120.754 119.977 0.777 0.009 0.669
C13 C14 #16 H20 37 37 5 0 119.619 120.571 -0.952 0.011 0.563
C15 C14 #16 H20 37 37 5 0 119.626 120.571 -0.945 0.011 0.563
C14 C15 #17 C16 37 37 37 0 119.935 119.977 -0.042 0.000 0.669
C14 C15 #17 H21 37 37 5 0 119.945 120.571 -0.626 0.005 0.563
C16 C15 #17 H21 37 37 5 0 120.119 120.571 -0.452 0.003 0.563
C15 C16 #18 C17 37 37 37 0 119.979 119.977 0.002 0.000 0.669
C15 C16 #18 H22 37 37 5 0 119.971 120.571 -0.600 0.004 0.563
C17 C16 #18 H22 37 37 5 0 120.049 120.571 -0.522 0.003 0.563
C16 C17 #19 C18 37 37 37 0 120.146 119.977 0.169 0.000 0.669
C16 C17 #19 H23 37 37 5 0 119.884 120.571 -0.687 0.006 0.563
C18 C17 #19 H23 37 37 5 0 119.970 120.571 -0.601 0.004 0.563
C13 C18 #20 C17 37 37 37 0 120.498 119.977 0.521 0.004 0.669
C13 C18 #20 H24 37 37 5 0 120.812 120.571 0.241 0.001 0.563
C17 C18 #20 H24 37 37 5 0 118.689 120.571 -1.882 0.044 0.563
TOTAL ANGLE STRAIN ENERGY = 1.4124
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 C1 32 25 37 0 110.846 -2.584 0.010 -0.020 0.300
C1 P1 #1 O1 37 25 32 0 110.846 -2.584 0.049 -0.096 0.300
O1 P1 #1 C7 32 25 37 0 110.844 -2.586 0.010 -0.020 0.300
C7 P1 #1 O1 37 25 32 0 110.844 -2.586 0.049 -0.096 0.300
O1 P1 #1 C13 32 25 37 0 110.850 -2.580 0.010 -0.020 0.300
C13 P1 #1 O1 37 25 32 0 110.850 -2.580 0.049 -0.095 0.300
C1 P1 #1 C7 37 25 37 0 108.061 0.937 0.049 0.035 0.300
C7 P1 #1 C1 37 25 37 0 108.061 0.937 0.049 0.035 0.300
C1 P1 #1 C13 37 25 37 0 108.060 0.936 0.049 0.035 0.300
C13 P1 #1 C1 37 25 37 0 108.060 0.936 0.049 0.035 0.300
C7 P1 #1 C13 37 25 37 0 108.063 0.939 0.049 0.035 0.300
C13 P1 #1 C7 37 25 37 0 108.063 0.939 0.049 0.035 0.300
P1 C1 #3 C2 25 37 37 0 118.638 -2.962 0.049 -0.183 0.500
C2 C1 #3 P1 37 37 25 0 118.638 -2.962 0.030 -0.067 0.300
P1 C1 #3 C6 25 37 37 0 122.671 1.071 0.049 0.066 0.500
C6 C1 #3 P1 37 37 25 0 122.671 1.071 0.028 0.023 0.300
C2 C1 #3 C6 37 37 37 0 118.690 -1.287 0.030 0.040 -0.411
C6 C1 #3 C2 37 37 37 0 118.690 -1.287 0.028 0.038 -0.411
C1 C2 #4 C3 37 37 37 0 120.749 0.772 0.030 -0.024 -0.411
C3 C2 #4 C1 37 37 37 0 120.749 0.772 0.021 -0.017 -0.411
C1 C2 #4 H10 37 37 5 0 119.619 -0.952 0.030 -0.018 0.250
H10 C2 #4 C1 5 37 37 0 119.619 -0.952 0.005 -0.004 0.279
C3 C2 #4 H10 37 37 5 0 119.631 -0.940 0.021 -0.012 0.250
H10 C2 #4 C3 5 37 37 0 119.631 -0.940 0.005 -0.004 0.279
C2 C3 #5 C4 37 37 37 0 119.942 -0.035 0.021 0.001 -0.411
C4 C3 #5 C2 37 37 37 0 119.942 -0.035 0.019 0.001 -0.411
C2 C3 #5 H11 37 37 5 0 119.941 -0.630 0.021 -0.008 0.250
H11 C3 #5 C2 5 37 37 0 119.941 -0.630 0.003 -0.001 0.279
C4 C3 #5 H11 37 37 5 0 120.116 -0.455 0.019 -0.005 0.250
H11 C3 #5 C4 5 37 37 0 120.116 -0.455 0.003 -0.001 0.279
C3 C4 #6 C5 37 37 37 0 119.980 0.003 0.019 0.000 -0.411
C5 C4 #6 C3 37 37 37 0 119.980 0.003 0.020 0.000 -0.411
C3 C4 #6 H12 37 37 5 0 119.980 -0.591 0.019 -0.007 0.250
H12 C4 #6 C3 5 37 37 0 119.980 -0.591 0.003 -0.001 0.279
C5 C4 #6 H12 37 37 5 0 120.040 -0.531 0.020 -0.007 0.250
H12 C4 #6 C5 5 37 37 0 120.040 -0.531 0.003 -0.001 0.279
C4 C5 #7 C6 37 37 37 0 120.141 0.164 0.020 -0.003 -0.411
C6 C5 #7 C4 37 37 37 0 120.141 0.164 0.022 -0.004 -0.411
C4 C5 #7 H13 37 37 5 0 119.893 -0.678 0.020 -0.008 0.250
H13 C5 #7 C4 5 37 37 0 119.893 -0.678 0.003 -0.002 0.279
C6 C5 #7 H13 37 37 5 0 119.965 -0.606 0.022 -0.009 0.250
H13 C5 #7 C6 5 37 37 0 119.965 -0.606 0.003 -0.001 0.279
C1 C6 #8 C5 37 37 37 0 120.498 0.521 0.028 -0.015 -0.411
C5 C6 #8 C1 37 37 37 0 120.498 0.521 0.022 -0.012 -0.411
C1 C6 #8 H14 37 37 5 0 120.814 0.243 0.028 0.004 0.250
H14 C6 #8 C1 5 37 37 0 120.814 0.243 0.003 0.001 0.279
C5 C6 #8 H14 37 37 5 0 118.688 -1.883 0.022 -0.027 0.250
H14 C6 #8 C5 5 37 37 0 118.688 -1.883 0.003 -0.004 0.279
P1 C7 #9 C8 25 37 37 0 118.639 -2.961 0.049 -0.183 0.500
C8 C7 #9 P1 37 37 25 0 118.639 -2.961 0.030 -0.067 0.300
P1 C7 #9 C12 25 37 37 0 122.666 1.066 0.049 0.066 0.500
C12 C7 #9 P1 37 37 25 0 122.666 1.066 0.028 0.023 0.300
C8 C7 #9 C12 37 37 37 0 118.694 -1.283 0.030 0.040 -0.411
C12 C7 #9 C8 37 37 37 0 118.694 -1.283 0.028 0.038 -0.411
C7 C8 #10 C9 37 37 37 0 120.749 0.772 0.030 -0.024 -0.411
C9 C8 #10 C7 37 37 37 0 120.749 0.772 0.021 -0.017 -0.411
C7 C8 #10 H15 37 37 5 0 119.623 -0.948 0.030 -0.018 0.250
H15 C8 #10 C7 5 37 37 0 119.623 -0.948 0.005 -0.004 0.279
C9 C8 #10 H15 37 37 5 0 119.626 -0.945 0.021 -0.012 0.250
H15 C8 #10 C9 5 37 37 0 119.626 -0.945 0.005 -0.004 0.279
C8 C9 #11 C10 37 37 37 0 119.937 -0.040 0.021 0.001 -0.411
C10 C9 #11 C8 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411
C8 C9 #11 H16 37 37 5 0 119.943 -0.628 0.021 -0.008 0.250
H16 C9 #11 C8 5 37 37 0 119.943 -0.628 0.003 -0.001 0.279
C10 C9 #11 H16 37 37 5 0 120.120 -0.451 0.019 -0.005 0.250
H16 C9 #11 C10 5 37 37 0 120.120 -0.451 0.003 -0.001 0.279
C9 C10 #12 C11 37 37 37 0 119.979 0.002 0.019 0.000 -0.411
C11 C10 #12 C9 37 37 37 0 119.979 0.002 0.020 0.000 -0.411
C9 C10 #12 H17 37 37 5 0 119.969 -0.602 0.019 -0.007 0.250
H17 C10 #12 C9 5 37 37 0 119.969 -0.602 0.003 -0.001 0.279
C11 C10 #12 H17 37 37 5 0 120.051 -0.520 0.020 -0.006 0.250
H17 C10 #12 C11 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279
C10 C11 #13 C12 37 37 37 0 120.144 0.167 0.020 -0.003 -0.411
C12 C11 #13 C10 37 37 37 0 120.144 0.167 0.022 -0.004 -0.411
C10 C11 #13 H18 37 37 5 0 119.887 -0.684 0.020 -0.008 0.250
H18 C11 #13 C10 5 37 37 0 119.887 -0.684 0.003 -0.002 0.279
C12 C11 #13 H18 37 37 5 0 119.969 -0.602 0.022 -0.008 0.250
H18 C11 #13 C12 5 37 37 0 119.969 -0.602 0.003 -0.001 0.279
C7 C12 #14 C11 37 37 37 0 120.496 0.519 0.028 -0.015 -0.411
C11 C12 #14 C7 37 37 37 0 120.496 0.519 0.022 -0.012 -0.411
C7 C12 #14 H19 37 37 5 0 120.818 0.247 0.028 0.004 0.250
H19 C12 #14 C7 5 37 37 0 120.818 0.247 0.003 0.001 0.279
C11 C12 #14 H19 37 37 5 0 118.685 -1.886 0.022 -0.027 0.250
H19 C12 #14 C11 5 37 37 0 118.685 -1.886 0.003 -0.004 0.279
P1 C13 #15 C14 25 37 37 0 118.639 -2.961 0.049 -0.182 0.500
C14 C13 #15 P1 37 37 25 0 118.639 -2.961 0.030 -0.067 0.300
P1 C13 #15 C18 25 37 37 0 122.673 1.073 0.049 0.066 0.500
C18 C13 #15 P1 37 37 25 0 122.673 1.073 0.029 0.023 0.300
C14 C13 #15 C18 37 37 37 0 118.686 -1.291 0.030 0.040 -0.411
C18 C13 #15 C14 37 37 37 0 118.686 -1.291 0.029 0.038 -0.411
C13 C14 #16 C15 37 37 37 0 120.754 0.777 0.030 -0.024 -0.411
C15 C14 #16 C13 37 37 37 0 120.754 0.777 0.021 -0.017 -0.411
C13 C14 #16 H20 37 37 5 0 119.619 -0.952 0.030 -0.018 0.250
H20 C14 #16 C13 5 37 37 0 119.619 -0.952 0.005 -0.004 0.279
C15 C14 #16 H20 37 37 5 0 119.626 -0.945 0.021 -0.012 0.250
H20 C14 #16 C15 5 37 37 0 119.626 -0.945 0.005 -0.004 0.279
C14 C15 #17 C16 37 37 37 0 119.935 -0.042 0.021 0.001 -0.411
C16 C15 #17 C14 37 37 37 0 119.935 -0.042 0.019 0.001 -0.411
C14 C15 #17 H21 37 37 5 0 119.945 -0.626 0.021 -0.008 0.250
H21 C15 #17 C14 5 37 37 0 119.945 -0.626 0.003 -0.001 0.279
C16 C15 #17 H21 37 37 5 0 120.119 -0.452 0.019 -0.005 0.250
H21 C15 #17 C16 5 37 37 0 120.119 -0.452 0.003 -0.001 0.279
C15 C16 #18 C17 37 37 37 0 119.979 0.002 0.019 0.000 -0.411
C17 C16 #18 C15 37 37 37 0 119.979 0.002 0.020 0.000 -0.411
C15 C16 #18 H22 37 37 5 0 119.971 -0.600 0.019 -0.007 0.250
H22 C16 #18 C15 5 37 37 0 119.971 -0.600 0.003 -0.001 0.279
C17 C16 #18 H22 37 37 5 0 120.049 -0.522 0.020 -0.006 0.250
H22 C16 #18 C17 5 37 37 0 120.049 -0.522 0.003 -0.001 0.279
C16 C17 #19 C18 37 37 37 0 120.146 0.169 0.020 -0.003 -0.411
C18 C17 #19 C16 37 37 37 0 120.146 0.169 0.022 -0.004 -0.411
C16 C17 #19 H23 37 37 5 0 119.884 -0.687 0.020 -0.008 0.250
H23 C17 #19 C16 5 37 37 0 119.884 -0.687 0.003 -0.002 0.279
C18 C17 #19 H23 37 37 5 0 119.970 -0.601 0.022 -0.008 0.250
H23 C17 #19 C18 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279
C13 C18 #20 C17 37 37 37 0 120.498 0.521 0.029 -0.015 -0.411
C17 C18 #20 C13 37 37 37 0 120.498 0.521 0.022 -0.012 -0.411
C13 C18 #20 H24 37 37 5 0 120.812 0.241 0.029 0.004 0.250
H24 C18 #20 C13 5 37 37 0 120.812 0.241 0.003 0.001 0.279
C17 C18 #20 H24 37 37 5 0 118.689 -1.882 0.022 -0.026 0.250
H24 C18 #20 C17 5 37 37 0 118.689 -1.882 0.003 -0.004 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9540
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
P1 C1 C2 C6 #8 25 37 37 37 0.401 0.000 0.035
P1 C1 C6 C2 #4 25 37 37 37 -0.418 0.000 0.035
C2 C1 C6 P1 #1 37 37 37 25 0.401 0.000 0.035
C1 C2 C3 H10 #21 37 37 37 5 0.332 0.000 0.015
C1 C2 H10 C3 #5 37 37 5 37 -0.328 0.000 0.015
C3 C2 H10 C1 #3 37 37 5 37 0.328 0.000 0.015
C2 C3 C4 H11 #22 37 37 37 5 0.251 0.000 0.015
C2 C3 H11 C4 #6 37 37 5 37 -0.251 0.000 0.015
C4 C3 H11 C2 #4 37 37 5 37 0.252 0.000 0.015
C3 C4 C5 H12 #23 37 37 37 5 0.284 0.000 0.015
C3 C4 H12 C5 #7 37 37 5 37 -0.284 0.000 0.015
C5 C4 H12 C3 #5 37 37 5 37 0.284 0.000 0.015
C4 C5 C6 H13 #24 37 37 37 5 0.228 0.000 0.015
C4 C5 H13 C6 #8 37 37 5 37 -0.228 0.000 0.015
C6 C5 H13 C4 #6 37 37 5 37 0.228 0.000 0.015
C1 C6 C5 H14 #25 37 37 37 5 -0.127 0.000 0.015
C1 C6 H14 C5 #7 37 37 5 37 0.128 0.000 0.015
C5 C6 H14 C1 #3 37 37 5 37 -0.125 0.000 0.015
P1 C7 C8 C12 #14 25 37 37 37 0.406 0.000 0.035
P1 C7 C12 C8 #10 25 37 37 37 -0.423 0.000 0.035
C8 C7 C12 P1 #1 37 37 37 25 0.406 0.000 0.035
C7 C8 C9 H15 #26 37 37 37 5 0.335 0.000 0.015
C7 C8 H15 C9 #11 37 37 5 37 -0.331 0.000 0.015
C9 C8 H15 C7 #9 37 37 5 37 0.331 0.000 0.015
C8 C9 C10 H16 #27 37 37 37 5 0.241 0.000 0.015
C8 C9 H16 C10 #12 37 37 5 37 -0.241 0.000 0.015
C10 C9 H16 C8 #10 37 37 5 37 0.241 0.000 0.015
C9 C10 C11 H17 #28 37 37 37 5 0.301 0.000 0.015
C9 C10 H17 C11 #13 37 37 5 37 -0.301 0.000 0.015
C11 C10 H17 C9 #11 37 37 5 37 0.302 0.000 0.015
C10 C11 C12 H18 #29 37 37 37 5 0.215 0.000 0.015
C10 C11 H18 C12 #14 37 37 5 37 -0.214 0.000 0.015
C12 C11 H18 C10 #12 37 37 5 37 0.214 0.000 0.015
C7 C12 C11 H19 #30 37 37 37 5 -0.132 0.000 0.015
C7 C12 H19 C11 #13 37 37 5 37 0.132 0.000 0.015
C11 C12 H19 C7 #9 37 37 5 37 -0.129 0.000 0.015
P1 C13 C14 C18 #20 25 37 37 37 0.401 0.000 0.035
P1 C13 C18 C14 #16 25 37 37 37 -0.418 0.000 0.035
C14 C13 C18 P1 #1 37 37 37 25 0.401 0.000 0.035
C13 C14 C15 H20 #31 37 37 37 5 0.327 0.000 0.015
C13 C14 H20 C15 #17 37 37 5 37 -0.323 0.000 0.015
C15 C14 H20 C13 #15 37 37 5 37 0.323 0.000 0.015
C14 C15 C16 H21 #32 37 37 37 5 0.248 0.000 0.015
C14 C15 H21 C16 #18 37 37 5 37 -0.248 0.000 0.015
C16 C15 H21 C14 #16 37 37 5 37 0.248 0.000 0.015
C15 C16 C17 H22 #33 37 37 37 5 0.294 0.000 0.015
C15 C16 H22 C17 #19 37 37 5 37 -0.294 0.000 0.015
C17 C16 H22 C15 #17 37 37 5 37 0.294 0.000 0.015
C16 C17 C18 H23 #34 37 37 37 5 0.226 0.000 0.015
C16 C17 H23 C18 #20 37 37 5 37 -0.225 0.000 0.015
C18 C17 H23 C16 #18 37 37 5 37 0.226 0.000 0.015
C13 C18 C17 H24 #35 37 37 37 5 -0.128 0.000 0.015
C13 C18 H24 C17 #19 37 37 5 37 0.128 0.000 0.015
C17 C18 H24 C13 #15 37 37 5 37 -0.125 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0021
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 C1 #3 C2 #4 C3 25 37 37 37 0 -179.283 0.001 0.000 7.000 0.000
P1 C1 #3 C2 #4 H10 25 37 37 5 0 1.098 0.003 0.000 7.000 0.000
P1 C1 #3 C6 #8 C5 25 37 37 37 0 179.281 0.001 0.000 7.000 0.000
P1 C1 #3 C6 #8 H14 25 37 37 5 0 -0.868 0.002 0.000 7.000 0.000
P1 C7 #9 C8 #10 C9 25 37 37 37 0 -179.286 0.001 0.000 7.000 0.000
P1 C7 #9 C8 #10 H15 25 37 37 5 0 1.099 0.003 0.000 7.000 0.000
P1 C7 #9 C12 #14 C11 25 37 37 37 0 179.283 0.001 0.000 7.000 0.000
P1 C7 #9 C12 #14 H19 25 37 37 5 0 -0.871 0.002 0.000 7.000 0.000
P1 C13 #15 C14 #16 C15 25 37 37 37 0 -179.283 0.001 0.000 7.000 0.000
P1 C13 #15 C14 #16 H20 25 37 37 5 0 1.094 0.003 0.000 7.000 0.000
P1 C13 #15 C18 #20 C17 25 37 37 37 0 179.281 0.001 0.000 7.000 0.000
P1 C13 #15 C18 #20 H24 25 37 37 5 0 -0.867 0.002 0.000 7.000 0.000
O1 P1 #1 C1 #3 C2 32 25 37 37 0 -36.439 0.000 0.000 0.000 0.000
O1 P1 #1 C1 #3 C6 32 25 37 37 0 144.037 0.000 0.000 0.000 0.000
O1 P1 #1 C7 #9 C8 32 25 37 37 0 -36.438 0.000 0.000 0.000 0.000
O1 P1 #1 C7 #9 C12 32 25 37 37 0 144.044 0.000 0.000 0.000 0.000
O1 P1 #1 C13 #15 C14 32 25 37 37 0 -36.436 0.000 0.000 0.000 0.000
O1 P1 #1 C13 #15 C18 32 25 37 37 0 144.040 0.000 0.000 0.000 0.000
C1 P1 #1 C7 #9 C8 37 25 37 37 0 85.208 0.000 0.000 0.000 0.000
C1 P1 #1 C7 #9 C12 37 25 37 37 0 -94.310 0.000 0.000 0.000 0.000
C1 P1 #1 C13 #15 C14 37 25 37 37 0 -158.086 0.000 0.000 0.000 0.000
C1 P1 #1 C13 #15 C18 37 25 37 37 0 22.390 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.086 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H11 37 37 37 5 0 -179.796 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.053 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H13 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000
C2 C1 #3 P1 #1 C7 37 37 25 37 0 -158.084 0.000 0.000 0.000 0.000
C2 C1 #3 P1 #1 C13 37 37 25 37 0 85.213 0.000 0.000 0.000 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.243 0.000 0.000 7.000 0.000
C2 C1 #3 C6 #8 H14 37 37 37 5 0 179.609 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.109 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H12 37 37 37 5 0 -179.782 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.260 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.125 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H13 37 37 37 5 0 -179.611 0.000 0.000 7.000 0.000
C4 C3 #5 C2 #4 H10 37 37 37 5 0 179.533 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 H14 37 37 37 5 0 -179.802 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H11 37 37 37 5 0 179.600 0.000 0.000 7.000 0.000
C6 C1 #3 P1 #1 C7 37 37 25 37 0 22.392 0.000 0.000 0.000 0.000
C6 C1 #3 P1 #1 C13 37 37 25 37 0 -94.311 0.000 0.000 0.000 0.000
C6 C1 #3 C2 #4 H10 37 37 37 5 0 -179.359 0.001 0.000 7.000 0.000
C6 C5 #7 C4 #6 H12 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000
C7 P1 #1 C13 #15 C14 37 25 37 37 0 85.212 0.000 0.000 0.000 0.000
C7 P1 #1 C13 #15 C18 37 25 37 37 0 -94.311 0.000 0.000 0.000 0.000
C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.073 0.000 0.000 7.000 0.000
C7 C8 #10 C9 #11 H16 37 37 37 5 0 -179.795 0.000 0.000 7.000 0.000
C7 C12 #14 C11 #13 C10 37 37 37 37 0 0.041 0.000 0.000 7.000 0.000
C7 C12 #14 C11 #13 H18 37 37 37 5 0 179.793 0.000 0.000 7.000 0.000
C8 C7 #9 P1 #1 C13 37 37 25 37 0 -158.091 0.000 0.000 0.000 0.000
C8 C7 #9 C12 #14 C11 37 37 37 37 0 -0.235 0.000 0.000 7.000 0.000
C8 C7 #9 C12 #14 H19 37 37 37 5 0 179.612 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.127 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 H17 37 37 37 5 0 -179.779 0.000 0.000 7.000 0.000
C9 C8 #10 C7 #9 C12 37 37 37 37 0 0.251 0.000 0.000 7.000 0.000
C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.143 0.000 0.000 7.000 0.000
C9 C10 #12 C11 #13 H18 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000
C10 C9 #11 C8 #10 H15 37 37 37 5 0 179.542 0.000 0.000 7.000 0.000
C10 C11 #13 C12 #14 H19 37 37 37 5 0 -179.809 0.000 0.000 7.000 0.000
C11 C10 #12 C9 #11 H16 37 37 37 5 0 179.595 0.000 0.000 7.000 0.000
C12 C7 #9 P1 #1 C13 37 37 25 37 0 22.391 0.000 0.000 0.000 0.000
C12 C7 #9 C8 #10 H15 37 37 37 5 0 -179.364 0.001 0.000 7.000 0.000
C12 C11 #13 C10 #12 H17 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000
C13 C14 #16 C15 #17 C16 37 37 37 37 0 -0.083 0.000 0.000 7.000 0.000
C13 C14 #16 C15 #17 H21 37 37 37 5 0 -179.797 0.000 0.000 7.000 0.000
C13 C18 #20 C17 #19 C16 37 37 37 37 0 0.048 0.000 0.000 7.000 0.000
C13 C18 #20 C17 #19 H23 37 37 37 5 0 179.787 0.000 0.000 7.000 0.000
C14 C13 #15 C18 #20 C17 37 37 37 37 0 -0.242 0.000 0.000 7.000 0.000
C14 C13 #15 C18 #20 H24 37 37 37 5 0 179.609 0.000 0.000 7.000 0.000
C14 C15 #17 C16 #18 C17 37 37 37 37 0 -0.117 0.000 0.000 7.000 0.000
C14 C15 #17 C16 #18 H22 37 37 37 5 0 -179.777 0.000 0.000 7.000 0.000
C15 C14 #16 C13 #15 C18 37 37 37 37 0 0.260 0.000 0.000 7.000 0.000
C15 C16 #18 C17 #19 C18 37 37 37 37 0 0.134 0.000 0.000 7.000 0.000
C15 C16 #18 C17 #19 H23 37 37 37 5 0 -179.605 0.000 0.000 7.000 0.000
C16 C15 #17 C14 #16 H20 37 37 37 5 0 179.541 0.000 0.000 7.000 0.000
C16 C17 #19 C18 #20 H24 37 37 37 5 0 -179.807 0.000 0.000 7.000 0.000
C17 C16 #18 C15 #17 H21 37 37 37 5 0 179.597 0.000 0.000 7.000 0.000
C18 C13 #15 C14 #16 H20 37 37 37 5 0 -179.364 0.001 0.000 7.000 0.000
C18 C17 #19 C16 #18 H22 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000
H10 C2 #4 C3 #5 H11 5 37 37 5 0 -0.177 0.000 0.000 7.000 0.000
H11 C3 #5 C4 #6 H12 5 37 37 5 0 -0.072 0.000 0.000 7.000 0.000
H12 C4 #6 C5 #7 H13 5 37 37 5 0 0.061 0.000 0.000 7.000 0.000
H13 C5 #7 C6 #8 H14 5 37 37 5 0 -0.065 0.000 0.000 7.000 0.000
H15 C8 #10 C9 #11 H16 5 37 37 5 0 -0.180 0.000 0.000 7.000 0.000
H16 C9 #11 C10 #12 H17 5 37 37 5 0 -0.057 0.000 0.000 7.000 0.000
H17 C10 #12 C11 #13 H18 5 37 37 5 0 0.042 0.000 0.000 7.000 0.000
H18 C11 #13 C12 #14 H19 5 37 37 5 0 -0.057 0.000 0.000 7.000 0.000
H20 C14 #16 C15 #17 H21 5 37 37 5 0 -0.173 0.000 0.000 7.000 0.000
H21 C15 #17 C16 #18 H22 5 37 37 5 0 -0.064 0.000 0.000 7.000 0.000
H22 C16 #18 C17 #19 H23 5 37 37 5 0 0.055 0.000 0.000 7.000 0.000
H23 C17 #19 C18 #20 H24 5 37 37 5 0 -0.068 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0288
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
107.709 38.006 78.513 -40.507 69.704 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064
C3 #5 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125
C3 #5 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064
C4 #6 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125
C4 #6 C1 #3 2.808 3.783 5.580 -1.798 1.817 4.193 0.068
C5 #7 P1 #1 4.114 -0.120 0.085 -0.205 -10.021 3.995 0.125
C5 #7 C2 #4 2.785 4.091 5.983 -1.892 1.976 4.193 0.068
C6 #8 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064
C6 #8 C3 #5 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
C7 #9 C2 #4 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068
C7 #9 C5 #7 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068
C7 #9 C6 #8 3.214 0.785 1.545 -0.760 1.591 4.193 0.068
C8 #10 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064
C8 #10 C1 #3 3.651 0.041 0.375 -0.334 1.403 4.193 0.068
C8 #10 C2 #4 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068
C8 #10 C6 #8 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068
C9 #11 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125
C9 #11 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064
C9 #11 C6 #8 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068
C10 #12 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125
C10 #12 C7 #9 2.808 3.782 5.580 -1.798 1.817 4.193 0.068
C11 #13 P1 #1 4.114 -0.120 0.085 -0.206 -10.021 3.995 0.125
C11 #13 C6 #8 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068
C11 #13 C8 #10 2.785 4.091 5.983 -1.892 1.976 4.193 0.068
C12 #14 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064
C12 #14 C1 #3 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068
C12 #14 C6 #8 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068
C12 #14 C9 #11 2.791 4.015 5.884 -1.869 1.973 4.193 0.068
C13 #15 C2 #4 3.651 0.041 0.375 -0.334 1.403 4.193 0.068
C13 #15 C6 #8 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068
C13 #15 C8 #10 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068
C13 #15 C11 #13 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068
C13 #15 C12 #14 3.214 0.786 1.546 -0.760 1.591 4.193 0.068
C14 #16 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064
C14 #16 C1 #3 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068
C14 #16 C2 #4 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068
C14 #16 C7 #9 3.651 0.041 0.375 -0.334 1.403 4.193 0.068
C14 #16 C8 #10 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068
C14 #16 C12 #14 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068
C15 #17 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125
C15 #17 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064
C15 #17 C12 #14 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068
C16 #18 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125
C16 #18 C13 #15 2.808 3.782 5.579 -1.797 1.817 4.193 0.068
C17 #19 P1 #1 4.114 -0.120 0.085 -0.206 -10.021 3.995 0.125
C17 #19 C1 #3 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068
C17 #19 C12 #14 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068
C17 #19 C14 #16 2.785 4.092 5.984 -1.892 1.976 4.193 0.068
C18 #20 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064
C18 #20 C1 #3 3.214 0.785 1.545 -0.760 1.591 4.193 0.068
C18 #20 C2 #4 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068
C18 #20 C3 #5 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068
C18 #20 C5 #7 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068
C18 #20 C6 #8 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068
C18 #20 C7 #9 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068
C18 #20 C12 #14 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068
C18 #20 C15 #17 2.791 4.015 5.884 -1.869 1.973 4.193 0.068
H10 #21 P1 #1 2.878 0.154 0.547 -0.393 14.250 3.449 0.061
H10 #21 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034
H10 #21 C4 #6 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H10 #21 C5 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H10 #21 C6 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H10 #21 C13 #15 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025
H10 #21 C18 #20 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025
H11 #22 C1 #3 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025
H11 #22 C5 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H11 #22 C6 #8 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H11 #22 H10 #21 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H12 #23 C1 #3 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025
H12 #23 C2 #4 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H12 #23 C6 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #23 H11 #22 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H13 #24 C1 #3 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025
H13 #24 C2 #4 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H13 #24 C3 #5 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025
H13 #24 H12 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H14 #25 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061
H14 #25 C2 #4 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H14 #25 C3 #5 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H14 #25 C4 #6 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H14 #25 C7 #9 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025
H14 #25 C8 #10 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025
H14 #25 C11 #13 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025
H14 #25 C12 #14 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025
H14 #25 C13 #15 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025
H14 #25 C18 #20 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H14 #25 H13 #24 2.461 0.064 0.211 -0.146 2.231 2.970 0.022
H15 #26 P1 #1 2.878 0.154 0.547 -0.393 14.249 3.449 0.061
H15 #26 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034
H15 #26 C1 #3 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025
H15 #26 C6 #8 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025
H15 #26 C10 #12 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H15 #26 C11 #13 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H15 #26 C12 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H16 #27 C7 #9 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025
H16 #27 C11 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H16 #27 C12 #14 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H16 #27 H15 #26 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H17 #28 C7 #9 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025
H17 #28 C8 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H17 #28 C12 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H17 #28 H16 #27 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H18 #29 C7 #9 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025
H18 #29 C8 #10 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H18 #29 C9 #11 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025
H18 #29 H17 #28 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H19 #30 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061
H19 #30 C1 #3 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025
H19 #30 C6 #8 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H19 #30 C8 #10 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H19 #30 C9 #11 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H19 #30 C10 #12 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H19 #30 C13 #15 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025
H19 #30 C14 #16 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025
H19 #30 C17 #19 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025
H19 #30 C18 #20 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025
H19 #30 H18 #29 2.461 0.065 0.211 -0.146 2.231 2.970 0.022
H20 #31 P1 #1 2.878 0.154 0.547 -0.393 14.249 3.449 0.061
H20 #31 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034
H20 #31 C7 #9 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025
H20 #31 C12 #14 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025
H20 #31 C16 #18 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H20 #31 C17 #19 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H20 #31 C18 #20 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H21 #32 C13 #15 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025
H21 #32 C17 #19 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H21 #32 C18 #20 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H21 #32 H20 #31 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H22 #33 C13 #15 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025
H22 #33 C14 #16 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H22 #33 C18 #20 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H22 #33 H21 #32 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H23 #34 C13 #15 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025
H23 #34 C14 #16 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H23 #34 C15 #17 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H23 #34 H22 #33 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H24 #35 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061
H24 #35 C1 #3 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025
H24 #35 C2 #4 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025
H24 #35 C5 #7 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025
H24 #35 C6 #8 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025
H24 #35 C7 #9 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025
H24 #35 C12 #14 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H24 #35 C14 #16 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H24 #35 C15 #17 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H24 #35 C16 #18 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H24 #35 H23 #34 2.461 0.065 0.211 -0.146 2.231 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-ISOBUTYL-1-METHYLXANTHINE 981051407
New Structure Name/Conformational Index: CEWVIJ10
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 5
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O
N3 #5 NPYL N4 #6 N5B C1 #7 CONN C2 #8 C5B
C3 #9 C5A C4 #10 C=ON C5 #11 C5A C6 #12 CR
C7 #13 CR C8 #14 CR C9 #15 CR C10 #16 CR
H1 #17 HPYL H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC
H13 #29 HC H14 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10
N3 #5 39 N4 #6 66 C1 #7 3 C2 #8 64
C3 #9 63 C4 #10 3 C5 #11 63 C6 #12 1
C7 #13 1 C8 #14 1 C9 #15 1 C10 #16 1
H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5
H13 #29 5 H14 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.420 N2 #4 -0.423
N3 #5 0.033 N4 #6 -0.565 C1 #7 0.690 C2 #8 0.290
C3 #9 -0.237 C4 #10 0.715 C5 #11 0.037 C6 #12 0.300
C7 #13 0.300 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
H1 #17 0.270 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -123.17149
Bond Stretching 2.65717
Angle Bending 6.61758
Out-of-Plane Bending -0.00113
Stretch-Bend -0.28951
Bond Torsion
Rotatable Bonds -6.50549
Ring Bonds -1.39244
Total Torsion -7.89793
Nonbonded
vdW Repulsion 53.23810
vdW Attraction -30.77172
Net vdW 22.46639
Electrostatic -146.72406
RMS gradient = 2.71E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #7 7 3 0 1.235 1.222 0.013 0.151 12.950
O2 #2 C4 #10 7 3 0 1.227 1.222 0.005 0.019 12.950
N1 #3 C1 #7 10 3 0 1.412 1.369 0.043 0.699 5.829
N1 #3 C4 #10 10 3 0 1.396 1.369 0.027 0.299 5.829
N1 #3 C6 #12 10 1 0 1.450 1.436 0.014 0.060 4.664
N2 #4 C1 #7 10 3 0 1.399 1.369 0.030 0.354 5.829
N2 #4 C2 #8 10 64 0 1.375 1.376 -0.001 0.000 5.952
N2 #4 C7 #13 10 1 0 1.461 1.436 0.025 0.204 4.664
N3 #5 C3 #9 39 63 0 1.364 1.364 0.000 0.000 6.301
N3 #5 C5 #11 39 63 0 1.371 1.364 0.007 0.022 6.301
N3 #5 H1 #17 39 23 0 1.012 1.012 0.000 0.000 7.112
N4 #6 C2 #8 66 64 0 1.362 1.369 -0.007 0.015 4.456
N4 #6 C5 #11 66 63 0 1.318 1.313 0.005 0.017 8.326
C2 #8 C3 #9 64 63 0 1.359 1.377 -0.018 0.174 7.118
C3 #9 C4 #10 63 3 1 1.417 1.423 -0.006 0.016 5.468
C5 #11 H2 #18 63 5 0 1.082 1.080 0.002 0.002 5.531
C6 #12 H3 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H4 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H5 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #13 C8 #14 1 1 0 1.541 1.508 0.033 0.317 4.258
C7 #13 H6 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #13 H7 #23 1 5 0 1.098 1.093 0.005 0.008 4.766
C8 #14 C9 #15 1 1 0 1.530 1.508 0.022 0.141 4.258
C8 #14 C10 #16 1 1 0 1.530 1.508 0.022 0.137 4.258
C8 #14 H8 #24 1 5 0 1.097 1.093 0.004 0.006 4.766
C9 #15 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #15 H10 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #15 H11 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #16 H12 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #16 H13 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #16 H14 #30 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.6572
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 3 0 125.620 120.274 5.346 0.428 0.709
C1 N1 #3 C6 3 10 1 0 116.277 119.600 -3.323 0.203 0.821
C4 N1 #3 C6 3 10 1 0 118.098 119.600 -1.502 0.041 0.821
C1 N2 #4 C2 3 10 64 0 119.063 117.574 1.489 0.050 1.048
C1 N2 #4 C7 3 10 1 0 120.263 119.600 0.663 0.008 0.821
C2 N2 #4 C7 64 10 1 0 120.668 121.315 -0.647 0.009 0.960
C3 N3 #5 C5 63 39 63 0 106.603 109.599 -2.996 0.231 1.152
C3 N3 #5 H1 63 39 23 0 126.312 127.770 -1.458 0.026 0.551
C5 N3 #5 H1 63 39 23 0 127.085 127.770 -0.685 0.006 0.551
C2 N4 #6 C5 64 66 63 0 104.514 103.779 0.735 0.014 1.206
O1 C1 #7 N1 7 3 10 0 120.889 127.152 -6.263 0.814 0.907
O1 C1 #7 N2 7 3 10 0 121.821 127.152 -5.331 0.586 0.907
N1 C1 #7 N2 10 3 10 0 117.289 114.923 2.366 0.195 1.612
N2 C2 #8 N4 10 64 66 0 126.823 121.125 5.698 0.728 1.065
N2 C2 #8 C3 10 64 63 0 121.589 123.695 -2.106 0.092 0.937
N4 C2 #8 C3 66 64 63 0 111.587 111.621 -0.034 0.000 1.038
N3 C3 #9 C2 39 63 64 0 105.556 107.255 -1.699 0.052 0.813
N3 C3 #9 C4 39 63 3 1 130.591 125.395 5.196 0.513 0.900
C2 C3 #9 C4 64 63 3 1 123.853 130.065 -6.212 0.676 0.766
O2 C4 #10 N1 7 3 10 0 125.188 127.152 -1.964 0.078 0.907
O2 C4 #10 C3 7 3 63 1 122.231 126.456 -4.225 0.417 1.036
N1 C4 #10 C3 10 3 63 1 112.581 114.623 -2.042 0.100 1.075
N3 C5 #11 N4 39 63 66 0 111.740 110.865 0.875 0.017 1.012
N3 C5 #11 H2 39 63 5 0 122.361 121.127 1.234 0.020 0.617
N4 C5 #11 H2 66 63 5 0 125.899 125.134 0.765 0.008 0.643
N1 C6 #12 H3 10 1 5 0 108.854 107.646 1.208 0.023 0.740
N1 C6 #12 H4 10 1 5 0 109.059 107.646 1.413 0.032 0.740
N1 C6 #12 H5 10 1 5 0 112.565 107.646 4.919 0.379 0.740
H3 C6 #12 H4 5 1 5 0 108.402 108.836 -0.434 0.002 0.516
H3 C6 #12 H5 5 1 5 0 108.962 108.836 0.126 0.000 0.516
H4 C6 #12 H5 5 1 5 0 108.914 108.836 0.078 0.000 0.516
N2 C7 #13 C8 10 1 1 0 113.381 109.960 3.421 0.263 1.050
N2 C7 #13 H6 10 1 5 0 109.552 107.646 1.906 0.058 0.740
N2 C7 #13 H7 10 1 5 0 107.631 107.646 -0.015 0.000 0.740
C8 C7 #13 H6 1 1 5 0 109.747 110.549 -0.802 0.009 0.636
C8 C7 #13 H7 1 1 5 0 110.143 110.549 -0.406 0.002 0.636
H6 C7 #13 H7 5 1 5 0 106.115 108.836 -2.721 0.085 0.516
C7 C8 #14 C9 1 1 1 0 109.781 109.608 0.173 0.001 0.851
C7 C8 #14 C10 1 1 1 0 112.165 109.608 2.557 0.120 0.851
C7 C8 #14 H8 1 1 5 0 109.290 110.549 -1.259 0.022 0.636
C9 C8 #14 C10 1 1 1 0 109.834 109.608 0.226 0.001 0.851
C9 C8 #14 H8 1 1 5 0 107.782 110.549 -2.767 0.109 0.636
C10 C8 #14 H8 1 1 5 0 107.870 110.549 -2.679 0.102 0.636
C8 C9 #15 H9 1 1 5 0 110.800 110.549 0.251 0.001 0.636
C8 C9 #15 H10 1 1 5 0 111.295 110.549 0.746 0.008 0.636
C8 C9 #15 H11 1 1 5 0 110.835 110.549 0.286 0.001 0.636
H9 C9 #15 H10 5 1 5 0 108.066 108.836 -0.770 0.007 0.516
H9 C9 #15 H11 5 1 5 0 107.680 108.836 -1.156 0.015 0.516
H10 C9 #15 H11 5 1 5 0 108.025 108.836 -0.811 0.007 0.516
C8 C10 #16 H12 1 1 5 0 111.226 110.549 0.677 0.006 0.636
C8 C10 #16 H13 1 1 5 0 110.722 110.549 0.173 0.000 0.636
C8 C10 #16 H14 1 1 5 0 111.305 110.549 0.756 0.008 0.636
H12 C10 #16 H13 5 1 5 0 107.281 108.836 -1.555 0.028 0.516
H12 C10 #16 H14 5 1 5 0 108.229 108.836 -0.607 0.004 0.516
H13 C10 #16 H14 5 1 5 0 107.917 108.836 -0.919 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 6.6176
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 3 0 125.620 5.346 0.043 -0.125 -0.219
C4 N1 #3 C1 3 10 3 0 125.620 5.346 0.027 -0.081 -0.219
C1 N1 #3 C6 3 10 1 0 116.277 -3.323 0.043 -0.121 0.340
C6 N1 #3 C1 1 10 3 0 116.277 -3.323 0.014 0.002 -0.021
C4 N1 #3 C6 3 10 1 0 118.098 -1.502 0.027 -0.035 0.340
C6 N1 #3 C4 1 10 3 0 118.098 -1.502 0.014 0.001 -0.021
C1 N2 #4 C2 3 10 64 0 119.063 1.489 0.030 0.034 0.300
C2 N2 #4 C1 64 10 3 0 119.063 1.489 -0.001 -0.001 0.300
C1 N2 #4 C7 3 10 1 0 120.263 0.663 0.030 0.017 0.340
C7 N2 #4 C1 1 10 3 0 120.263 0.663 0.025 -0.001 -0.021
C2 N2 #4 C7 64 10 1 0 120.668 -0.647 -0.001 0.000 0.300
C7 N2 #4 C2 1 10 64 0 120.668 -0.647 0.025 -0.012 0.300
C3 N3 #5 C5 63 39 63 0 106.603 -2.996 0.000 0.001 0.469
C5 N3 #5 C3 63 39 63 0 106.603 -2.996 0.007 -0.025 0.469
C3 N3 #5 H1 63 39 23 0 126.312 -1.458 0.000 0.000 0.422
H1 N3 #5 C3 23 39 63 0 126.312 -1.458 0.000 0.000 -0.131
C5 N3 #5 H1 63 39 23 0 127.085 -0.685 0.007 -0.005 0.422
H1 N3 #5 C5 23 39 63 0 127.085 -0.685 0.000 0.000 -0.131
C2 N4 #6 C5 64 66 63 0 104.514 0.735 -0.007 0.002 -0.173
C5 N4 #6 C2 63 66 64 0 104.514 0.735 0.005 0.002 0.213
O1 C1 #7 N1 7 3 10 0 120.889 -6.263 0.013 -0.156 0.771
N1 C1 #7 O1 10 3 7 0 120.889 -6.263 0.043 -0.236 0.353
O1 C1 #7 N2 7 3 10 0 121.821 -5.331 0.013 -0.133 0.771
N2 C1 #7 O1 10 3 7 0 121.821 -5.331 0.030 -0.142 0.353
N1 C1 #7 N2 10 3 10 0 117.289 2.366 0.043 0.266 1.050
N2 C1 #7 N1 10 3 10 0 117.289 2.366 0.030 0.187 1.050
N2 C2 #8 N4 10 64 66 0 126.823 5.698 -0.001 -0.004 0.300
N4 C2 #8 N2 66 64 10 0 126.823 5.698 -0.007 -0.029 0.300
N2 C2 #8 C3 10 64 63 0 121.589 -2.106 -0.001 0.001 0.300
C3 C2 #8 N2 63 64 10 0 121.589 -2.106 -0.018 0.029 0.300
N4 C2 #8 C3 66 64 63 0 111.587 -0.034 -0.007 0.000 0.078
C3 C2 #8 N4 63 64 66 0 111.587 -0.034 -0.018 0.000 0.171
N3 C3 #9 C2 39 63 64 0 105.556 -1.699 0.000 0.000 0.422
C2 C3 #9 N3 64 63 39 0 105.556 -1.699 -0.018 0.032 0.409
N3 C3 #9 C4 39 63 3 1 130.591 5.196 0.000 -0.001 0.300
C4 C3 #9 N3 3 63 39 1 130.591 5.196 -0.006 -0.025 0.300
C2 C3 #9 C4 64 63 3 1 123.853 -6.212 -0.018 0.085 0.300
C4 C3 #9 C2 3 63 64 1 123.853 -6.212 -0.006 0.030 0.300
O2 C4 #10 N1 7 3 10 0 125.188 -1.964 0.005 -0.017 0.771
N1 C4 #10 O2 10 3 7 0 125.188 -1.964 0.027 -0.048 0.353
O2 C4 #10 C3 7 3 63 2 122.231 -4.225 0.005 -0.014 0.300
C3 C4 #10 O2 63 3 7 2 122.231 -4.225 -0.006 0.020 0.300
N1 C4 #10 C3 10 3 63 2 112.581 -2.042 0.027 -0.042 0.300
C3 C4 #10 N1 63 3 10 2 112.581 -2.042 -0.006 0.010 0.300
N3 C5 #11 N4 39 63 66 0 111.740 0.875 0.007 0.007 0.436
N4 C5 #11 N3 66 63 39 0 111.740 0.875 0.005 0.006 0.525
N3 C5 #11 H2 39 63 5 0 122.361 1.234 0.007 0.014 0.654
H2 C5 #11 N3 5 63 39 0 122.361 1.234 0.002 0.000 0.009
N4 C5 #11 H2 66 63 5 0 125.899 0.765 0.005 0.005 0.464
H2 C5 #11 N4 5 63 66 0 125.899 0.765 0.002 0.001 0.110
N1 C6 #12 H3 10 1 5 0 108.854 1.208 0.014 0.011 0.261
H3 C6 #12 N1 5 1 10 0 108.854 1.208 0.002 0.000 0.043
N1 C6 #12 H4 10 1 5 0 109.059 1.413 0.014 0.013 0.261
H4 C6 #12 N1 5 1 10 0 109.059 1.413 0.002 0.000 0.043
N1 C6 #12 H5 10 1 5 0 112.565 4.919 0.014 0.044 0.261
H5 C6 #12 N1 5 1 10 0 112.565 4.919 0.000 0.000 0.043
H3 C6 #12 H4 5 1 5 0 108.402 -0.434 0.002 0.000 0.115
H4 C6 #12 H3 5 1 5 0 108.402 -0.434 0.002 0.000 0.115
H3 C6 #12 H5 5 1 5 0 108.962 0.126 0.002 0.000 0.115
H5 C6 #12 H3 5 1 5 0 108.962 0.126 0.000 0.000 0.115
H4 C6 #12 H5 5 1 5 0 108.914 0.078 0.002 0.000 0.115
H5 C6 #12 H4 5 1 5 0 108.914 0.078 0.000 0.000 0.115
N2 C7 #13 C8 10 1 1 0 113.381 3.421 0.025 0.073 0.338
C8 C7 #13 N2 1 1 10 0 113.381 3.421 0.033 0.053 0.187
N2 C7 #13 H6 10 1 5 0 109.552 1.906 0.025 0.032 0.261
H6 C7 #13 N2 5 1 10 0 109.552 1.906 0.004 0.001 0.043
N2 C7 #13 H7 10 1 5 0 107.631 -0.015 0.025 0.000 0.261
H7 C7 #13 N2 5 1 10 0 107.631 -0.015 0.005 0.000 0.043
C8 C7 #13 H6 1 1 5 0 109.747 -0.802 0.033 -0.015 0.227
H6 C7 #13 C8 5 1 1 0 109.747 -0.802 0.004 -0.001 0.070
C8 C7 #13 H7 1 1 5 0 110.143 -0.406 0.033 -0.008 0.227
H7 C7 #13 C8 5 1 1 0 110.143 -0.406 0.005 0.000 0.070
H6 C7 #13 H7 5 1 5 0 106.115 -2.721 0.004 -0.003 0.115
H7 C7 #13 H6 5 1 5 0 106.115 -2.721 0.005 -0.004 0.115
C7 C8 #14 C9 1 1 1 0 109.781 0.173 0.033 0.003 0.206
C9 C8 #14 C7 1 1 1 0 109.781 0.173 0.022 0.002 0.206
C7 C8 #14 C10 1 1 1 0 112.165 2.557 0.033 0.044 0.206
C10 C8 #14 C7 1 1 1 0 112.165 2.557 0.022 0.029 0.206
C7 C8 #14 H8 1 1 5 0 109.290 -1.259 0.033 -0.024 0.227
H8 C8 #14 C7 5 1 1 0 109.290 -1.259 0.004 -0.001 0.070
C9 C8 #14 C10 1 1 1 0 109.834 0.226 0.022 0.003 0.206
C10 C8 #14 C9 1 1 1 0 109.834 0.226 0.022 0.003 0.206
C9 C8 #14 H8 1 1 5 0 107.782 -2.767 0.022 -0.035 0.227
H8 C8 #14 C9 5 1 1 0 107.782 -2.767 0.004 -0.002 0.070
C10 C8 #14 H8 1 1 5 0 107.870 -2.679 0.022 -0.033 0.227
H8 C8 #14 C10 5 1 1 0 107.870 -2.679 0.004 -0.002 0.070
C8 C9 #15 H9 1 1 5 0 110.800 0.251 0.022 0.003 0.227
H9 C9 #15 C8 5 1 1 0 110.800 0.251 0.002 0.000 0.070
C8 C9 #15 H10 1 1 5 0 111.295 0.746 0.022 0.009 0.227
H10 C9 #15 C8 5 1 1 0 111.295 0.746 0.002 0.000 0.070
C8 C9 #15 H11 1 1 5 0 110.835 0.286 0.022 0.004 0.227
H11 C9 #15 C8 5 1 1 0 110.835 0.286 0.002 0.000 0.070
H9 C9 #15 H10 5 1 5 0 108.066 -0.770 0.002 0.000 0.115
H10 C9 #15 H9 5 1 5 0 108.066 -0.770 0.002 -0.001 0.115
H9 C9 #15 H11 5 1 5 0 107.680 -1.156 0.002 -0.001 0.115
H11 C9 #15 H9 5 1 5 0 107.680 -1.156 0.002 -0.001 0.115
H10 C9 #15 H11 5 1 5 0 108.025 -0.811 0.002 -0.001 0.115
H11 C9 #15 H10 5 1 5 0 108.025 -0.811 0.002 -0.001 0.115
C8 C10 #16 H12 1 1 5 0 111.226 0.677 0.022 0.008 0.227
H12 C10 #16 C8 5 1 1 0 111.226 0.677 0.001 0.000 0.070
C8 C10 #16 H13 1 1 5 0 110.722 0.173 0.022 0.002 0.227
H13 C10 #16 C8 5 1 1 0 110.722 0.173 0.002 0.000 0.070
C8 C10 #16 H14 1 1 5 0 111.305 0.756 0.022 0.009 0.227
H14 C10 #16 C8 5 1 1 0 111.305 0.756 0.002 0.000 0.070
H12 C10 #16 H13 5 1 5 0 107.281 -1.555 0.001 -0.001 0.115
H13 C10 #16 H12 5 1 5 0 107.281 -1.555 0.002 -0.001 0.115
H12 C10 #16 H14 5 1 5 0 108.229 -0.607 0.001 0.000 0.115
H14 C10 #16 H12 5 1 5 0 108.229 -0.607 0.002 0.000 0.115
H13 C10 #16 H14 5 1 5 0 107.917 -0.919 0.002 -0.001 0.115
H14 C10 #16 H13 5 1 5 0 107.917 -0.919 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2895
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 C6 #12 3 10 3 1 0.696 0.000 -0.020
C1 N1 C6 C4 #10 3 10 1 3 -0.631 0.000 -0.020
C4 N1 C6 C1 #7 3 10 1 3 0.641 0.000 -0.020
C1 N2 C2 C7 #13 3 10 64 1 -0.770 0.000 -0.020
C1 N2 C7 C2 #8 3 10 1 64 0.779 0.000 -0.020
C2 N2 C7 C1 #7 64 10 1 3 -0.782 0.000 -0.020
C3 N3 C5 H1 #17 63 39 63 23 0.000 0.000 -0.014
C3 N3 H1 C5 #11 63 39 23 63 0.000 0.000 -0.014
C5 N3 H1 C3 #9 63 39 23 63 0.000 0.000 -0.014
O1 C1 N1 N2 #4 7 3 10 10 -0.156 0.000 0.113
O1 C1 N2 N1 #3 7 3 10 10 0.158 0.000 0.113
N1 C1 N2 O1 #1 10 3 10 7 -0.151 0.000 0.113
N2 C2 N4 C3 #9 10 64 66 63 0.057 0.000 0.040
N2 C2 C3 N4 #6 10 64 63 66 0.000 0.000 0.040
N4 C2 C3 N2 #4 66 64 63 10 0.000 0.000 0.040
N3 C3 C2 C4 #10 39 63 64 3 -0.058 0.000 0.050
N3 C3 C4 C2 #8 39 63 3 64 0.074 0.000 0.050
C2 C3 C4 N3 #5 64 63 3 39 -0.068 0.000 0.050
O2 C4 N1 C3 #9 7 3 10 63 0.065 0.000 0.116
O2 C4 C3 N1 #3 7 3 63 10 -0.062 0.000 0.116
N1 C4 C3 O2 #2 10 3 63 7 0.000 0.000 0.116
N3 C5 N4 H2 #18 39 63 66 5 0.000 0.000 0.068
N3 C5 H2 N4 #6 39 63 5 66 0.000 0.000 0.068
N4 C5 H2 N3 #5 66 63 5 39 0.000 0.000 0.068
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0011
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #7 N1 #3 C4 7 3 10 3 0 179.071 0.000 0.776 -0.585 -0.145
O1 C1 #7 N1 #3 C6 7 3 10 1 0 -0.153 -0.466 -0.319 6.294 -0.147
O1 C1 #7 N2 #4 C2 7 3 10 64 0 -179.373 0.001 0.000 6.000 0.000
O1 C1 #7 N2 #4 C7 7 3 10 1 0 -0.264 -0.466 -0.319 6.294 -0.147
O2 C4 #10 N1 #3 C1 7 3 10 3 0 -179.322 0.000 0.776 -0.585 -0.145
O2 C4 #10 N1 #3 C6 7 3 10 1 0 -0.111 -0.466 -0.319 6.294 -0.147
O2 C4 #10 C3 #9 N3 7 3 63 39 1 -0.178 0.000 0.000 2.500 0.000
O2 C4 #10 C3 #9 C2 7 3 63 64 1 179.733 0.000 0.000 2.500 0.000
N1 C1 #7 N2 #4 C2 10 3 10 64 0 0.450 0.000 0.000 6.000 0.000
N1 C1 #7 N2 #4 C7 10 3 10 1 0 179.559 0.000 0.000 6.000 0.000
N1 C4 #10 C3 #9 N3 10 3 63 39 1 179.890 0.000 0.000 2.500 0.000
N1 C4 #10 C3 #9 C2 10 3 63 64 1 -0.199 0.000 0.000 2.500 0.000
N2 C1 #7 N1 #3 C4 10 3 10 3 0 -0.753 0.001 0.000 6.000 0.000
N2 C1 #7 N1 #3 C6 10 3 10 1 0 -179.977 0.000 0.000 6.000 0.000
N2 C2 #8 N4 #6 C5 10 64 66 63 0 -179.893 0.000 0.000 7.000 0.000
N2 C2 #8 C3 #9 N3 10 64 63 39 0 179.893 0.000 0.000 7.000 0.000
N2 C2 #8 C3 #9 C4 10 64 63 3 0 -0.037 0.000 0.000 7.000 0.000
N2 C7 #13 C8 #14 C9 10 1 1 1 0 -172.408 0.012 0.000 0.000 0.300
N2 C7 #13 C8 #14 C10 10 1 1 1 0 65.189 0.006 0.000 0.000 0.300
N2 C7 #13 C8 #14 H8 10 1 1 5 0 -54.391 0.009 0.000 0.000 0.427
N3 C3 #9 C2 #8 N4 39 63 64 66 0 -0.049 0.000 0.000 7.000 0.000
N3 C5 #11 N4 #6 C2 39 63 66 64 0 -0.023 0.000 0.000 7.000 0.000
N4 C2 #8 N2 #4 C1 66 64 10 3 0 179.840 0.000 0.000 6.000 0.000
N4 C2 #8 N2 #4 C7 66 64 10 1 0 0.735 0.001 0.000 6.000 0.000
N4 C2 #8 C3 #9 C4 66 64 63 3 0 -179.979 0.000 0.000 7.000 0.000
N4 C5 #11 N3 #5 C3 66 63 39 63 0 -0.006 0.000 0.000 4.000 0.000
N4 C5 #11 N3 #5 H1 66 63 39 23 0 179.985 0.000 0.000 4.000 0.000
C1 N1 #3 C4 #10 C3 3 10 3 63 2 0.608 0.001 0.000 6.000 0.000
C1 N1 #3 C6 #12 H3 3 10 1 5 0 60.748 -0.525 -2.099 1.363 0.021
C1 N1 #3 C6 #12 H4 3 10 1 5 0 -57.345 -0.650 -2.099 1.363 0.021
C1 N1 #3 C6 #12 H5 3 10 1 5 0 -178.339 0.001 -2.099 1.363 0.021
C1 N2 #4 C2 #8 C3 3 10 64 63 0 -0.092 0.000 0.000 6.000 0.000
C1 N2 #4 C7 #13 C8 3 10 1 1 0 -100.824 0.981 -1.027 0.694 0.948
C1 N2 #4 C7 #13 H6 3 10 1 5 0 22.143 -1.813 -2.099 1.363 0.021
C1 N2 #4 C7 #13 H7 3 10 1 5 0 137.100 0.368 -2.099 1.363 0.021
C2 N2 #4 C7 #13 C8 64 10 1 1 0 78.271 0.064 0.000 0.000 0.300
C2 N2 #4 C7 #13 H6 64 10 1 5 0 -158.763 0.084 0.000 0.000 0.300
C2 N2 #4 C7 #13 H7 64 10 1 5 0 -43.806 0.051 0.000 0.000 0.300
C2 N4 #6 C5 #11 H2 64 66 63 5 0 179.982 0.000 0.000 7.000 0.000
C2 C3 #9 N3 #5 C5 64 63 39 63 0 0.033 0.000 0.000 4.000 0.000
C2 C3 #9 N3 #5 H1 64 63 39 23 0 -179.958 0.000 0.000 4.000 0.000
C3 N3 #5 C5 #11 H2 63 39 63 5 0 179.989 0.000 0.000 4.000 0.000
C3 C2 #8 N2 #4 C7 63 64 10 1 0 -179.197 0.001 0.000 6.000 0.000
C3 C2 #8 N4 #6 C5 63 64 66 63 0 0.045 0.000 0.000 7.000 0.000
C3 C4 #10 N1 #3 C6 63 3 10 1 2 179.819 0.000 0.000 6.000 0.000
C4 N1 #3 C6 #12 H3 3 10 1 5 0 -118.537 0.525 -2.099 1.363 0.021
C4 N1 #3 C6 #12 H4 3 10 1 5 0 123.370 0.499 -2.099 1.363 0.021
C4 N1 #3 C6 #12 H5 3 10 1 5 0 2.376 -2.075 -2.099 1.363 0.021
C4 C3 #9 N3 #5 C5 3 63 39 63 0 179.956 0.000 0.000 4.000 0.000
C4 C3 #9 N3 #5 H1 3 63 39 23 0 -0.035 0.000 0.000 4.000 0.000
C7 C8 #14 C9 #15 H9 1 1 1 5 0 58.731 0.025 0.639 -0.630 0.264
C7 C8 #14 C9 #15 H10 1 1 1 5 0 -61.542 -0.015 0.639 -0.630 0.264
C7 C8 #14 C9 #15 H11 1 1 1 5 0 178.214 0.000 0.639 -0.630 0.264
C7 C8 #14 C10 #16 H12 1 1 1 5 0 -63.332 -0.038 0.639 -0.630 0.264
C7 C8 #14 C10 #16 H13 1 1 1 5 0 177.482 0.000 0.639 -0.630 0.264
C7 C8 #14 C10 #16 H14 1 1 1 5 0 57.443 0.045 0.639 -0.630 0.264
C9 C8 #14 C7 #13 H6 1 1 1 5 0 64.732 -0.055 0.639 -0.630 0.264
C9 C8 #14 C7 #13 H7 1 1 1 5 0 -51.741 0.141 0.639 -0.630 0.264
C9 C8 #14 C10 #16 H12 1 1 1 5 0 174.296 0.001 0.639 -0.630 0.264
C9 C8 #14 C10 #16 H13 1 1 1 5 0 55.109 0.083 0.639 -0.630 0.264
C9 C8 #14 C10 #16 H14 1 1 1 5 0 -64.930 -0.058 0.639 -0.630 0.264
C10 C8 #14 C7 #13 H6 1 1 1 5 0 -57.670 0.042 0.639 -0.630 0.264
C10 C8 #14 C7 #13 H7 1 1 1 5 0 -174.144 0.001 0.639 -0.630 0.264
C10 C8 #14 C9 #15 H9 1 1 1 5 0 -177.493 0.000 0.639 -0.630 0.264
C10 C8 #14 C9 #15 H10 1 1 1 5 0 62.234 -0.024 0.639 -0.630 0.264
C10 C8 #14 C9 #15 H11 1 1 1 5 0 -58.010 0.036 0.639 -0.630 0.264
H1 N3 #5 C5 #11 H2 23 39 63 5 0 -0.020 0.000 0.000 4.000 0.000
H6 C7 #13 C8 #14 H8 5 1 1 5 0 -177.250 -0.001 0.284 -1.386 0.314
H7 C7 #13 C8 #14 H8 5 1 1 5 0 66.276 -0.954 0.284 -1.386 0.314
H8 C8 #14 C9 #15 H9 5 1 1 5 0 -60.218 -0.832 0.284 -1.386 0.314
H8 C8 #14 C9 #15 H10 5 1 1 5 0 179.509 0.000 0.284 -1.386 0.314
H8 C8 #14 C9 #15 H11 5 1 1 5 0 59.265 -0.809 0.284 -1.386 0.314
H8 C8 #14 C10 #16 H12 5 1 1 5 0 57.075 -0.756 0.284 -1.386 0.314
H8 C8 #14 C10 #16 H13 5 1 1 5 0 -62.111 -0.873 0.284 -1.386 0.314
H8 C8 #14 C10 #16 H14 5 1 1 5 0 177.850 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -7.8979
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-130.763 22.466 53.238 -30.772 -146.724 -6.505
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #4 O2 #2 4.094 -0.054 0.020 -0.074 19.323 3.717 0.070
N3 #5 O2 #2 2.958 0.570 1.233 -0.663 -1.567 3.776 0.068
N3 #5 N1 #3 3.670 -0.053 0.175 -0.228 -0.934 3.938 0.072
N3 #5 N2 #4 3.486 0.008 0.327 -0.318 -0.989 3.938 0.072
N4 #6 N1 #3 4.066 -0.059 0.026 -0.085 19.159 3.767 0.070
C1 #7 O2 #2 3.630 -0.062 0.108 -0.170 -26.615 3.776 0.066
C1 #7 N3 #5 4.101 -0.067 0.048 -0.116 1.833 3.984 0.070
C1 #7 N4 #6 3.687 -0.063 0.105 -0.169 -25.995 3.823 0.067
C2 #8 O1 #1 3.529 -0.017 0.223 -0.240 -11.510 3.916 0.061
C2 #8 O2 #2 3.562 -0.027 0.199 -0.226 -11.405 3.916 0.061
C2 #8 N1 #3 2.715 3.800 5.603 -1.804 -10.983 4.055 0.068
C3 #9 O1 #1 4.002 -0.060 0.046 -0.106 11.053 3.916 0.061
C3 #9 C1 #7 2.767 3.414 5.089 -1.675 -14.432 4.095 0.067
C4 #10 O1 #1 3.604 -0.060 0.118 -0.178 -27.777 3.776 0.066
C4 #10 N2 #4 2.868 1.568 2.650 -1.083 -25.817 3.938 0.070
C4 #10 N4 #6 3.604 -0.056 0.140 -0.196 -27.550 3.823 0.067
C5 #11 O2 #2 4.248 -0.050 0.021 -0.071 -1.608 3.916 0.061
C5 #11 N1 #3 4.458 -0.053 0.020 -0.073 -1.129 4.055 0.068
C5 #11 N2 #4 3.462 0.092 0.472 -0.380 -1.095 4.055 0.068
C5 #11 C1 #7 4.474 -0.054 0.021 -0.075 1.848 4.095 0.067
C5 #11 C4 #10 3.589 0.026 0.343 -0.316 1.786 4.095 0.067
C6 #12 O1 #1 2.698 1.713 2.826 -1.112 -15.503 3.747 0.067
C6 #12 O2 #2 2.800 1.088 1.966 -0.878 -14.950 3.747 0.067
C6 #12 N2 #4 3.705 -0.060 0.140 -0.200 -8.421 3.914 0.070
C6 #12 C2 #8 4.164 -0.065 0.050 -0.116 6.864 4.075 0.067
C6 #12 C3 #9 3.684 -0.022 0.234 -0.257 -4.736 4.075 0.067
C7 #13 O1 #1 2.795 1.114 2.002 -0.888 -14.977 3.747 0.067
C7 #13 N1 #3 3.752 -0.065 0.120 -0.184 -8.259 3.914 0.070
C7 #13 N4 #6 2.942 0.663 1.365 -0.703 -14.123 3.795 0.067
C7 #13 C3 #9 3.722 -0.033 0.207 -0.240 -4.689 4.075 0.067
C7 #13 C4 #10 4.329 -0.054 0.021 -0.076 16.270 3.961 0.068
C7 #13 C5 #11 4.210 -0.064 0.044 -0.108 0.854 4.075 0.067
C8 #14 O1 #1 3.656 -0.065 0.091 -0.156 0.000 3.747 0.067
C8 #14 N4 #6 3.416 -0.018 0.250 -0.267 0.000 3.795 0.067
C8 #14 C1 #7 3.438 0.048 0.388 -0.341 0.000 3.961 0.068
C8 #14 C2 #8 3.227 0.468 1.072 -0.604 0.000 4.075 0.067
C8 #14 C3 #9 4.449 -0.054 0.021 -0.075 0.000 4.075 0.067
C8 #14 C5 #11 4.642 -0.044 0.012 -0.057 0.000 4.075 0.067
C9 #15 N2 #4 3.829 -0.069 0.092 -0.161 0.000 3.914 0.070
C9 #15 C2 #8 4.529 -0.050 0.017 -0.067 0.000 4.075 0.067
C10 #16 O1 #1 3.367 -0.015 0.252 -0.267 0.000 3.747 0.067
C10 #16 N2 #4 3.081 0.543 1.203 -0.660 0.000 3.914 0.070
C10 #16 C1 #7 3.444 0.044 0.380 -0.337 0.000 3.961 0.068
C10 #16 C2 #8 3.972 -0.065 0.092 -0.157 0.000 4.075 0.067
H1 #17 C2 #8 3.152 -0.021 0.082 -0.103 6.095 3.403 0.031
H1 #17 C4 #10 2.897 0.011 0.164 -0.153 16.317 3.299 0.033
H2 #18 C2 #8 3.176 0.058 0.214 -0.156 3.361 3.793 0.025
H2 #18 C3 #9 3.226 0.038 0.178 -0.141 -2.698 3.793 0.025
H2 #18 H1 #17 2.563 -0.012 0.062 -0.074 3.860 2.792 0.021
H3 #19 O1 #1 2.671 0.156 0.430 -0.275 0.000 3.280 0.036
H3 #19 O2 #2 3.528 -0.031 0.014 -0.045 0.000 3.280 0.036
H3 #19 C1 #7 2.700 0.481 0.856 -0.375 0.000 3.633 0.027
H3 #19 C4 #10 3.141 0.023 0.165 -0.141 0.000 3.633 0.027
H4 #20 O1 #1 2.630 0.207 0.511 -0.304 0.000 3.280 0.036
H4 #20 O2 #2 3.577 -0.029 0.012 -0.041 0.000 3.280 0.036
H4 #20 C1 #7 2.678 0.533 0.927 -0.395 0.000 3.633 0.027
H4 #20 C4 #10 3.173 0.014 0.146 -0.133 0.000 3.633 0.027
H5 #21 O2 #2 2.376 0.870 1.453 -0.582 0.000 3.280 0.036
H5 #21 C1 #7 3.375 -0.019 0.069 -0.089 0.000 3.633 0.027
H5 #21 C3 #9 3.938 -0.023 0.015 -0.038 0.000 3.793 0.025
H5 #21 C4 #10 2.537 0.998 1.555 -0.558 0.000 3.633 0.027
H6 #22 O1 #1 2.403 0.760 1.302 -0.542 0.000 3.280 0.036
H6 #22 C1 #7 2.575 0.846 1.352 -0.507 0.000 3.633 0.027
H6 #22 C2 #8 3.338 0.007 0.119 -0.113 0.000 3.793 0.025
H6 #22 C9 #15 2.788 0.279 0.573 -0.294 0.000 3.599 0.028
H6 #22 C10 #16 2.775 0.298 0.600 -0.303 0.000 3.599 0.028
H7 #23 N4 #6 2.691 0.203 0.491 -0.288 0.000 3.368 0.034
H7 #23 C1 #7 3.264 -0.006 0.105 -0.110 0.000 3.633 0.027
H7 #23 C2 #8 2.633 0.950 1.469 -0.518 0.000 3.793 0.025
H7 #23 C3 #9 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025
H7 #23 C5 #11 3.978 -0.023 0.013 -0.036 0.000 3.793 0.025
H7 #23 C9 #15 2.690 0.457 0.827 -0.370 0.000 3.599 0.028
H7 #23 C10 #16 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H8 #24 N2 #4 2.724 0.356 0.695 -0.338 0.000 3.563 0.030
H8 #24 N4 #6 2.840 0.066 0.269 -0.203 0.000 3.368 0.034
H8 #24 C1 #7 3.824 -0.025 0.014 -0.039 0.000 3.633 0.027
H8 #24 C2 #8 2.957 0.222 0.470 -0.247 0.000 3.793 0.025
H8 #24 C5 #11 3.947 -0.023 0.015 -0.038 0.000 3.793 0.025
H8 #24 H6 #22 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #24 H7 #23 2.546 0.025 0.143 -0.118 0.000 2.970 0.022
H9 #25 C7 #13 2.751 0.338 0.659 -0.320 0.000 3.599 0.028
H9 #25 C10 #16 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H9 #25 H6 #22 3.147 -0.019 0.010 -0.029 0.000 2.970 0.022
H9 #25 H7 #23 2.470 0.060 0.203 -0.143 0.000 2.970 0.022
H9 #25 H8 #24 2.481 0.054 0.192 -0.139 0.000 2.970 0.022
H10 #26 C7 #13 2.781 0.289 0.588 -0.299 0.000 3.599 0.028
H10 #26 C10 #16 2.780 0.290 0.589 -0.299 0.000 3.599 0.028
H10 #26 H6 #22 2.608 0.007 0.107 -0.100 0.000 2.970 0.022
H10 #26 H7 #23 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022
H10 #26 H8 #24 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H11 #27 C7 #13 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H11 #27 C10 #16 2.739 0.358 0.688 -0.329 0.000 3.599 0.028
H11 #27 H8 #24 2.476 0.057 0.197 -0.141 0.000 2.970 0.022
H12 #28 O1 #1 3.024 -0.023 0.100 -0.123 0.000 3.280 0.036
H12 #28 N1 #3 3.793 -0.026 0.013 -0.039 0.000 3.563 0.030
H12 #28 N2 #4 2.812 0.221 0.497 -0.276 0.000 3.563 0.030
H12 #28 C1 #7 2.930 0.142 0.364 -0.222 0.000 3.633 0.027
H12 #28 C2 #8 3.585 -0.021 0.050 -0.071 0.000 3.793 0.025
H12 #28 C7 #13 2.839 0.211 0.473 -0.262 0.000 3.599 0.028
H12 #28 C9 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H12 #28 H8 #24 2.468 0.061 0.204 -0.144 0.000 2.970 0.022
H13 #29 C7 #13 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H13 #29 C9 #15 2.715 0.405 0.754 -0.349 0.000 3.599 0.028
H13 #29 H8 #24 2.494 0.047 0.182 -0.134 0.000 2.970 0.022
H13 #29 H10 #26 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H13 #29 H11 #27 2.491 0.048 0.184 -0.135 0.000 2.970 0.022
H14 #30 O1 #1 3.051 -0.026 0.090 -0.116 0.000 3.280 0.036
H14 #30 N2 #4 3.440 -0.028 0.046 -0.075 0.000 3.563 0.030
H14 #30 C1 #7 3.515 -0.026 0.042 -0.068 0.000 3.633 0.027
H14 #30 C7 #13 2.794 0.270 0.560 -0.290 0.000 3.599 0.028
H14 #30 C9 #15 2.802 0.258 0.542 -0.284 0.000 3.599 0.028
H14 #30 H6 #22 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H14 #30 H8 #24 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H14 #30 H10 #26 2.633 0.002 0.096 -0.094 0.000 2.970 0.022
H14 #30 H11 #27 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2,6-TRIMETHYL-4-PYRIDONE 1,8-BIPHENYLENEDIOL CLATHRATE (A 981051407
New Structure Name/Conformational Index: CEWYIM30
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C O2 #2 OC=C C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB
C11 #13 CB C12 #14 CB H1 #15 HOCC H2 #16 HOCC
H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37
C11 #13 37 C12 #14 37 H1 #15 29 H2 #16 29
H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.532 O2 #2 -0.532 C1 #3 0.000 C2 #4 0.083
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 0.000
C7 #9 0.000 C8 #10 0.083 C9 #11 -0.150 C10 #12 -0.150
C11 #13 -0.150 C12 #14 0.000 H1 #15 0.450 H2 #16 0.450
H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150
H7 #21 0.150 H8 #22 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 54.79923
Bond Stretching 14.95841
Angle Bending 42.04869
Out-of-Plane Bending 0.00630
Stretch-Bend -20.57686
Bond Torsion
Rotatable Bonds 1.28697
Ring Bonds 0.19191
Total Torsion 1.47888
Nonbonded
vdW Repulsion 44.98759
vdW Attraction -21.61453
Net vdW 23.37306
Electrostatic -6.48926
RMS gradient = 3.69E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #4 6 37 0 1.359 1.376 -0.017 0.119 5.614
O1 #1 H1 #15 6 29 0 0.971 0.973 -0.002 0.002 7.839
O2 #2 C8 #10 6 37 0 1.359 1.376 -0.017 0.119 5.614
O2 #2 H2 #16 6 29 0 0.971 0.973 -0.002 0.002 7.839
C1 #3 C2 #4 37 37 0 1.432 1.374 0.058 1.194 5.573
C1 #3 C6 #8 37 37 0 1.382 1.374 0.008 0.024 5.573
C1 #3 C7 #9 37 37 0 1.495 1.374 0.121 4.637 5.573
C2 #4 C3 #5 37 37 0 1.393 1.374 0.019 0.145 5.573
C3 #5 C4 #6 37 37 0 1.412 1.374 0.038 0.548 5.573
C3 #5 H3 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #6 C5 #7 37 37 0 1.399 1.374 0.025 0.244 5.573
C4 #6 H4 #18 37 5 0 1.088 1.084 0.004 0.006 5.306
C5 #7 C6 #8 37 37 0 1.431 1.374 0.057 1.169 5.573
C5 #7 H5 #19 37 5 0 1.084 1.084 0.000 0.000 5.306
C6 #8 C12 #14 37 37 0 1.476 1.374 0.102 3.415 5.573
C7 #9 C8 #10 37 37 0 1.432 1.374 0.058 1.189 5.573
C7 #9 C12 #14 37 37 0 1.382 1.374 0.008 0.025 5.573
C8 #10 C9 #11 37 37 0 1.393 1.374 0.019 0.146 5.573
C9 #11 C10 #12 37 37 0 1.412 1.374 0.038 0.546 5.573
C9 #11 H6 #20 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #12 C11 #13 37 37 0 1.399 1.374 0.025 0.245 5.573
C10 #12 H7 #21 37 5 0 1.088 1.084 0.004 0.006 5.306
C11 #13 C12 #14 37 37 0 1.431 1.374 0.057 1.169 5.573
C11 #13 H8 #22 37 5 0 1.084 1.084 0.000 0.000 5.306
TOTAL BOND STRAIN ENERGY = 14.9584
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 H1 37 6 29 0 107.381 105.409 1.972 0.061 0.726
C8 O2 #2 H2 37 6 29 0 107.375 105.409 1.966 0.061 0.726
C2 C1 #3 C6 37 37 37 0 119.958 119.977 -0.019 0.000 0.669
C2 C1 #3 C7 37 37 37 0 150.441 119.977 30.464 10.716 0.669
C6 C1 #3 C7 37 37 37 4 89.602 90.193 -0.591 0.011 1.380
O1 C2 #4 C1 6 37 37 0 121.637 116.495 5.142 0.541 0.968
O1 C2 #4 C3 6 37 37 0 119.445 116.495 2.950 0.181 0.968
C1 C2 #4 C3 37 37 37 0 118.910 119.977 -1.067 0.017 0.669
C2 C3 #5 C4 37 37 37 0 120.673 119.977 0.696 0.007 0.669
C2 C3 #5 H3 37 37 5 0 119.659 120.571 -0.912 0.010 0.563
C4 C3 #5 H3 37 37 5 0 119.663 120.571 -0.908 0.010 0.563
C3 C4 #6 C5 37 37 37 0 121.131 119.977 1.154 0.019 0.669
C3 C4 #6 H4 37 37 5 0 119.225 120.571 -1.346 0.023 0.563
C5 C4 #6 H4 37 37 5 0 119.642 120.571 -0.929 0.011 0.563
C4 C5 #7 C6 37 37 37 0 117.716 119.977 -2.261 0.076 0.669
C4 C5 #7 H5 37 37 5 0 121.873 120.571 1.302 0.021 0.563
C6 C5 #7 H5 37 37 5 0 120.410 120.571 -0.161 0.000 0.563
C1 C6 #8 C5 37 37 37 0 121.589 119.977 1.612 0.038 0.669
C1 C6 #8 C12 37 37 37 4 90.384 90.193 0.191 0.001 1.380
C5 C6 #8 C12 37 37 37 0 148.025 119.977 28.048 9.279 0.669
C1 C7 #9 C8 37 37 37 0 150.440 119.977 30.463 10.716 0.669
C1 C7 #9 C12 37 37 37 4 89.595 90.193 -0.598 0.011 1.380
C8 C7 #9 C12 37 37 37 0 119.964 119.977 -0.013 0.000 0.669
O2 C8 #10 C7 6 37 37 0 121.642 116.495 5.147 0.542 0.968
O2 C8 #10 C9 6 37 37 0 119.441 116.495 2.946 0.180 0.968
C7 C8 #10 C9 37 37 37 0 118.910 119.977 -1.067 0.017 0.669
C8 C9 #11 C10 37 37 37 0 120.669 119.977 0.692 0.007 0.669
C8 C9 #11 H6 37 37 5 0 119.662 120.571 -0.909 0.010 0.563
C10 C9 #11 H6 37 37 5 0 119.664 120.571 -0.907 0.010 0.563
C9 C10 #12 C11 37 37 37 0 121.138 119.977 1.161 0.020 0.669
C9 C10 #12 H7 37 37 5 0 119.229 120.571 -1.342 0.022 0.563
C11 C10 #12 H7 37 37 5 0 119.631 120.571 -0.940 0.011 0.563
C10 C11 #13 C12 37 37 37 0 117.715 119.977 -2.262 0.076 0.669
C10 C11 #13 H8 37 37 5 0 121.880 120.571 1.309 0.021 0.563
C12 C11 #13 H8 37 37 5 0 120.405 120.571 -0.166 0.000 0.563
C6 C12 #14 C7 37 37 37 4 90.381 90.193 0.188 0.001 1.380
C6 C12 #14 C11 37 37 37 0 148.036 119.977 28.059 9.285 0.669
C7 C12 #14 C11 37 37 37 0 121.581 119.977 1.604 0.037 0.669
TOTAL ANGLE STRAIN ENERGY = 42.0487
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 H1 37 6 29 0 107.381 1.972 -0.017 -0.020 0.241
H1 O1 #1 C2 29 6 37 0 107.381 1.972 -0.002 -0.001 0.130
C8 O2 #2 H2 37 6 29 0 107.375 1.966 -0.017 -0.020 0.241
H2 O2 #2 C8 29 6 37 0 107.375 1.966 -0.002 -0.001 0.130
C2 C1 #3 C6 37 37 37 0 119.958 -0.019 0.058 0.001 -0.411
C6 C1 #3 C2 37 37 37 0 119.958 -0.019 0.008 0.000 -0.411
C2 C1 #3 C7 37 37 37 0 150.441 30.464 0.058 -1.816 -0.411
C7 C1 #3 C2 37 37 37 0 150.441 30.464 0.121 -3.799 -0.411
C6 C1 #3 C7 37 37 37 4 89.602 -0.591 0.008 -0.004 0.300
C7 C1 #3 C6 37 37 37 4 89.602 -0.591 0.121 -0.054 0.300
O1 C2 #4 C1 6 37 37 0 121.637 5.142 -0.017 -0.181 0.830
C1 C2 #4 O1 37 37 6 0 121.637 5.142 0.058 0.253 0.339
O1 C2 #4 C3 6 37 37 0 119.445 2.950 -0.017 -0.104 0.830
C3 C2 #4 O1 37 37 6 0 119.445 2.950 0.019 0.049 0.339
C1 C2 #4 C3 37 37 37 0 118.910 -1.067 0.058 0.064 -0.411
C3 C2 #4 C1 37 37 37 0 118.910 -1.067 0.019 0.021 -0.411
C2 C3 #5 C4 37 37 37 0 120.673 0.696 0.019 -0.014 -0.411
C4 C3 #5 C2 37 37 37 0 120.673 0.696 0.038 -0.028 -0.411
C2 C3 #5 H3 37 37 5 0 119.659 -0.912 0.019 -0.011 0.250
H3 C3 #5 C2 5 37 37 0 119.659 -0.912 0.003 -0.002 0.279
C4 C3 #5 H3 37 37 5 0 119.663 -0.908 0.038 -0.022 0.250
H3 C3 #5 C4 5 37 37 0 119.663 -0.908 0.003 -0.002 0.279
C3 C4 #6 C5 37 37 37 0 121.131 1.154 0.038 -0.046 -0.411
C5 C4 #6 C3 37 37 37 0 121.131 1.154 0.025 -0.030 -0.411
C3 C4 #6 H4 37 37 5 0 119.225 -1.346 0.038 -0.032 0.250
H4 C4 #6 C3 5 37 37 0 119.225 -1.346 0.004 -0.004 0.279
C5 C4 #6 H4 37 37 5 0 119.642 -0.929 0.025 -0.015 0.250
H4 C4 #6 C5 5 37 37 0 119.642 -0.929 0.004 -0.003 0.279
C4 C5 #7 C6 37 37 37 0 117.716 -2.261 0.025 0.059 -0.411
C6 C5 #7 C4 37 37 37 0 117.716 -2.261 0.057 0.133 -0.411
C4 C5 #7 H5 37 37 5 0 121.873 1.302 0.025 0.021 0.250
H5 C5 #7 C4 5 37 37 0 121.873 1.302 0.000 0.000 0.279
C6 C5 #7 H5 37 37 5 0 120.410 -0.161 0.057 -0.006 0.250
H5 C5 #7 C6 5 37 37 0 120.410 -0.161 0.000 0.000 0.279
C1 C6 #8 C5 37 37 37 0 121.589 1.612 0.008 -0.013 -0.411
C5 C6 #8 C1 37 37 37 0 121.589 1.612 0.057 -0.095 -0.411
C1 C6 #8 C12 37 37 37 4 90.384 0.191 0.008 0.001 0.300
C12 C6 #8 C1 37 37 37 4 90.384 0.191 0.102 0.015 0.300
C5 C6 #8 C12 37 37 37 0 148.025 28.048 0.057 -1.654 -0.411
C12 C6 #8 C5 37 37 37 0 148.025 28.048 0.102 -2.950 -0.411
C1 C7 #9 C8 37 37 37 0 150.440 30.463 0.121 -3.799 -0.411
C8 C7 #9 C1 37 37 37 0 150.440 30.463 0.058 -1.813 -0.411
C1 C7 #9 C12 37 37 37 4 89.595 -0.598 0.121 -0.054 0.300
C12 C7 #9 C1 37 37 37 4 89.595 -0.598 0.008 -0.004 0.300
C8 C7 #9 C12 37 37 37 0 119.964 -0.013 0.058 0.001 -0.411
C12 C7 #9 C8 37 37 37 0 119.964 -0.013 0.008 0.000 -0.411
O2 C8 #10 C7 6 37 37 0 121.642 5.147 -0.017 -0.181 0.830
C7 C8 #10 O2 37 37 6 0 121.642 5.147 0.058 0.253 0.339
O2 C8 #10 C9 6 37 37 0 119.441 2.946 -0.017 -0.104 0.830
C9 C8 #10 O2 37 37 6 0 119.441 2.946 0.019 0.049 0.339
C7 C8 #10 C9 37 37 37 0 118.910 -1.067 0.058 0.064 -0.411
C9 C8 #10 C7 37 37 37 0 118.910 -1.067 0.019 0.021 -0.411
C8 C9 #11 C10 37 37 37 0 120.669 0.692 0.019 -0.014 -0.411
C10 C9 #11 C8 37 37 37 0 120.669 0.692 0.038 -0.027 -0.411
C8 C9 #11 H6 37 37 5 0 119.662 -0.909 0.019 -0.011 0.250
H6 C9 #11 C8 5 37 37 0 119.662 -0.909 0.003 -0.002 0.279
C10 C9 #11 H6 37 37 5 0 119.664 -0.907 0.038 -0.022 0.250
H6 C9 #11 C10 5 37 37 0 119.664 -0.907 0.003 -0.002 0.279
C9 C10 #12 C11 37 37 37 0 121.138 1.161 0.038 -0.046 -0.411
C11 C10 #12 C9 37 37 37 0 121.138 1.161 0.025 -0.030 -0.411
C9 C10 #12 H7 37 37 5 0 119.229 -1.342 0.038 -0.032 0.250
H7 C10 #12 C9 5 37 37 0 119.229 -1.342 0.004 -0.004 0.279
C11 C10 #12 H7 37 37 5 0 119.631 -0.940 0.025 -0.015 0.250
H7 C10 #12 C11 5 37 37 0 119.631 -0.940 0.004 -0.003 0.279
C10 C11 #13 C12 37 37 37 0 117.715 -2.262 0.025 0.059 -0.411
C12 C11 #13 C10 37 37 37 0 117.715 -2.262 0.057 0.133 -0.411
C10 C11 #13 H8 37 37 5 0 121.880 1.309 0.025 0.021 0.250
H8 C11 #13 C10 5 37 37 0 121.880 1.309 0.000 0.000 0.279
C12 C11 #13 H8 37 37 5 0 120.405 -0.166 0.057 -0.006 0.250
H8 C11 #13 C12 5 37 37 0 120.405 -0.166 0.000 0.000 0.279
C6 C12 #14 C7 37 37 37 4 90.381 0.188 0.102 0.014 0.300
C7 C12 #14 C6 37 37 37 4 90.381 0.188 0.008 0.001 0.300
C6 C12 #14 C11 37 37 37 0 148.036 28.059 0.102 -2.951 -0.411
C11 C12 #14 C6 37 37 37 0 148.036 28.059 0.057 -1.655 -0.411
C7 C12 #14 C11 37 37 37 0 121.581 1.604 0.008 -0.013 -0.411
C11 C12 #14 C7 37 37 37 0 121.581 1.604 0.057 -0.095 -0.411
TOTAL STRETCH-BEND STRAIN ENERGY = -20.5769
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 C7 #9 37 37 37 37 0.000 0.000 0.035
C2 C1 C7 C6 #8 37 37 37 37 -0.062 0.000 0.035
C6 C1 C7 C2 #4 37 37 37 37 0.000 0.000 0.035
O1 C2 C1 C3 #5 6 37 37 37 0.840 0.001 0.048
O1 C2 C3 C1 #3 6 37 37 37 -0.822 0.001 0.048
C1 C2 C3 O1 #1 37 37 37 6 0.817 0.001 0.048
C2 C3 C4 H3 #17 37 37 37 5 0.679 0.000 0.015
C2 C3 H3 C4 #6 37 37 5 37 -0.672 0.000 0.015
C4 C3 H3 C2 #4 37 37 5 37 0.672 0.000 0.015
C3 C4 C5 H4 #18 37 37 37 5 0.381 0.000 0.015
C3 C4 H4 C5 #7 37 37 5 37 -0.373 0.000 0.015
C5 C4 H4 C3 #5 37 37 5 37 0.375 0.000 0.015
C4 C5 C6 H5 #19 37 37 37 5 -0.164 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.171 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 -0.168 0.000 0.015
C1 C6 C5 C12 #14 37 37 37 37 -0.328 0.000 0.035
C1 C6 C12 C5 #7 37 37 37 37 0.280 0.000 0.035
C5 C6 C12 C1 #3 37 37 37 37 -0.528 0.000 0.035
C1 C7 C8 C12 #14 37 37 37 37 0.062 0.000 0.035
C1 C7 C12 C8 #10 37 37 37 37 0.000 0.000 0.035
C8 C7 C12 C1 #3 37 37 37 37 0.000 0.000 0.035
O2 C8 C7 C9 #11 6 37 37 37 0.844 0.001 0.048
O2 C8 C9 C7 #9 6 37 37 37 -0.825 0.001 0.048
C7 C8 C9 O2 #2 37 37 37 6 0.821 0.001 0.048
C8 C9 C10 H6 #20 37 37 37 5 0.680 0.000 0.015
C8 C9 H6 C10 #12 37 37 5 37 -0.674 0.000 0.015
C10 C9 H6 C8 #10 37 37 5 37 0.674 0.000 0.015
C9 C10 C11 H7 #21 37 37 37 5 0.386 0.000 0.015
C9 C10 H7 C11 #13 37 37 5 37 -0.378 0.000 0.015
C11 C10 H7 C9 #11 37 37 5 37 0.380 0.000 0.015
C10 C11 C12 H8 #22 37 37 37 5 -0.173 0.000 0.015
C10 C11 H8 C12 #14 37 37 5 37 0.180 0.000 0.015
C12 C11 H8 C10 #12 37 37 5 37 -0.177 0.000 0.015
C6 C12 C7 C11 #13 37 37 37 37 -0.282 0.000 0.035
C6 C12 C11 C7 #9 37 37 37 37 0.532 0.000 0.035
C7 C12 C11 C6 #8 37 37 37 37 -0.331 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0063
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #4 C1 #3 C6 6 37 37 37 0 -177.272 0.016 0.000 7.000 0.000
O1 C2 #4 C1 #3 C7 6 37 37 37 0 2.800 0.017 0.000 7.000 0.000
O1 C2 #4 C3 #5 C4 6 37 37 37 0 177.814 0.010 0.000 7.000 0.000
O1 C2 #4 C3 #5 H3 6 37 37 5 0 -1.404 0.004 0.000 7.000 0.000
O2 C8 #10 C7 #9 C1 6 37 37 37 0 2.805 0.017 0.000 7.000 0.000
O2 C8 #10 C7 #9 C12 6 37 37 37 0 -177.267 0.016 0.000 7.000 0.000
O2 C8 #10 C9 #11 C10 6 37 37 37 0 177.811 0.010 0.000 7.000 0.000
O2 C8 #10 C9 #11 H6 6 37 37 5 0 -1.405 0.004 0.000 7.000 0.000
C1 C2 #4 O1 #1 H1 37 37 6 29 0 19.327 0.307 0.000 2.801 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -1.247 0.003 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 179.534 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.184 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H5 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C1 C6 #8 C12 #14 C7 37 37 37 37 4 1.540 0.004 0.000 6.000 0.000
C1 C6 #8 C12 #14 C11 37 37 37 37 0 -178.992 0.002 0.000 7.000 0.000
C1 C7 #9 C8 #10 C9 37 37 37 37 0 -178.159 0.007 0.000 7.000 0.000
C1 C7 #9 C12 #14 C6 37 37 37 37 4 -1.424 0.004 0.000 6.000 0.000
C1 C7 #9 C12 #14 C11 37 37 37 37 0 178.907 0.003 0.000 7.000 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -1.060 0.002 0.000 7.000 0.000
C2 C1 #3 C6 #8 C12 37 37 37 37 0 178.612 0.004 0.000 7.000 0.000
C2 C1 #3 C7 #9 C8 37 37 37 37 0 1.396 0.004 0.000 7.000 0.000
C2 C1 #3 C7 #9 C12 37 37 37 37 0 -178.542 0.005 0.000 7.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.561 0.000 0.000 7.000 0.000
C3 C2 #4 O1 #1 H1 37 37 6 29 0 -159.709 0.337 0.000 2.801 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 1.768 0.007 0.000 7.000 0.000
C3 C2 #4 C1 #3 C7 37 37 37 37 0 -178.160 0.007 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.722 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.471 0.001 0.000 7.000 0.000
C4 C5 #7 C6 #8 C12 37 37 37 37 0 -179.564 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.221 0.001 0.000 7.000 0.000
C5 C6 #8 C1 #3 C7 37 37 37 37 0 178.905 0.003 0.000 7.000 0.000
C5 C6 #8 C12 #14 C7 37 37 37 37 0 -178.988 0.002 0.000 7.000 0.000
C5 C6 #8 C12 #14 C11 37 37 37 37 0 0.480 0.000 0.000 7.000 0.000
C6 C1 #3 C7 #9 C8 37 37 37 37 0 -178.541 0.005 0.000 7.000 0.000
C6 C1 #3 C7 #9 C12 37 37 37 37 4 1.520 0.004 0.000 6.000 0.000
C6 C5 #7 C4 #6 H4 37 37 37 5 0 -179.716 0.000 0.000 7.000 0.000
C6 C12 #14 C7 #9 C8 37 37 37 37 0 178.612 0.004 0.000 7.000 0.000
C6 C12 #14 C11 #13 C10 37 37 37 37 0 -179.567 0.000 0.000 7.000 0.000
C6 C12 #14 C11 #13 H8 37 37 37 5 0 0.634 0.001 0.000 7.000 0.000
C7 C1 #3 C6 #8 C12 37 37 37 37 4 -1.424 0.004 0.000 6.000 0.000
C7 C8 #10 O2 #2 H2 37 37 6 29 0 19.319 0.307 0.000 2.801 0.000
C7 C8 #10 C9 #11 C10 37 37 37 37 0 -1.246 0.003 0.000 7.000 0.000
C7 C8 #10 C9 #11 H6 37 37 37 5 0 179.537 0.000 0.000 7.000 0.000
C7 C12 #14 C11 #13 C10 37 37 37 37 0 -0.191 0.000 0.000 7.000 0.000
C7 C12 #14 C11 #13 H8 37 37 37 5 0 -179.991 0.000 0.000 7.000 0.000
C8 C7 #9 C12 #14 C11 37 37 37 37 0 -1.058 0.002 0.000 7.000 0.000
C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 H7 37 37 37 5 0 -179.561 0.000 0.000 7.000 0.000
C9 C8 #10 O2 #2 H2 37 37 6 29 0 -159.712 0.337 0.000 2.801 0.000
C9 C8 #10 C7 #9 C12 37 37 37 37 0 1.769 0.007 0.000 7.000 0.000
C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.731 0.001 0.000 7.000 0.000
C9 C10 #12 C11 #13 H8 37 37 37 5 0 -179.472 0.001 0.000 7.000 0.000
C11 C10 #12 C9 #11 H6 37 37 37 5 0 179.213 0.001 0.000 7.000 0.000
C12 C6 #8 C5 #7 H5 37 37 37 5 0 0.626 0.001 0.000 7.000 0.000
C12 C11 #13 C10 #12 H7 37 37 37 5 0 -179.713 0.000 0.000 7.000 0.000
H3 C3 #5 C4 #6 H4 5 37 37 5 0 -0.343 0.000 0.000 7.000 0.000
H4 C4 #6 C5 #7 H5 5 37 37 5 0 0.091 0.000 0.000 7.000 0.000
H6 C9 #11 C10 #12 H7 5 37 37 5 0 -0.345 0.000 0.000 7.000 0.000
H7 C10 #12 C11 #13 H8 5 37 37 5 0 0.084 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.4789
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
18.171 23.373 44.988 -21.615 -6.489 1.287
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 4.089 -0.049 0.012 -0.061 22.751 3.558 0.076
C1 #3 O2 #2 3.471 0.013 0.298 -0.284 0.000 3.936 0.063
C2 #4 O2 #2 4.258 -0.052 0.023 -0.075 -3.386 3.936 0.063
C4 #6 O1 #1 3.673 -0.047 0.150 -0.197 5.344 3.936 0.063
C4 #6 C1 #3 2.806 3.802 5.606 -1.804 0.000 4.193 0.068
C5 #7 O1 #1 4.205 -0.055 0.027 -0.081 6.234 3.936 0.063
C5 #7 C2 #4 2.847 3.301 4.949 -1.648 -1.064 4.193 0.068
C6 #8 O1 #1 3.685 -0.049 0.144 -0.193 0.000 3.936 0.063
C6 #8 O2 #2 4.427 -0.044 0.014 -0.058 0.000 3.936 0.063
C6 #8 C3 #5 2.796 3.947 5.794 -1.848 0.000 4.193 0.068
C7 #9 O1 #1 3.471 0.013 0.298 -0.284 0.000 3.936 0.063
C7 #9 C3 #5 3.928 -0.053 0.155 -0.208 0.000 4.193 0.068
C7 #9 C4 #6 4.162 -0.068 0.075 -0.142 0.000 4.193 0.068
C7 #9 C5 #7 3.444 0.245 0.732 -0.487 0.000 4.193 0.068
C8 #10 O1 #1 4.258 -0.052 0.023 -0.075 -3.386 3.936 0.063
C8 #10 C2 #4 3.986 -0.060 0.129 -0.189 0.420 4.193 0.068
C8 #10 C6 #8 3.437 0.256 0.749 -0.493 0.000 4.193 0.068
C9 #11 C1 #3 3.928 -0.053 0.155 -0.208 0.000 4.193 0.068
C9 #11 C6 #8 4.148 -0.068 0.078 -0.146 0.000 4.193 0.068
C10 #12 O2 #2 3.673 -0.047 0.150 -0.197 5.344 3.936 0.063
C10 #12 C1 #3 4.162 -0.068 0.075 -0.142 0.000 4.193 0.068
C10 #12 C6 #8 3.898 -0.049 0.170 -0.218 0.000 4.193 0.068
C10 #12 C7 #9 2.806 3.804 5.608 -1.804 0.000 4.193 0.068
C11 #13 O2 #2 4.205 -0.055 0.027 -0.081 6.234 3.936 0.063
C11 #13 C1 #3 3.444 0.245 0.732 -0.487 0.000 4.193 0.068
C11 #13 C5 #7 3.904 -0.050 0.167 -0.216 1.417 4.193 0.068
C11 #13 C8 #10 2.847 3.301 4.949 -1.648 -1.064 4.193 0.068
C12 #14 O1 #1 4.427 -0.044 0.014 -0.058 0.000 3.936 0.063
C12 #14 O2 #2 3.685 -0.049 0.144 -0.193 0.000 3.936 0.063
C12 #14 C2 #4 3.437 0.256 0.749 -0.493 0.000 4.193 0.068
C12 #14 C3 #5 4.148 -0.068 0.078 -0.146 0.000 4.193 0.068
C12 #14 C4 #6 3.898 -0.049 0.170 -0.218 0.000 4.193 0.068
C12 #14 C9 #11 2.796 3.945 5.792 -1.847 0.000 4.193 0.068
H1 #15 C1 #3 2.444 0.831 1.363 -0.532 0.000 3.403 0.031
H1 #15 C3 #5 3.145 -0.020 0.084 -0.105 -5.262 3.403 0.031
H1 #15 C7 #9 3.086 -0.012 0.106 -0.119 0.000 3.403 0.031
H1 #15 C8 #10 3.613 -0.028 0.014 -0.042 3.365 3.403 0.031
H2 #16 C1 #3 3.086 -0.012 0.106 -0.119 0.000 3.403 0.031
H2 #16 C2 #4 3.613 -0.028 0.014 -0.042 3.365 3.403 0.031
H2 #16 C7 #9 2.444 0.832 1.364 -0.532 0.000 3.403 0.031
H2 #16 C9 #11 3.145 -0.020 0.084 -0.105 -5.262 3.403 0.031
H2 #16 H1 #15 2.522 -0.021 0.034 -0.054 26.142 2.614 0.022
H3 #17 O1 #1 2.611 0.285 0.624 -0.339 -7.477 3.325 0.035
H3 #17 C1 #3 3.423 -0.007 0.089 -0.096 0.000 3.793 0.025
H3 #17 C5 #7 3.426 -0.008 0.087 -0.095 -1.612 3.793 0.025
H3 #17 C6 #8 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025
H4 #18 C1 #3 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025
H4 #18 C2 #4 3.415 -0.006 0.091 -0.097 0.890 3.793 0.025
H4 #18 C6 #8 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025
H4 #18 H3 #17 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H5 #19 C1 #3 3.431 -0.009 0.086 -0.095 0.000 3.793 0.025
H5 #19 C2 #4 3.931 -0.023 0.016 -0.039 1.032 3.793 0.025
H5 #19 C3 #5 3.440 -0.010 0.083 -0.093 -1.605 3.793 0.025
H5 #19 C11 #13 4.023 -0.022 0.011 -0.033 -1.834 3.793 0.025
H5 #19 C12 #14 3.236 0.034 0.173 -0.138 0.000 3.793 0.025
H5 #19 H4 #18 2.510 0.040 0.169 -0.129 2.189 2.970 0.022
H6 #20 O2 #2 2.611 0.285 0.624 -0.339 -7.477 3.325 0.035
H6 #20 C7 #9 3.423 -0.007 0.089 -0.096 0.000 3.793 0.025
H6 #20 C11 #13 3.426 -0.008 0.087 -0.095 -1.612 3.793 0.025
H6 #20 C12 #14 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025
H7 #21 C7 #9 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025
H7 #21 C8 #10 3.415 -0.006 0.091 -0.097 0.890 3.793 0.025
H7 #21 C12 #14 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025
H7 #21 H6 #20 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H8 #22 C5 #7 4.023 -0.022 0.011 -0.033 -1.834 3.793 0.025
H8 #22 C6 #8 3.236 0.034 0.173 -0.138 0.000 3.793 0.025
H8 #22 C7 #9 3.431 -0.009 0.086 -0.095 0.000 3.793 0.025
H8 #22 C8 #10 3.931 -0.023 0.016 -0.039 1.032 3.793 0.025
H8 #22 C9 #11 3.440 -0.010 0.083 -0.093 -1.605 3.793 0.025
H8 #22 H7 #21 2.510 0.040 0.169 -0.129 2.189 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2.3,4.5,6-TRIANHYDRO-D-IDITOL 981051407
New Structure Name/Conformational Index: CIHWUL10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OR O3 #3 OR C1 #4 CR3R
C2 #5 CR3R C3 #6 CR3R C4 #7 CR3R C5 #8 CR3R
C6 #9 CR3R H1 #10 HC H2 #11 HC H3 #12 HC
H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC
H8 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 6 C1 #4 22
C2 #5 22 C3 #6 22 C4 #7 22 C5 #8 22
C6 #9 22 H1 #10 5 H2 #11 5 H3 #12 5
H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5
H8 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.296 O2 #2 -0.296 O3 #3 -0.296 C1 #4 -0.052
C2 #5 0.048 C3 #6 0.048 C4 #7 0.048 C5 #8 0.048
C6 #9 -0.052 H1 #10 0.100 H2 #11 0.100 H3 #12 0.100
H4 #13 0.100 H5 #14 0.100 H6 #15 0.100 H7 #16 0.100
H8 #17 0.100
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 15.14486
Bond Stretching 0.34172
Angle Bending 1.56288
Out-of-Plane Bending 0.00000
Stretch-Bend -0.35099
Bond Torsion
Rotatable Bonds 2.30617
Ring Bonds 6.77043
Total Torsion 9.07659
Nonbonded
vdW Repulsion 6.84151
vdW Attraction -6.23257
Net vdW 0.60895
Electrostatic 3.90571
RMS gradient = 3.04E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 6 22 0 1.429 1.433 -0.004 0.005 4.556
O1 #1 C2 #5 6 22 0 1.440 1.433 0.007 0.014 4.556
O2 #2 C3 #6 6 22 0 1.435 1.433 0.002 0.002 4.556
O2 #2 C4 #7 6 22 0 1.435 1.433 0.002 0.002 4.556
O3 #3 C5 #8 6 22 0 1.440 1.433 0.007 0.014 4.556
O3 #3 C6 #9 6 22 0 1.429 1.433 -0.004 0.005 4.556
C1 #4 C2 #5 22 22 0 1.509 1.499 0.010 0.029 3.969
C1 #4 H1 #10 22 5 0 1.082 1.082 0.000 0.000 5.191
C1 #4 H2 #11 22 5 0 1.083 1.082 0.001 0.000 5.191
C2 #5 C3 #6 22 22 0 1.514 1.499 0.015 0.063 3.969
C2 #5 H3 #12 22 5 0 1.087 1.082 0.005 0.008 5.191
C3 #6 C4 #7 22 22 0 1.516 1.499 0.017 0.084 3.969
C3 #6 H4 #13 22 5 0 1.086 1.082 0.004 0.007 5.191
C4 #7 C5 #8 22 22 0 1.514 1.499 0.015 0.064 3.969
C4 #7 H5 #14 22 5 0 1.086 1.082 0.004 0.007 5.191
C5 #8 C6 #9 22 22 0 1.509 1.499 0.010 0.029 3.969
C5 #8 H6 #15 22 5 0 1.087 1.082 0.005 0.009 5.191
C6 #9 H7 #16 22 5 0 1.082 1.082 0.000 0.000 5.191
C6 #9 H8 #17 22 5 0 1.083 1.082 0.001 0.000 5.191
TOTAL BOND STRAIN ENERGY = 0.3417
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 22 6 22 3 63.478 58.680 4.798 0.118 0.242
C3 O2 #2 C4 22 6 22 3 63.781 58.680 5.101 0.133 0.242
C5 O3 #3 C6 22 6 22 3 63.479 58.680 4.799 0.118 0.242
O1 C1 #4 C2 6 22 22 3 58.593 60.711 -2.118 0.020 0.205
O1 C1 #4 H1 6 22 5 0 117.551 117.836 -0.285 0.001 0.683
O1 C1 #4 H2 6 22 5 0 117.604 117.836 -0.232 0.001 0.683
C2 C1 #4 H1 22 22 5 0 118.956 117.875 1.081 0.015 0.583
C2 C1 #4 H2 22 22 5 0 118.174 117.875 0.299 0.001 0.583
H1 C1 #4 H2 5 22 5 0 114.663 114.938 -0.275 0.000 0.242
O1 C2 #5 C1 6 22 22 3 57.929 60.711 -2.782 0.035 0.205
O1 C2 #5 C3 6 22 22 0 114.338 115.942 -1.604 0.064 1.124
O1 C2 #5 H3 6 22 5 0 115.858 117.836 -1.978 0.059 0.683
C1 C2 #5 C3 22 22 22 0 124.173 124.070 0.103 0.000 0.787
C1 C2 #5 H3 22 22 5 0 116.430 117.875 -1.445 0.027 0.583
C3 C2 #5 H3 22 22 5 0 115.058 117.875 -2.817 0.103 0.583
O2 C3 #6 C2 6 22 22 0 114.667 115.942 -1.275 0.040 1.124
O2 C3 #6 C4 6 22 22 3 58.108 60.711 -2.603 0.031 0.205
O2 C3 #6 H4 6 22 5 0 115.891 117.836 -1.945 0.057 0.683
C2 C3 #6 C4 22 22 22 0 123.813 124.070 -0.257 0.001 0.787
C2 C3 #6 H4 22 22 5 0 114.778 117.875 -3.097 0.125 0.583
C4 C3 #6 H4 22 22 5 0 116.864 117.875 -1.011 0.013 0.583
O2 C4 #7 C3 6 22 22 3 58.110 60.711 -2.601 0.031 0.205
O2 C4 #7 C5 6 22 22 0 114.663 115.942 -1.279 0.041 1.124
O2 C4 #7 H5 6 22 5 0 115.898 117.836 -1.938 0.057 0.683
C3 C4 #7 C5 22 22 22 0 123.816 124.070 -0.254 0.001 0.787
C3 C4 #7 H5 22 22 5 0 116.870 117.875 -1.005 0.013 0.583
C5 C4 #7 H5 22 22 5 0 114.768 117.875 -3.107 0.126 0.583
O3 C5 #8 C4 6 22 22 0 114.337 115.942 -1.605 0.064 1.124
O3 C5 #8 C6 6 22 22 3 57.926 60.711 -2.785 0.036 0.205
O3 C5 #8 H6 6 22 5 0 115.863 117.836 -1.973 0.059 0.683
C4 C5 #8 C6 22 22 22 0 124.168 124.070 0.098 0.000 0.787
C4 C5 #8 H6 22 22 5 0 115.055 117.875 -2.820 0.104 0.583
C6 C5 #8 H6 22 22 5 0 116.437 117.875 -1.438 0.027 0.583
O3 C6 #9 C5 6 22 22 3 58.595 60.711 -2.116 0.020 0.205
O3 C6 #9 H7 6 22 5 0 117.554 117.836 -0.282 0.001 0.683
O3 C6 #9 H8 6 22 5 0 117.607 117.836 -0.229 0.001 0.683
C5 C6 #9 H7 22 22 5 0 118.959 117.875 1.084 0.015 0.583
C5 C6 #9 H8 22 22 5 0 118.172 117.875 0.297 0.001 0.583
H7 C6 #9 H8 5 22 5 0 114.658 114.938 -0.280 0.000 0.242
TOTAL ANGLE STRAIN ENERGY = 1.5629
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 22 6 22 5 63.478 4.798 -0.004 -0.014 0.300
C2 O1 #1 C1 22 6 22 5 63.478 4.798 0.007 0.024 0.300
C3 O2 #2 C4 22 6 22 5 63.781 5.101 0.002 0.009 0.300
C4 O2 #2 C3 22 6 22 5 63.781 5.101 0.002 0.009 0.300
C5 O3 #3 C6 22 6 22 5 63.479 4.799 0.007 0.024 0.300
C6 O3 #3 C5 22 6 22 5 63.479 4.799 -0.004 -0.014 0.300
O1 C1 #4 C2 6 22 22 5 58.593 -2.118 -0.004 0.006 0.300
C2 C1 #4 O1 22 22 6 5 58.593 -2.118 0.010 -0.016 0.300
O1 C1 #4 H1 6 22 5 0 117.551 -0.285 -0.004 0.001 0.300
H1 C1 #4 O1 5 22 6 0 117.551 -0.285 0.000 0.000 0.100
O1 C1 #4 H2 6 22 5 0 117.604 -0.232 -0.004 0.001 0.300
H2 C1 #4 O1 5 22 6 0 117.604 -0.232 0.001 0.000 0.100
C2 C1 #4 H1 22 22 5 0 118.956 1.081 0.010 0.003 0.108
H1 C1 #4 C2 5 22 22 0 118.956 1.081 0.000 0.000 0.181
C2 C1 #4 H2 22 22 5 0 118.174 0.299 0.010 0.001 0.108
H2 C1 #4 C2 5 22 22 0 118.174 0.299 0.001 0.000 0.181
H1 C1 #4 H2 5 22 5 0 114.663 -0.275 0.000 0.000 0.254
H2 C1 #4 H1 5 22 5 0 114.663 -0.275 0.001 0.000 0.254
O1 C2 #5 C1 6 22 22 5 57.929 -2.782 0.007 -0.014 0.300
C1 C2 #5 O1 22 22 6 5 57.929 -2.782 0.010 -0.021 0.300
O1 C2 #5 C3 6 22 22 0 114.338 -1.604 0.007 -0.008 0.300
C3 C2 #5 O1 22 22 6 0 114.338 -1.604 0.015 -0.018 0.300
O1 C2 #5 H3 6 22 5 0 115.858 -1.978 0.007 -0.010 0.300
H3 C2 #5 O1 5 22 6 0 115.858 -1.978 0.005 -0.002 0.100
C1 C2 #5 C3 22 22 22 0 124.173 0.103 0.010 0.001 0.300
C3 C2 #5 C1 22 22 22 0 124.173 0.103 0.015 0.001 0.300
C1 C2 #5 H3 22 22 5 0 116.430 -1.445 0.010 -0.004 0.108
H3 C2 #5 C1 5 22 22 0 116.430 -1.445 0.005 -0.003 0.181
C3 C2 #5 H3 22 22 5 0 115.058 -2.817 0.015 -0.012 0.108
H3 C2 #5 C3 5 22 22 0 115.058 -2.817 0.005 -0.006 0.181
O2 C3 #6 C2 6 22 22 0 114.667 -1.275 0.002 -0.002 0.300
C2 C3 #6 O2 22 22 6 0 114.667 -1.275 0.015 -0.015 0.300
O2 C3 #6 C4 6 22 22 5 58.108 -2.603 0.002 -0.004 0.300
C4 C3 #6 O2 22 22 6 5 58.108 -2.603 0.017 -0.034 0.300
O2 C3 #6 H4 6 22 5 0 115.891 -1.945 0.002 -0.003 0.300
H4 C3 #6 O2 5 22 6 0 115.891 -1.945 0.004 -0.002 0.100
C2 C3 #6 C4 22 22 22 0 123.813 -0.257 0.015 -0.003 0.300
C4 C3 #6 C2 22 22 22 0 123.813 -0.257 0.017 -0.003 0.300
C2 C3 #6 H4 22 22 5 0 114.778 -3.097 0.015 -0.013 0.108
H4 C3 #6 C2 5 22 22 0 114.778 -3.097 0.004 -0.006 0.181
C4 C3 #6 H4 22 22 5 0 116.864 -1.011 0.017 -0.005 0.108
H4 C3 #6 C4 5 22 22 0 116.864 -1.011 0.004 -0.002 0.181
O2 C4 #7 C3 6 22 22 5 58.110 -2.601 0.002 -0.004 0.300
C3 C4 #7 O2 22 22 6 5 58.110 -2.601 0.017 -0.034 0.300
O2 C4 #7 C5 6 22 22 0 114.663 -1.279 0.002 -0.002 0.300
C5 C4 #7 O2 22 22 6 0 114.663 -1.279 0.015 -0.015 0.300
O2 C4 #7 H5 6 22 5 0 115.898 -1.938 0.002 -0.003 0.300
H5 C4 #7 O2 5 22 6 0 115.898 -1.938 0.004 -0.002 0.100
C3 C4 #7 C5 22 22 22 0 123.816 -0.254 0.017 -0.003 0.300
C5 C4 #7 C3 22 22 22 0 123.816 -0.254 0.015 -0.003 0.300
C3 C4 #7 H5 22 22 5 0 116.870 -1.005 0.017 -0.005 0.108
H5 C4 #7 C3 5 22 22 0 116.870 -1.005 0.004 -0.002 0.181
C5 C4 #7 H5 22 22 5 0 114.768 -3.107 0.015 -0.013 0.108
H5 C4 #7 C5 5 22 22 0 114.768 -3.107 0.004 -0.006 0.181
O3 C5 #8 C4 6 22 22 0 114.337 -1.605 0.007 -0.008 0.300
C4 C5 #8 O3 22 22 6 0 114.337 -1.605 0.015 -0.018 0.300
O3 C5 #8 C6 6 22 22 5 57.926 -2.785 0.007 -0.014 0.300
C6 C5 #8 O3 22 22 6 5 57.926 -2.785 0.010 -0.021 0.300
O3 C5 #8 H6 6 22 5 0 115.863 -1.973 0.007 -0.010 0.300
H6 C5 #8 O3 5 22 6 0 115.863 -1.973 0.005 -0.002 0.100
C4 C5 #8 C6 22 22 22 0 124.168 0.098 0.015 0.001 0.300
C6 C5 #8 C4 22 22 22 0 124.168 0.098 0.010 0.001 0.300
C4 C5 #8 H6 22 22 5 0 115.055 -2.820 0.015 -0.012 0.108
H6 C5 #8 C4 5 22 22 0 115.055 -2.820 0.005 -0.006 0.181
C6 C5 #8 H6 22 22 5 0 116.437 -1.438 0.010 -0.004 0.108
H6 C5 #8 C6 5 22 22 0 116.437 -1.438 0.005 -0.003 0.181
O3 C6 #9 C5 6 22 22 5 58.595 -2.116 -0.004 0.006 0.300
C5 C6 #9 O3 22 22 6 5 58.595 -2.116 0.010 -0.016 0.300
O3 C6 #9 H7 6 22 5 0 117.554 -0.282 -0.004 0.001 0.300
H7 C6 #9 O3 5 22 6 0 117.554 -0.282 0.000 0.000 0.100
O3 C6 #9 H8 6 22 5 0 117.607 -0.229 -0.004 0.001 0.300
H8 C6 #9 O3 5 22 6 0 117.607 -0.229 0.001 0.000 0.100
C5 C6 #9 H7 22 22 5 0 118.959 1.084 0.010 0.003 0.108
H7 C6 #9 C5 5 22 22 0 118.959 1.084 0.000 0.000 0.181
C5 C6 #9 H8 22 22 5 0 118.172 0.297 0.010 0.001 0.108
H8 C6 #9 C5 5 22 22 0 118.172 0.297 0.001 0.000 0.181
H7 C6 #9 H8 5 22 5 0 114.658 -0.280 0.000 0.000 0.254
H8 C6 #9 H7 5 22 5 0 114.658 -0.280 0.001 0.000 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3510
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 C2 #5 C3 6 22 22 22 0 99.348 0.173 0.000 0.000 0.236
O1 C1 #4 C2 #5 H3 6 22 22 5 0 -105.266 0.203 0.000 0.000 0.236
O1 C2 #5 C1 #4 H1 6 22 22 5 0 -106.352 0.207 0.000 0.000 0.236
O1 C2 #5 C1 #4 H2 6 22 22 5 0 106.788 0.209 0.000 0.000 0.236
O1 C2 #5 C3 #6 O2 6 22 22 6 0 178.611 0.000 0.000 0.000 0.236
O1 C2 #5 C3 #6 C4 6 22 22 22 0 111.699 0.225 0.000 0.000 0.236
O1 C2 #5 C3 #6 H4 6 22 22 5 0 -43.554 0.041 0.000 0.000 0.236
O2 C3 #6 C2 #5 C1 6 22 22 22 0 112.020 0.226 0.000 0.000 0.236
O2 C3 #6 C2 #5 H3 6 22 22 5 0 -43.667 0.041 0.000 0.000 0.236
O2 C3 #6 C4 #7 C5 6 22 22 22 0 100.065 0.177 0.000 0.000 0.236
O2 C3 #6 C4 #7 H5 6 22 22 5 0 -105.155 0.202 0.000 0.000 0.236
O2 C4 #7 C3 #6 C2 6 22 22 22 0 100.070 0.177 0.000 0.000 0.236
O2 C4 #7 C3 #6 H4 6 22 22 5 0 -105.148 0.202 0.000 0.000 0.236
O2 C4 #7 C5 #8 O3 6 22 22 6 0 178.610 0.000 0.000 0.000 0.236
O2 C4 #7 C5 #8 C6 6 22 22 22 0 112.023 0.226 0.000 0.000 0.236
O2 C4 #7 C5 #8 H6 6 22 22 5 0 -43.665 0.041 0.000 0.000 0.236
O3 C5 #8 C4 #7 C3 6 22 22 22 0 111.695 0.225 0.000 0.000 0.236
O3 C5 #8 C4 #7 H5 6 22 22 5 0 -43.559 0.041 0.000 0.000 0.236
O3 C5 #8 C6 #9 H7 6 22 22 5 0 -106.355 0.207 0.000 0.000 0.236
O3 C5 #8 C6 #9 H8 6 22 22 5 0 106.793 0.209 0.000 0.000 0.236
O3 C6 #9 C5 #8 C4 6 22 22 22 0 99.347 0.173 0.000 0.000 0.236
O3 C6 #9 C5 #8 H6 6 22 22 5 0 -105.268 0.203 0.000 0.000 0.236
C1 O1 #1 C2 #5 C3 22 6 22 22 0 -116.365 0.215 0.000 0.000 0.217
C1 O1 #1 C2 #5 H3 22 6 22 5 0 106.261 0.190 0.000 0.000 0.217
C1 C2 #5 C3 #6 C4 22 22 22 22 0 45.107 0.034 0.000 0.000 0.236
C1 C2 #5 C3 #6 H4 22 22 22 5 0 -110.145 0.221 0.000 0.000 0.236
C2 O1 #1 C1 #4 H1 22 6 22 5 0 108.739 0.199 0.000 0.000 0.217
C2 O1 #1 C1 #4 H2 22 6 22 5 0 -107.759 0.195 0.000 0.000 0.217
C2 C3 #6 O2 #2 C4 22 22 6 22 0 -115.815 0.214 0.000 0.000 0.217
C2 C3 #6 C4 #7 C5 22 22 22 22 0 -159.866 0.060 0.000 0.000 0.236
C2 C3 #6 C4 #7 H5 22 22 22 5 0 -5.085 0.232 0.000 0.000 0.236
C3 O2 #2 C4 #7 C5 22 6 22 22 0 -115.820 0.214 0.000 0.000 0.217
C3 O2 #2 C4 #7 H5 22 6 22 5 0 106.837 0.192 0.000 0.000 0.217
C3 C2 #5 C1 #4 H1 22 22 22 5 0 -7.003 0.228 0.000 0.000 0.236
C3 C2 #5 C1 #4 H2 22 22 22 5 0 -153.864 0.094 0.000 0.000 0.236
C3 C4 #7 C5 #8 C6 22 22 22 22 0 45.109 0.034 0.000 0.000 0.236
C3 C4 #7 C5 #8 H6 22 22 22 5 0 -110.579 0.222 0.000 0.000 0.236
C4 O2 #2 C3 #6 H4 22 6 22 5 0 106.832 0.192 0.000 0.000 0.217
C4 C3 #6 C2 #5 H3 22 22 22 5 0 -110.579 0.222 0.000 0.000 0.236
C4 C5 #8 O3 #3 C6 22 22 6 22 0 -116.359 0.215 0.000 0.000 0.217
C4 C5 #8 C6 #9 H7 22 22 22 5 0 -7.007 0.228 0.000 0.000 0.236
C4 C5 #8 C6 #9 H8 22 22 22 5 0 -153.859 0.094 0.000 0.000 0.236
C5 O3 #3 C6 #9 H7 22 6 22 5 0 108.742 0.199 0.000 0.000 0.217
C5 O3 #3 C6 #9 H8 22 6 22 5 0 -107.756 0.195 0.000 0.000 0.217
C5 C4 #7 C3 #6 H4 22 22 22 5 0 -5.083 0.232 0.000 0.000 0.236
C6 O3 #3 C5 #8 H6 22 6 22 5 0 106.267 0.190 0.000 0.000 0.217
C6 C5 #8 C4 #7 H5 22 22 22 5 0 -110.145 0.221 0.000 0.000 0.236
H1 C1 #4 C2 #5 H3 5 22 22 5 0 148.382 0.128 0.000 0.000 0.236
H2 C1 #4 C2 #5 H3 5 22 22 5 0 1.522 0.236 0.000 0.000 0.236
H3 C2 #5 C3 #6 H4 5 22 22 5 0 94.168 0.144 0.000 0.000 0.236
H4 C3 #6 C4 #7 H5 5 22 22 5 0 149.697 0.120 0.000 0.000 0.236
H5 C4 #7 C5 #8 H6 5 22 22 5 0 94.167 0.144 0.000 0.000 0.236
H6 C5 #8 C6 #9 H7 5 22 22 5 0 148.377 0.128 0.000 0.000 0.236
H6 C5 #8 C6 #9 H8 5 22 22 5 0 1.526 0.236 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 9.0766
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
6.821 0.609 6.842 -6.233 3.906 2.306
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.764 -0.069 0.037 -0.106 5.722 3.558 0.076
O3 #3 O2 #2 3.764 -0.069 0.037 -0.106 5.722 3.558 0.076
C1 #4 O2 #2 3.640 -0.062 0.116 -0.178 1.039 3.799 0.067
C3 #6 O3 #3 3.639 -0.062 0.116 -0.178 -0.959 3.799 0.067
C4 #7 O1 #1 3.639 -0.062 0.116 -0.178 -0.959 3.799 0.067
C4 #7 C1 #4 3.347 0.146 0.567 -0.421 -0.183 3.984 0.068
C5 #8 C2 #5 4.048 -0.067 0.055 -0.122 0.140 3.984 0.068
C6 #9 O2 #2 3.640 -0.062 0.116 -0.178 1.039 3.799 0.067
C6 #9 C3 #6 3.347 0.146 0.567 -0.421 -0.183 3.984 0.068
H1 #10 C3 #6 2.903 0.167 0.402 -0.235 0.405 3.633 0.027
H1 #10 C4 #7 3.124 0.029 0.176 -0.147 0.502 3.633 0.027
H2 #11 C3 #6 3.587 -0.027 0.032 -0.060 0.329 3.633 0.027
H3 #12 O2 #2 2.727 0.132 0.388 -0.256 -2.655 3.325 0.035
H3 #12 C4 #7 3.372 -0.019 0.070 -0.089 0.349 3.633 0.027
H3 #12 H1 #10 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022
H3 #12 H2 #11 2.504 0.042 0.173 -0.131 0.975 2.970 0.022
H4 #13 O1 #1 2.718 0.141 0.403 -0.262 -2.664 3.325 0.035
H4 #13 C1 #4 3.364 -0.018 0.072 -0.091 -0.379 3.633 0.027
H4 #13 C5 #8 2.866 0.206 0.461 -0.255 0.410 3.633 0.027
H4 #13 C6 #9 3.091 0.042 0.199 -0.157 -0.550 3.633 0.027
H4 #13 H3 #12 2.826 -0.019 0.040 -0.060 0.866 2.970 0.022
H5 #14 O3 #3 2.718 0.141 0.403 -0.262 -2.664 3.325 0.035
H5 #14 C1 #4 3.091 0.042 0.199 -0.157 -0.550 3.633 0.027
H5 #14 C2 #5 2.866 0.206 0.461 -0.255 0.410 3.633 0.027
H5 #14 C6 #9 3.364 -0.018 0.072 -0.091 -0.379 3.633 0.027
H5 #14 H1 #10 2.662 -0.004 0.084 -0.088 1.225 2.970 0.022
H5 #14 H4 #13 3.121 -0.020 0.011 -0.031 0.785 2.970 0.022
H6 #15 O2 #2 2.727 0.132 0.388 -0.256 -2.655 3.325 0.035
H6 #15 C3 #6 3.372 -0.019 0.070 -0.089 0.349 3.633 0.027
H6 #15 H5 #14 2.826 -0.019 0.040 -0.060 0.866 2.970 0.022
H7 #16 C3 #6 3.124 0.029 0.176 -0.147 0.502 3.633 0.027
H7 #16 C4 #7 2.903 0.167 0.402 -0.235 0.405 3.633 0.027
H7 #16 H4 #13 2.662 -0.004 0.084 -0.088 1.225 2.970 0.022
H7 #16 H6 #15 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022
H8 #17 C4 #7 3.587 -0.027 0.032 -0.060 0.329 3.633 0.027
H8 #17 H6 #15 2.504 0.042 0.173 -0.131 0.975 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,8-DIMETHYL-2-AZONIABICYCLO(2.2.2)OCT-2-EN-5-ONE PICRATE ( 981051407
New Structure Name/Conformational Index: CIJXOI10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C7 #1 CR C8 #2 CR C9 #3 CR C10 #4 CR
C11 #5 C=N C12 #6 C=OR C13 #7 CR C14 #8 CR
C15 #9 CR N7 #10 N+=C O12 #11 O=CR H1 #12 HNC+
H7 #13 HC H81 #14 HC H82 #15 HC H9 #16 HC
H10 #17 HC H131 #18 HC H132 #19 HC H141 #20 HC
H142 #21 HC H143 #22 HC H151 #23 HC H152 #24 HC
H153 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C7 #1 1 C8 #2 1 C9 #3 1 C10 #4 1
C11 #5 3 C12 #6 3 C13 #7 1 C14 #8 1
C15 #9 1 N7 #10 54 O12 #11 7 H1 #12 36
H7 #13 5 H81 #14 5 H82 #15 5 H9 #16 5
H10 #17 5 H131 #18 5 H132 #19 5 H141 #20 5
H142 #21 5 H143 #22 5 H151 #23 5 H152 #24 5
H153 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C7 #1 0.000 C8 #2 0.000 C9 #3 0.000 C10 #4 0.000
C11 #5 0.000 C12 #6 0.000 C13 #7 0.000 C14 #8 0.000
C15 #9 0.000 N7 #10 1.000 O12 #11 0.000 H1 #12 0.000
H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000
H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000
H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000
H153 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C7 #1 0.346 C8 #2 0.000 C9 #3 0.000 C10 #4 0.122
C11 #5 0.278 C12 #6 0.448 C13 #7 0.061 C14 #8 0.000
C15 #9 0.061 N7 #10 -0.146 O12 #11 -0.570 H1 #12 0.400
H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000
H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000
H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000
H153 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 27.48127
Bond Stretching 3.23028
Angle Bending 7.13379
Out-of-Plane Bending 0.03339
Stretch-Bend -0.38250
Bond Torsion
Rotatable Bonds -0.10089
Ring Bonds 3.76889
Total Torsion 3.66800
Nonbonded
vdW Repulsion 48.80924
vdW Attraction -25.83138
Net vdW 22.97786
Electrostatic -9.17955
RMS gradient = 2.94E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C7 #1 C8 #2 1 1 0 1.545 1.508 0.037 0.388 4.258
C7 #1 C13 #7 1 1 0 1.539 1.508 0.031 0.270 4.258
C7 #1 N7 #10 1 54 0 1.503 1.461 0.042 0.507 4.267
C7 #1 H7 #13 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #2 C9 #3 1 1 0 1.558 1.508 0.050 0.694 4.258
C8 #2 H81 #14 1 5 0 1.098 1.093 0.005 0.008 4.766
C8 #2 H82 #15 1 5 0 1.097 1.093 0.004 0.004 4.766
C9 #3 C10 #4 1 1 0 1.549 1.508 0.041 0.483 4.258
C9 #3 C14 #8 1 1 0 1.527 1.508 0.019 0.102 4.258
C9 #3 H9 #16 1 5 0 1.099 1.093 0.006 0.013 4.766
C10 #4 C11 #5 1 3 0 1.512 1.492 0.020 0.114 4.190
C10 #4 C12 #6 1 3 0 1.526 1.492 0.034 0.324 4.190
C10 #4 H10 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #5 C15 #9 3 1 0 1.483 1.492 -0.009 0.026 4.190
C11 #5 N7 #10 3 54 0 1.287 1.280 0.007 0.038 10.333
C12 #6 C13 #7 3 1 0 1.522 1.492 0.030 0.248 4.190
C12 #6 O12 #11 3 7 0 1.222 1.222 0.000 0.000 12.950
C13 #7 H131 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C13 #7 H132 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C14 #8 H141 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C14 #8 H142 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C14 #8 H143 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C15 #9 H151 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C15 #9 H152 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C15 #9 H153 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
N7 #10 H1 #12 54 36 0 1.026 1.022 0.004 0.006 6.529
TOTAL BOND STRAIN ENERGY = 3.2303
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C8 C7 #1 C13 1 1 1 0 109.730 109.608 0.122 0.000 0.851
C8 C7 #1 N7 1 1 54 0 105.898 106.424 -0.526 0.007 1.173
C8 C7 #1 H7 1 1 5 0 112.668 110.549 2.119 0.062 0.636
C13 C7 #1 N7 1 1 54 0 106.960 106.424 0.536 0.007 1.173
C13 C7 #1 H7 1 1 5 0 112.755 110.549 2.206 0.067 0.636
N7 C7 #1 H7 54 1 5 0 108.428 106.973 1.455 0.040 0.874
C7 C8 #2 C9 1 1 1 0 109.888 109.608 0.280 0.001 0.851
C7 C8 #2 H81 1 1 5 0 109.942 110.549 -0.607 0.005 0.636
C7 C8 #2 H82 1 1 5 0 109.967 110.549 -0.582 0.005 0.636
C9 C8 #2 H81 1 1 5 0 108.889 110.549 -1.660 0.039 0.636
C9 C8 #2 H82 1 1 5 0 111.421 110.549 0.872 0.011 0.636
H81 C8 #2 H82 5 1 5 0 106.673 108.836 -2.163 0.054 0.516
C8 C9 #3 C10 1 1 1 0 108.662 109.608 -0.946 0.017 0.851
C8 C9 #3 C14 1 1 1 0 111.968 109.608 2.360 0.102 0.851
C8 C9 #3 H9 1 1 5 0 107.708 110.549 -2.841 0.115 0.636
C10 C9 #3 C14 1 1 1 0 112.805 109.608 3.197 0.186 0.851
C10 C9 #3 H9 1 1 5 0 108.293 110.549 -2.256 0.072 0.636
C14 C9 #3 H9 1 1 5 0 107.212 110.549 -3.337 0.159 0.636
C9 C10 #4 C11 1 1 3 0 106.314 107.517 -1.203 0.025 0.777
C9 C10 #4 C12 1 1 3 0 107.537 107.517 0.020 0.000 0.777
C9 C10 #4 H10 1 1 5 0 113.036 110.549 2.487 0.085 0.636
C11 C10 #4 C12 3 1 3 0 106.930 111.746 -4.816 0.512 0.974
C11 C10 #4 H10 3 1 5 0 111.396 108.385 3.011 0.126 0.650
C12 C10 #4 H10 3 1 5 0 111.287 108.385 2.902 0.118 0.650
C10 C11 #5 C15 1 3 1 0 125.116 118.016 7.100 1.209 1.151
C10 C11 #5 N7 1 3 54 0 113.495 111.322 2.173 0.116 1.135
C15 C11 #5 N7 1 3 54 0 121.389 111.322 10.067 2.344 1.135
C10 C12 #6 C13 1 3 1 0 113.776 118.016 -4.240 0.467 1.151
C10 C12 #6 O12 1 3 7 0 123.091 124.410 -1.319 0.036 0.938
C13 C12 #6 O12 1 3 7 0 123.099 124.410 -1.311 0.036 0.938
C7 C13 #7 C12 1 1 3 0 106.652 107.517 -0.865 0.013 0.777
C7 C13 #7 H131 1 1 5 0 111.109 110.549 0.560 0.004 0.636
C7 C13 #7 H132 1 1 5 0 111.154 110.549 0.605 0.005 0.636
C12 C13 #7 H131 3 1 5 0 109.310 108.385 0.925 0.012 0.650
C12 C13 #7 H132 3 1 5 0 108.559 108.385 0.174 0.000 0.650
H131 C13 #7 H132 5 1 5 0 109.956 108.836 1.120 0.014 0.516
C9 C14 #8 H141 1 1 5 0 110.432 110.549 -0.117 0.000 0.636
C9 C14 #8 H142 1 1 5 0 110.650 110.549 0.101 0.000 0.636
C9 C14 #8 H143 1 1 5 0 111.936 110.549 1.387 0.027 0.636
H141 C14 #8 H142 5 1 5 0 107.870 108.836 -0.966 0.011 0.516
H141 C14 #8 H143 5 1 5 0 107.721 108.836 -1.115 0.014 0.516
H142 C14 #8 H143 5 1 5 0 108.084 108.836 -0.752 0.006 0.516
C11 C15 #9 H151 3 1 5 0 109.096 108.385 0.711 0.007 0.650
C11 C15 #9 H152 3 1 5 0 112.101 108.385 3.716 0.192 0.650
C11 C15 #9 H153 3 1 5 0 109.087 108.385 0.702 0.007 0.650
H151 C15 #9 H152 5 1 5 0 108.933 108.836 0.097 0.000 0.516
H151 C15 #9 H153 5 1 5 0 108.645 108.836 -0.191 0.000 0.516
H152 C15 #9 H153 5 1 5 0 108.918 108.836 0.082 0.000 0.516
C7 N7 #10 C11 1 54 3 0 117.277 124.083 -6.806 0.752 0.707
C7 N7 #10 H1 1 54 36 0 121.513 122.881 -1.368 0.012 0.294
C11 N7 #10 H1 3 54 36 0 121.206 119.698 1.508 0.034 0.685
TOTAL ANGLE STRAIN ENERGY = 7.1338
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C8 C7 #1 C13 1 1 1 0 109.730 0.122 0.037 0.002 0.206
C13 C7 #1 C8 1 1 1 0 109.730 0.122 0.031 0.002 0.206
C8 C7 #1 N7 1 1 54 0 105.898 -0.526 0.037 -0.015 0.300
N7 C7 #1 C8 54 1 1 0 105.898 -0.526 0.042 -0.017 0.300
C8 C7 #1 H7 1 1 5 0 112.668 2.119 0.037 0.045 0.227
H7 C7 #1 C8 5 1 1 0 112.668 2.119 0.000 0.000 0.070
C13 C7 #1 N7 1 1 54 0 106.960 0.536 0.031 0.012 0.300
N7 C7 #1 C13 54 1 1 0 106.960 0.536 0.042 0.017 0.300
C13 C7 #1 H7 1 1 5 0 112.755 2.206 0.031 0.038 0.227
H7 C7 #1 C13 5 1 1 0 112.755 2.206 0.000 0.000 0.070
N7 C7 #1 H7 54 1 5 0 108.428 1.455 0.042 0.053 0.343
H7 C7 #1 N7 5 1 54 0 108.428 1.455 0.000 0.000 0.016
C7 C8 #2 C9 1 1 1 0 109.888 0.280 0.037 0.005 0.206
C9 C8 #2 C7 1 1 1 0 109.888 0.280 0.050 0.007 0.206
C7 C8 #2 H81 1 1 5 0 109.942 -0.607 0.037 -0.013 0.227
H81 C8 #2 C7 5 1 1 0 109.942 -0.607 0.005 -0.001 0.070
C7 C8 #2 H82 1 1 5 0 109.967 -0.582 0.037 -0.012 0.227
H82 C8 #2 C7 5 1 1 0 109.967 -0.582 0.004 0.000 0.070
C9 C8 #2 H81 1 1 5 0 108.889 -1.660 0.050 -0.047 0.227
H81 C8 #2 C9 5 1 1 0 108.889 -1.660 0.005 -0.001 0.070
C9 C8 #2 H82 1 1 5 0 111.421 0.872 0.050 0.025 0.227
H82 C8 #2 C9 5 1 1 0 111.421 0.872 0.004 0.001 0.070
H81 C8 #2 H82 5 1 5 0 106.673 -2.163 0.005 -0.003 0.115
H82 C8 #2 H81 5 1 5 0 106.673 -2.163 0.004 -0.002 0.115
C8 C9 #3 C10 1 1 1 0 108.662 -0.946 0.050 -0.024 0.206
C10 C9 #3 C8 1 1 1 0 108.662 -0.946 0.041 -0.020 0.206
C8 C9 #3 C14 1 1 1 0 111.968 2.360 0.050 0.061 0.206
C14 C9 #3 C8 1 1 1 0 111.968 2.360 0.019 0.023 0.206
C8 C9 #3 H9 1 1 5 0 107.708 -2.841 0.050 -0.081 0.227
H9 C9 #3 C8 5 1 1 0 107.708 -2.841 0.006 -0.003 0.070
C10 C9 #3 C14 1 1 1 0 112.805 3.197 0.041 0.068 0.206
C14 C9 #3 C10 1 1 1 0 112.805 3.197 0.019 0.031 0.206
C10 C9 #3 H9 1 1 5 0 108.293 -2.256 0.041 -0.053 0.227
H9 C9 #3 C10 5 1 1 0 108.293 -2.256 0.006 -0.002 0.070
C14 C9 #3 H9 1 1 5 0 107.212 -3.337 0.019 -0.035 0.227
H9 C9 #3 C14 5 1 1 0 107.212 -3.337 0.006 -0.004 0.070
C9 C10 #4 C11 1 1 3 0 106.314 -1.203 0.041 -0.026 0.211
C11 C10 #4 C9 3 1 1 0 106.314 -1.203 0.020 -0.006 0.092
C9 C10 #4 C12 1 1 3 0 107.537 0.020 0.041 0.000 0.211
C12 C10 #4 C9 3 1 1 0 107.537 0.020 0.034 0.000 0.092
C9 C10 #4 H10 1 1 5 0 113.036 2.487 0.041 0.059 0.227
H10 C10 #4 C9 5 1 1 0 113.036 2.487 0.000 0.000 0.070
C11 C10 #4 C12 3 1 3 0 106.930 -4.816 0.020 -0.072 0.300
C12 C10 #4 C11 3 1 3 0 106.930 -4.816 0.034 -0.123 0.300
C11 C10 #4 H10 3 1 5 0 111.396 3.011 0.020 0.024 0.157
H10 C10 #4 C11 5 1 3 0 111.396 3.011 0.000 0.000 0.115
C12 C10 #4 H10 3 1 5 0 111.287 2.902 0.034 0.039 0.157
H10 C10 #4 C12 5 1 3 0 111.287 2.902 0.000 0.000 0.115
C10 C11 #5 C15 1 3 1 0 125.116 7.100 0.020 0.127 0.358
C15 C11 #5 C10 1 3 1 0 125.116 7.100 -0.009 -0.058 0.358
C10 C11 #5 N7 1 3 54 0 113.495 2.173 0.020 0.033 0.300
N7 C11 #5 C10 54 3 1 0 113.495 2.173 0.007 0.012 0.300
C15 C11 #5 N7 1 3 54 0 121.389 10.067 -0.009 -0.069 0.300
N7 C11 #5 C15 54 3 1 0 121.389 10.067 0.007 0.055 0.300
C10 C12 #6 C13 1 3 1 0 113.776 -4.240 0.034 -0.129 0.358
C13 C12 #6 C10 1 3 1 0 113.776 -4.240 0.030 -0.113 0.358
C10 C12 #6 O12 1 3 7 0 123.091 -1.319 0.034 -0.017 0.154
O12 C12 #6 C10 7 3 1 0 123.091 -1.319 0.000 0.000 0.856
C13 C12 #6 O12 1 3 7 0 123.099 -1.311 0.030 -0.015 0.154
O12 C12 #6 C13 7 3 1 0 123.099 -1.311 0.000 0.000 0.856
C7 C13 #7 C12 1 1 3 0 106.652 -0.865 0.031 -0.014 0.211
C12 C13 #7 C7 3 1 1 0 106.652 -0.865 0.030 -0.006 0.092
C7 C13 #7 H131 1 1 5 0 111.109 0.560 0.031 0.010 0.227
H131 C13 #7 C7 5 1 1 0 111.109 0.560 0.001 0.000 0.070
C7 C13 #7 H132 1 1 5 0 111.154 0.605 0.031 0.011 0.227
H132 C13 #7 C7 5 1 1 0 111.154 0.605 0.002 0.000 0.070
C12 C13 #7 H131 3 1 5 0 109.310 0.925 0.030 0.011 0.157
H131 C13 #7 C12 5 1 3 0 109.310 0.925 0.001 0.000 0.115
C12 C13 #7 H132 3 1 5 0 108.559 0.174 0.030 0.002 0.157
H132 C13 #7 C12 5 1 3 0 108.559 0.174 0.002 0.000 0.115
H131 C13 #7 H132 5 1 5 0 109.956 1.120 0.001 0.000 0.115
H132 C13 #7 H131 5 1 5 0 109.956 1.120 0.002 0.001 0.115
C9 C14 #8 H141 1 1 5 0 110.432 -0.117 0.019 -0.001 0.227
H141 C14 #8 C9 5 1 1 0 110.432 -0.117 0.002 0.000 0.070
C9 C14 #8 H142 1 1 5 0 110.650 0.101 0.019 0.001 0.227
H142 C14 #8 C9 5 1 1 0 110.650 0.101 0.002 0.000 0.070
C9 C14 #8 H143 1 1 5 0 111.936 1.387 0.019 0.015 0.227
H143 C14 #8 C9 5 1 1 0 111.936 1.387 0.002 0.000 0.070
H141 C14 #8 H142 5 1 5 0 107.870 -0.966 0.002 -0.001 0.115
H142 C14 #8 H141 5 1 5 0 107.870 -0.966 0.002 -0.001 0.115
H141 C14 #8 H143 5 1 5 0 107.721 -1.115 0.002 -0.001 0.115
H143 C14 #8 H141 5 1 5 0 107.721 -1.115 0.002 -0.001 0.115
H142 C14 #8 H143 5 1 5 0 108.084 -0.752 0.002 0.000 0.115
H143 C14 #8 H142 5 1 5 0 108.084 -0.752 0.002 0.000 0.115
C11 C15 #9 H151 3 1 5 0 109.096 0.711 -0.009 -0.003 0.157
H151 C15 #9 C11 5 1 3 0 109.096 0.711 0.001 0.000 0.115
C11 C15 #9 H152 3 1 5 0 112.101 3.716 -0.009 -0.013 0.157
H152 C15 #9 C11 5 1 3 0 112.101 3.716 0.001 0.001 0.115
C11 C15 #9 H153 3 1 5 0 109.087 0.702 -0.009 -0.003 0.157
H153 C15 #9 C11 5 1 3 0 109.087 0.702 0.001 0.000 0.115
H151 C15 #9 H152 5 1 5 0 108.933 0.097 0.001 0.000 0.115
H152 C15 #9 H151 5 1 5 0 108.933 0.097 0.001 0.000 0.115
H151 C15 #9 H153 5 1 5 0 108.645 -0.191 0.001 0.000 0.115
H153 C15 #9 H151 5 1 5 0 108.645 -0.191 0.001 0.000 0.115
H152 C15 #9 H153 5 1 5 0 108.918 0.082 0.001 0.000 0.115
H153 C15 #9 H152 5 1 5 0 108.918 0.082 0.001 0.000 0.115
C7 N7 #10 C11 1 54 3 0 117.277 -6.806 0.042 -0.139 0.192
C11 N7 #10 C7 3 54 1 0 117.277 -6.806 0.007 0.006 -0.051
C7 N7 #10 H1 1 54 36 0 121.513 -1.368 0.042 -0.035 0.240
H1 N7 #10 C7 36 54 1 0 121.513 -1.368 0.004 -0.001 0.079
C11 N7 #10 H1 3 54 36 0 121.206 1.508 0.007 0.000 0.005
H1 N7 #10 C11 36 54 3 0 121.206 1.508 0.004 0.002 0.127
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3825
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C10 C11 C15 N7 #10 1 3 1 54 0.175 0.000 0.130
C10 C11 N7 C15 #9 1 3 54 1 -0.156 0.000 0.130
C15 C11 N7 C10 #4 1 3 54 1 0.167 0.000 0.130
C10 C12 C13 O12 #11 1 3 1 7 1.738 0.010 0.146
C10 C12 O12 C13 #7 1 3 7 1 -1.899 0.012 0.146
C13 C12 O12 C10 #4 1 3 7 1 1.899 0.012 0.146
C7 N7 C11 H1 #12 1 54 3 36 -0.601 0.000 0.016
C7 N7 H1 C11 #5 1 54 36 3 0.627 0.000 0.016
C11 N7 H1 C7 #1 3 54 36 1 -0.625 0.000 0.016
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0334
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C7 C8 #2 C9 #3 C10 1 1 1 1 0 0.993 0.435 0.103 0.681 0.332
C7 C8 #2 C9 #3 C14 1 1 1 1 0 126.259 0.787 0.103 0.681 0.332
C7 C8 #2 C9 #3 H9 1 1 1 5 0 -116.111 -0.068 0.639 -0.630 0.264
C7 C13 #7 C12 #6 C10 1 1 3 1 0 2.383 0.646 0.103 0.177 0.545
C7 C13 #7 C12 #6 O12 1 1 3 7 0 -179.692 0.000 0.825 0.139 0.325
C7 N7 #10 C11 #5 C10 1 54 3 1 0 -0.617 0.001 0.000 8.000 0.000
C7 N7 #10 C11 #5 C15 1 54 3 1 0 179.566 0.000 0.000 8.000 0.000
C8 C7 #1 C13 #7 C12 1 1 1 3 0 59.032 -0.065 0.066 -0.156 0.143
C8 C7 #1 C13 #7 H131 1 1 1 5 0 -60.010 0.007 0.639 -0.630 0.264
C8 C7 #1 C13 #7 H132 1 1 1 5 0 177.193 0.000 0.639 -0.630 0.264
C8 C7 #1 N7 #10 C11 1 1 54 3 0 -57.783 0.000 0.000 0.000 0.000
C8 C7 #1 N7 #10 H1 1 1 54 36 0 121.512 0.000 0.000 0.000 0.000
C8 C9 #3 C10 #4 C11 1 1 1 3 0 -56.551 -0.056 0.066 -0.156 0.143
C8 C9 #3 C10 #4 C12 1 1 1 3 0 57.698 -0.060 0.066 -0.156 0.143
C8 C9 #3 C10 #4 H10 1 1 1 5 0 -179.065 0.000 0.639 -0.630 0.264
C8 C9 #3 C14 #8 H141 1 1 1 5 0 61.058 -0.008 0.639 -0.630 0.264
C8 C9 #3 C14 #8 H142 1 1 1 5 0 -179.579 0.000 0.639 -0.630 0.264
C8 C9 #3 C14 #8 H143 1 1 1 5 0 -58.955 0.022 0.639 -0.630 0.264
C9 C8 #2 C7 #1 C13 1 1 1 1 0 -61.701 0.605 0.103 0.681 0.332
C9 C8 #2 C7 #1 N7 1 1 1 54 0 53.410 0.009 0.000 0.000 0.300
C9 C8 #2 C7 #1 H7 1 1 1 5 0 171.779 0.002 0.639 -0.630 0.264
C9 C10 #4 C11 #5 C15 1 1 3 1 0 -120.320 0.702 0.103 0.177 0.545
C9 C10 #4 C11 #5 N7 1 1 3 54 0 59.870 0.299 0.000 0.400 0.300
C9 C10 #4 C12 #6 C13 1 1 3 1 0 -61.693 0.214 0.103 0.177 0.545
C9 C10 #4 C12 #6 O12 1 1 3 7 0 120.382 0.632 0.825 0.139 0.325
C10 C9 #3 C8 #2 H81 1 1 1 5 0 121.466 -0.042 0.639 -0.630 0.264
C10 C9 #3 C8 #2 H82 1 1 1 5 0 -121.148 -0.043 0.639 -0.630 0.264
C10 C9 #3 C14 #8 H141 1 1 1 5 0 -175.992 0.001 0.639 -0.630 0.264
C10 C9 #3 C14 #8 H142 1 1 1 5 0 -56.629 0.058 0.639 -0.630 0.264
C10 C9 #3 C14 #8 H143 1 1 1 5 0 63.995 -0.046 0.639 -0.630 0.264
C10 C11 #5 C15 #9 H151 1 3 1 5 0 -60.003 0.009 -0.073 0.085 0.531
C10 C11 #5 C15 #9 H152 1 3 1 5 0 179.256 0.000 -0.073 0.085 0.531
C10 C11 #5 C15 #9 H153 1 3 1 5 0 58.538 0.007 -0.073 0.085 0.531
C10 C11 #5 N7 #10 H1 1 3 54 36 0 -179.914 0.000 0.000 8.000 0.000
C10 C12 #6 C13 #7 H131 1 3 1 5 0 122.590 0.572 -0.073 0.085 0.531
C10 C12 #6 C13 #7 H132 1 3 1 5 0 -117.468 0.576 -0.073 0.085 0.531
C11 C10 #4 C9 #3 C14 3 1 1 1 0 178.675 0.000 0.066 -0.156 0.143
C11 C10 #4 C9 #3 H9 3 1 1 5 0 60.179 -0.148 -0.256 0.058 0.000
C11 C10 #4 C12 #6 C13 3 1 3 1 0 52.144 0.023 0.000 0.000 0.550
C11 C10 #4 C12 #6 O12 3 1 3 7 0 -125.782 0.654 0.000 0.400 0.400
C11 N7 #10 C7 #1 C13 3 54 1 1 0 59.207 0.000 0.000 0.000 0.000
C11 N7 #10 C7 #1 H7 3 54 1 5 0 -178.933 0.000 0.000 0.000 -0.315
C12 C10 #4 C9 #3 C14 3 1 1 1 0 -67.076 -0.082 0.066 -0.156 0.143
C12 C10 #4 C9 #3 H9 3 1 1 5 0 174.428 0.000 -0.256 0.058 0.000
C12 C10 #4 C11 #5 C15 3 1 3 1 0 125.017 0.541 0.000 0.000 0.550
C12 C10 #4 C11 #5 N7 3 1 3 54 0 -54.793 0.273 0.000 0.400 0.300
C12 C13 #7 C7 #1 N7 3 1 1 54 0 -55.400 0.004 0.000 0.000 0.300
C12 C13 #7 C7 #1 H7 3 1 1 5 0 -174.497 0.000 -0.256 0.058 0.000
C13 C7 #1 C8 #2 H81 1 1 1 5 0 178.465 0.000 0.639 -0.630 0.264
C13 C7 #1 C8 #2 H82 1 1 1 5 0 61.300 -0.011 0.639 -0.630 0.264
C13 C7 #1 N7 #10 H1 1 1 54 36 0 -121.498 0.000 0.000 0.000 0.000
C13 C12 #6 C10 #4 H10 1 3 1 5 0 174.005 0.014 -0.073 0.085 0.531
C14 C9 #3 C8 #2 H81 1 1 1 5 0 -113.268 -0.083 0.639 -0.630 0.264
C14 C9 #3 C8 #2 H82 1 1 1 5 0 4.118 0.896 0.639 -0.630 0.264
C14 C9 #3 C10 #4 H10 1 1 1 5 0 56.161 0.065 0.639 -0.630 0.264
C15 C11 #5 C10 #4 H10 1 3 1 5 0 3.224 0.455 -0.073 0.085 0.531
C15 C11 #5 N7 #10 H1 1 3 54 36 0 0.268 0.000 0.000 8.000 0.000
N7 C7 #1 C8 #2 H81 54 1 1 5 0 -66.424 0.008 0.000 0.000 0.300
N7 C7 #1 C8 #2 H82 54 1 1 5 0 176.411 0.003 0.000 0.000 0.300
N7 C7 #1 C13 #7 H131 54 1 1 5 0 -174.442 0.006 0.000 0.000 0.300
N7 C7 #1 C13 #7 H132 54 1 1 5 0 62.761 0.002 0.000 0.000 0.300
N7 C11 #5 C10 #4 H10 54 3 1 5 0 -176.586 0.004 0.000 0.400 0.300
N7 C11 #5 C15 #9 H151 54 3 1 5 0 119.793 0.601 0.000 0.400 0.300
N7 C11 #5 C15 #9 H152 54 3 1 5 0 -0.949 0.300 0.000 0.400 0.300
N7 C11 #5 C15 #9 H153 54 3 1 5 0 -121.666 0.589 0.000 0.400 0.300
O12 C12 #6 C10 #4 H10 7 3 1 5 0 -3.920 0.956 0.659 -1.407 0.308
O12 C12 #6 C13 #7 H131 7 3 1 5 0 -59.485 -0.547 0.659 -1.407 0.308
O12 C12 #6 C13 #7 H132 7 3 1 5 0 60.457 -0.573 0.659 -1.407 0.308
H1 N7 #10 C7 #1 H7 36 54 1 5 0 0.362 0.315 0.000 0.000 0.315
H7 C7 #1 C8 #2 H81 5 1 1 5 0 51.945 -0.616 0.284 -1.386 0.314
H7 C7 #1 C8 #2 H82 5 1 1 5 0 -65.219 -0.935 0.284 -1.386 0.314
H7 C7 #1 C13 #7 H131 5 1 1 5 0 66.460 -0.957 0.284 -1.386 0.314
H7 C7 #1 C13 #7 H132 5 1 1 5 0 -56.336 -0.737 0.284 -1.386 0.314
H81 C8 #2 C9 #3 H9 5 1 1 5 0 4.361 0.585 0.284 -1.386 0.314
H82 C8 #2 C9 #3 H9 5 1 1 5 0 121.747 -0.622 0.284 -1.386 0.314
H9 C9 #3 C10 #4 H10 5 1 1 5 0 -62.335 -0.878 0.284 -1.386 0.314
H9 C9 #3 C14 #8 H141 5 1 1 5 0 -56.867 -0.750 0.284 -1.386 0.314
H9 C9 #3 C14 #8 H142 5 1 1 5 0 62.496 -0.881 0.284 -1.386 0.314
H9 C9 #3 C14 #8 H143 5 1 1 5 0 -176.880 -0.002 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 3.6680
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.697 22.978 48.809 -25.831 -9.180 -0.101
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C10 #4 C7 #1 2.579 4.672 6.738 -2.067 3.999 3.938 0.068
C11 #5 C8 #2 2.835 1.872 3.050 -1.177 0.000 3.961 0.068
C12 #6 C8 #2 2.879 1.563 2.630 -1.067 0.000 3.961 0.068
C13 #7 C9 #3 2.994 0.880 1.680 -0.801 0.000 3.938 0.068
C13 #7 C11 #5 2.866 1.651 2.749 -1.099 1.448 3.961 0.068
C14 #8 C7 #1 3.687 -0.053 0.155 -0.208 0.000 3.938 0.068
C14 #8 C11 #5 3.841 -0.065 0.100 -0.166 0.000 3.961 0.068
C14 #8 C12 #6 3.044 0.756 1.502 -0.747 0.000 3.961 0.068
C14 #8 C13 #7 3.724 -0.058 0.137 -0.195 0.000 3.938 0.068
C15 #9 C7 #1 3.785 -0.064 0.112 -0.176 1.371 3.938 0.068
C15 #9 C8 #2 4.211 -0.059 0.028 -0.087 0.000 3.938 0.068
C15 #9 C9 #3 3.653 -0.047 0.174 -0.221 0.000 3.938 0.068
C15 #9 C12 #6 3.678 -0.048 0.172 -0.220 1.826 3.961 0.068
C15 #9 C13 #7 4.247 -0.057 0.025 -0.083 0.288 3.938 0.068
N7 #10 C9 #3 2.810 2.706 4.174 -1.469 0.000 4.053 0.069
N7 #10 C12 #6 2.763 3.404 5.098 -1.695 -5.795 4.073 0.069
N7 #10 C14 #8 4.250 -0.064 0.037 -0.101 0.000 4.053 0.069
O12 #11 C7 #1 3.627 -0.064 0.101 -0.165 -13.363 3.747 0.067
O12 #11 C8 #2 4.014 -0.057 0.027 -0.085 0.000 3.747 0.067
O12 #11 C9 #3 3.440 -0.038 0.194 -0.232 0.000 3.747 0.067
O12 #11 C11 #5 3.436 -0.029 0.214 -0.243 -11.321 3.776 0.066
O12 #11 C14 #8 3.599 -0.062 0.111 -0.173 0.000 3.747 0.067
O12 #11 N7 #10 3.904 -0.064 0.061 -0.125 6.994 3.889 0.064
H1 #12 C8 #2 3.224 -0.033 0.041 -0.073 0.000 3.276 0.033
H1 #12 C10 #4 3.315 -0.033 0.028 -0.061 3.612 3.276 0.033
H1 #12 C13 #7 3.235 -0.033 0.039 -0.072 1.850 3.276 0.033
H1 #12 C15 #9 2.620 0.197 0.479 -0.282 2.276 3.276 0.033
H7 #13 C9 #3 3.510 -0.028 0.039 -0.066 0.000 3.599 0.028
H7 #13 C10 #4 3.666 -0.028 0.022 -0.050 0.000 3.599 0.028
H7 #13 C11 #5 3.272 -0.007 0.101 -0.109 0.000 3.633 0.027
H7 #13 C12 #6 3.437 -0.024 0.055 -0.079 0.000 3.633 0.027
H7 #13 H1 #12 2.391 0.026 0.142 -0.116 0.000 2.792 0.021
H81 #14 C10 #4 3.260 -0.010 0.096 -0.107 0.000 3.599 0.028
H81 #14 C11 #5 3.228 0.001 0.119 -0.119 0.000 3.633 0.027
H81 #14 C12 #6 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H81 #14 C13 #7 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H81 #14 C14 #8 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H81 #14 N7 #10 2.720 0.640 1.064 -0.424 0.000 3.763 0.026
H81 #14 H7 #13 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H82 #15 C10 #4 3.282 -0.013 0.089 -0.102 0.000 3.599 0.028
H82 #15 C11 #5 3.840 -0.025 0.013 -0.038 0.000 3.633 0.027
H82 #15 C12 #6 3.285 -0.009 0.097 -0.106 0.000 3.633 0.027
H82 #15 C13 #7 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H82 #15 C14 #8 2.562 0.825 1.330 -0.505 0.000 3.599 0.028
H82 #15 N7 #10 3.400 -0.009 0.092 -0.101 0.000 3.763 0.026
H82 #15 H7 #13 2.586 0.013 0.119 -0.106 0.000 2.970 0.022
H9 #16 C7 #1 3.224 -0.004 0.111 -0.115 0.000 3.599 0.028
H9 #16 C11 #5 2.658 0.585 0.999 -0.414 0.000 3.633 0.027
H9 #16 C12 #6 3.431 -0.023 0.057 -0.080 0.000 3.633 0.027
H9 #16 C15 #9 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028
H9 #16 N7 #10 3.135 0.069 0.239 -0.170 0.000 3.763 0.026
H9 #16 H81 #14 2.249 0.295 0.556 -0.261 0.000 2.970 0.022
H9 #16 H82 #15 2.919 -0.021 0.027 -0.048 0.000 2.970 0.022
H10 #17 C7 #1 3.670 -0.028 0.022 -0.049 0.000 3.599 0.028
H10 #17 C8 #2 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028
H10 #17 C13 #7 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H10 #17 C14 #8 2.831 0.221 0.487 -0.266 0.000 3.599 0.028
H10 #17 C15 #9 2.771 0.304 0.610 -0.306 0.000 3.599 0.028
H10 #17 N7 #10 3.271 0.017 0.146 -0.129 0.000 3.763 0.026
H10 #17 O12 #11 2.591 0.266 0.600 -0.334 0.000 3.280 0.036
H10 #17 H9 #16 2.553 0.023 0.139 -0.116 0.000 2.970 0.022
H131 #18 C8 #2 2.774 0.300 0.603 -0.303 0.000 3.599 0.028
H131 #18 C9 #3 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028
H131 #18 C10 #4 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028
H131 #18 C11 #5 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027
H131 #18 C14 #8 3.728 -0.027 0.018 -0.045 0.000 3.599 0.028
H131 #18 N7 #10 3.414 -0.010 0.088 -0.098 0.000 3.763 0.026
H131 #18 O12 #11 2.747 0.085 0.314 -0.229 0.000 3.280 0.036
H131 #18 H7 #13 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H131 #18 H82 #15 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H132 #19 C8 #2 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H132 #19 C10 #4 3.247 -0.008 0.101 -0.110 0.000 3.599 0.028
H132 #19 C11 #5 3.228 0.001 0.119 -0.119 0.000 3.633 0.027
H132 #19 N7 #10 2.719 0.641 1.065 -0.424 0.000 3.763 0.026
H132 #19 O12 #11 2.742 0.089 0.321 -0.232 0.000 3.280 0.036
H132 #19 H7 #13 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
H141 #20 C8 #2 2.813 0.243 0.520 -0.277 0.000 3.599 0.028
H141 #20 C10 #4 3.509 -0.028 0.039 -0.066 0.000 3.599 0.028
H141 #20 H82 #15 2.592 0.011 0.116 -0.105 0.000 2.970 0.022
H141 #20 H9 #16 2.443 0.076 0.229 -0.153 0.000 2.970 0.022
H142 #21 C8 #2 3.511 -0.028 0.038 -0.066 0.000 3.599 0.028
H142 #21 C10 #4 2.792 0.272 0.563 -0.291 0.000 3.599 0.028
H142 #21 C12 #6 3.435 -0.023 0.056 -0.079 0.000 3.633 0.027
H142 #21 H9 #16 2.483 0.052 0.190 -0.138 0.000 2.970 0.022
H142 #21 H10 #17 2.618 0.005 0.103 -0.098 0.000 2.970 0.022
H143 #22 C7 #1 3.689 -0.027 0.020 -0.048 0.000 3.599 0.028
H143 #22 C8 #2 2.819 0.235 0.509 -0.274 0.000 3.599 0.028
H143 #22 C10 #4 2.869 0.177 0.422 -0.244 0.000 3.599 0.028
H143 #22 C12 #6 2.763 0.355 0.679 -0.324 0.000 3.633 0.027
H143 #22 C13 #7 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H143 #22 O12 #11 3.113 -0.032 0.070 -0.102 0.000 3.280 0.036
H143 #22 H82 #15 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H143 #22 H9 #16 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H143 #22 H131 #18 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022
H151 #23 C10 #4 2.944 0.111 0.318 -0.207 0.000 3.599 0.028
H151 #23 C12 #6 3.713 -0.027 0.021 -0.048 0.000 3.633 0.027
H151 #23 N7 #10 3.116 0.079 0.256 -0.177 0.000 3.763 0.026
H151 #23 H10 #17 2.794 -0.018 0.047 -0.064 0.000 2.970 0.022
H152 #24 C10 #4 3.564 -0.028 0.032 -0.060 0.000 3.599 0.028
H152 #24 N7 #10 2.566 1.207 1.820 -0.613 0.000 3.763 0.026
H152 #24 H1 #12 2.318 0.061 0.203 -0.142 0.000 2.792 0.021
H153 #25 C9 #3 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028
H153 #25 C10 #4 2.934 0.118 0.330 -0.212 0.000 3.599 0.028
H153 #25 N7 #10 3.126 0.073 0.247 -0.173 0.000 3.763 0.026
H153 #25 H10 #17 2.813 -0.019 0.043 -0.062 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-CYANO-1,3,6-TRIAZACYCL(3.3.3)AZINE 981051407
New Structure Name/Conformational Index: CIKSEU10
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 13
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 13
SUBRING 2 has 6 PI electrons
PI PAIR ON SP2-N 13
SUBRING 3 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=C C2 #2 C=N N3 #3 N=C C3 #4 C=N
C4 #5 C=C C5 #6 C=C N6 #7 N=C C6 #8 C=N
C7 #9 C=C C8 #10 C=C C9 #11 C=C C91 #12 C=C
N9 #13 NC=N C10 #14 CSP N11 #15 NSP H8 #16 HC
H6 #17 HC H5 #18 HC H4 #19 HC H2 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 C2 #2 3 N3 #3 9 C3 #4 3
C4 #5 2 C5 #6 2 N6 #7 9 C6 #8 3
C7 #9 2 C8 #10 2 C9 #11 2 C91 #12 2
N9 #13 40 C10 #14 4 N11 #15 42 H8 #16 5
H6 #17 5 H5 #18 5 H4 #19 5 H2 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C91 #12 0.000
N9 #13 0.000 C10 #14 0.000 N11 #15 0.000 H8 #16 0.000
H6 #17 0.000 H5 #18 0.000 H4 #19 0.000 H2 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.621 C2 #2 0.601 N3 #3 -0.661 C3 #4 0.486
C4 #5 0.079 C5 #6 0.021 N6 #7 -0.621 C6 #8 0.486
C7 #9 -0.136 C8 #10 -0.150 C9 #11 -0.150 C91 #12 0.271
N9 #13 -0.200 C10 #14 0.492 N11 #15 -0.557 H8 #16 0.150
H6 #17 0.150 H5 #18 0.150 H4 #19 0.150 H2 #20 0.060
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -38.93480
Bond Stretching 2.21130
Angle Bending 12.27962
Out-of-Plane Bending 0.00000
Stretch-Bend -1.10303
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.19500
Total Torsion -0.19500
Nonbonded
vdW Repulsion 53.94390
vdW Attraction -24.81450
Net vdW 29.12940
Electrostatic -81.25709
RMS gradient = 3.19E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 9 3 0 1.299 1.290 0.009 0.059 10.077
N1 #1 C91 #12 9 2 1 1.373 1.360 0.013 0.071 6.385
C2 #2 N3 #3 3 9 1 1.377 1.364 0.013 0.074 6.273
C2 #2 H2 #20 3 5 0 1.104 1.101 0.003 0.002 4.650
N3 #3 C3 #4 9 3 0 1.304 1.290 0.014 0.141 10.077
C3 #4 C4 #5 3 2 1 1.491 1.468 0.023 0.166 4.565
C3 #4 N9 #13 3 40 0 1.378 1.370 0.008 0.031 6.110
C4 #5 C5 #6 2 2 0 1.346 1.333 0.013 0.121 9.505
C4 #5 C10 #14 2 4 1 1.416 1.415 0.001 0.000 5.657
C5 #6 N6 #7 2 9 1 1.384 1.360 0.024 0.257 6.385
C5 #6 H8 #16 2 5 0 1.090 1.083 0.007 0.018 5.170
N6 #7 C6 #8 9 3 0 1.311 1.290 0.021 0.309 10.077
C6 #8 C7 #9 3 2 1 1.493 1.468 0.025 0.198 4.565
C6 #8 N9 #13 3 40 0 1.390 1.370 0.020 0.173 6.110
C7 #9 C8 #10 2 2 0 1.342 1.333 0.009 0.056 9.505
C7 #9 H6 #17 2 5 0 1.081 1.083 -0.002 0.001 5.170
C8 #10 C9 #11 2 2 1 1.452 1.430 0.022 0.175 5.310
C8 #10 H5 #18 2 5 0 1.086 1.083 0.003 0.003 5.170
C9 #11 C91 #12 2 2 0 1.350 1.333 0.017 0.189 9.505
C9 #11 H4 #19 2 5 0 1.086 1.083 0.003 0.003 5.170
C91 #12 N9 #13 2 40 0 1.390 1.370 0.020 0.163 6.110
C10 #14 N11 #15 4 42 0 1.161 1.160 0.001 0.001 16.582
TOTAL BOND STRAIN ENERGY = 2.2113
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C91 3 9 2 1 115.490 109.856 5.634 0.830 1.242
N1 C2 #2 N3 9 3 9 1 126.442 120.094 6.348 0.945 1.119
N1 C2 #2 H2 9 3 5 0 117.808 119.491 -1.683 0.039 0.623
N3 C2 #2 H2 9 3 5 1 115.750 117.168 -1.418 0.028 0.638
C2 N3 #3 C3 3 9 3 1 116.569 111.488 5.081 0.657 1.204
N3 C3 #4 C4 9 3 2 1 120.557 122.253 -1.696 0.053 0.831
N3 C3 #4 N9 9 3 40 0 122.916 128.078 -5.162 0.511 0.844
C4 C3 #4 N9 2 3 40 1 116.527 123.437 -6.910 0.998 0.910
C3 C4 #5 C5 3 2 2 1 115.194 111.297 3.897 0.177 0.545
C3 C4 #5 C10 3 2 4 2 122.034 119.739 2.295 0.100 0.878
C5 C4 #5 C10 2 2 4 1 122.771 121.053 1.718 0.058 0.902
C4 C5 #6 N6 2 2 9 1 127.143 123.536 3.607 0.267 0.960
C4 C5 #6 H8 2 2 5 0 119.219 121.004 -1.785 0.038 0.535
N6 C5 #6 H8 9 2 5 1 113.639 117.000 -3.361 0.163 0.643
C5 N6 #7 C6 2 9 3 1 116.543 109.856 6.687 1.161 1.242
N6 C6 #8 C7 9 3 2 1 117.810 122.253 -4.443 0.371 0.831
N6 C6 #8 N9 9 3 40 0 122.619 128.078 -5.459 0.572 0.844
C7 C6 #8 N9 2 3 40 1 119.571 123.437 -3.866 0.306 0.910
C6 C7 #9 C8 3 2 2 1 116.657 111.297 5.360 0.330 0.545
C6 C7 #9 H6 3 2 5 1 119.045 117.291 1.754 0.032 0.487
C8 C7 #9 H6 2 2 5 0 124.298 121.004 3.294 0.124 0.535
C7 C8 #10 C9 2 2 2 1 121.768 121.550 0.218 0.001 0.747
C7 C8 #10 H5 2 2 5 0 120.625 121.004 -0.379 0.002 0.535
C9 C8 #10 H5 2 2 5 1 117.607 118.442 -0.835 0.007 0.463
C8 C9 #11 C91 2 2 2 1 121.130 121.550 -0.420 0.003 0.747
C8 C9 #11 H4 2 2 5 1 118.227 118.442 -0.215 0.000 0.463
C91 C9 #11 H4 2 2 5 0 120.643 121.004 -0.361 0.002 0.535
N1 C91 #12 C9 9 2 2 1 118.569 123.536 -4.967 0.537 0.960
N1 C91 #12 N9 9 2 40 1 122.101 130.521 -8.420 1.517 0.922
C9 C91 #12 N9 2 2 40 0 119.330 126.830 -7.500 1.003 0.773
C3 N9 #13 C6 3 40 3 0 121.974 128.240 -6.266 0.793 0.883
C3 N9 #13 C91 3 40 2 0 116.483 121.660 -5.177 0.597 0.981
C6 N9 #13 C91 3 40 2 0 121.543 121.660 -0.117 0.000 0.981
C4 C10 #14 N11 2 4 42 1 177.685 180.000 -2.315 0.056 0.474
TOTAL ANGLE STRAIN ENERGY = 12.2796
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C91 3 9 2 1 115.490 5.634 0.009 0.039 0.300
C91 N1 #1 C2 2 9 3 1 115.490 5.634 0.013 0.053 0.300
N1 C2 #2 N3 9 3 9 1 126.442 6.348 0.009 0.044 0.300
N3 C2 #2 N1 9 3 9 1 126.442 6.348 0.013 0.062 0.300
N1 C2 #2 H2 9 3 5 0 117.808 -1.683 0.009 -0.026 0.669
H2 C2 #2 N1 5 3 9 0 117.808 -1.683 0.003 0.000 0.037
N3 C2 #2 H2 9 3 5 2 115.750 -1.418 0.013 -0.014 0.300
H2 C2 #2 N3 5 3 9 2 115.750 -1.418 0.003 -0.001 0.100
C2 N3 #3 C3 3 9 3 1 116.569 5.081 0.013 0.050 0.300
C3 N3 #3 C2 3 9 3 1 116.569 5.081 0.014 0.054 0.300
N3 C3 #4 C4 9 3 2 1 120.557 -1.696 0.014 -0.037 0.610
C4 C3 #4 N3 2 3 9 1 120.557 -1.696 0.023 -0.022 0.227
N3 C3 #4 N9 9 3 40 0 122.916 -5.162 0.014 -0.125 0.680
N9 C3 #4 N3 40 3 9 0 122.916 -5.162 0.008 -0.029 0.260
C4 C3 #4 N9 2 3 40 1 116.527 -6.910 0.023 -0.120 0.300
N9 C3 #4 C4 40 3 2 1 116.527 -6.910 0.008 -0.044 0.300
C3 C4 #5 C5 3 2 2 2 115.194 3.897 0.023 0.025 0.112
C5 C4 #5 C3 2 2 3 2 115.194 3.897 0.013 0.020 0.155
C3 C4 #5 C10 3 2 4 3 122.034 2.295 0.023 0.040 0.300
C10 C4 #5 C3 4 2 3 3 122.034 2.295 0.001 0.001 0.300
C5 C4 #5 C10 2 2 4 2 122.771 1.718 0.013 0.017 0.300
C10 C4 #5 C5 4 2 2 2 122.771 1.718 0.001 0.001 0.300
C4 C5 #6 N6 2 2 9 2 127.143 3.607 0.013 0.037 0.300
N6 C5 #6 C4 9 2 2 2 127.143 3.607 0.024 0.066 0.300
C4 C5 #6 H8 2 2 5 0 119.219 -1.785 0.013 -0.012 0.207
H8 C5 #6 C4 5 2 2 0 119.219 -1.785 0.007 -0.005 0.157
N6 C5 #6 H8 9 2 5 2 113.639 -3.361 0.024 -0.061 0.300
H8 C5 #6 N6 5 2 9 2 113.639 -3.361 0.007 -0.006 0.100
C5 N6 #7 C6 2 9 3 1 116.543 6.687 0.024 0.122 0.300
C6 N6 #7 C5 3 9 2 1 116.543 6.687 0.021 0.106 0.300
N6 C6 #8 C7 9 3 2 1 117.810 -4.443 0.021 -0.143 0.610
C7 C6 #8 N6 2 3 9 1 117.810 -4.443 0.025 -0.064 0.227
N6 C6 #8 N9 9 3 40 0 122.619 -5.459 0.021 -0.196 0.680
N9 C6 #8 N6 40 3 9 0 122.619 -5.459 0.020 -0.072 0.260
C7 C6 #8 N9 2 3 40 1 119.571 -3.866 0.025 -0.073 0.300
N9 C6 #8 C7 40 3 2 1 119.571 -3.866 0.020 -0.059 0.300
C6 C7 #9 C8 3 2 2 2 116.657 5.360 0.025 0.038 0.112
C8 C7 #9 C6 2 2 3 2 116.657 5.360 0.009 0.019 0.155
C6 C7 #9 H6 3 2 5 1 119.045 1.754 0.025 0.029 0.264
H6 C7 #9 C6 5 2 3 1 119.045 1.754 -0.002 -0.001 0.156
C8 C7 #9 H6 2 2 5 0 124.298 3.294 0.009 0.016 0.207
H6 C7 #9 C8 5 2 2 0 124.298 3.294 -0.002 -0.002 0.157
C7 C8 #10 C9 2 2 2 1 121.768 0.218 0.009 0.001 0.219
C9 C8 #10 C7 2 2 2 1 121.768 0.218 0.022 0.003 0.250
C7 C8 #10 H5 2 2 5 0 120.625 -0.379 0.009 -0.002 0.207
H5 C8 #10 C7 5 2 2 0 120.625 -0.379 0.003 0.000 0.157
C9 C8 #10 H5 2 2 5 1 117.607 -0.835 0.022 -0.012 0.267
H5 C8 #10 C9 5 2 2 1 117.607 -0.835 0.003 -0.001 0.159
C8 C9 #11 C91 2 2 2 1 121.130 -0.420 0.022 -0.006 0.250
C91 C9 #11 C8 2 2 2 1 121.130 -0.420 0.017 -0.004 0.219
C8 C9 #11 H4 2 2 5 1 118.227 -0.215 0.022 -0.003 0.267
H4 C9 #11 C8 5 2 2 1 118.227 -0.215 0.003 0.000 0.159
C91 C9 #11 H4 2 2 5 0 120.643 -0.361 0.017 -0.003 0.207
H4 C9 #11 C91 5 2 2 0 120.643 -0.361 0.003 0.000 0.157
N1 C91 #12 C9 9 2 2 2 118.569 -4.967 0.013 -0.047 0.300
C9 C91 #12 N1 2 2 9 2 118.569 -4.967 0.017 -0.063 0.300
N1 C91 #12 N9 9 2 40 1 122.101 -8.420 0.013 -0.080 0.300
N9 C91 #12 N1 40 2 9 1 122.101 -8.420 0.020 -0.125 0.300
C9 C91 #12 N9 2 2 40 0 119.330 -7.500 0.017 -0.092 0.289
N9 C91 #12 C9 40 2 2 0 119.330 -7.500 0.020 -0.144 0.390
C3 N9 #13 C6 3 40 3 0 121.974 -6.266 0.008 -0.040 0.300
C6 N9 #13 C3 3 40 3 0 121.974 -6.266 0.020 -0.096 0.300
C3 N9 #13 C91 3 40 2 0 116.483 -5.177 0.008 -0.033 0.300
C91 N9 #13 C3 2 40 3 0 116.483 -5.177 0.020 -0.077 0.300
C6 N9 #13 C91 3 40 2 0 121.543 -0.117 0.020 -0.002 0.300
C91 N9 #13 C6 2 40 3 0 121.543 -0.117 0.020 -0.002 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -1.1030
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 N3 H2 #20 9 3 9 5 0.000 0.000 0.130
N1 C2 H2 N3 #3 9 3 5 9 0.000 0.000 0.130
N3 C2 H2 N1 #1 9 3 5 9 0.000 0.000 0.130
N3 C3 C4 N9 #13 9 3 2 40 0.000 0.000 0.130
N3 C3 N9 C4 #5 9 3 40 2 0.000 0.000 0.130
C4 C3 N9 N3 #3 2 3 40 9 0.000 0.000 0.130
C3 C4 C5 C10 #14 3 2 2 4 0.000 0.000 0.020
C3 C4 C10 C5 #6 3 2 4 2 0.000 0.000 0.020
C5 C4 C10 C3 #4 2 2 4 3 0.000 0.000 0.020
C4 C5 N6 H8 #16 2 2 9 5 0.000 0.000 0.020
C4 C5 H8 N6 #7 2 2 5 9 0.000 0.000 0.020
N6 C5 H8 C4 #5 9 2 5 2 0.000 0.000 0.020
N6 C6 C7 N9 #13 9 3 2 40 0.000 0.000 0.130
N6 C6 N9 C7 #9 9 3 40 2 0.000 0.000 0.130
C7 C6 N9 N6 #7 2 3 40 9 0.000 0.000 0.130
C6 C7 C8 H6 #17 3 2 2 5 0.000 0.000 0.012
C6 C7 H6 C8 #10 3 2 5 2 0.000 0.000 0.012
C8 C7 H6 C6 #8 2 2 5 3 0.000 0.000 0.012
C7 C8 C9 H5 #18 2 2 2 5 0.000 0.000 0.013
C7 C8 H5 C9 #11 2 2 5 2 0.000 0.000 0.013
C9 C8 H5 C7 #9 2 2 5 2 0.000 0.000 0.013
C8 C9 C91 H4 #19 2 2 2 5 0.000 0.000 0.013
C8 C9 H4 C91 #12 2 2 5 2 0.000 0.000 0.013
C91 C9 H4 C8 #10 2 2 5 2 0.000 0.000 0.013
N1 C91 C9 N9 #13 9 2 2 40 0.000 0.000 0.020
N1 C91 N9 C9 #11 9 2 40 2 0.000 0.000 0.020
C9 C91 N9 N1 #1 2 2 40 9 0.000 0.000 0.020
C3 N9 C6 C91 #12 3 40 3 2 0.000 0.000 -0.005
C3 N9 C91 C6 #8 3 40 2 3 0.000 0.000 -0.005
C6 N9 C91 C3 #4 3 40 2 3 0.000 0.000 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C3 9 3 9 3 1 0.000 0.000 0.000 1.800 0.000
N1 C91 #12 C9 #11 C8 9 2 2 2 0 -179.995 0.000 0.000 12.000 0.000
N1 C91 #12 C9 #11 H4 9 2 2 5 0 0.004 0.000 0.000 12.000 0.000
N1 C91 #12 N9 #13 C3 9 2 40 3 2 -0.008 0.000 0.000 3.600 0.000
N1 C91 #12 N9 #13 C6 9 2 40 3 2 179.998 0.000 0.000 3.600 0.000
C2 N1 #1 C91 #12 C9 3 9 2 2 1 179.997 0.000 0.000 1.800 0.000
C2 N1 #1 C91 #12 N9 3 9 2 40 1 0.005 0.000 0.000 1.800 0.000
C2 N3 #3 C3 #4 C4 3 9 3 2 0 -179.997 0.000 0.000 16.000 0.000
C2 N3 #3 C3 #4 N9 3 9 3 40 0 -0.004 0.000 0.000 16.000 0.000
N3 C2 #2 N1 #1 C91 9 3 9 2 0 0.000 0.000 0.000 16.000 0.000
N3 C3 #4 C4 #5 C5 9 3 2 2 1 -179.998 0.000 0.296 1.514 0.481
N3 C3 #4 C4 #5 C10 9 3 2 4 1 -0.004 0.000 0.000 2.500 0.000
N3 C3 #4 N9 #13 C6 9 3 40 3 0 -179.999 0.000 0.000 3.900 0.000
N3 C3 #4 N9 #13 C91 9 3 40 2 0 0.008 0.000 0.000 3.900 0.000
C3 N3 #3 C2 #2 H2 3 9 3 5 1 -179.999 0.000 0.000 1.800 0.000
C3 C4 #5 C5 #6 N6 3 2 2 9 0 -0.007 0.000 0.000 12.000 0.000
C3 C4 #5 C5 #6 H8 3 2 2 5 0 -179.998 0.000 0.000 12.000 0.000
C3 N9 #13 C6 #8 N6 3 40 3 9 0 0.000 0.000 0.000 3.900 0.000
C3 N9 #13 C6 #8 C7 3 40 3 2 2 -179.996 0.000 0.000 3.600 0.000
C3 N9 #13 C91 #12 C9 3 40 2 2 0 179.999 0.000 0.000 3.700 0.000
C4 C3 #4 N9 #13 C6 2 3 40 3 2 -0.005 0.000 0.000 3.600 0.000
C4 C3 #4 N9 #13 C91 2 3 40 2 2 -179.999 0.000 0.000 3.600 0.000
C4 C5 #6 N6 #7 C6 2 2 9 3 1 0.002 0.000 0.000 1.800 0.000
C5 C4 #5 C3 #4 N9 2 2 3 40 1 0.008 0.000 0.000 2.500 0.000
C5 N6 #7 C6 #8 C7 2 9 3 2 0 179.998 0.000 0.000 16.000 0.000
C5 N6 #7 C6 #8 N9 2 9 3 40 0 0.002 0.000 0.000 16.000 0.000
N6 C5 #6 C4 #5 C10 9 2 2 4 0 179.999 0.000 0.000 12.000 0.000
N6 C6 #8 C7 #9 C8 9 3 2 2 1 180.000 0.000 0.296 1.514 0.481
N6 C6 #8 C7 #9 H6 9 3 2 5 1 0.006 -0.760 -0.290 1.519 -0.470
N6 C6 #8 N9 #13 C91 9 3 40 2 0 179.993 0.000 0.000 3.900 0.000
C6 N6 #7 C5 #6 H8 3 9 2 5 1 179.993 0.000 0.000 1.800 0.000
C6 C7 #9 C8 #10 C9 3 2 2 2 0 0.008 0.000 0.000 12.000 0.000
C6 C7 #9 C8 #10 H5 3 2 2 5 0 179.997 0.000 0.000 12.000 0.000
C6 N9 #13 C91 #12 C9 3 40 2 2 0 0.006 0.000 0.000 3.700 0.000
C7 C6 #8 N9 #13 C91 2 3 40 2 2 -0.003 0.000 0.000 3.600 0.000
C7 C8 #10 C9 #11 C91 2 2 2 2 1 -0.005 0.971 0.094 1.621 0.877
C7 C8 #10 C9 #11 H4 2 2 2 5 1 179.996 0.000 0.317 1.421 -0.870
C8 C7 #9 C6 #8 N9 2 2 3 40 1 -0.004 0.000 0.000 2.500 0.000
C8 C9 #11 C91 #12 N9 2 2 2 40 0 -0.002 0.000 0.000 12.000 0.000
C9 C8 #10 C7 #9 H6 2 2 2 5 0 -179.998 0.000 0.000 12.000 0.000
C91 N1 #1 C2 #2 H2 2 9 3 5 0 179.999 0.000 0.000 16.000 0.000
C91 C9 #11 C8 #10 H5 2 2 2 5 1 -179.995 0.000 0.317 1.421 -0.870
N9 C3 #4 C4 #5 C10 40 3 2 4 1 -179.998 0.000 0.000 2.500 0.000
N9 C6 #8 C7 #9 H6 40 3 2 5 1 -179.999 0.000 0.000 2.500 0.000
N9 C91 #12 C9 #11 H4 40 2 2 5 0 179.997 0.000 0.000 12.000 0.000
C10 C4 #5 C5 #6 H8 4 2 2 5 0 0.008 0.000 0.000 12.000 0.000
H6 C7 #9 C8 #10 H5 5 2 2 5 0 -0.009 0.000 0.000 12.000 0.000
H5 C8 #10 C9 #11 H4 5 2 2 5 1 0.006 -0.406 -0.406 1.767 0.000
TOTAL TORSION STRAIN ENERGY = -0.1950
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-52.128 29.129 53.944 -24.814 -81.257 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 N1 #1 2.735 2.342 3.690 -1.348 -26.970 3.892 0.069
C4 #5 N1 #1 4.225 -0.061 0.034 -0.095 -3.830 4.015 0.066
C4 #5 C2 #2 3.674 -0.013 0.258 -0.271 3.191 4.095 0.067
C5 #6 C2 #2 4.675 -0.044 0.012 -0.056 0.887 4.095 0.067
C5 #6 N3 #3 3.594 -0.010 0.263 -0.273 -0.949 4.015 0.066
N6 #7 N3 #3 4.132 -0.058 0.023 -0.082 32.596 3.789 0.072
N6 #7 C3 #4 2.828 1.600 2.689 -1.089 -26.099 3.892 0.069
C6 #8 N1 #1 3.690 -0.060 0.136 -0.196 -20.084 3.892 0.069
C6 #8 C2 #2 4.060 -0.067 0.053 -0.120 23.578 3.984 0.068
C6 #8 N3 #3 3.625 -0.051 0.169 -0.219 -21.751 3.892 0.069
C6 #8 C4 #5 2.785 3.202 4.812 -1.609 3.387 4.095 0.067
C7 #9 N1 #1 4.228 -0.061 0.034 -0.095 6.537 4.015 0.066
C7 #9 C3 #4 3.775 -0.042 0.186 -0.227 -4.287 4.095 0.067
C7 #9 C4 #5 4.278 -0.067 0.052 -0.119 -0.826 4.193 0.068
C7 #9 C5 #6 3.667 0.031 0.356 -0.325 -0.191 4.193 0.068
C8 #10 N1 #1 3.687 -0.038 0.193 -0.231 6.208 4.015 0.066
C8 #10 C2 #2 4.700 -0.043 0.011 -0.054 -6.302 4.095 0.067
C8 #10 C3 #4 4.159 -0.066 0.055 -0.121 -5.746 4.095 0.067
C8 #10 C5 #6 4.707 -0.048 0.015 -0.063 -0.220 4.193 0.068
C8 #10 N6 #7 3.591 -0.008 0.267 -0.275 6.372 4.015 0.066
C9 #11 C2 #2 3.493 0.093 0.470 -0.376 -6.337 4.095 0.067
C9 #11 N3 #3 4.061 -0.066 0.057 -0.123 8.009 4.015 0.066
C9 #11 C3 #4 3.594 0.023 0.336 -0.313 -4.978 4.095 0.067
C9 #11 C4 #5 4.806 -0.044 0.011 -0.055 -0.815 4.193 0.068
C9 #11 N6 #7 4.089 -0.065 0.052 -0.118 7.473 4.015 0.066
C9 #11 C6 #8 2.778 3.281 4.915 -1.634 -6.414 4.095 0.067
C91 #12 N3 #3 2.711 3.414 5.084 -1.670 -16.159 4.015 0.066
C91 #12 C4 #5 3.707 0.010 0.312 -0.303 1.426 4.193 0.068
C91 #12 C5 #6 4.070 -0.066 0.099 -0.165 0.459 4.193 0.068
C91 #12 N6 #7 3.635 -0.024 0.230 -0.254 -11.374 4.015 0.066
C91 #12 C7 #9 2.856 3.189 4.802 -1.613 -3.149 4.193 0.068
N9 #13 C2 #2 2.670 3.437 5.145 -1.708 -11.005 3.938 0.070
N9 #13 C5 #6 2.680 4.303 6.260 -1.957 -0.383 4.055 0.068
N9 #13 C8 #10 2.781 2.976 4.522 -1.546 2.639 4.055 0.068
C10 #14 C2 #2 4.282 -0.062 0.035 -0.097 22.671 4.073 0.067
C10 #14 N3 #3 2.906 1.513 2.555 -1.042 -27.407 3.991 0.067
C10 #14 N6 #7 3.736 -0.052 0.154 -0.206 -20.105 3.991 0.067
C10 #14 C6 #8 4.200 -0.065 0.045 -0.110 18.673 4.073 0.067
C10 #14 N9 #13 3.753 -0.050 0.168 -0.218 -6.445 4.032 0.068
N11 #15 N3 #3 3.707 -0.069 0.113 -0.181 32.545 3.841 0.072
N11 #15 C3 #4 3.613 -0.039 0.206 -0.245 -18.396 3.938 0.070
N11 #15 C5 #6 3.478 0.079 0.447 -0.369 -0.826 4.055 0.068
H8 #16 C3 #4 3.407 -0.022 0.062 -0.083 5.247 3.633 0.027
H8 #16 C6 #8 3.242 -0.002 0.113 -0.115 5.511 3.633 0.027
H8 #16 N9 #13 3.768 -0.027 0.014 -0.041 -2.610 3.563 0.030
H8 #16 C10 #14 2.656 0.812 1.288 -0.477 6.795 3.763 0.025
H8 #16 N11 #15 3.463 -0.029 0.043 -0.072 -7.900 3.563 0.030
H6 #17 C5 #6 4.018 -0.022 0.012 -0.034 0.257 3.793 0.025
H6 #17 N6 #7 2.638 0.434 0.815 -0.381 -8.629 3.489 0.031
H6 #17 C9 #11 3.450 -0.011 0.080 -0.091 -1.601 3.793 0.025
H6 #17 C91 #12 3.937 -0.023 0.015 -0.039 3.386 3.793 0.025
H6 #17 N9 #13 3.457 -0.029 0.044 -0.072 -2.130 3.563 0.030
H5 #18 C6 #8 3.425 -0.023 0.058 -0.081 5.221 3.633 0.027
H5 #18 C91 #12 3.395 -0.003 0.098 -0.101 2.939 3.793 0.025
H5 #18 N9 #13 3.865 -0.025 0.010 -0.035 -2.544 3.563 0.030
H5 #18 H6 #17 2.505 0.042 0.173 -0.131 2.193 2.970 0.022
H4 #19 N1 #1 2.574 0.599 1.045 -0.446 -8.841 3.489 0.031
H4 #19 C2 #2 3.862 -0.024 0.012 -0.037 7.652 3.633 0.027
H4 #19 C6 #8 3.864 -0.024 0.012 -0.037 6.180 3.633 0.027
H4 #19 C7 #9 3.397 -0.004 0.097 -0.101 -1.470 3.793 0.025
H4 #19 N9 #13 3.359 -0.025 0.063 -0.087 -2.192 3.563 0.030
H4 #19 H5 #18 2.469 0.060 0.204 -0.143 2.225 2.970 0.022
H2 #20 C3 #4 3.259 -0.005 0.106 -0.111 2.193 3.633 0.027
H2 #20 C91 #12 3.269 0.024 0.153 -0.129 1.220 3.793 0.025
H2 #20 N9 #13 3.773 -0.027 0.014 -0.041 -1.042 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYL-BETA-D-GLUCOPYRANOSIDE TETRANITRATE 981051407
New Structure Name/Conformational Index: CILBII
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 18
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR C7 #7 CR O1 #8 OR
O2 #9 ONO2 O21 #10 O2NO O22 #11 O2NO O3 #12 ONO2
O31 #13 O2NO O32 #14 O2NO O4 #15 ONO2 O41 #16 O2NO
O42 #17 O2NO O5 #18 OR O6 #19 ONO2 O61 #20 O2NO
O62 #21 O2NO N2 #22 NO3 N3 #23 NO3 N4 #24 NO3
N6 #25 NO3 H1 #26 HC H2 #27 HC H3 #28 HC
H4 #29 HC H5 #30 HC H61 #31 HC H62 #32 HC
H71 #33 HC H72 #34 HC H73 #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 C7 #7 1 O1 #8 6
O2 #9 6 O21 #10 32 O22 #11 32 O3 #12 6
O31 #13 32 O32 #14 32 O4 #15 6 O41 #16 32
O42 #17 32 O5 #18 6 O6 #19 6 O61 #20 32
O62 #21 32 N2 #22 45 N3 #23 45 N4 #24 45
N6 #25 45 H1 #26 5 H2 #27 5 H3 #28 5
H4 #29 5 H5 #30 5 H61 #31 5 H62 #32 5
H71 #33 5 H72 #34 5 H73 #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000
O2 #9 0.000 O21 #10 0.000 O22 #11 0.000 O3 #12 0.000
O31 #13 0.000 O32 #14 0.000 O4 #15 0.000 O41 #16 0.000
O42 #17 0.000 O5 #18 0.000 O6 #19 0.000 O61 #20 0.000
O62 #21 0.000 N2 #22 0.000 N3 #23 0.000 N4 #24 0.000
N6 #25 0.000 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000
H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000
H71 #33 0.000 H72 #34 0.000 H73 #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.560 C2 #2 0.280 C3 #3 0.280 C4 #4 0.280
C5 #5 0.280 C6 #6 0.280 C7 #7 0.280 O1 #8 -0.560
O2 #9 -0.271 O21 #10 -0.520 O22 #11 -0.520 O3 #12 -0.271
O31 #13 -0.520 O32 #14 -0.520 O4 #15 -0.271 O41 #16 -0.520
O42 #17 -0.520 O5 #18 -0.560 O6 #19 -0.271 O61 #20 -0.520
O62 #21 -0.520 N2 #22 1.031 N3 #23 1.031 N4 #24 1.031
N6 #25 1.031 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000
H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000
H71 #33 0.000 H72 #34 0.000 H73 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -46.87950
Bond Stretching 2.26542
Angle Bending 19.08955
Out-of-Plane Bending 0.18033
Stretch-Bend 1.07318
Bond Torsion
Rotatable Bonds 4.15331
Ring Bonds 11.50628
Total Torsion 15.65959
Nonbonded
vdW Repulsion 86.84460
vdW Attraction -47.64862
Net vdW 39.19598
Electrostatic -124.34354
RMS gradient = 4.37E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 1 0 1.540 1.508 0.032 0.287 4.258
C1 #1 O1 #8 1 6 0 1.424 1.418 0.006 0.015 5.047
C1 #1 O5 #18 1 6 0 1.425 1.418 0.007 0.015 5.047
C1 #1 H1 #26 1 5 0 1.099 1.093 0.006 0.010 4.766
C2 #2 C3 #3 1 1 0 1.539 1.508 0.031 0.273 4.258
C2 #2 O2 #9 1 6 0 1.431 1.418 0.013 0.062 5.047
C2 #2 H2 #27 1 5 0 1.097 1.093 0.004 0.006 4.766
C3 #3 C4 #4 1 1 0 1.546 1.508 0.038 0.412 4.258
C3 #3 O3 #12 1 6 0 1.438 1.418 0.020 0.143 5.047
C3 #3 H3 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
C4 #4 C5 #5 1 1 0 1.537 1.508 0.029 0.249 4.258
C4 #4 O4 #15 1 6 0 1.432 1.418 0.014 0.069 5.047
C4 #4 H4 #29 1 5 0 1.098 1.093 0.005 0.008 4.766
C5 #5 C6 #6 1 1 0 1.537 1.508 0.029 0.244 4.258
C5 #5 O5 #18 1 6 0 1.433 1.418 0.015 0.075 5.047
C5 #5 H5 #30 1 5 0 1.099 1.093 0.006 0.011 4.766
C6 #6 O6 #19 1 6 0 1.430 1.418 0.012 0.053 5.047
C6 #6 H61 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H62 #32 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #7 O1 #8 1 6 0 1.422 1.418 0.004 0.006 5.047
C7 #7 H71 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #7 H72 #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #7 H73 #35 1 5 0 1.094 1.093 0.001 0.000 4.766
O2 #9 N2 #22 6 45 0 1.417 1.404 0.013 0.055 4.321
O21 #10 N2 #22 32 45 0 1.228 1.233 -0.005 0.014 9.420
O22 #11 N2 #22 32 45 0 1.230 1.233 -0.003 0.008 9.420
O3 #12 N3 #23 6 45 0 1.418 1.404 0.014 0.058 4.321
O31 #13 N3 #23 32 45 0 1.229 1.233 -0.004 0.009 9.420
O32 #14 N3 #23 32 45 0 1.227 1.233 -0.006 0.025 9.420
O4 #15 N4 #24 6 45 0 1.417 1.404 0.013 0.053 4.321
O41 #16 N4 #24 32 45 0 1.229 1.233 -0.004 0.011 9.420
O42 #17 N4 #24 32 45 0 1.227 1.233 -0.006 0.029 9.420
O6 #19 N6 #25 6 45 0 1.415 1.404 0.011 0.035 4.321
O61 #20 N6 #25 32 45 0 1.229 1.233 -0.004 0.012 9.420
O62 #21 N6 #25 32 45 0 1.231 1.233 -0.002 0.002 9.420
TOTAL BOND STRAIN ENERGY = 2.2654
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 1 6 0 107.990 108.133 -0.143 0.000 0.992
C2 C1 #1 O5 1 1 6 0 110.002 108.133 1.869 0.075 0.992
C2 C1 #1 H1 1 1 5 0 110.227 110.549 -0.322 0.001 0.636
O1 C1 #1 O5 6 1 6 0 109.935 111.368 -1.433 0.053 1.156
O1 C1 #1 H1 6 1 5 0 108.424 108.577 -0.153 0.000 0.781
O5 C1 #1 H1 6 1 5 0 110.218 108.577 1.641 0.046 0.781
C1 C2 #2 C3 1 1 1 0 109.253 109.608 -0.355 0.002 0.851
C1 C2 #2 O2 1 1 6 0 108.597 108.133 0.464 0.005 0.992
C1 C2 #2 H2 1 1 5 0 110.457 110.549 -0.092 0.000 0.636
C3 C2 #2 O2 1 1 6 0 108.248 108.133 0.115 0.000 0.992
C3 C2 #2 H2 1 1 5 0 107.077 110.549 -3.472 0.172 0.636
O2 C2 #2 H2 6 1 5 0 113.124 108.577 4.547 0.343 0.781
C2 C3 #3 C4 1 1 1 0 111.044 109.608 1.436 0.038 0.851
C2 C3 #3 O3 1 1 6 0 109.163 108.133 1.030 0.023 0.992
C2 C3 #3 H3 1 1 5 0 110.713 110.549 0.164 0.000 0.636
C4 C3 #3 O3 1 1 6 0 106.341 108.133 -1.792 0.071 0.992
C4 C3 #3 H3 1 1 5 0 107.434 110.549 -3.115 0.138 0.636
O3 C3 #3 H3 6 1 5 0 112.065 108.577 3.488 0.203 0.781
C3 C4 #4 C5 1 1 1 0 109.016 109.608 -0.592 0.007 0.851
C3 C4 #4 O4 1 1 6 0 106.370 108.133 -1.763 0.068 0.992
C3 C4 #4 H4 1 1 5 0 106.567 110.549 -3.982 0.227 0.636
C5 C4 #4 O4 1 1 6 0 110.208 108.133 2.075 0.092 0.992
C5 C4 #4 H4 1 1 5 0 110.442 110.549 -0.107 0.000 0.636
O4 C4 #4 H4 6 1 5 0 113.993 108.577 5.416 0.483 0.781
C4 C5 #5 C6 1 1 1 0 112.995 109.608 3.387 0.209 0.851
C4 C5 #5 O5 1 1 6 0 109.310 108.133 1.177 0.030 0.992
C4 C5 #5 H5 1 1 5 0 110.648 110.549 0.099 0.000 0.636
C6 C5 #5 O5 1 1 6 0 107.355 108.133 -0.778 0.013 0.992
C6 C5 #5 H5 1 1 5 0 107.836 110.549 -2.713 0.105 0.636
O5 C5 #5 H5 6 1 5 0 108.553 108.577 -0.024 0.000 0.781
C5 C6 #6 O6 1 1 6 0 107.550 108.133 -0.583 0.007 0.992
C5 C6 #6 H61 1 1 5 0 110.126 110.549 -0.423 0.003 0.636
C5 C6 #6 H62 1 1 5 0 109.402 110.549 -1.147 0.018 0.636
O6 C6 #6 H61 6 1 5 0 109.074 108.577 0.497 0.004 0.781
O6 C6 #6 H62 6 1 5 0 109.782 108.577 1.205 0.025 0.781
H61 C6 #6 H62 5 1 5 0 110.844 108.836 2.008 0.045 0.516
O1 C7 #7 H71 6 1 5 0 108.197 108.577 -0.380 0.002 0.781
O1 C7 #7 H72 6 1 5 0 110.577 108.577 2.000 0.068 0.781
O1 C7 #7 H73 6 1 5 0 110.851 108.577 2.274 0.087 0.781
H71 C7 #7 H72 5 1 5 0 108.519 108.836 -0.317 0.001 0.516
H71 C7 #7 H73 5 1 5 0 108.401 108.836 -0.435 0.002 0.516
H72 C7 #7 H73 5 1 5 0 110.214 108.836 1.378 0.021 0.516
C1 O1 #8 C7 1 6 1 0 112.638 106.926 5.712 0.822 1.197
C2 O2 #9 N2 1 6 45 0 114.293 105.875 8.418 2.401 1.642
C3 O3 #12 N3 1 6 45 0 114.819 105.875 8.944 2.700 1.642
C4 O4 #15 N4 1 6 45 0 114.690 105.875 8.815 2.625 1.642
C1 O5 #18 C5 1 6 1 0 113.337 106.926 6.411 1.030 1.197
C6 O6 #19 N6 1 6 45 0 112.596 105.875 6.721 1.550 1.642
O2 N2 #22 O21 6 45 32 0 112.404 111.682 0.722 0.020 1.787
O2 N2 #22 O22 6 45 32 0 117.411 111.682 5.729 1.234 1.787
O21 N2 #22 O22 32 45 32 0 130.075 128.036 2.039 0.132 1.467
O3 N3 #23 O31 6 45 32 0 117.207 111.682 5.525 1.150 1.787
O3 N3 #23 O32 6 45 32 0 112.520 111.682 0.838 0.027 1.787
O31 N3 #23 O32 32 45 32 0 130.272 128.036 2.236 0.158 1.467
O4 N4 #24 O41 6 45 32 0 116.936 111.682 5.254 1.042 1.787
O4 N4 #24 O42 6 45 32 0 112.536 111.682 0.854 0.028 1.787
O41 N4 #24 O42 32 45 32 0 130.465 128.036 2.429 0.186 1.467
O6 N6 #25 O61 6 45 32 0 112.713 111.682 1.031 0.041 1.787
O6 N6 #25 O62 6 45 32 0 117.103 111.682 5.421 1.108 1.787
O61 N6 #25 O62 32 45 32 0 130.174 128.036 2.138 0.145 1.467
TOTAL ANGLE STRAIN ENERGY = 19.0895
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 1 6 0 107.990 -0.143 0.032 -0.002 0.173
O1 C1 #1 C2 6 1 1 0 107.990 -0.143 0.006 -0.001 0.417
C2 C1 #1 O5 1 1 6 0 110.002 1.869 0.032 0.026 0.173
O5 C1 #1 C2 6 1 1 0 110.002 1.869 0.007 0.013 0.417
C2 C1 #1 H1 1 1 5 0 110.227 -0.322 0.032 -0.006 0.227
H1 C1 #1 C2 5 1 1 0 110.227 -0.322 0.006 0.000 0.070
O1 C1 #1 O5 6 1 6 0 109.935 -1.433 0.006 -0.007 0.320
O5 C1 #1 O1 6 1 6 0 109.935 -1.433 0.007 -0.008 0.320
O1 C1 #1 H1 6 1 5 0 108.424 -0.153 0.006 -0.001 0.436
H1 C1 #1 O1 5 1 6 0 108.424 -0.153 0.006 0.000 0.013
O5 C1 #1 H1 6 1 5 0 110.218 1.641 0.007 0.012 0.436
H1 C1 #1 O5 5 1 6 0 110.218 1.641 0.006 0.000 0.013
C1 C2 #2 C3 1 1 1 0 109.253 -0.355 0.032 -0.006 0.206
C3 C2 #2 C1 1 1 1 0 109.253 -0.355 0.031 -0.006 0.206
C1 C2 #2 O2 1 1 6 0 108.597 0.464 0.032 0.006 0.173
O2 C2 #2 C1 6 1 1 0 108.597 0.464 0.013 0.006 0.417
C1 C2 #2 H2 1 1 5 0 110.457 -0.092 0.032 -0.002 0.227
H2 C2 #2 C1 5 1 1 0 110.457 -0.092 0.004 0.000 0.070
C3 C2 #2 O2 1 1 6 0 108.248 0.115 0.031 0.002 0.173
O2 C2 #2 C3 6 1 1 0 108.248 0.115 0.013 0.002 0.417
C3 C2 #2 H2 1 1 5 0 107.077 -3.472 0.031 -0.061 0.227
H2 C2 #2 C3 5 1 1 0 107.077 -3.472 0.004 -0.003 0.070
O2 C2 #2 H2 6 1 5 0 113.124 4.547 0.013 0.066 0.436
H2 C2 #2 O2 5 1 6 0 113.124 4.547 0.004 0.001 0.013
C2 C3 #3 C4 1 1 1 0 111.044 1.436 0.031 0.023 0.206
C4 C3 #3 C2 1 1 1 0 111.044 1.436 0.038 0.028 0.206
C2 C3 #3 O3 1 1 6 0 109.163 1.030 0.031 0.014 0.173
O3 C3 #3 C2 6 1 1 0 109.163 1.030 0.020 0.022 0.417
C2 C3 #3 H3 1 1 5 0 110.713 0.164 0.031 0.003 0.227
H3 C3 #3 C2 5 1 1 0 110.713 0.164 0.005 0.000 0.070
C4 C3 #3 O3 1 1 6 0 106.341 -1.792 0.038 -0.030 0.173
O3 C3 #3 C4 6 1 1 0 106.341 -1.792 0.020 -0.038 0.417
C4 C3 #3 H3 1 1 5 0 107.434 -3.115 0.038 -0.068 0.227
H3 C3 #3 C4 5 1 1 0 107.434 -3.115 0.005 -0.003 0.070
O3 C3 #3 H3 6 1 5 0 112.065 3.488 0.020 0.077 0.436
H3 C3 #3 O3 5 1 6 0 112.065 3.488 0.005 0.001 0.013
C3 C4 #4 C5 1 1 1 0 109.016 -0.592 0.038 -0.012 0.206
C5 C4 #4 C3 1 1 1 0 109.016 -0.592 0.029 -0.009 0.206
C3 C4 #4 O4 1 1 6 0 106.370 -1.763 0.038 -0.029 0.173
O4 C4 #4 C3 6 1 1 0 106.370 -1.763 0.014 -0.026 0.417
C3 C4 #4 H4 1 1 5 0 106.567 -3.982 0.038 -0.086 0.227
H4 C4 #4 C3 5 1 1 0 106.567 -3.982 0.005 -0.003 0.070
C5 C4 #4 O4 1 1 6 0 110.208 2.075 0.029 0.026 0.173
O4 C4 #4 C5 6 1 1 0 110.208 2.075 0.014 0.030 0.417
C5 C4 #4 H4 1 1 5 0 110.442 -0.107 0.029 -0.002 0.227
H4 C4 #4 C5 5 1 1 0 110.442 -0.107 0.005 0.000 0.070
O4 C4 #4 H4 6 1 5 0 113.993 5.416 0.014 0.083 0.436
H4 C4 #4 O4 5 1 6 0 113.993 5.416 0.005 0.001 0.013
C4 C5 #5 C6 1 1 1 0 112.995 3.387 0.029 0.051 0.206
C6 C5 #5 C4 1 1 1 0 112.995 3.387 0.029 0.051 0.206
C4 C5 #5 O5 1 1 6 0 109.310 1.177 0.029 0.015 0.173
O5 C5 #5 C4 6 1 1 0 109.310 1.177 0.015 0.018 0.417
C4 C5 #5 H5 1 1 5 0 110.648 0.099 0.029 0.002 0.227
H5 C5 #5 C4 5 1 1 0 110.648 0.099 0.006 0.000 0.070
C6 C5 #5 O5 1 1 6 0 107.355 -0.778 0.029 -0.010 0.173
O5 C5 #5 C6 6 1 1 0 107.355 -0.778 0.015 -0.012 0.417
C6 C5 #5 H5 1 1 5 0 107.836 -2.713 0.029 -0.045 0.227
H5 C5 #5 C6 5 1 1 0 107.836 -2.713 0.006 -0.003 0.070
O5 C5 #5 H5 6 1 5 0 108.553 -0.024 0.015 0.000 0.436
H5 C5 #5 O5 5 1 6 0 108.553 -0.024 0.006 0.000 0.013
C5 C6 #6 O6 1 1 6 0 107.550 -0.583 0.029 -0.007 0.173
O6 C6 #6 C5 6 1 1 0 107.550 -0.583 0.012 -0.007 0.417
C5 C6 #6 H61 1 1 5 0 110.126 -0.423 0.029 -0.007 0.227
H61 C6 #6 C5 5 1 1 0 110.126 -0.423 0.002 0.000 0.070
C5 C6 #6 H62 1 1 5 0 109.402 -1.147 0.029 -0.019 0.227
H62 C6 #6 C5 5 1 1 0 109.402 -1.147 0.004 -0.001 0.070
O6 C6 #6 H61 6 1 5 0 109.074 0.497 0.012 0.007 0.436
H61 C6 #6 O6 5 1 6 0 109.074 0.497 0.002 0.000 0.013
O6 C6 #6 H62 6 1 5 0 109.782 1.205 0.012 0.016 0.436
H62 C6 #6 O6 5 1 6 0 109.782 1.205 0.004 0.000 0.013
H61 C6 #6 H62 5 1 5 0 110.844 2.008 0.002 0.001 0.115
H62 C6 #6 H61 5 1 5 0 110.844 2.008 0.004 0.002 0.115
O1 C7 #7 H71 6 1 5 0 108.197 -0.380 0.004 -0.002 0.436
H71 C7 #7 O1 5 1 6 0 108.197 -0.380 0.000 0.000 0.013
O1 C7 #7 H72 6 1 5 0 110.577 2.000 0.004 0.009 0.436
H72 C7 #7 O1 5 1 6 0 110.577 2.000 0.001 0.000 0.013
O1 C7 #7 H73 6 1 5 0 110.851 2.274 0.004 0.010 0.436
H73 C7 #7 O1 5 1 6 0 110.851 2.274 0.001 0.000 0.013
H71 C7 #7 H72 5 1 5 0 108.519 -0.317 0.000 0.000 0.115
H72 C7 #7 H71 5 1 5 0 108.519 -0.317 0.001 0.000 0.115
H71 C7 #7 H73 5 1 5 0 108.401 -0.435 0.000 0.000 0.115
H73 C7 #7 H71 5 1 5 0 108.401 -0.435 0.001 0.000 0.115
H72 C7 #7 H73 5 1 5 0 110.214 1.378 0.001 0.000 0.115
H73 C7 #7 H72 5 1 5 0 110.214 1.378 0.001 0.000 0.115
C1 O1 #8 C7 1 6 1 0 112.638 5.712 0.006 0.028 0.309
C7 O1 #8 C1 1 6 1 0 112.638 5.712 0.004 0.018 0.309
C2 O2 #9 N2 1 6 45 0 114.293 8.418 0.013 0.084 0.300
N2 O2 #9 C2 45 6 1 0 114.293 8.418 0.013 0.085 0.300
C3 O3 #12 N3 1 6 45 0 114.819 8.944 0.020 0.136 0.300
N3 O3 #12 C3 45 6 1 0 114.819 8.944 0.014 0.093 0.300
C4 O4 #15 N4 1 6 45 0 114.690 8.815 0.014 0.093 0.300
N4 O4 #15 C4 45 6 1 0 114.690 8.815 0.013 0.088 0.300
C1 O5 #18 C5 1 6 1 0 113.337 6.411 0.007 0.032 0.309
C5 O5 #18 C1 1 6 1 0 113.337 6.411 0.015 0.073 0.309
C6 O6 #19 N6 1 6 45 0 112.596 6.721 0.012 0.062 0.300
N6 O6 #19 C6 45 6 1 0 112.596 6.721 0.011 0.054 0.300
O2 N2 #22 O21 6 45 32 0 112.404 0.722 0.013 0.007 0.300
O21 N2 #22 O2 32 45 6 0 112.404 0.722 -0.005 -0.003 0.300
O2 N2 #22 O22 6 45 32 0 117.411 5.729 0.013 0.058 0.300
O22 N2 #22 O2 32 45 6 0 117.411 5.729 -0.003 -0.015 0.300
O21 N2 #22 O22 32 45 32 0 130.075 2.039 -0.005 -0.007 0.300
O22 N2 #22 O21 32 45 32 0 130.075 2.039 -0.003 -0.005 0.300
O3 N3 #23 O31 6 45 32 0 117.207 5.525 0.014 0.058 0.300
O31 N3 #23 O3 32 45 6 0 117.207 5.525 -0.004 -0.015 0.300
O3 N3 #23 O32 6 45 32 0 112.520 0.838 0.014 0.009 0.300
O32 N3 #23 O3 32 45 6 0 112.520 0.838 -0.006 -0.004 0.300
O31 N3 #23 O32 32 45 32 0 130.272 2.236 -0.004 -0.006 0.300
O32 N3 #23 O31 32 45 32 0 130.272 2.236 -0.006 -0.010 0.300
O4 N4 #24 O41 6 45 32 0 116.936 5.254 0.013 0.053 0.300
O41 N4 #24 O4 32 45 6 0 116.936 5.254 -0.004 -0.016 0.300
O4 N4 #24 O42 6 45 32 0 112.536 0.854 0.013 0.009 0.300
O42 N4 #24 O4 32 45 6 0 112.536 0.854 -0.006 -0.004 0.300
O41 N4 #24 O42 32 45 32 0 130.465 2.429 -0.004 -0.007 0.300
O42 N4 #24 O41 32 45 32 0 130.465 2.429 -0.006 -0.012 0.300
O6 N6 #25 O61 6 45 32 0 112.713 1.031 0.011 0.008 0.300
O61 N6 #25 O6 32 45 6 0 112.713 1.031 -0.004 -0.003 0.300
O6 N6 #25 O62 6 45 32 0 117.103 5.421 0.011 0.044 0.300
O62 N6 #25 O6 32 45 6 0 117.103 5.421 -0.002 -0.007 0.300
O61 N6 #25 O62 32 45 32 0 130.174 2.138 -0.004 -0.007 0.300
O62 N6 #25 O61 32 45 32 0 130.174 2.138 -0.002 -0.003 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.0732
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 N2 O21 O22 #11 6 45 32 32 3.045 0.030 0.150
O2 N2 O22 O21 #10 6 45 32 32 -3.171 0.033 0.150
O21 N2 O22 O2 #9 32 45 32 6 3.679 0.045 0.150
O3 N3 O31 O32 #14 6 45 32 32 0.000 0.000 0.150
O3 N3 O32 O31 #13 6 45 32 32 0.000 0.000 0.150
O31 N3 O32 O3 #12 32 45 32 6 0.000 0.000 0.150
O4 N4 O41 O42 #17 6 45 32 32 -2.388 0.019 0.150
O4 N4 O42 O41 #16 6 45 32 32 2.305 0.017 0.150
O41 N4 O42 O4 #15 32 45 32 6 -2.799 0.026 0.150
O6 N6 O61 O62 #21 6 45 32 32 -0.941 0.003 0.150
O6 N6 O62 O61 #20 6 45 32 32 0.975 0.003 0.150
O61 N6 O62 O6 #19 32 45 32 6 -1.136 0.004 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1803
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 1 1 1 1 0 -52.698 0.526 0.103 0.681 0.332
C1 C2 #2 C3 #3 O3 1 1 1 6 0 -169.625 0.086 -0.688 1.757 0.477
C1 C2 #2 C3 #3 H3 1 1 1 5 0 66.556 -0.076 0.639 -0.630 0.264
C1 C2 #2 O2 #9 N2 1 1 6 45 0 95.031 0.126 0.000 0.000 0.200
C1 O1 #8 C7 #7 H71 1 6 1 5 0 -177.759 0.003 0.571 0.319 0.570
C1 O1 #8 C7 #7 H72 1 6 1 5 0 -59.038 0.667 0.571 0.319 0.570
C1 O1 #8 C7 #7 H73 1 6 1 5 0 63.505 0.673 0.571 0.319 0.570
C1 O5 #18 C5 #5 C4 1 6 1 1 0 63.881 0.126 -0.681 0.755 0.755
C1 O5 #18 C5 #5 C6 1 6 1 1 0 -173.219 0.032 -0.681 0.755 0.755
C1 O5 #18 C5 #5 H5 1 6 1 5 0 -56.899 0.669 0.571 0.319 0.570
C2 C1 #1 O1 #8 C7 1 1 6 1 0 173.899 0.026 -0.681 0.755 0.755
C2 C1 #1 O5 #18 C5 1 1 6 1 0 -63.237 0.113 -0.681 0.755 0.755
C2 C3 #3 C4 #4 C5 1 1 1 1 0 53.558 0.532 0.103 0.681 0.332
C2 C3 #3 C4 #4 O4 1 1 1 6 0 172.377 0.047 -0.688 1.757 0.477
C2 C3 #3 C4 #4 H4 1 1 1 5 0 -65.648 -0.066 0.639 -0.630 0.264
C2 C3 #3 O3 #12 N3 1 1 6 45 0 -98.404 0.143 0.000 0.000 0.200
C2 O2 #9 N2 #22 O21 1 6 45 32 0 -166.967 0.316 0.000 6.208 0.000
C2 O2 #9 N2 #22 O22 1 6 45 32 0 16.463 0.499 0.000 6.208 0.000
C3 C2 #2 C1 #1 O1 1 1 1 6 0 175.838 0.014 -0.688 1.757 0.477
C3 C2 #2 C1 #1 O5 1 1 1 6 0 55.858 0.672 -0.688 1.757 0.477
C3 C2 #2 C1 #1 H1 1 1 1 5 0 -65.883 -0.069 0.639 -0.630 0.264
C3 C2 #2 O2 #9 N2 1 1 6 45 0 -146.461 0.118 0.000 0.000 0.200
C3 C4 #4 C5 #5 C6 1 1 1 1 0 -176.572 0.005 0.103 0.681 0.332
C3 C4 #4 C5 #5 O5 1 1 1 6 0 -57.096 0.710 -0.688 1.757 0.477
C3 C4 #4 C5 #5 H5 1 1 1 5 0 62.398 -0.026 0.639 -0.630 0.264
C3 C4 #4 O4 #15 N4 1 1 6 45 0 133.514 0.176 0.000 0.000 0.200
C3 O3 #12 N3 #23 O31 1 6 45 32 0 1.103 0.002 0.000 6.208 0.000
C3 O3 #12 N3 #23 O32 1 6 45 32 0 -178.927 0.002 0.000 6.208 0.000
C4 C3 #3 C2 #2 O2 1 1 1 6 0 -170.789 0.068 -0.688 1.757 0.477
C4 C3 #3 C2 #2 H2 1 1 1 5 0 66.944 -0.080 0.639 -0.630 0.264
C4 C3 #3 O3 #12 N3 1 1 6 45 0 141.726 0.142 0.000 0.000 0.200
C4 C5 #5 C6 #6 O6 1 1 1 6 0 -174.629 0.023 -0.688 1.757 0.477
C4 C5 #5 C6 #6 H61 1 1 1 5 0 -55.883 0.070 0.639 -0.630 0.264
C4 C5 #5 C6 #6 H62 1 1 1 5 0 66.180 -0.072 0.639 -0.630 0.264
C4 O4 #15 N4 #24 O41 1 6 45 32 0 10.236 0.196 0.000 6.208 0.000
C4 O4 #15 N4 #24 O42 1 6 45 32 0 -172.350 0.110 0.000 6.208 0.000
C5 C4 #4 C3 #3 O3 1 1 1 6 0 172.199 0.049 -0.688 1.757 0.477
C5 C4 #4 C3 #3 H3 1 1 1 5 0 -67.643 -0.087 0.639 -0.630 0.264
C5 C4 #4 O4 #15 N4 1 1 6 45 0 -108.452 0.182 0.000 0.000 0.200
C5 C6 #6 O6 #19 N6 1 1 6 45 0 -177.120 0.001 0.000 0.000 0.200
C5 O5 #18 C1 #1 O1 1 6 1 6 0 177.970 0.001 0.229 -0.710 0.722
C5 O5 #18 C1 #1 H1 1 6 1 5 0 58.509 0.667 0.571 0.319 0.570
C6 C5 #5 C4 #4 O4 1 1 1 6 0 67.035 1.027 -0.688 1.757 0.477
C6 C5 #5 C4 #4 H4 1 1 1 5 0 -59.807 0.010 0.639 -0.630 0.264
C6 O6 #19 N6 #25 O61 1 6 45 32 0 178.497 0.004 0.000 6.208 0.000
C6 O6 #19 N6 #25 O62 1 6 45 32 0 -2.560 0.012 0.000 6.208 0.000
C7 O1 #8 C1 #1 O5 1 6 1 6 0 -66.079 -0.414 0.229 -0.710 0.722
C7 O1 #8 C1 #1 H1 1 6 1 5 0 54.472 0.675 0.571 0.319 0.570
O1 C1 #1 C2 #2 O2 6 1 1 6 0 -66.291 1.483 0.408 1.397 0.961
O1 C1 #1 C2 #2 H2 6 1 1 5 0 58.303 0.278 -0.654 1.072 0.279
O2 C2 #2 C1 #1 O5 6 1 1 6 0 173.729 0.044 0.408 1.397 0.961
O2 C2 #2 C1 #1 H1 6 1 1 5 0 51.988 0.149 -0.654 1.072 0.279
O2 C2 #2 C3 #3 O3 6 1 1 6 0 72.285 1.630 0.408 1.397 0.961
O2 C2 #2 C3 #3 H3 6 1 1 5 0 -51.534 0.140 -0.654 1.072 0.279
O3 C3 #3 C2 #2 H2 6 1 1 5 0 -49.982 0.110 -0.654 1.072 0.279
O3 C3 #3 C4 #4 O4 6 1 1 6 0 -68.982 1.547 0.408 1.397 0.961
O3 C3 #3 C4 #4 H4 6 1 1 5 0 52.993 0.169 -0.654 1.072 0.279
O4 C4 #4 C3 #3 H3 6 1 1 5 0 51.177 0.133 -0.654 1.072 0.279
O4 C4 #4 C5 #5 O5 6 1 1 6 0 -173.489 0.047 0.408 1.397 0.961
O4 C4 #4 C5 #5 H5 6 1 1 5 0 -53.995 0.189 -0.654 1.072 0.279
O5 C1 #1 C2 #2 H2 6 1 1 5 0 -61.677 0.349 -0.654 1.072 0.279
O5 C5 #5 C4 #4 H4 6 1 1 5 0 59.668 0.306 -0.654 1.072 0.279
O5 C5 #5 C6 #6 O6 6 1 1 6 0 64.775 1.449 0.408 1.397 0.961
O5 C5 #5 C6 #6 H61 6 1 1 5 0 -176.479 0.006 -0.654 1.072 0.279
O5 C5 #5 C6 #6 H62 6 1 1 5 0 -54.416 0.198 -0.654 1.072 0.279
O6 C6 #6 C5 #5 H5 6 1 1 5 0 -52.016 0.150 -0.654 1.072 0.279
N2 O2 #9 C2 #2 H2 45 6 1 5 0 -27.970 -0.096 0.000 0.000 -0.174
N3 O3 #12 C3 #3 H3 45 6 1 5 0 24.613 -0.111 0.000 0.000 -0.174
N4 O4 #15 C4 #4 H4 45 6 1 5 0 16.382 -0.144 0.000 0.000 -0.174
N6 O6 #19 C6 #6 H61 45 6 1 5 0 63.461 -0.001 0.000 0.000 -0.174
N6 O6 #19 C6 #6 H62 45 6 1 5 0 -58.172 0.000 0.000 0.000 -0.174
H1 C1 #1 C2 #2 H2 5 1 1 5 0 176.583 -0.002 0.284 -1.386 0.314
H2 C2 #2 C3 #3 H3 5 1 1 5 0 -173.802 -0.007 0.284 -1.386 0.314
H3 C3 #3 C4 #4 H4 5 1 1 5 0 173.152 -0.009 0.284 -1.386 0.314
H4 C4 #4 C5 #5 H5 5 1 1 5 0 179.162 0.000 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H61 5 1 1 5 0 66.730 -0.962 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H62 5 1 1 5 0 -171.208 -0.014 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 15.6596
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-80.994 39.196 86.845 -47.649 -124.344 4.153
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.902 1.322 2.299 -0.977 13.229 3.938 0.068
C5 #5 C2 #2 2.907 1.291 2.257 -0.966 6.602 3.938 0.068
C6 #6 C1 #1 3.702 -0.055 0.148 -0.203 10.409 3.938 0.068
C6 #6 C2 #2 4.325 -0.053 0.020 -0.073 5.950 3.938 0.068
C6 #6 C3 #3 3.905 -0.068 0.076 -0.143 4.938 3.938 0.068
C7 #7 C2 #2 3.698 -0.055 0.150 -0.204 5.209 3.938 0.068
C7 #7 C5 #5 4.151 -0.062 0.034 -0.096 6.197 3.938 0.068
O1 #8 C3 #3 3.749 -0.068 0.073 -0.141 -10.279 3.771 0.068
O1 #8 C4 #4 4.193 -0.051 0.017 -0.068 -12.272 3.771 0.068
O1 #8 C5 #5 3.631 -0.064 0.110 -0.174 -10.610 3.771 0.068
O2 #9 C4 #4 3.777 -0.068 0.067 -0.134 -4.938 3.771 0.068
O2 #9 C5 #5 4.155 -0.053 0.019 -0.072 -5.992 3.771 0.068
O2 #9 C7 #7 4.107 -0.055 0.022 -0.078 -6.061 3.771 0.068
O2 #9 O1 #8 2.852 0.440 1.081 -0.642 13.026 3.558 0.076
O21 #10 C1 #1 4.136 -0.056 0.023 -0.078 -23.100 3.795 0.069
O21 #10 C2 #2 3.464 -0.034 0.216 -0.250 -10.319 3.795 0.069
O21 #10 O1 #8 3.837 -0.066 0.032 -0.098 24.876 3.590 0.076
O22 #11 C1 #1 3.448 -0.029 0.228 -0.258 -27.641 3.795 0.069
O22 #11 C2 #2 2.604 3.018 4.587 -1.569 -13.665 3.795 0.069
O22 #11 C3 #3 3.918 -0.066 0.046 -0.112 -12.186 3.795 0.069
O22 #11 C7 #7 4.390 -0.043 0.010 -0.053 -10.890 3.795 0.069
O22 #11 O1 #8 3.071 0.096 0.516 -0.420 30.979 3.590 0.076
O3 #12 C1 #1 3.766 -0.068 0.069 -0.137 -9.904 3.771 0.068
O3 #12 C5 #5 3.742 -0.068 0.075 -0.143 -4.984 3.771 0.068
O3 #12 O2 #9 2.935 0.252 0.785 -0.532 6.127 3.558 0.076
O3 #12 O22 #11 4.041 -0.054 0.016 -0.070 11.440 3.590 0.076
O31 #13 C2 #2 3.358 0.008 0.315 -0.306 -14.187 3.795 0.069
O31 #13 C3 #3 2.592 3.155 4.767 -1.613 -13.723 3.795 0.069
O31 #13 C4 #4 3.939 -0.065 0.043 -0.108 -12.121 3.795 0.069
O31 #13 O2 #9 2.939 0.294 0.852 -0.558 15.653 3.590 0.076
O32 #14 C2 #2 4.290 -0.048 0.014 -0.062 -11.141 3.795 0.069
O32 #14 C3 #3 3.486 -0.040 0.200 -0.240 -10.254 3.795 0.069
O32 #14 O2 #9 4.160 -0.047 0.011 -0.058 11.116 3.590 0.076
O4 #15 C1 #1 4.158 -0.052 0.019 -0.071 -11.975 3.771 0.068
O4 #15 C2 #2 3.758 -0.068 0.071 -0.139 -4.963 3.771 0.068
O4 #15 C6 #6 3.042 0.348 0.896 -0.548 -6.112 3.771 0.068
O4 #15 O3 #12 2.824 0.519 1.202 -0.683 6.364 3.558 0.076
O4 #15 O31 #13 4.029 -0.054 0.017 -0.071 11.473 3.590 0.076
O41 #16 C3 #3 3.900 -0.067 0.049 -0.115 -12.241 3.795 0.069
O41 #16 C4 #4 2.589 3.196 4.822 -1.626 -13.740 3.795 0.069
O41 #16 C5 #5 3.455 -0.031 0.223 -0.254 -13.793 3.795 0.069
O41 #16 C6 #6 3.231 0.102 0.495 -0.393 -14.735 3.795 0.069
O41 #16 O3 #12 3.942 -0.060 0.023 -0.082 11.722 3.590 0.076
O42 #17 C4 #4 3.475 -0.037 0.208 -0.245 -10.287 3.795 0.069
O5 #18 C3 #3 2.853 0.939 1.766 -0.827 -13.450 3.771 0.068
O5 #18 C7 #7 2.851 0.949 1.780 -0.831 -13.460 3.771 0.068
O5 #18 O2 #9 3.662 -0.074 0.053 -0.126 10.183 3.558 0.076
O5 #18 O3 #12 4.106 -0.048 0.012 -0.060 12.126 3.558 0.076
O5 #18 O4 #15 3.677 -0.073 0.050 -0.123 10.140 3.558 0.076
O6 #19 C1 #1 4.063 -0.057 0.026 -0.083 -12.251 3.771 0.068
O6 #19 C4 #4 3.782 -0.068 0.065 -0.133 -4.932 3.771 0.068
O6 #19 O5 #18 2.807 0.572 1.282 -0.710 13.229 3.558 0.076
O61 #20 C6 #6 3.459 -0.033 0.220 -0.252 -10.333 3.795 0.069
O62 #21 C5 #5 4.057 -0.060 0.029 -0.089 -11.771 3.795 0.069
O62 #21 C6 #6 2.536 3.934 5.789 -1.856 -14.024 3.795 0.069
N2 #22 C1 #1 3.226 0.335 0.885 -0.550 43.896 3.984 0.070
N2 #22 C3 #3 3.631 -0.033 0.223 -0.256 19.532 3.984 0.070
N2 #22 C7 #7 4.297 -0.059 0.026 -0.085 22.051 3.984 0.070
N2 #22 O1 #8 3.036 0.472 1.090 -0.618 -62.132 3.827 0.069
N2 #22 O3 #12 3.888 -0.068 0.056 -0.124 -23.561 3.827 0.069
N2 #22 O31 #13 4.018 -0.065 0.040 -0.106 -43.766 3.850 0.070
N3 #23 C2 #2 3.280 0.241 0.735 -0.494 21.590 3.984 0.070
N3 #23 C4 #4 3.598 -0.022 0.249 -0.271 19.707 3.984 0.070
N3 #23 O2 #9 3.180 0.195 0.653 -0.458 -28.728 3.827 0.069
N3 #23 O4 #15 3.715 -0.067 0.100 -0.167 -24.641 3.827 0.069
N3 #23 N2 #22 4.098 -0.071 0.058 -0.129 85.106 4.028 0.072
N4 #24 C3 #3 3.541 0.001 0.302 -0.301 20.021 3.984 0.070
N4 #24 C5 #5 3.383 0.113 0.517 -0.405 20.944 3.984 0.070
N4 #24 C6 #6 3.439 0.063 0.427 -0.364 27.476 3.984 0.070
N4 #24 O3 #12 3.596 -0.055 0.151 -0.207 -25.451 3.827 0.069
N4 #24 N3 #23 4.535 -0.051 0.015 -0.066 76.989 4.028 0.072
N6 #25 C5 #5 3.690 -0.047 0.183 -0.230 19.223 3.984 0.070
N6 #25 O5 #18 4.081 -0.060 0.030 -0.090 -46.407 3.827 0.069
H1 #26 C3 #3 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H1 #26 C4 #4 3.309 -0.017 0.081 -0.097 0.000 3.599 0.028
H1 #26 C5 #5 2.646 0.563 0.974 -0.411 0.000 3.599 0.028
H1 #26 C7 #7 2.568 0.801 1.298 -0.497 0.000 3.599 0.028
H1 #26 O2 #9 2.612 0.282 0.619 -0.337 0.000 3.325 0.035
H1 #26 N2 #22 3.614 -0.028 0.033 -0.061 0.000 3.667 0.028
H2 #27 C4 #4 2.799 0.263 0.549 -0.286 0.000 3.599 0.028
H2 #27 C5 #5 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H2 #27 O1 #8 2.648 0.226 0.535 -0.309 0.000 3.325 0.035
H2 #27 O22 #11 2.194 2.497 3.584 -1.087 0.000 3.368 0.034
H2 #27 O3 #12 2.561 0.382 0.765 -0.384 0.000 3.325 0.035
H2 #27 O5 #18 2.712 0.147 0.413 -0.265 0.000 3.325 0.035
H2 #27 N2 #22 2.523 1.179 1.799 -0.620 0.000 3.667 0.028
H2 #27 N3 #23 3.611 -0.028 0.034 -0.061 0.000 3.667 0.028
H2 #27 H1 #26 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022
H3 #28 C1 #1 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H3 #28 C5 #5 2.774 0.300 0.603 -0.303 0.000 3.599 0.028
H3 #28 O2 #9 2.609 0.288 0.628 -0.340 0.000 3.325 0.035
H3 #28 O31 #13 2.196 2.475 3.556 -1.081 0.000 3.368 0.034
H3 #28 O4 #15 2.524 0.466 0.887 -0.420 0.000 3.325 0.035
H3 #28 O5 #18 3.291 -0.035 0.040 -0.075 0.000 3.325 0.035
H3 #28 N3 #23 2.508 1.250 1.892 -0.642 0.000 3.667 0.028
H3 #28 N4 #24 3.873 -0.025 0.014 -0.039 0.000 3.667 0.028
H3 #28 H1 #26 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022
H3 #28 H2 #27 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H4 #29 C1 #1 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028
H4 #29 C2 #2 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H4 #29 C6 #6 2.820 0.234 0.507 -0.273 0.000 3.599 0.028
H4 #29 O3 #12 2.528 0.458 0.875 -0.417 0.000 3.325 0.035
H4 #29 O41 #16 2.200 2.436 3.505 -1.069 0.000 3.368 0.034
H4 #29 O42 #17 3.700 -0.027 0.010 -0.037 0.000 3.368 0.034
H4 #29 O5 #18 2.686 0.176 0.458 -0.282 0.000 3.325 0.035
H4 #29 N3 #23 3.913 -0.024 0.012 -0.036 0.000 3.667 0.028
H4 #29 N4 #24 2.508 1.254 1.897 -0.643 0.000 3.667 0.028
H4 #29 H2 #27 2.589 0.012 0.118 -0.106 0.000 2.970 0.022
H4 #29 H3 #28 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022
H5 #30 C1 #1 2.610 0.664 1.112 -0.448 0.000 3.599 0.028
H5 #30 C2 #2 3.272 -0.012 0.092 -0.104 0.000 3.599 0.028
H5 #30 C3 #3 2.775 0.299 0.602 -0.303 0.000 3.599 0.028
H5 #30 O4 #15 2.663 0.205 0.504 -0.298 0.000 3.325 0.035
H5 #30 O6 #19 2.552 0.402 0.794 -0.393 0.000 3.325 0.035
H5 #30 N4 #24 3.819 -0.026 0.016 -0.042 0.000 3.667 0.028
H5 #30 N6 #25 3.910 -0.024 0.012 -0.036 0.000 3.667 0.028
H5 #30 H1 #26 2.388 0.117 0.295 -0.178 0.000 2.970 0.022
H5 #30 H3 #28 2.588 0.012 0.118 -0.106 0.000 2.970 0.022
H5 #30 H4 #29 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022
H61 #31 C4 #4 2.784 0.285 0.581 -0.297 0.000 3.599 0.028
H61 #31 O4 #15 2.710 0.149 0.415 -0.266 0.000 3.325 0.035
H61 #31 O41 #16 2.829 0.075 0.289 -0.214 0.000 3.368 0.034
H61 #31 O42 #17 3.636 -0.029 0.013 -0.042 0.000 3.368 0.034
H61 #31 O5 #18 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035
H61 #31 O62 #21 2.511 0.579 1.040 -0.461 0.000 3.368 0.034
H61 #31 N4 #24 2.856 0.254 0.534 -0.280 0.000 3.667 0.028
H61 #31 N6 #25 2.647 0.694 1.151 -0.456 0.000 3.667 0.028
H61 #31 H4 #29 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
H61 #31 H5 #30 2.523 0.034 0.159 -0.125 0.000 2.970 0.022
H62 #32 C4 #4 2.855 0.192 0.445 -0.252 0.000 3.599 0.028
H62 #32 O4 #15 3.523 -0.032 0.017 -0.048 0.000 3.325 0.035
H62 #32 O41 #16 3.052 -0.013 0.118 -0.131 0.000 3.368 0.034
H62 #32 O5 #18 2.592 0.319 0.674 -0.355 0.000 3.325 0.035
H62 #32 O62 #21 2.480 0.678 1.177 -0.499 0.000 3.368 0.034
H62 #32 N4 #24 3.638 -0.028 0.031 -0.058 0.000 3.667 0.028
H62 #32 N6 #25 2.617 0.791 1.281 -0.490 0.000 3.667 0.028
H62 #32 H4 #29 2.673 -0.006 0.080 -0.086 0.000 2.970 0.022
H62 #32 H5 #30 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022
H71 #33 C1 #1 3.299 -0.015 0.084 -0.099 0.000 3.599 0.028
H72 #34 C1 #1 2.634 0.596 1.019 -0.423 0.000 3.599 0.028
H72 #34 O5 #18 3.267 -0.035 0.044 -0.079 0.000 3.325 0.035
H72 #34 H1 #26 2.350 0.154 0.351 -0.197 0.000 2.970 0.022
H73 #35 C1 #1 2.672 0.497 0.883 -0.385 0.000 3.599 0.028
H73 #35 C5 #5 3.836 -0.025 0.012 -0.037 0.000 3.599 0.028
H73 #35 O5 #18 2.565 0.373 0.753 -0.380 0.000 3.325 0.035
H73 #35 H1 #26 2.974 -0.022 0.021 -0.043 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
ALPHA-KETOGLUTARIC ACID THIOSEMICARBAZONE 981051407
New Structure Name/Conformational Index: CILDOQ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C O1 #2 OC=O O2 #3 O=CO O3 #4 OC=O
O4 #5 O=CO N1 #6 NC=S N2 #7 N=C N3 #8 NC=S
C1 #9 C=SN C2 #10 C=N C3 #11 COO C4 #12 CR
C5 #13 CR C6 #14 COO H1 #15 HNCS H2 #16 HNCS
H3 #17 HNCS H4 #18 HOCO H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 O1 #2 6 O2 #3 7 O3 #4 6
O4 #5 7 N1 #6 10 N2 #7 9 N3 #8 10
C1 #9 3 C2 #10 3 C3 #11 3 C4 #12 1
C5 #13 1 C6 #14 3 H1 #15 28 H2 #16 28
H3 #17 28 H4 #18 24 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 O1 #2 -0.650 O2 #3 -0.570 O3 #4 -0.650
O4 #5 -0.570 N1 #6 -0.368 N2 #7 -0.512 N3 #8 -0.800
C1 #9 0.500 C2 #10 0.389 C3 #11 0.720 C4 #12 0.061
C5 #13 0.061 C6 #14 0.659 H1 #15 0.370 H2 #16 0.370
H3 #17 0.370 H4 #18 0.500 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -33.26986
Bond Stretching 1.30087
Angle Bending 9.58904
Out-of-Plane Bending -0.67982
Stretch-Bend 0.48375
Bond Torsion
Rotatable Bonds 5.87525
Ring Bonds 0.00000
Total Torsion 5.87525
Nonbonded
vdW Repulsion 30.83311
vdW Attraction -18.15439
Net vdW 12.67872
Electrostatic -62.51767
RMS gradient = 4.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #9 16 3 0 1.658 1.665 -0.007 0.019 4.735
O1 #2 C3 #11 6 3 0 1.344 1.355 -0.011 0.055 5.801
O1 #2 H4 #18 6 24 0 0.985 0.981 0.004 0.007 7.403
O2 #3 C3 #11 7 3 0 1.214 1.222 -0.008 0.068 12.950
O3 #4 C6 #14 6 3 0 1.345 1.355 -0.010 0.040 5.801
O3 #4 H9 #23 6 24 0 0.981 0.981 0.000 0.000 7.403
O4 #5 C6 #14 7 3 0 1.219 1.222 -0.003 0.011 12.950
N1 #6 N2 #7 10 9 0 1.365 1.347 0.018 0.104 4.480
N1 #6 C1 #9 10 3 0 1.367 1.369 -0.002 0.002 5.829
N1 #6 H1 #15 10 28 0 1.016 1.015 0.001 0.000 6.663
N2 #7 C2 #10 9 3 0 1.305 1.290 0.015 0.167 10.077
N3 #8 C1 #9 10 3 0 1.354 1.369 -0.015 0.102 5.829
N3 #8 H2 #16 10 28 0 1.010 1.015 -0.005 0.011 6.663
N3 #8 H3 #17 10 28 0 1.012 1.015 -0.003 0.006 6.663
C2 #10 C3 #11 3 3 1 1.532 1.489 0.043 0.534 4.418
C2 #10 C4 #12 3 1 0 1.507 1.492 0.015 0.067 4.190
C4 #12 C5 #13 1 1 0 1.523 1.508 0.015 0.070 4.258
C4 #12 H5 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #12 H6 #20 1 5 0 1.097 1.093 0.004 0.004 4.766
C5 #13 C6 #14 1 3 0 1.502 1.492 0.010 0.028 4.190
C5 #13 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #13 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.3009
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 O1 #2 H4 3 6 24 0 108.987 111.948 -2.961 0.114 0.583
C6 O3 #4 H9 3 6 24 0 104.688 111.948 -7.260 0.708 0.583
N2 N1 #6 C1 9 10 3 0 121.646 116.443 5.203 0.671 1.174
N2 N1 #6 H1 9 10 28 0 121.941 114.501 7.440 0.864 0.751
C1 N1 #6 H1 3 10 28 0 116.358 120.277 -3.919 0.199 0.575
N1 N2 #7 C2 10 9 3 0 118.397 109.548 8.849 2.199 1.365
C1 N3 #8 H2 3 10 28 0 117.066 120.277 -3.211 0.133 0.575
C1 N3 #8 H3 3 10 28 0 118.762 120.277 -1.515 0.029 0.575
H2 N3 #8 H3 28 10 28 0 118.426 115.630 2.796 0.073 0.435
S1 C1 #9 N1 16 3 10 0 121.883 123.150 -1.267 0.036 1.005
S1 C1 #9 N3 16 3 10 0 121.812 123.150 -1.338 0.040 1.005
N1 C1 #9 N3 10 3 10 0 116.302 114.923 1.379 0.067 1.612
N2 C2 #10 C3 9 3 3 1 115.714 115.704 0.010 0.000 1.050
N2 C2 #10 C4 9 3 1 0 127.937 119.788 8.149 1.343 0.978
C3 C2 #10 C4 3 3 1 1 116.328 114.612 1.716 0.077 1.214
O1 C3 #11 O2 6 3 7 0 126.063 124.425 1.638 0.067 1.155
O1 C3 #11 C2 6 3 3 1 111.030 103.030 8.000 1.239 0.935
O2 C3 #11 C2 7 3 3 1 122.907 117.024 5.883 0.669 0.919
C2 C4 #12 C5 3 1 1 0 110.016 107.517 2.499 0.104 0.777
C2 C4 #12 H5 3 1 5 0 109.977 108.385 1.592 0.036 0.650
C2 C4 #12 H6 3 1 5 0 109.428 108.385 1.043 0.015 0.650
C5 C4 #12 H5 1 1 5 0 111.571 110.549 1.022 0.014 0.636
C5 C4 #12 H6 1 1 5 0 110.239 110.549 -0.310 0.001 0.636
H5 C4 #12 H6 5 1 5 0 105.508 108.836 -3.328 0.128 0.516
C4 C5 #13 C6 1 1 3 0 111.036 107.517 3.519 0.206 0.777
C4 C5 #13 H7 1 1 5 0 110.629 110.549 0.080 0.000 0.636
C4 C5 #13 H8 1 1 5 0 109.797 110.549 -0.752 0.008 0.636
C6 C5 #13 H7 3 1 5 0 108.135 108.385 -0.250 0.001 0.650
C6 C5 #13 H8 3 1 5 0 108.749 108.385 0.364 0.002 0.650
H7 C5 #13 H8 5 1 5 0 108.425 108.836 -0.411 0.002 0.516
O3 C6 #14 O4 6 3 7 0 121.041 124.425 -3.384 0.297 1.155
O3 C6 #14 C5 6 3 1 0 112.042 109.716 2.326 0.122 1.043
O4 C6 #14 C5 7 3 1 0 126.902 124.410 2.492 0.125 0.938
TOTAL ANGLE STRAIN ENERGY = 9.5890
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 O1 #2 H4 3 6 24 0 108.987 -2.961 -0.011 0.018 0.215
H4 O1 #2 C3 24 6 3 0 108.987 -2.961 0.004 -0.002 0.064
C6 O3 #4 H9 3 6 24 0 104.688 -7.260 -0.010 0.038 0.215
H9 O3 #4 C6 24 6 3 0 104.688 -7.260 0.000 0.000 0.064
N2 N1 #6 C1 9 10 3 0 121.646 5.203 0.018 0.072 0.300
C1 N1 #6 N2 3 10 9 0 121.646 5.203 -0.002 -0.009 0.300
N2 N1 #6 H1 9 10 28 0 121.941 7.440 0.018 0.103 0.300
H1 N1 #6 N2 28 10 9 0 121.941 7.440 0.001 0.001 0.100
C1 N1 #6 H1 3 10 28 0 116.358 -3.919 -0.002 0.003 0.137
H1 N1 #6 C1 28 10 3 0 116.358 -3.919 0.001 0.000 0.066
N1 N2 #7 C2 10 9 3 0 118.397 8.849 0.018 0.122 0.300
C2 N2 #7 N1 3 9 10 0 118.397 8.849 0.015 0.103 0.300
C1 N3 #8 H2 3 10 28 0 117.066 -3.211 -0.015 0.017 0.137
H2 N3 #8 C1 28 10 3 0 117.066 -3.211 -0.005 0.003 0.066
C1 N3 #8 H3 3 10 28 0 118.762 -1.515 -0.015 0.008 0.137
H3 N3 #8 C1 28 10 3 0 118.762 -1.515 -0.003 0.001 0.066
H2 N3 #8 H3 28 10 28 0 118.426 2.796 -0.005 -0.003 0.081
H3 N3 #8 H2 28 10 28 0 118.426 2.796 -0.003 -0.002 0.081
S1 C1 #9 N1 16 3 10 0 121.883 -1.267 -0.007 0.012 0.500
N1 C1 #9 S1 10 3 16 0 121.883 -1.267 -0.002 0.002 0.300
S1 C1 #9 N3 16 3 10 0 121.812 -1.338 -0.007 0.012 0.500
N3 C1 #9 S1 10 3 16 0 121.812 -1.338 -0.015 0.016 0.300
N1 C1 #9 N3 10 3 10 0 116.302 1.379 -0.002 -0.008 1.050
N3 C1 #9 N1 10 3 10 0 116.302 1.379 -0.015 -0.056 1.050
N2 C2 #10 C3 9 3 3 1 115.714 0.010 0.015 0.000 0.300
C3 C2 #10 N2 3 3 9 1 115.714 0.010 0.043 0.000 0.300
N2 C2 #10 C4 9 3 1 0 127.937 8.149 0.015 0.095 0.300
C4 C2 #10 N2 1 3 9 0 127.937 8.149 0.015 0.093 0.300
C3 C2 #10 C4 3 3 1 2 116.328 1.716 0.043 0.027 0.145
C4 C2 #10 C3 1 3 3 2 116.328 1.716 0.015 0.020 0.303
O1 C3 #11 O2 6 3 7 0 126.063 1.638 -0.011 -0.023 0.494
O2 C3 #11 O1 7 3 6 0 126.063 1.638 -0.008 -0.020 0.578
O1 C3 #11 C2 6 3 3 1 111.030 8.000 -0.011 -0.152 0.668
C2 C3 #11 O1 3 3 6 1 111.030 8.000 0.043 0.057 0.066
O2 C3 #11 C2 7 3 3 1 122.907 5.883 -0.008 -0.108 0.866
C2 C3 #11 O2 3 3 7 1 122.907 5.883 0.043 -0.059 -0.093
C2 C4 #12 C5 3 1 1 0 110.016 2.499 0.015 0.009 0.092
C5 C4 #12 C2 1 1 3 0 110.016 2.499 0.015 0.020 0.211
C2 C4 #12 H5 3 1 5 0 109.977 1.592 0.015 0.009 0.157
H5 C4 #12 C2 5 1 3 0 109.977 1.592 0.001 0.001 0.115
C2 C4 #12 H6 3 1 5 0 109.428 1.043 0.015 0.006 0.157
H6 C4 #12 C2 5 1 3 0 109.428 1.043 0.004 0.001 0.115
C5 C4 #12 H5 1 1 5 0 111.571 1.022 0.015 0.009 0.227
H5 C4 #12 C5 5 1 1 0 111.571 1.022 0.001 0.000 0.070
C5 C4 #12 H6 1 1 5 0 110.239 -0.310 0.015 -0.003 0.227
H6 C4 #12 C5 5 1 1 0 110.239 -0.310 0.004 0.000 0.070
H5 C4 #12 H6 5 1 5 0 105.508 -3.328 0.001 -0.001 0.115
H6 C4 #12 H5 5 1 5 0 105.508 -3.328 0.004 -0.003 0.115
C4 C5 #13 C6 1 1 3 0 111.036 3.519 0.015 0.029 0.211
C6 C5 #13 C4 3 1 1 0 111.036 3.519 0.010 0.008 0.092
C4 C5 #13 H7 1 1 5 0 110.629 0.080 0.015 0.001 0.227
H7 C5 #13 C4 5 1 1 0 110.629 0.080 0.003 0.000 0.070
C4 C5 #13 H8 1 1 5 0 109.797 -0.752 0.015 -0.007 0.227
H8 C5 #13 C4 5 1 1 0 109.797 -0.752 0.003 0.000 0.070
C6 C5 #13 H7 3 1 5 0 108.135 -0.250 0.010 -0.001 0.157
H7 C5 #13 C6 5 1 3 0 108.135 -0.250 0.003 0.000 0.115
C6 C5 #13 H8 3 1 5 0 108.749 0.364 0.010 0.001 0.157
H8 C5 #13 C6 5 1 3 0 108.749 0.364 0.003 0.000 0.115
H7 C5 #13 H8 5 1 5 0 108.425 -0.411 0.003 0.000 0.115
H8 C5 #13 H7 5 1 5 0 108.425 -0.411 0.003 0.000 0.115
O3 C6 #14 O4 6 3 7 0 121.041 -3.384 -0.010 0.041 0.494
O4 C6 #14 O3 7 3 6 0 121.041 -3.384 -0.003 0.017 0.578
O3 C6 #14 C5 6 3 1 0 112.042 2.326 -0.010 -0.041 0.732
C5 C6 #14 O3 1 3 6 0 112.042 2.326 0.010 0.019 0.338
O4 C6 #14 C5 7 3 1 0 126.902 2.492 -0.003 -0.019 0.856
C5 C6 #14 O4 1 3 7 0 126.902 2.492 0.010 0.009 0.154
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4838
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #15 9 10 3 28 -2.389 -0.003 -0.020
N2 N1 H1 C1 #9 9 10 28 3 2.397 -0.003 -0.020
C1 N1 H1 N2 #7 3 10 28 9 -2.270 -0.002 -0.020
C1 N3 H2 H3 #17 3 10 28 28 23.532 -0.231 -0.019
C1 N3 H3 H2 #16 3 10 28 28 -23.927 -0.238 -0.019
H2 N3 H3 C1 #9 28 10 28 3 23.846 -0.237 -0.019
S1 C1 N1 N3 #8 16 3 10 10 -0.459 0.001 0.130
S1 C1 N3 N1 #6 16 3 10 10 0.458 0.001 0.130
N1 C1 N3 S1 #1 10 3 10 16 -0.434 0.001 0.130
N2 C2 C3 C4 #12 9 3 3 1 -1.353 0.005 0.130
N2 C2 C4 C3 #11 9 3 1 3 1.546 0.007 0.130
C3 C2 C4 N2 #7 3 3 1 9 -1.360 0.005 0.130
O1 C3 O2 C2 #10 6 3 7 3 0.098 0.000 0.127
O1 C3 C2 O2 #3 6 3 3 7 -0.085 0.000 0.127
O2 C3 C2 O1 #2 7 3 3 6 0.095 0.000 0.127
O3 C6 O4 C5 #13 6 3 7 1 -1.242 0.005 0.141
O3 C6 C5 O4 #5 6 3 1 7 1.148 0.004 0.141
O4 C6 C5 O3 #4 7 3 1 6 -1.331 0.005 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6798
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #9 N1 #6 N2 16 3 10 9 0 177.620 0.010 0.000 6.000 0.000
S1 C1 #9 N1 #6 H1 16 3 10 28 0 0.287 0.000 0.000 6.000 0.000
S1 C1 #9 N3 #8 H2 16 3 10 28 0 162.288 0.555 0.000 6.000 0.000
S1 C1 #9 N3 #8 H3 16 3 10 28 0 9.382 0.159 0.000 6.000 0.000
O1 C3 #11 C2 #10 N2 6 3 3 9 1 -14.905 0.040 0.000 0.600 0.000
O1 C3 #11 C2 #10 C4 6 3 3 1 1 166.605 0.008 -0.081 -0.125 0.132
O2 C3 #11 O1 #2 H4 7 3 6 24 0 -178.107 0.007 1.662 6.152 -0.058
O2 C3 #11 C2 #10 N2 7 3 3 9 1 165.196 0.039 0.000 0.600 0.000
O2 C3 #11 C2 #10 C4 7 3 3 1 1 -13.294 1.109 1.053 1.327 0.000
O3 C6 #14 C5 #13 C4 6 3 1 1 0 171.090 0.002 -0.117 -0.333 0.202
O3 C6 #14 C5 #13 H7 6 3 1 5 0 -67.365 -0.519 0.000 -0.624 0.330
O3 C6 #14 C5 #13 H8 6 3 1 5 0 50.176 -0.347 0.000 -0.624 0.330
O4 C6 #14 O3 #4 H9 7 3 6 24 0 1.176 1.606 1.662 6.152 -0.058
O4 C6 #14 C5 #13 C4 7 3 1 1 0 -10.346 1.125 0.825 0.139 0.325
O4 C6 #14 C5 #13 H7 7 3 1 5 0 111.199 -0.721 0.659 -1.407 0.308
O4 C6 #14 C5 #13 H8 7 3 1 5 0 -131.259 -0.401 0.659 -1.407 0.308
N1 N2 #7 C2 #10 C3 10 9 3 3 0 179.758 0.000 0.000 16.000 0.000
N1 N2 #7 C2 #10 C4 10 9 3 1 0 -1.958 0.019 0.000 16.000 0.000
N1 C1 #9 N3 #8 H2 10 3 10 28 0 -18.223 1.361 0.000 3.495 1.291
N1 C1 #9 N3 #8 H3 10 3 10 28 0 -171.129 0.152 0.000 3.495 1.291
N2 N1 #6 C1 #9 N3 9 10 3 10 0 -1.868 0.006 0.000 6.000 0.000
N2 C2 #10 C4 #12 C5 9 3 1 1 0 -86.605 0.522 0.000 0.400 0.300
N2 C2 #10 C4 #12 H5 9 3 1 5 0 36.676 0.241 0.000 0.400 0.300
N2 C2 #10 C4 #12 H6 9 3 1 5 0 152.136 0.221 0.000 0.400 0.300
N3 C1 #9 N1 #6 H1 10 3 10 28 0 -179.202 0.001 0.000 3.495 1.291
C1 N1 #6 N2 #7 C2 3 10 9 3 0 177.654 0.010 0.000 6.000 0.000
C2 N2 #7 N1 #6 H1 3 9 10 28 0 -5.162 0.049 0.000 6.000 0.000
C2 C3 #11 O1 #2 H4 3 3 6 24 2 1.998 1.761 1.663 4.073 0.094
C2 C4 #12 C5 #13 C6 3 1 1 3 0 174.614 -0.022 0.443 0.000 -1.140
C2 C4 #12 C5 #13 H7 3 1 1 5 0 54.540 -0.164 -0.256 0.058 0.000
C2 C4 #12 C5 #13 H8 3 1 1 5 0 -65.092 -0.134 -0.256 0.058 0.000
C3 C2 #10 C4 #12 C5 3 3 1 1 2 91.670 0.690 0.000 0.500 0.350
C3 C2 #10 C4 #12 H5 3 3 1 5 2 -145.049 0.280 0.000 0.000 0.446
C3 C2 #10 C4 #12 H6 3 3 1 5 2 -29.589 0.228 0.000 0.000 0.446
C5 C6 #14 O3 #4 H9 1 3 6 24 0 179.836 0.000 -1.166 5.078 -0.545
C6 C5 #13 C4 #12 H5 3 1 1 5 0 52.270 -0.170 -0.256 0.058 0.000
C6 C5 #13 C4 #12 H6 3 1 1 5 0 -64.614 -0.136 -0.256 0.058 0.000
H5 C4 #12 C5 #13 H7 5 1 1 5 0 -67.803 -0.980 0.284 -1.386 0.314
H5 C4 #12 C5 #13 H8 5 1 1 5 0 172.565 -0.010 0.284 -1.386 0.314
H6 C4 #12 C5 #13 H7 5 1 1 5 0 175.312 -0.004 0.284 -1.386 0.314
H6 C4 #12 C5 #13 H8 5 1 1 5 0 55.680 -0.719 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.8752
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-43.964 12.679 30.833 -18.154 -62.518 5.875
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #6 O1 #2 3.957 -0.064 0.035 -0.099 19.823 3.742 0.071
N2 #7 S1 #1 3.919 -0.040 0.395 -0.435 12.210 4.330 0.114
N2 #7 O1 #2 2.601 2.329 3.702 -1.373 31.270 3.682 0.073
N2 #7 O2 #3 3.513 -0.067 0.118 -0.186 20.399 3.655 0.072
N3 #8 N2 #7 2.684 2.595 4.051 -1.456 37.316 3.841 0.072
C2 #10 S1 #1 4.939 -0.085 0.026 -0.110 -9.839 4.387 0.120
C2 #10 O4 #5 4.304 -0.044 0.012 -0.056 -16.912 3.776 0.066
C2 #10 N3 #8 3.987 -0.069 0.059 -0.128 -25.596 3.938 0.070
C2 #10 C1 #9 3.557 -0.006 0.278 -0.284 13.431 3.984 0.068
C3 #11 N1 #6 3.677 -0.053 0.165 -0.218 -17.704 3.938 0.070
C4 #12 S1 #1 5.273 -0.059 0.010 -0.069 -1.446 4.372 0.118
C4 #12 O1 #2 3.727 -0.068 0.079 -0.147 -2.615 3.771 0.068
C4 #12 O2 #3 2.891 0.699 1.413 -0.714 -2.944 3.747 0.067
C4 #12 O3 #4 3.688 -0.067 0.090 -0.157 -2.642 3.771 0.068
C4 #12 O4 #5 2.824 0.971 1.802 -0.831 -3.013 3.747 0.067
C4 #12 N1 #6 2.882 1.379 2.392 -1.013 -1.907 3.914 0.070
C4 #12 C1 #9 4.246 -0.058 0.028 -0.086 2.358 3.961 0.068
C5 #13 O2 #3 3.445 -0.039 0.191 -0.230 -3.303 3.747 0.067
C5 #13 N1 #6 3.492 -0.005 0.289 -0.294 -2.105 3.914 0.070
C5 #13 N2 #7 3.309 0.087 0.469 -0.382 -2.316 3.867 0.069
C5 #13 C3 #11 3.374 0.100 0.485 -0.385 3.195 3.961 0.068
C6 #14 N1 #6 4.556 -0.043 0.010 -0.053 -17.484 3.938 0.070
C6 #14 C2 #10 3.817 -0.063 0.117 -0.179 16.511 3.984 0.068
H1 #15 S1 #1 2.739 -0.023 0.060 -0.083 -12.556 2.912 0.028
H1 #15 C2 #10 2.541 0.353 0.708 -0.355 13.833 3.299 0.033
H1 #15 C4 #12 2.547 0.311 0.650 -0.338 2.886 3.276 0.033
H1 #15 C5 #13 3.101 -0.028 0.066 -0.095 2.379 3.276 0.033
H2 #16 N1 #6 2.463 -0.015 0.035 -0.049 -13.493 2.602 0.017
H2 #16 N2 #7 2.304 -0.004 0.066 -0.070 -26.723 2.561 0.018
H2 #16 C2 #10 3.553 -0.028 0.012 -0.040 13.264 3.299 0.033
H3 #17 S1 #1 2.770 -0.025 0.052 -0.077 -12.418 2.912 0.028
H4 #18 N2 #7 1.993 0.163 0.343 -0.179 -41.605 2.561 0.018
H4 #18 C2 #10 2.270 1.392 2.124 -0.732 20.884 3.299 0.033
H5 #19 O4 #5 2.649 0.182 0.472 -0.290 0.000 3.280 0.036
H5 #19 N1 #6 2.647 0.523 0.930 -0.407 0.000 3.563 0.030
H5 #19 N2 #7 2.761 0.223 0.507 -0.285 0.000 3.489 0.031
H5 #19 C3 #11 3.437 -0.023 0.055 -0.079 0.000 3.633 0.027
H5 #19 C6 #14 2.707 0.465 0.834 -0.368 0.000 3.633 0.027
H5 #19 H1 #15 2.017 0.523 0.868 -0.346 0.000 2.792 0.021
H6 #20 O2 #3 2.577 0.290 0.636 -0.346 0.000 3.280 0.036
H6 #20 O4 #5 2.906 0.003 0.163 -0.159 0.000 3.280 0.036
H6 #20 N1 #6 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H6 #20 N2 #7 3.341 -0.029 0.054 -0.083 0.000 3.489 0.031
H6 #20 C3 #11 2.645 0.622 1.050 -0.428 0.000 3.633 0.027
H6 #20 C6 #14 2.784 0.320 0.628 -0.308 0.000 3.633 0.027
H7 #21 O3 #4 2.674 0.191 0.481 -0.290 0.000 3.325 0.035
H7 #21 O4 #5 3.065 -0.028 0.085 -0.113 0.000 3.280 0.036
H7 #21 N1 #6 3.025 0.048 0.220 -0.172 0.000 3.563 0.030
H7 #21 N2 #7 3.093 0.002 0.139 -0.137 0.000 3.489 0.031
H7 #21 C2 #10 2.693 0.497 0.878 -0.381 0.000 3.633 0.027
H7 #21 C3 #11 3.772 -0.026 0.017 -0.043 0.000 3.633 0.027
H7 #21 H1 #15 2.700 -0.020 0.032 -0.053 0.000 2.792 0.021
H7 #21 H5 #19 2.577 0.015 0.124 -0.109 0.000 2.970 0.022
H7 #21 H6 #20 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #22 O2 #3 2.939 -0.006 0.142 -0.148 0.000 3.280 0.036
H8 #22 O3 #4 2.557 0.390 0.777 -0.387 0.000 3.325 0.035
H8 #22 O4 #5 3.169 -0.035 0.056 -0.091 0.000 3.280 0.036
H8 #22 N2 #7 3.721 -0.027 0.014 -0.041 0.000 3.489 0.031
H8 #22 C2 #10 2.766 0.350 0.672 -0.321 0.000 3.633 0.027
H8 #22 C3 #11 3.155 0.019 0.156 -0.137 0.000 3.633 0.027
H8 #22 H5 #19 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #22 H6 #20 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
H9 #23 O4 #5 2.224 -0.009 0.061 -0.070 -31.208 2.443 0.019
H9 #23 C5 #13 3.183 -0.032 0.048 -0.080 2.349 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2,3-TRIAZINE (AT 100 DEG.K) 981051407
New Structure Name/Conformational Index: CILWUP11
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYD N2 #2 NPYD N3 #3 NPYD C2 #4 CB
C3 #5 CB C1 #6 CB H1 #7 HC H2 #8 HC
H3 #9 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 38 N2 #2 38 N3 #3 38 C2 #4 37
C3 #5 37 C1 #6 37 H1 #7 5 H2 #8 5
H3 #9 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C2 #4 0.000
C3 #5 0.000 C1 #6 0.000 H1 #7 0.000 H2 #8 0.000
H3 #9 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.310 N2 #2 0.000 N3 #3 -0.310 C2 #4 -0.150
C3 #5 0.160 C1 #6 0.160 H1 #7 0.150 H2 #8 0.150
H3 #9 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 0.68501
Bond Stretching 2.82724
Angle Bending 3.94057
Out-of-Plane Bending 0.00000
Stretch-Bend -2.42835
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 16.85993
vdW Attraction -6.11261
Net vdW 10.74732
Electrostatic -14.40178
RMS gradient = 2.81E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 38 38 0 1.310 1.246 0.064 1.306 5.002
N1 #1 C3 #5 38 37 0 1.346 1.333 0.013 0.066 5.737
N2 #2 N3 #3 38 38 0 1.310 1.246 0.064 1.309 5.002
N3 #3 C1 #6 38 37 0 1.346 1.333 0.013 0.066 5.737
C2 #4 C3 #5 37 37 0 1.365 1.374 -0.009 0.034 5.573
C2 #4 C1 #6 37 37 0 1.365 1.374 -0.009 0.035 5.573
C2 #4 H2 #8 37 5 0 1.079 1.084 -0.005 0.009 5.306
C3 #5 H3 #9 37 5 0 1.084 1.084 0.000 0.000 5.306
C1 #6 H1 #7 37 5 0 1.084 1.084 0.000 0.000 5.306
TOTAL BOND STRAIN ENERGY = 2.8272
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C3 38 38 37 0 118.993 112.016 6.977 1.309 1.289
N1 N2 #2 N3 38 38 38 0 121.990 118.516 3.474 0.347 1.343
N2 N3 #3 C1 38 38 37 0 118.991 112.016 6.975 1.308 1.289
C3 C2 #4 C1 37 37 37 0 114.150 119.977 -5.827 0.518 0.669
C3 C2 #4 H2 37 37 5 0 122.925 120.571 2.354 0.067 0.563
C1 C2 #4 H2 37 37 5 0 122.925 120.571 2.354 0.067 0.563
N1 C3 #5 C2 38 37 37 0 122.937 126.139 -3.202 0.137 0.596
N1 C3 #5 H3 38 37 5 0 115.141 115.588 -0.447 0.003 0.693
C2 C3 #5 H3 37 37 5 0 121.922 120.571 1.351 0.022 0.563
N3 C1 #6 C2 38 37 37 0 122.939 126.139 -3.200 0.137 0.596
N3 C1 #6 H1 38 37 5 0 115.139 115.588 -0.449 0.003 0.693
C2 C1 #6 H1 37 37 5 0 121.923 120.571 1.352 0.022 0.563
TOTAL ANGLE STRAIN ENERGY = 3.9406
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C3 38 38 37 0 118.993 6.977 0.064 -1.271 -1.130
C3 N1 #1 N2 37 38 38 0 118.993 6.977 0.013 -0.037 -0.164
N1 N2 #2 N3 38 38 38 0 121.990 3.474 0.064 0.168 0.300
N3 N2 #2 N1 38 38 38 0 121.990 3.474 0.064 0.168 0.300
N2 N3 #3 C1 38 38 37 0 118.991 6.975 0.064 -1.272 -1.130
C1 N3 #3 N2 37 38 38 0 118.991 6.975 0.013 -0.037 -0.164
C3 C2 #4 C1 37 37 37 0 114.150 -5.827 -0.009 -0.055 -0.411
C1 C2 #4 C3 37 37 37 0 114.150 -5.827 -0.009 -0.056 -0.411
C3 C2 #4 H2 37 37 5 0 122.925 2.354 -0.009 -0.014 0.250
H2 C2 #4 C3 5 37 37 0 122.925 2.354 -0.005 -0.008 0.279
C1 C2 #4 H2 37 37 5 0 122.925 2.354 -0.009 -0.014 0.250
H2 C2 #4 C1 5 37 37 0 122.925 2.354 -0.005 -0.008 0.279
N1 C3 #5 C2 38 37 37 0 122.937 -3.202 0.013 0.048 -0.466
C2 C3 #5 N1 37 37 38 0 122.937 -3.202 -0.009 -0.031 -0.424
N1 C3 #5 H3 38 37 5 0 115.141 -0.447 0.013 -0.006 0.389
H3 C3 #5 N1 5 37 38 0 115.141 -0.447 0.000 0.000 0.267
C2 C3 #5 H3 37 37 5 0 121.922 1.351 -0.009 -0.008 0.250
H3 C3 #5 C2 5 37 37 0 121.922 1.351 0.000 0.000 0.279
N3 C1 #6 C2 38 37 37 0 122.939 -3.200 0.013 0.048 -0.466
C2 C1 #6 N3 37 37 38 0 122.939 -3.200 -0.009 -0.031 -0.424
N3 C1 #6 H1 38 37 5 0 115.139 -0.449 0.013 -0.006 0.389
H1 C1 #6 N3 5 37 38 0 115.139 -0.449 0.000 0.000 0.267
C2 C1 #6 H1 37 37 5 0 121.923 1.352 -0.009 -0.008 0.250
H1 C1 #6 C2 5 37 37 0 121.923 1.352 0.000 0.000 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.4283
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 C1 H2 #8 37 37 37 5 0.000 0.000 0.015
C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015
C1 C2 H2 C3 #5 37 37 5 37 0.000 0.000 0.015
N1 C3 C2 H3 #9 38 37 37 5 0.000 0.000 0.046
N1 C3 H3 C2 #4 38 37 5 37 0.000 0.000 0.046
C2 C3 H3 N1 #1 37 37 5 38 0.000 0.000 0.046
N3 C1 C2 H1 #7 38 37 37 5 0.000 0.000 0.046
N3 C1 H1 C2 #4 38 37 5 37 0.000 0.000 0.046
C2 C1 H1 N3 #3 37 37 5 38 0.000 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C1 38 38 38 37 0 0.007 0.000 0.000 7.000 0.000
N1 C3 #5 C2 #4 C1 38 37 37 37 0 -0.006 0.000 0.000 7.000 0.000
N1 C3 #5 C2 #4 H2 38 37 37 5 0 179.997 0.000 0.000 7.000 0.000
N2 N1 #1 C3 #5 C2 38 38 37 37 0 0.004 0.000 0.000 7.000 0.000
N2 N1 #1 C3 #5 H3 38 38 37 5 0 179.997 0.000 0.000 7.000 0.000
N2 N3 #3 C1 #6 C2 38 38 37 37 0 -0.009 0.000 0.000 7.000 0.000
N2 N3 #3 C1 #6 H1 38 38 37 5 0 -180.000 0.000 0.000 7.000 0.000
N3 N2 #2 N1 #1 C3 38 38 38 37 0 -0.004 0.000 0.000 7.000 0.000
N3 C1 #6 C2 #4 C3 38 37 37 37 0 0.008 0.000 0.000 7.000 0.000
N3 C1 #6 C2 #4 H2 38 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #6 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
H1 C1 #6 C2 #4 H2 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H2 C2 #4 C3 #5 H3 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.654 10.747 16.860 -6.113 -14.402 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 N2 #2 2.723 3.059 4.609 -1.550 0.000 3.995 0.065
C3 #5 N3 #3 2.657 3.894 5.703 -1.809 -4.563 3.995 0.065
C1 #6 N1 #1 2.657 3.894 5.703 -1.809 -4.563 3.995 0.065
H1 #7 N1 #1 3.738 -0.026 0.011 -0.038 -4.076 3.450 0.032
H1 #7 N2 #2 3.238 -0.026 0.071 -0.097 0.000 3.450 0.032
H1 #7 C3 #5 3.305 0.014 0.135 -0.121 1.782 3.793 0.025
H2 #8 N1 #1 3.368 -0.031 0.043 -0.075 -3.389 3.450 0.032
H2 #8 N3 #3 3.368 -0.031 0.043 -0.075 -3.389 3.450 0.032
H2 #8 H1 #7 2.525 0.034 0.158 -0.124 2.177 2.970 0.022
H3 #9 N2 #2 3.238 -0.026 0.071 -0.097 0.000 3.450 0.032
H3 #9 N3 #3 3.738 -0.026 0.011 -0.038 -4.076 3.450 0.032
H3 #9 C1 #6 3.305 0.014 0.135 -0.121 1.782 3.793 0.025
H3 #9 H2 #8 2.525 0.034 0.158 -0.124 2.177 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(E)-DL-1-BENZAMIDO-1-METHOXYCARBONYL-2-CHLOROCYCLOPROPANE 981051407
New Structure Name/Conformational Index: CIMRUL10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 O=CN O2 #3 O=CO O3 #4 OC=O
N1 #5 NC=O C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R
C4 #9 C=ON C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 COO
C12 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HNCO H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 7 O2 #3 7 O3 #4 6
N1 #5 10 C1 #6 22 C2 #7 22 C3 #8 22
C4 #9 3 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 3
C12 #17 1 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 28 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5
H12 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.227 O1 #2 -0.570 O2 #3 -0.570 O3 #4 -0.430
N1 #5 -0.579 C1 #6 0.149 C2 #7 0.127 C3 #8 -0.200
C4 #9 0.544 C5 #10 0.086 C6 #11 -0.150 C7 #12 -0.150
C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 C11 #16 0.720
C12 #17 0.280 H1 #18 0.100 H2 #19 0.100 H3 #20 0.100
H4 #21 0.370 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150
H8 #25 0.150 H9 #26 0.150 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.87556
Bond Stretching 3.34060
Angle Bending 4.32304
Out-of-Plane Bending -0.85294
Stretch-Bend -0.42337
Bond Torsion
Rotatable Bonds 5.58339
Ring Bonds 4.98956
Total Torsion 10.57295
Nonbonded
vdW Repulsion 54.19812
vdW Attraction -29.49764
Net vdW 24.70048
Electrostatic -1.78520
RMS gradient = 3.23E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C2 #7 12 22 0 1.742 1.750 -0.008 0.014 3.056
O1 #2 C4 #9 7 3 0 1.225 1.222 0.003 0.009 12.950
O2 #3 C11 #16 7 3 0 1.223 1.222 0.001 0.001 12.950
O3 #4 C11 #16 6 3 0 1.366 1.355 0.011 0.046 5.801
O3 #4 C12 #17 6 1 0 1.427 1.418 0.009 0.030 5.047
N1 #5 C1 #6 10 22 0 1.462 1.418 0.044 0.641 4.970
N1 #5 C4 #9 10 3 0 1.382 1.369 0.013 0.072 5.829
N1 #5 H4 #21 10 28 0 1.014 1.015 -0.001 0.000 6.663
C1 #6 C2 #7 22 22 0 1.521 1.499 0.022 0.137 3.969
C1 #6 C3 #8 22 22 0 1.524 1.499 0.025 0.172 3.969
C1 #6 C11 #16 22 3 0 1.509 1.465 0.044 0.588 4.593
C2 #7 C3 #8 22 22 0 1.490 1.499 -0.009 0.021 3.969
C2 #7 H3 #20 22 5 0 1.082 1.082 0.000 0.000 5.191
C3 #8 H1 #18 22 5 0 1.083 1.082 0.001 0.001 5.191
C3 #8 H2 #19 22 5 0 1.085 1.082 0.003 0.003 5.191
C4 #9 C5 #10 3 37 1 1.489 1.457 0.032 0.310 4.488
C5 #10 C6 #11 37 37 0 1.401 1.374 0.027 0.269 5.573
C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.286 5.573
C6 #11 C7 #12 37 37 0 1.396 1.374 0.022 0.182 5.573
C6 #11 H5 #22 37 5 0 1.089 1.084 0.005 0.008 5.306
C7 #12 C8 #13 37 37 0 1.394 1.374 0.020 0.158 5.573
C7 #12 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #13 C9 #14 37 37 0 1.395 1.374 0.021 0.170 5.573
C8 #13 H7 #24 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #14 C10 #15 37 37 0 1.397 1.374 0.023 0.204 5.573
C9 #14 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #15 H9 #26 37 5 0 1.086 1.084 0.002 0.001 5.306
C12 #17 H10 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #17 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766
C12 #17 H12 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.3406
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C11 O3 #4 C12 3 6 1 0 113.364 108.055 5.309 0.549 0.923
C1 N1 #5 C4 22 10 3 0 120.680 120.929 -0.249 0.001 0.975
C1 N1 #5 H4 22 10 28 0 115.303 119.583 -4.280 0.250 0.605
C4 N1 #5 H4 3 10 28 0 117.211 120.277 -3.066 0.121 0.575
N1 C1 #6 C2 10 22 22 0 116.843 121.411 -4.568 0.432 0.916
N1 C1 #6 C3 10 22 22 0 118.981 121.411 -2.430 0.121 0.916
N1 C1 #6 C11 10 22 3 0 114.969 117.750 -2.781 0.171 0.987
C2 C1 #6 C3 22 22 22 3 58.600 60.000 -1.400 0.007 0.171
C2 C1 #6 C11 22 22 3 0 117.835 119.252 -1.417 0.038 0.861
C3 C1 #6 C11 22 22 3 0 118.093 119.252 -1.159 0.026 0.861
CL1 C2 #7 C1 12 22 22 0 122.030 117.971 4.059 0.325 0.925
CL1 C2 #7 C3 12 22 22 0 119.844 117.971 1.873 0.070 0.925
CL1 C2 #7 H3 12 22 5 0 110.085 109.865 0.220 0.001 0.620
C1 C2 #7 C3 22 22 22 3 60.792 60.000 0.792 0.002 0.171
C1 C2 #7 H3 22 22 5 0 118.682 117.875 0.807 0.008 0.583
C3 C2 #7 H3 22 22 5 0 117.806 117.875 -0.069 0.000 0.583
C1 C3 #8 C2 22 22 22 3 60.608 60.000 0.608 0.001 0.171
C1 C3 #8 H1 22 22 5 0 117.820 117.875 -0.055 0.000 0.583
C1 C3 #8 H2 22 22 5 0 117.922 117.875 0.047 0.000 0.583
C2 C3 #8 H1 22 22 5 0 118.450 117.875 0.575 0.004 0.583
C2 C3 #8 H2 22 22 5 0 119.075 117.875 1.200 0.018 0.583
H1 C3 #8 H2 5 22 5 0 113.326 114.938 -1.612 0.014 0.242
O1 C4 #9 N1 7 3 10 0 123.554 127.152 -3.598 0.264 0.907
O1 C4 #9 C5 7 3 37 1 120.293 119.968 0.325 0.002 0.734
N1 C4 #9 C5 10 3 37 1 116.130 112.495 3.635 0.311 1.101
C4 C5 #10 C6 3 37 37 1 118.307 114.475 3.832 0.250 0.798
C4 C5 #10 C10 3 37 37 1 122.049 114.475 7.574 0.951 0.798
C6 C5 #10 C10 37 37 37 0 119.635 119.977 -0.342 0.002 0.669
C5 C6 #11 C7 37 37 37 0 120.193 119.977 0.216 0.001 0.669
C5 C6 #11 H5 37 37 5 0 120.194 120.571 -0.377 0.002 0.563
C7 C6 #11 H5 37 37 5 0 119.613 120.571 -0.958 0.011 0.563
C6 C7 #12 C8 37 37 37 0 119.978 119.977 0.001 0.000 0.669
C6 C7 #12 H6 37 37 5 0 119.907 120.571 -0.664 0.005 0.563
C8 C7 #12 H6 37 37 5 0 120.114 120.571 -0.457 0.003 0.563
C7 C8 #13 C9 37 37 37 0 120.110 119.977 0.133 0.000 0.669
C7 C8 #13 H7 37 37 5 0 119.881 120.571 -0.690 0.006 0.563
C9 C8 #13 H7 37 37 5 0 120.006 120.571 -0.565 0.004 0.563
C8 C9 #14 C10 37 37 37 0 120.127 119.977 0.150 0.000 0.669
C8 C9 #14 H8 37 37 5 0 119.786 120.571 -0.785 0.008 0.563
C10 C9 #14 H8 37 37 5 0 120.083 120.571 -0.488 0.003 0.563
C5 C10 #15 C9 37 37 37 0 119.945 119.977 -0.032 0.000 0.669
C5 C10 #15 H9 37 37 5 0 121.362 120.571 0.791 0.008 0.563
C9 C10 #15 H9 37 37 5 0 118.669 120.571 -1.902 0.045 0.563
O2 C11 #16 O3 7 3 6 0 125.710 124.425 1.285 0.041 1.155
O2 C11 #16 C1 7 3 22 0 123.466 121.851 1.615 0.062 1.093
O3 C11 #16 C1 6 3 22 0 110.820 110.826 -0.006 0.000 1.276
O3 C12 #17 H10 6 1 5 0 110.545 108.577 1.968 0.065 0.781
O3 C12 #17 H11 6 1 5 0 108.030 108.577 -0.547 0.005 0.781
O3 C12 #17 H12 6 1 5 0 110.548 108.577 1.971 0.066 0.781
H10 C12 #17 H11 5 1 5 0 108.396 108.836 -0.440 0.002 0.516
H10 C12 #17 H12 5 1 5 0 110.825 108.836 1.989 0.044 0.516
H11 C12 #17 H12 5 1 5 0 108.402 108.836 -0.434 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 4.3230
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C11 O3 #4 C12 3 6 1 0 113.364 5.309 0.011 0.035 0.252
C12 O3 #4 C11 1 6 3 0 113.364 5.309 0.009 -0.019 -0.153
C1 N1 #5 C4 22 10 3 0 120.680 -0.249 0.044 -0.008 0.300
C4 N1 #5 C1 3 10 22 0 120.680 -0.249 0.013 -0.002 0.300
C1 N1 #5 H4 22 10 28 0 115.303 -4.280 0.044 -0.143 0.300
H4 N1 #5 C1 28 10 22 0 115.303 -4.280 -0.001 0.001 0.100
C4 N1 #5 H4 3 10 28 0 117.211 -3.066 0.013 -0.014 0.137
H4 N1 #5 C4 28 10 3 0 117.211 -3.066 -0.001 0.000 0.066
N1 C1 #6 C2 10 22 22 0 116.843 -4.568 0.044 -0.152 0.300
C2 C1 #6 N1 22 22 10 0 116.843 -4.568 0.022 -0.077 0.300
N1 C1 #6 C3 10 22 22 0 118.981 -2.430 0.044 -0.081 0.300
C3 C1 #6 N1 22 22 10 0 118.981 -2.430 0.025 -0.046 0.300
N1 C1 #6 C11 10 22 3 0 114.969 -2.781 0.044 -0.093 0.300
C11 C1 #6 N1 3 22 10 0 114.969 -2.781 0.044 -0.092 0.300
C2 C1 #6 C11 22 22 3 0 117.835 -1.417 0.022 -0.024 0.300
C11 C1 #6 C2 3 22 22 0 117.835 -1.417 0.044 -0.047 0.300
C3 C1 #6 C11 22 22 3 0 118.093 -1.159 0.025 -0.022 0.300
C11 C1 #6 C3 3 22 22 0 118.093 -1.159 0.044 -0.038 0.300
CL1 C2 #7 C1 12 22 22 0 122.030 4.059 -0.008 -0.040 0.500
C1 C2 #7 CL1 22 22 12 0 122.030 4.059 0.022 0.069 0.300
CL1 C2 #7 C3 12 22 22 0 119.844 1.873 -0.008 -0.019 0.500
C3 C2 #7 CL1 22 22 12 0 119.844 1.873 -0.009 -0.012 0.300
CL1 C2 #7 H3 12 22 5 0 110.085 0.220 -0.008 -0.002 0.350
H3 C2 #7 CL1 5 22 12 0 110.085 0.220 0.000 0.000 0.050
C1 C2 #7 H3 22 22 5 0 118.682 0.807 0.022 0.005 0.108
H3 C2 #7 C1 5 22 22 0 118.682 0.807 0.000 0.000 0.181
C3 C2 #7 H3 22 22 5 0 117.806 -0.069 -0.009 0.000 0.108
H3 C2 #7 C3 5 22 22 0 117.806 -0.069 0.000 0.000 0.181
C1 C3 #8 H1 22 22 5 0 117.820 -0.055 0.025 0.000 0.108
H1 C3 #8 C1 5 22 22 0 117.820 -0.055 0.001 0.000 0.181
C1 C3 #8 H2 22 22 5 0 117.922 0.047 0.025 0.000 0.108
H2 C3 #8 C1 5 22 22 0 117.922 0.047 0.003 0.000 0.181
C2 C3 #8 H1 22 22 5 0 118.450 0.575 -0.009 -0.001 0.108
H1 C3 #8 C2 5 22 22 0 118.450 0.575 0.001 0.000 0.181
C2 C3 #8 H2 22 22 5 0 119.075 1.200 -0.009 -0.003 0.108
H2 C3 #8 C2 5 22 22 0 119.075 1.200 0.003 0.001 0.181
H1 C3 #8 H2 5 22 5 0 113.326 -1.612 0.001 -0.001 0.254
H2 C3 #8 H1 5 22 5 0 113.326 -1.612 0.003 -0.003 0.254
O1 C4 #9 N1 7 3 10 0 123.554 -3.598 0.003 -0.021 0.771
N1 C4 #9 O1 10 3 7 0 123.554 -3.598 0.013 -0.042 0.353
O1 C4 #9 C5 7 3 37 2 120.293 0.325 0.003 0.002 0.707
C5 C4 #9 O1 37 3 7 2 120.293 0.325 0.032 0.000 0.007
N1 C4 #9 C5 10 3 37 2 116.130 3.635 0.013 0.036 0.300
C5 C4 #9 N1 37 3 10 2 116.130 3.635 0.032 0.088 0.300
C4 C5 #10 C6 3 37 37 1 118.307 3.832 0.032 0.055 0.179
C6 C5 #10 C4 37 37 3 1 118.307 3.832 0.027 0.056 0.217
C4 C5 #10 C10 3 37 37 1 122.049 7.574 0.032 0.109 0.179
C10 C5 #10 C4 37 37 3 1 122.049 7.574 0.027 0.113 0.217
C6 C5 #10 C10 37 37 37 0 119.635 -0.342 0.027 0.009 -0.411
C10 C5 #10 C6 37 37 37 0 119.635 -0.342 0.027 0.010 -0.411
C5 C6 #11 C7 37 37 37 0 120.193 0.216 0.027 -0.006 -0.411
C7 C6 #11 C5 37 37 37 0 120.193 0.216 0.022 -0.005 -0.411
C5 C6 #11 H5 37 37 5 0 120.194 -0.377 0.027 -0.006 0.250
H5 C6 #11 C5 5 37 37 0 120.194 -0.377 0.005 -0.001 0.279
C7 C6 #11 H5 37 37 5 0 119.613 -0.958 0.022 -0.013 0.250
H5 C6 #11 C7 5 37 37 0 119.613 -0.958 0.005 -0.003 0.279
C6 C7 #12 C8 37 37 37 0 119.978 0.001 0.022 0.000 -0.411
C8 C7 #12 C6 37 37 37 0 119.978 0.001 0.020 0.000 -0.411
C6 C7 #12 H6 37 37 5 0 119.907 -0.664 0.022 -0.009 0.250
H6 C7 #12 C6 5 37 37 0 119.907 -0.664 0.003 -0.002 0.279
C8 C7 #12 H6 37 37 5 0 120.114 -0.457 0.020 -0.006 0.250
H6 C7 #12 C8 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279
C7 C8 #13 C9 37 37 37 0 120.110 0.133 0.020 -0.003 -0.411
C9 C8 #13 C7 37 37 37 0 120.110 0.133 0.021 -0.003 -0.411
C7 C8 #13 H7 37 37 5 0 119.881 -0.690 0.020 -0.009 0.250
H7 C8 #13 C7 5 37 37 0 119.881 -0.690 0.004 -0.002 0.279
C9 C8 #13 H7 37 37 5 0 120.006 -0.565 0.021 -0.007 0.250
H7 C8 #13 C9 5 37 37 0 120.006 -0.565 0.004 -0.001 0.279
C8 C9 #14 C10 37 37 37 0 120.127 0.150 0.021 -0.003 -0.411
C10 C9 #14 C8 37 37 37 0 120.127 0.150 0.023 -0.004 -0.411
C8 C9 #14 H8 37 37 5 0 119.786 -0.785 0.021 -0.010 0.250
H8 C9 #14 C8 5 37 37 0 119.786 -0.785 0.004 -0.002 0.279
C10 C9 #14 H8 37 37 5 0 120.083 -0.488 0.023 -0.007 0.250
H8 C9 #14 C10 5 37 37 0 120.083 -0.488 0.004 -0.001 0.279
C5 C10 #15 C9 37 37 37 0 119.945 -0.032 0.027 0.001 -0.411
C9 C10 #15 C5 37 37 37 0 119.945 -0.032 0.023 0.001 -0.411
C5 C10 #15 H9 37 37 5 0 121.362 0.791 0.027 0.014 0.250
H9 C10 #15 C5 5 37 37 0 121.362 0.791 0.002 0.001 0.279
C9 C10 #15 H9 37 37 5 0 118.669 -1.902 0.023 -0.028 0.250
H9 C10 #15 C9 5 37 37 0 118.669 -1.902 0.002 -0.003 0.279
O2 C11 #16 O3 7 3 6 0 125.710 1.285 0.001 0.002 0.578
O3 C11 #16 O2 6 3 7 0 125.710 1.285 0.011 0.017 0.494
O2 C11 #16 C1 7 3 22 0 123.466 1.615 0.001 0.001 0.300
C1 C11 #16 O2 22 3 7 0 123.466 1.615 0.044 0.054 0.300
O3 C11 #16 C1 6 3 22 0 110.820 -0.006 0.011 0.000 0.300
C1 C11 #16 O3 22 3 6 0 110.820 -0.006 0.044 0.000 0.300
O3 C12 #17 H10 6 1 5 0 110.545 1.968 0.009 0.020 0.436
H10 C12 #17 O3 5 1 6 0 110.545 1.968 0.002 0.000 0.013
O3 C12 #17 H11 6 1 5 0 108.030 -0.547 0.009 -0.006 0.436
H11 C12 #17 O3 5 1 6 0 108.030 -0.547 0.001 0.000 0.013
O3 C12 #17 H12 6 1 5 0 110.548 1.971 0.009 0.020 0.436
H12 C12 #17 O3 5 1 6 0 110.548 1.971 0.002 0.000 0.013
H10 C12 #17 H11 5 1 5 0 108.396 -0.440 0.002 0.000 0.115
H11 C12 #17 H10 5 1 5 0 108.396 -0.440 0.001 0.000 0.115
H10 C12 #17 H12 5 1 5 0 110.825 1.989 0.002 0.001 0.115
H12 C12 #17 H10 5 1 5 0 110.825 1.989 0.002 0.001 0.115
H11 C12 #17 H12 5 1 5 0 108.402 -0.434 0.001 0.000 0.115
H12 C12 #17 H11 5 1 5 0 108.402 -0.434 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4234
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 H4 #21 22 10 3 28 -26.613 -0.311 -0.020
C1 N1 H4 C4 #9 22 10 28 3 25.223 -0.279 -0.020
C4 N1 H4 C1 #6 3 10 28 22 -25.671 -0.289 -0.020
O1 C4 N1 C5 #10 7 3 10 37 1.560 0.006 0.116
O1 C4 C5 N1 #5 7 3 37 10 -1.505 0.006 0.116
N1 C4 C5 O1 #2 10 3 37 7 1.448 0.005 0.116
C4 C5 C6 C10 #15 3 37 37 37 0.906 0.000 0.027
C4 C5 C10 C6 #11 3 37 37 37 -0.941 0.001 0.027
C6 C5 C10 C4 #9 37 37 37 3 0.918 0.000 0.027
C5 C6 C7 H5 #22 37 37 37 5 0.066 0.000 0.015
C5 C6 H5 C7 #12 37 37 5 37 -0.066 0.000 0.015
C7 C6 H5 C5 #10 37 37 5 37 0.065 0.000 0.015
C6 C7 C8 H6 #23 37 37 37 5 -0.242 0.000 0.015
C6 C7 H6 C8 #13 37 37 5 37 0.241 0.000 0.015
C8 C7 H6 C6 #11 37 37 5 37 -0.242 0.000 0.015
C7 C8 C9 H7 #24 37 37 37 5 -0.567 0.000 0.015
C7 C8 H7 C9 #14 37 37 5 37 0.566 0.000 0.015
C9 C8 H7 C7 #12 37 37 5 37 -0.566 0.000 0.015
C8 C9 C10 H8 #25 37 37 37 5 -0.576 0.000 0.015
C8 C9 H8 C10 #15 37 37 5 37 0.574 0.000 0.015
C10 C9 H8 C8 #13 37 37 5 37 -0.575 0.000 0.015
C5 C10 C9 H9 #26 37 37 37 5 1.532 0.001 0.015
C5 C10 H9 C9 #14 37 37 5 37 -1.555 0.001 0.015
C9 C10 H9 C5 #10 37 37 5 37 1.513 0.001 0.015
O2 C11 O3 C1 #6 7 3 6 22 -0.691 0.001 0.130
O2 C11 C1 O3 #4 7 3 22 6 0.672 0.001 0.130
O3 C11 C1 O2 #3 6 3 22 7 -0.600 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8529
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C2 #7 C1 #6 N1 12 22 22 10 0 142.066 0.166 0.000 0.000 0.236
CL1 C2 #7 C1 #6 C3 12 22 22 22 0 -108.830 0.216 0.000 0.000 0.236
CL1 C2 #7 C1 #6 C11 12 22 22 3 0 -1.277 0.236 0.000 0.000 0.236
CL1 C2 #7 C3 #8 C1 12 22 22 22 0 112.320 0.227 0.000 0.000 0.236
CL1 C2 #7 C3 #8 H1 12 22 22 5 0 -139.981 0.177 0.000 0.000 0.236
CL1 C2 #7 C3 #8 H2 12 22 22 5 0 4.758 0.232 0.000 0.000 0.236
O1 C4 #9 N1 #5 C1 7 3 10 22 0 -8.893 0.143 0.000 6.000 0.000
O1 C4 #9 N1 #5 H4 7 3 10 28 0 -158.647 0.581 1.435 4.975 -0.454
O1 C4 #9 C5 #10 C6 7 3 37 37 1 25.373 0.414 0.000 2.256 0.000
O1 C4 #9 C5 #10 C10 7 3 37 37 1 -153.558 0.447 0.000 2.256 0.000
O2 C11 #16 O3 #4 C12 7 3 6 1 0 -0.023 -0.253 0.682 7.184 -0.935
O2 C11 #16 C1 #6 N1 7 3 22 10 0 133.186 0.567 0.000 0.400 0.400
O2 C11 #16 C1 #6 C2 7 3 22 22 0 -82.801 0.520 0.000 0.400 0.400
O2 C11 #16 C1 #6 C3 7 3 22 22 0 -15.508 0.366 0.000 0.400 0.400
O3 C11 #16 C1 #6 N1 6 3 22 10 0 -47.533 0.000 0.000 0.000 0.000
O3 C11 #16 C1 #6 C2 6 3 22 22 0 96.479 0.000 0.000 0.000 0.000
O3 C11 #16 C1 #6 C3 6 3 22 22 0 163.773 0.000 0.000 0.000 0.000
N1 C1 #6 C2 #7 C3 10 22 22 22 0 -109.104 0.217 0.000 0.000 0.236
N1 C1 #6 C2 #7 H3 10 22 22 5 0 -1.446 0.236 0.000 0.000 0.236
N1 C1 #6 C3 #8 C2 10 22 22 22 0 105.466 0.203 0.000 0.000 0.236
N1 C1 #6 C3 #8 H1 10 22 22 5 0 -3.256 0.234 0.000 0.000 0.236
N1 C1 #6 C3 #8 H2 10 22 22 5 0 -145.102 0.148 0.000 0.000 0.236
N1 C4 #9 C5 #10 C6 10 3 37 37 1 -152.950 0.517 0.000 2.500 0.000
N1 C4 #9 C5 #10 C10 10 3 37 37 1 28.119 0.555 0.000 2.500 0.000
C1 N1 #5 C4 #9 C5 22 10 3 37 2 169.370 0.204 0.000 6.000 0.000
C1 C2 #7 C3 #8 H1 22 22 22 5 0 107.699 0.212 0.000 0.000 0.236
C1 C2 #7 C3 #8 H2 22 22 22 5 0 -107.562 0.212 0.000 0.000 0.236
C1 C3 #8 C2 #7 H3 22 22 22 5 0 -109.075 0.217 0.000 0.000 0.236
C1 C11 #16 O3 #4 C12 22 3 6 1 0 -179.284 0.001 0.000 5.500 0.000
C2 C1 #6 N1 #5 C4 22 22 10 3 0 135.125 0.000 0.000 0.000 0.000
C2 C1 #6 N1 #5 H4 22 22 10 28 0 -74.578 0.000 0.000 0.000 0.000
C2 C1 #6 C3 #8 H1 22 22 22 5 0 -108.722 0.216 0.000 0.000 0.236
C2 C1 #6 C3 #8 H2 22 22 22 5 0 109.432 0.218 0.000 0.000 0.236
C2 C3 #8 C1 #6 C11 22 22 22 3 0 -107.114 0.210 0.000 0.000 0.236
C3 C1 #6 N1 #5 C4 22 22 10 3 0 67.906 0.000 0.000 0.000 0.000
C3 C1 #6 N1 #5 H4 22 22 10 28 0 -141.797 0.000 0.000 0.000 0.000
C3 C1 #6 C2 #7 H3 22 22 22 5 0 107.658 0.212 0.000 0.000 0.236
C3 C2 #7 C1 #6 C11 22 22 22 3 0 107.553 0.212 0.000 0.000 0.236
C4 N1 #5 C1 #6 C11 3 10 22 3 0 -80.493 0.000 0.000 0.000 0.000
C4 C5 #10 C6 #11 C7 3 37 37 37 0 179.833 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H5 3 37 37 5 0 -0.092 0.000 0.000 7.000 0.000
C4 C5 #10 C10 #15 C9 3 37 37 37 0 -179.918 0.000 0.000 7.000 0.000
C4 C5 #10 C10 #15 H9 3 37 37 5 0 1.876 0.008 0.000 7.000 0.000
C5 C4 #9 N1 #5 H4 37 3 10 28 2 19.616 0.676 0.000 6.000 0.000
C5 C6 #11 C7 #12 C8 37 37 37 37 0 0.443 0.000 0.000 7.000 0.000
C5 C6 #11 C7 #12 H6 37 37 37 5 0 -179.836 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 C8 37 37 37 37 0 -0.356 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 H8 37 37 37 5 0 -179.691 0.000 0.000 7.000 0.000
C6 C5 #10 C10 #15 C9 37 37 37 37 0 1.165 0.003 0.000 7.000 0.000
C6 C5 #10 C10 #15 H9 37 37 37 5 0 -177.041 0.019 0.000 7.000 0.000
C6 C7 #12 C8 #13 C9 37 37 37 37 0 0.374 0.000 0.000 7.000 0.000
C6 C7 #12 C8 #13 H7 37 37 37 5 0 179.720 0.000 0.000 7.000 0.000
C7 C6 #11 C5 #10 C10 37 37 37 37 0 -1.210 0.003 0.000 7.000 0.000
C7 C8 #13 C9 #14 C10 37 37 37 37 0 -0.417 0.000 0.000 7.000 0.000
C7 C8 #13 C9 #14 H8 37 37 37 5 0 178.920 0.002 0.000 7.000 0.000
C8 C7 #12 C6 #11 H5 37 37 37 5 0 -179.633 0.000 0.000 7.000 0.000
C8 C9 #14 C10 #15 H9 37 37 37 5 0 177.897 0.009 0.000 7.000 0.000
C9 C8 #13 C7 #12 H6 37 37 37 5 0 -179.347 0.001 0.000 7.000 0.000
C10 C5 #10 C6 #11 H5 37 37 37 5 0 178.866 0.003 0.000 7.000 0.000
C10 C9 #14 C8 #13 H7 37 37 37 5 0 -179.762 0.000 0.000 7.000 0.000
C11 O3 #4 C12 #17 H10 3 6 1 5 0 61.543 0.422 0.572 0.000 -0.304
C11 O3 #4 C12 #17 H11 3 6 1 5 0 179.994 0.000 0.572 0.000 -0.304
C11 O3 #4 C12 #17 H12 3 6 1 5 0 -61.545 0.422 0.572 0.000 -0.304
C11 C1 #6 N1 #5 H4 3 22 10 28 0 69.804 0.000 0.000 0.000 0.000
C11 C1 #6 C2 #7 H3 3 22 22 5 0 -144.789 0.150 0.000 0.000 0.236
C11 C1 #6 C3 #8 H1 3 22 22 5 0 144.165 0.153 0.000 0.000 0.236
C11 C1 #6 C3 #8 H2 3 22 22 5 0 2.319 0.235 0.000 0.000 0.236
H1 C3 #8 C2 #7 H3 5 22 22 5 0 -1.377 0.236 0.000 0.000 0.236
H2 C3 #8 C2 #7 H3 5 22 22 5 0 143.363 0.158 0.000 0.000 0.236
H5 C6 #11 C7 #12 H6 5 37 37 5 0 0.089 0.000 0.000 7.000 0.000
H6 C7 #12 C8 #13 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H7 C8 #13 C9 #14 H8 5 37 37 5 0 -0.425 0.000 0.000 7.000 0.000
H8 C9 #14 C10 #15 H9 5 37 37 5 0 -1.438 0.004 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 10.5730
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
28.499 24.700 54.198 -29.498 -1.785 5.583
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 CL1 #1 3.548 -0.082 0.352 -0.433 11.956 3.845 0.128
O2 #3 O1 #2 3.840 -0.060 0.022 -0.082 27.738 3.493 0.076
O3 #4 CL1 #1 3.722 -0.124 0.214 -0.338 8.605 3.866 0.132
N1 #5 CL1 #1 4.070 -0.137 0.110 -0.247 7.955 3.995 0.139
N1 #5 O2 #3 3.535 -0.062 0.132 -0.194 22.930 3.717 0.070
N1 #5 O3 #4 2.815 1.066 1.965 -0.900 21.645 3.742 0.071
C1 #6 O1 #2 2.821 1.076 1.943 -0.867 -7.368 3.776 0.066
C2 #7 O1 #2 4.078 -0.055 0.024 -0.079 -5.837 3.776 0.066
C2 #7 O2 #3 3.299 0.032 0.349 -0.316 -5.397 3.776 0.066
C2 #7 O3 #4 3.338 0.021 0.333 -0.312 -4.024 3.799 0.067
C3 #8 O1 #2 3.167 0.148 0.560 -0.412 11.768 3.776 0.066
C3 #8 O2 #3 2.936 0.616 1.286 -0.670 9.507 3.776 0.066
C3 #8 O3 #4 3.753 -0.067 0.078 -0.145 5.631 3.799 0.067
C4 #9 O2 #3 4.032 -0.057 0.028 -0.085 -25.218 3.776 0.066
C4 #9 O3 #4 3.652 -0.063 0.111 -0.174 -20.975 3.799 0.067
C4 #9 C2 #7 3.700 -0.048 0.172 -0.220 4.597 3.984 0.068
C4 #9 C3 #8 3.232 0.314 0.842 -0.528 -8.254 3.984 0.068
C5 #10 C1 #6 3.798 -0.046 0.172 -0.219 0.831 4.095 0.067
C5 #10 C3 #8 4.651 -0.045 0.013 -0.058 -1.218 4.095 0.067
C6 #11 O1 #2 2.822 1.555 2.568 -1.013 7.415 3.916 0.061
C6 #11 N1 #5 3.663 -0.022 0.242 -0.264 5.826 4.055 0.068
C7 #12 O1 #2 4.204 -0.052 0.024 -0.076 6.675 3.916 0.061
C7 #12 C4 #9 3.772 -0.041 0.188 -0.229 -5.316 4.095 0.067
C8 #13 C4 #9 4.285 -0.062 0.037 -0.099 -6.248 4.095 0.067
C8 #13 C5 #10 2.797 3.932 5.775 -1.843 -1.131 4.193 0.068
C9 #14 N1 #5 4.278 -0.062 0.034 -0.096 6.664 4.055 0.068
C9 #14 C4 #9 3.803 -0.047 0.170 -0.217 -5.273 4.095 0.067
C9 #14 C6 #11 2.792 4.005 5.871 -1.866 1.972 4.193 0.068
C10 #15 O1 #2 3.593 -0.034 0.179 -0.214 5.846 3.916 0.061
C10 #15 N1 #5 2.903 1.873 3.052 -1.179 7.326 4.055 0.068
C10 #15 C1 #6 4.364 -0.059 0.029 -0.088 -1.681 4.095 0.067
C10 #15 C7 #12 2.796 3.948 5.796 -1.848 1.969 4.193 0.068
C11 #16 CL1 #1 3.153 1.200 2.556 -1.357 -12.724 4.038 0.136
C11 #16 O1 #2 3.424 -0.026 0.223 -0.248 -39.228 3.776 0.066
C11 #16 C4 #9 3.258 0.269 0.770 -0.501 29.480 3.984 0.068
C11 #16 C5 #10 4.492 -0.053 0.020 -0.073 4.538 4.095 0.067
C12 #17 CL1 #1 4.606 -0.088 0.023 -0.111 -4.539 4.017 0.136
C12 #17 O2 #3 2.664 1.978 3.182 -1.205 -14.644 3.747 0.067
C12 #17 N1 #5 4.182 -0.061 0.030 -0.091 -12.722 3.914 0.070
C12 #17 C1 #6 3.673 -0.047 0.175 -0.222 2.791 3.961 0.068
H1 #18 CL1 #1 3.695 -0.053 0.056 -0.108 -1.512 3.713 0.053
H1 #18 O1 #2 2.958 -0.011 0.131 -0.142 -6.293 3.280 0.036
H1 #18 N1 #5 2.758 0.299 0.612 -0.313 -5.136 3.563 0.030
H1 #18 C4 #9 3.109 0.035 0.186 -0.151 5.717 3.633 0.027
H1 #18 C11 #16 3.503 -0.026 0.044 -0.070 5.047 3.633 0.027
H2 #19 CL1 #1 2.941 0.370 0.847 -0.477 -1.893 3.713 0.053
H2 #19 O2 #3 2.629 0.208 0.511 -0.304 -7.064 3.280 0.036
H2 #19 N1 #5 3.475 -0.029 0.041 -0.070 -4.091 3.563 0.030
H2 #19 C11 #16 2.768 0.345 0.665 -0.319 6.363 3.633 0.027
H3 #20 N1 #5 2.725 0.356 0.694 -0.338 -5.197 3.563 0.030
H3 #20 C4 #9 3.905 -0.023 0.011 -0.034 4.565 3.633 0.027
H3 #20 C11 #16 3.506 -0.026 0.043 -0.069 5.043 3.633 0.027
H3 #20 H1 #18 2.512 0.039 0.167 -0.128 0.972 2.970 0.022
H3 #20 H2 #19 3.104 -0.020 0.012 -0.032 0.790 2.970 0.022
H4 #21 C2 #7 2.948 -0.004 0.133 -0.136 3.912 3.299 0.033
H4 #21 C3 #8 3.388 -0.032 0.023 -0.055 -5.360 3.299 0.033
H4 #21 C5 #10 2.567 0.453 0.842 -0.389 3.035 3.403 0.031
H4 #21 C10 #15 2.631 0.320 0.652 -0.332 -6.873 3.403 0.031
H4 #21 C11 #16 2.874 0.019 0.179 -0.161 22.689 3.299 0.033
H4 #21 H3 #20 2.955 -0.019 0.010 -0.029 4.089 2.792 0.021
H5 #22 O1 #2 2.551 0.339 0.708 -0.369 -10.916 3.280 0.036
H5 #22 C4 #9 2.680 0.529 0.922 -0.393 7.442 3.633 0.027
H5 #22 C8 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H5 #22 C9 #14 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H5 #22 C10 #15 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H6 #23 C5 #10 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025
H6 #23 C9 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #23 C10 #15 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H6 #23 H5 #22 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H7 #24 C5 #10 3.884 -0.024 0.018 -0.042 1.091 3.793 0.025
H7 #24 C6 #11 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H7 #24 C10 #15 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H7 #24 H6 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H8 #25 C5 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H8 #25 C6 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H8 #25 C7 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #25 H7 #24 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H9 #26 N1 #5 2.657 0.498 0.895 -0.397 -10.653 3.563 0.030
H9 #26 C4 #9 2.777 0.330 0.643 -0.313 7.186 3.633 0.027
H9 #26 C6 #11 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H9 #26 C7 #12 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H9 #26 C8 #13 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H9 #26 H4 #21 2.250 0.110 0.281 -0.171 8.011 2.792 0.021
H9 #26 H8 #25 2.463 0.063 0.209 -0.145 2.230 2.970 0.022
H10 #27 O2 #3 2.660 0.168 0.450 -0.282 0.000 3.280 0.036
H10 #27 C11 #16 2.633 0.655 1.095 -0.440 0.000 3.633 0.027
H11 #28 C11 #16 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027
H12 #29 O2 #3 2.661 0.168 0.449 -0.282 0.000 3.280 0.036
H12 #29 C11 #16 2.633 0.655 1.095 -0.440 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-CYCLOPROPYL-2-HYDROXY-2-METHYL-3,4,6-TRINITRO-CYCLOHEX-5- 981051407
New Structure Name/Conformational Index: CINVIE
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CR O2 #2 OR O3 #3 O2N O4 #4 O2N
O5 #5 O2N O6 #6 O2N O7 #7 O2N O8 #8 O2N
N1 #9 NO2 N2 #10 NO2 N3 #11 NO2 C1 #12 C=OR
C2 #13 CR C3 #14 CR C4 #15 CR C5 #16 C=C
C6 #17 C=C C7 #18 CR3R C8 #19 CR3R C9 #20 CR3R
C10 #21 CR H2 #22 HOR H3 #23 HC H5 #24 HC
H7 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC
H92 #29 HC H101 #30 HC H102 #31 HC H103 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 32 O4 #4 32
O5 #5 32 O6 #6 32 O7 #7 32 O8 #8 32
N1 #9 45 N2 #10 45 N3 #11 45 C1 #12 3
C2 #13 1 C3 #14 1 C4 #15 1 C5 #16 2
C6 #17 2 C7 #18 22 C8 #19 22 C9 #20 22
C10 #21 1 H2 #22 21 H3 #23 5 H5 #24 5
H7 #25 5 H81 #26 5 H82 #27 5 H91 #28 5
H92 #29 5 H101 #30 5 H102 #31 5 H103 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 O8 #8 0.000
N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 C1 #12 0.000
C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000
C6 #17 0.000 C7 #18 0.000 C8 #19 0.000 C9 #20 0.000
C10 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000
H7 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000
H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.680 O3 #3 -0.520 O4 #4 -0.520
O5 #5 -0.520 O6 #6 -0.520 O7 #7 -0.520 O8 #8 -0.520
N1 #9 0.800 N2 #10 0.800 N3 #11 0.836 C1 #12 0.495
C2 #13 0.341 C3 #14 0.240 C4 #15 0.473 C5 #16 -0.288
C6 #17 0.219 C7 #18 -0.195 C8 #19 -0.200 C9 #20 -0.200
C10 #21 0.000 H2 #22 0.400 H3 #23 0.000 H5 #24 0.150
H7 #25 0.100 H81 #26 0.100 H82 #27 0.100 H91 #28 0.100
H92 #29 0.100 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 38.90986
Bond Stretching 6.60848
Angle Bending 10.94865
Out-of-Plane Bending 0.22342
Stretch-Bend 1.66646
Bond Torsion
Rotatable Bonds 5.90828
Ring Bonds 6.19622
Total Torsion 12.10450
Nonbonded
vdW Repulsion 88.34156
vdW Attraction -52.27324
Net vdW 36.06832
Electrostatic -28.70996
RMS gradient = 2.87E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #12 7 3 0 1.228 1.222 0.006 0.037 12.950
O2 #2 C2 #13 6 1 0 1.432 1.418 0.014 0.069 5.047
O2 #2 H2 #22 6 21 0 0.982 0.972 0.010 0.059 7.794
O3 #3 N1 #9 32 45 0 1.236 1.233 0.003 0.006 9.420
O4 #4 N1 #9 32 45 0 1.234 1.233 0.001 0.001 9.420
O5 #5 N2 #10 32 45 0 1.238 1.233 0.005 0.015 9.420
O6 #6 N2 #10 32 45 0 1.236 1.233 0.003 0.007 9.420
O7 #7 N3 #11 32 45 0 1.236 1.233 0.003 0.008 9.420
O8 #8 N3 #11 32 45 0 1.236 1.233 0.003 0.007 9.420
N1 #9 C3 #14 45 1 0 1.520 1.480 0.040 0.411 3.844
N2 #10 C4 #15 45 1 0 1.564 1.480 0.084 1.657 3.844
N3 #11 C6 #17 45 2 0 1.438 1.430 0.008 0.021 4.725
C1 #12 C2 #13 3 1 0 1.539 1.492 0.047 0.609 4.190
C1 #12 C6 #17 3 2 1 1.476 1.468 0.008 0.019 4.565
C2 #13 C3 #14 1 1 0 1.544 1.508 0.036 0.367 4.258
C2 #13 C10 #21 1 1 0 1.534 1.508 0.026 0.195 4.258
C3 #14 C4 #15 1 1 0 1.558 1.508 0.050 0.683 4.258
C3 #14 H3 #23 1 5 0 1.099 1.093 0.006 0.012 4.766
C4 #15 C5 #16 1 2 0 1.532 1.482 0.050 0.751 4.539
C4 #15 C7 #18 1 22 0 1.551 1.482 0.069 1.290 4.286
C5 #16 C6 #17 2 2 0 1.344 1.333 0.011 0.086 9.505
C5 #16 H5 #24 2 5 0 1.092 1.083 0.009 0.030 5.170
C7 #18 C8 #19 22 22 0 1.518 1.499 0.019 0.104 3.969
C7 #18 C9 #20 22 22 0 1.519 1.499 0.020 0.105 3.969
C7 #18 H7 #25 22 5 0 1.090 1.082 0.008 0.025 5.191
C8 #19 C9 #20 22 22 0 1.499 1.499 0.000 0.000 3.969
C8 #19 H81 #26 22 5 0 1.085 1.082 0.003 0.004 5.191
C8 #19 H82 #27 22 5 0 1.087 1.082 0.005 0.008 5.191
C9 #20 H91 #28 22 5 0 1.087 1.082 0.005 0.009 5.191
C9 #20 H92 #29 22 5 0 1.084 1.082 0.002 0.002 5.191
C10 #21 H101 #30 1 5 0 1.097 1.093 0.004 0.007 4.766
C10 #21 H102 #31 1 5 0 1.091 1.093 -0.002 0.002 4.766
C10 #21 H103 #32 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 6.6085
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O2 #2 H2 1 6 21 0 107.665 106.503 1.162 0.023 0.793
O3 N1 #9 O4 32 45 32 0 125.766 128.036 -2.270 0.168 1.467
O3 N1 #9 C3 32 45 1 0 117.008 118.182 -1.174 0.038 1.260
O4 N1 #9 C3 32 45 1 0 117.209 118.182 -0.973 0.026 1.260
O5 N2 #10 O6 32 45 32 0 125.386 128.036 -2.650 0.230 1.467
O5 N2 #10 C4 32 45 1 0 116.207 118.182 -1.975 0.109 1.260
O6 N2 #10 C4 32 45 1 0 118.387 118.182 0.205 0.001 1.260
O7 N3 #11 O8 32 45 32 0 125.949 128.036 -2.087 0.142 1.467
O7 N3 #11 C6 32 45 2 0 117.384 118.082 -0.698 0.014 1.294
O8 N3 #11 C6 32 45 2 0 116.500 118.082 -1.582 0.072 1.294
O1 C1 #12 C2 7 3 1 0 120.134 124.410 -4.276 0.387 0.938
O1 C1 #12 C6 7 3 2 1 123.356 122.623 0.733 0.011 0.936
C2 C1 #12 C6 1 3 2 1 116.502 116.853 -0.351 0.003 1.106
O2 C2 #13 C1 6 1 3 0 110.498 104.112 6.386 0.451 0.528
O2 C2 #13 C3 6 1 1 0 109.512 108.133 1.379 0.041 0.992
O2 C2 #13 C10 6 1 1 0 104.498 108.133 -3.635 0.295 0.992
C1 C2 #13 C3 3 1 1 0 111.778 107.517 4.261 0.300 0.777
C1 C2 #13 C10 3 1 1 0 107.460 107.517 -0.057 0.000 0.777
C3 C2 #13 C10 1 1 1 0 112.847 109.608 3.239 0.191 0.851
N1 C3 #14 C2 45 1 1 0 106.837 105.028 1.809 0.085 1.197
N1 C3 #14 C4 45 1 1 0 110.087 105.028 5.059 0.648 1.197
N1 C3 #14 H3 45 1 5 0 104.296 105.197 -0.901 0.013 0.741
C2 C3 #14 C4 1 1 1 0 113.977 109.608 4.369 0.345 0.851
C2 C3 #14 H3 1 1 5 0 109.680 110.549 -0.869 0.011 0.636
C4 C3 #14 H3 1 1 5 0 111.423 110.549 0.874 0.011 0.636
N2 C4 #15 C3 45 1 1 0 107.593 105.028 2.565 0.170 1.197
N2 C4 #15 C5 45 1 2 0 109.549 103.978 5.571 0.806 1.232
N2 C4 #15 C7 45 1 22 0 104.496 106.181 -1.685 0.074 1.182
C3 C4 #15 C5 1 1 2 0 112.239 109.445 2.794 0.123 0.736
C3 C4 #15 C7 1 1 22 0 110.166 110.125 0.041 0.000 1.001
C5 C4 #15 C7 2 1 22 0 112.401 114.020 -1.619 0.055 0.942
C4 C5 #16 C6 1 2 2 0 123.456 122.141 1.315 0.025 0.672
C4 C5 #16 H5 1 2 5 0 116.993 120.108 -3.115 0.097 0.446
C6 C5 #16 H5 2 2 5 0 119.543 121.004 -1.461 0.025 0.535
N3 C6 #17 C1 45 2 3 1 118.422 112.401 6.021 0.820 1.077
N3 C6 #17 C5 45 2 2 0 117.988 109.231 8.757 1.884 1.194
C1 C6 #17 C5 3 2 2 1 123.466 111.297 12.169 1.619 0.545
C4 C7 #18 C8 1 22 22 0 120.978 118.246 2.732 0.140 0.871
C4 C7 #18 C9 1 22 22 0 124.720 118.246 6.474 0.764 0.871
C4 C7 #18 H7 1 22 5 0 111.501 111.788 -0.287 0.001 0.604
C8 C7 #18 C9 22 22 22 3 59.141 60.000 -0.859 0.003 0.171
C8 C7 #18 H7 22 22 5 0 114.213 117.875 -3.662 0.176 0.583
C9 C7 #18 H7 22 22 5 0 116.767 117.875 -1.108 0.016 0.583
C7 C8 #19 C9 22 22 22 3 60.432 60.000 0.432 0.001 0.171
C7 C8 #19 H81 22 22 5 0 120.319 117.875 2.444 0.075 0.583
C7 C8 #19 H82 22 22 5 0 117.866 117.875 -0.009 0.000 0.583
C9 C8 #19 H81 22 22 5 0 117.926 117.875 0.051 0.000 0.583
C9 C8 #19 H82 22 22 5 0 117.887 117.875 0.012 0.000 0.583
H81 C8 #19 H82 5 22 5 0 112.933 114.938 -2.005 0.022 0.242
C7 C9 #20 C8 22 22 22 3 60.427 60.000 0.427 0.001 0.171
C7 C9 #20 H91 22 22 5 0 117.957 117.875 0.082 0.000 0.583
C7 C9 #20 H92 22 22 5 0 121.707 117.875 3.832 0.183 0.583
C8 C9 #20 H91 22 22 5 0 117.301 117.875 -0.574 0.004 0.583
C8 C9 #20 H92 22 22 5 0 116.941 117.875 -0.934 0.011 0.583
H91 C9 #20 H92 5 22 5 0 112.842 114.938 -2.096 0.024 0.242
C2 C10 #21 H101 1 1 5 0 110.576 110.549 0.027 0.000 0.636
C2 C10 #21 H102 1 1 5 0 112.969 110.549 2.420 0.080 0.636
C2 C10 #21 H103 1 1 5 0 111.033 110.549 0.484 0.003 0.636
H101 C10 #21 H102 5 1 5 0 106.589 108.836 -2.247 0.058 0.516
H101 C10 #21 H103 5 1 5 0 106.322 108.836 -2.514 0.073 0.516
H102 C10 #21 H103 5 1 5 0 109.044 108.836 0.208 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 10.9486
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O2 #2 H2 1 6 21 0 107.665 1.162 0.014 0.010 0.256
H2 O2 #2 C2 21 6 1 0 107.665 1.162 0.010 0.004 0.143
O3 N1 #9 O4 32 45 32 0 125.766 -2.270 0.003 -0.005 0.300
O4 N1 #9 O3 32 45 32 0 125.766 -2.270 0.001 -0.002 0.300
O3 N1 #9 C3 32 45 1 0 117.008 -1.174 0.003 -0.003 0.300
C3 N1 #9 O3 1 45 32 0 117.008 -1.174 0.040 -0.035 0.300
O4 N1 #9 C3 32 45 1 0 117.209 -0.973 0.001 -0.001 0.300
C3 N1 #9 O4 1 45 32 0 117.209 -0.973 0.040 -0.029 0.300
O5 N2 #10 O6 32 45 32 0 125.386 -2.650 0.005 -0.010 0.300
O6 N2 #10 O5 32 45 32 0 125.386 -2.650 0.003 -0.006 0.300
O5 N2 #10 C4 32 45 1 0 116.207 -1.975 0.005 -0.007 0.300
C4 N2 #10 O5 1 45 32 0 116.207 -1.975 0.084 -0.125 0.300
O6 N2 #10 C4 32 45 1 0 118.387 0.205 0.003 0.000 0.300
C4 N2 #10 O6 1 45 32 0 118.387 0.205 0.084 0.013 0.300
O7 N3 #11 O8 32 45 32 0 125.949 -2.087 0.003 -0.005 0.300
O8 N3 #11 O7 32 45 32 0 125.949 -2.087 0.003 -0.005 0.300
O7 N3 #11 C6 32 45 2 0 117.384 -0.698 0.003 -0.002 0.300
C6 N3 #11 O7 2 45 32 0 117.384 -0.698 0.008 -0.004 0.300
O8 N3 #11 C6 32 45 2 0 116.500 -1.582 0.003 -0.004 0.300
C6 N3 #11 O8 2 45 32 0 116.500 -1.582 0.008 -0.010 0.300
O1 C1 #12 C2 7 3 1 0 120.134 -4.276 0.006 -0.058 0.856
C2 C1 #12 O1 1 3 7 0 120.134 -4.276 0.047 -0.078 0.154
O1 C1 #12 C6 7 3 2 1 123.356 0.733 0.006 0.009 0.794
C6 C1 #12 O1 2 3 7 1 123.356 0.733 0.008 0.003 0.214
C2 C1 #12 C6 1 3 2 2 116.502 -0.351 0.047 -0.010 0.246
C6 C1 #12 C2 2 3 1 2 116.502 -0.351 0.008 -0.003 0.409
O2 C2 #13 C1 6 1 3 0 110.498 6.386 0.014 0.102 0.456
C1 C2 #13 O2 3 1 6 0 110.498 6.386 0.047 -0.027 -0.036
O2 C2 #13 C3 6 1 1 0 109.512 1.379 0.014 0.020 0.417
C3 C2 #13 O2 1 1 6 0 109.512 1.379 0.036 0.021 0.173
O2 C2 #13 C10 6 1 1 0 104.498 -3.635 0.014 -0.053 0.417
C10 C2 #13 O2 1 1 6 0 104.498 -3.635 0.026 -0.041 0.173
C1 C2 #13 C3 3 1 1 0 111.778 4.261 0.047 0.046 0.092
C3 C2 #13 C1 1 1 3 0 111.778 4.261 0.036 0.081 0.211
C1 C2 #13 C10 3 1 1 0 107.460 -0.057 0.047 -0.001 0.092
C10 C2 #13 C1 1 1 3 0 107.460 -0.057 0.026 -0.001 0.211
C3 C2 #13 C10 1 1 1 0 112.847 3.239 0.036 0.060 0.206
C10 C2 #13 C3 1 1 1 0 112.847 3.239 0.026 0.043 0.206
N1 C3 #14 C2 45 1 1 0 106.837 1.809 0.040 0.055 0.300
C2 C3 #14 N1 1 1 45 0 106.837 1.809 0.036 0.049 0.300
N1 C3 #14 C4 45 1 1 0 110.087 5.059 0.040 0.153 0.300
C4 C3 #14 N1 1 1 45 0 110.087 5.059 0.050 0.189 0.300
N1 C3 #14 H3 45 1 5 0 104.296 -0.901 0.040 -0.027 0.300
H3 C3 #14 N1 5 1 45 0 104.296 -0.901 0.006 -0.001 0.100
C2 C3 #14 C4 1 1 1 0 113.977 4.369 0.036 0.081 0.206
C4 C3 #14 C2 1 1 1 0 113.977 4.369 0.050 0.112 0.206
C2 C3 #14 H3 1 1 5 0 109.680 -0.869 0.036 -0.018 0.227
H3 C3 #14 C2 5 1 1 0 109.680 -0.869 0.006 -0.001 0.070
C4 C3 #14 H3 1 1 5 0 111.423 0.874 0.050 0.025 0.227
H3 C3 #14 C4 5 1 1 0 111.423 0.874 0.006 0.001 0.070
N2 C4 #15 C3 45 1 1 0 107.593 2.565 0.084 0.162 0.300
C3 C4 #15 N2 1 1 45 0 107.593 2.565 0.050 0.096 0.300
N2 C4 #15 C5 45 1 2 0 109.549 5.571 0.084 0.353 0.300
C5 C4 #15 N2 2 1 45 0 109.549 5.571 0.050 0.212 0.300
N2 C4 #15 C7 45 1 22 0 104.496 -1.685 0.084 -0.107 0.300
C7 C4 #15 N2 22 1 45 0 104.496 -1.685 0.069 -0.088 0.300
C3 C4 #15 C5 1 1 2 0 112.239 2.794 0.050 0.047 0.136
C5 C4 #15 C3 2 1 1 0 112.239 2.794 0.050 0.070 0.197
C3 C4 #15 C7 1 1 22 0 110.166 0.041 0.050 0.002 0.300
C7 C4 #15 C3 22 1 1 0 110.166 0.041 0.069 0.002 0.300
C5 C4 #15 C7 2 1 22 0 112.401 -1.619 0.050 -0.062 0.300
C7 C4 #15 C5 22 1 2 0 112.401 -1.619 0.069 -0.084 0.300
C4 C5 #16 C6 1 2 2 0 123.456 1.315 0.050 0.034 0.203
C6 C5 #16 C4 2 2 1 0 123.456 1.315 0.011 0.008 0.207
C4 C5 #16 H5 1 2 5 0 116.993 -3.115 0.050 -0.085 0.215
H5 C5 #16 C4 5 2 1 0 116.993 -3.115 0.009 -0.009 0.128
C6 C5 #16 H5 2 2 5 0 119.543 -1.461 0.011 -0.009 0.207
H5 C5 #16 C6 5 2 2 0 119.543 -1.461 0.009 -0.005 0.157
N3 C6 #17 C1 45 2 3 1 118.422 6.021 0.008 0.036 0.300
C1 C6 #17 N3 3 2 45 1 118.422 6.021 0.008 0.035 0.300
N3 C6 #17 C5 45 2 2 0 117.988 8.757 0.008 0.053 0.300
C5 C6 #17 N3 2 2 45 0 117.988 8.757 0.011 0.075 0.300
C1 C6 #17 C5 3 2 2 2 123.466 12.169 0.008 0.026 0.112
C5 C6 #17 C1 2 2 3 2 123.466 12.169 0.011 0.054 0.155
C4 C7 #18 C8 1 22 22 0 120.978 2.732 0.069 0.095 0.199
C8 C7 #18 C4 22 22 1 0 120.978 2.732 0.019 0.005 0.039
C4 C7 #18 C9 1 22 22 0 124.720 6.474 0.069 0.224 0.199
C9 C7 #18 C4 22 22 1 0 124.720 6.474 0.020 0.012 0.039
C4 C7 #18 H7 1 22 5 0 111.501 -0.287 0.069 -0.003 0.067
H7 C7 #18 C4 5 22 1 0 111.501 -0.287 0.008 -0.001 0.174
C8 C7 #18 H7 22 22 5 0 114.213 -3.662 0.019 -0.019 0.108
H7 C7 #18 C8 5 22 22 0 114.213 -3.662 0.008 -0.014 0.181
C9 C7 #18 H7 22 22 5 0 116.767 -1.108 0.020 -0.006 0.108
H7 C7 #18 C9 5 22 22 0 116.767 -1.108 0.008 -0.004 0.181
C7 C8 #19 H81 22 22 5 0 120.319 2.444 0.019 0.013 0.108
H81 C8 #19 C7 5 22 22 0 120.319 2.444 0.003 0.004 0.181
C7 C8 #19 H82 22 22 5 0 117.866 -0.009 0.019 0.000 0.108
H82 C8 #19 C7 5 22 22 0 117.866 -0.009 0.005 0.000 0.181
C9 C8 #19 H81 22 22 5 0 117.926 0.051 0.000 0.000 0.108
H81 C8 #19 C9 5 22 22 0 117.926 0.051 0.003 0.000 0.181
C9 C8 #19 H82 22 22 5 0 117.887 0.012 0.000 0.000 0.108
H82 C8 #19 C9 5 22 22 0 117.887 0.012 0.005 0.000 0.181
H81 C8 #19 H82 5 22 5 0 112.933 -2.005 0.003 -0.004 0.254
H82 C8 #19 H81 5 22 5 0 112.933 -2.005 0.005 -0.006 0.254
C7 C9 #20 H91 22 22 5 0 117.957 0.082 0.020 0.000 0.108
H91 C9 #20 C7 5 22 22 0 117.957 0.082 0.005 0.000 0.181
C7 C9 #20 H92 22 22 5 0 121.707 3.832 0.020 0.020 0.108
H92 C9 #20 C7 5 22 22 0 121.707 3.832 0.002 0.004 0.181
C8 C9 #20 H91 22 22 5 0 117.301 -0.574 0.000 0.000 0.108
H91 C9 #20 C8 5 22 22 0 117.301 -0.574 0.005 -0.001 0.181
C8 C9 #20 H92 22 22 5 0 116.941 -0.934 0.000 0.000 0.108
H92 C9 #20 C8 5 22 22 0 116.941 -0.934 0.002 -0.001 0.181
H91 C9 #20 H92 5 22 5 0 112.842 -2.096 0.005 -0.007 0.254
H92 C9 #20 H91 5 22 5 0 112.842 -2.096 0.002 -0.003 0.254
C2 C10 #21 H101 1 1 5 0 110.576 0.027 0.026 0.000 0.227
H101 C10 #21 C2 5 1 1 0 110.576 0.027 0.004 0.000 0.070
C2 C10 #21 H102 1 1 5 0 112.969 2.420 0.026 0.036 0.227
H102 C10 #21 C2 5 1 1 0 112.969 2.420 -0.002 -0.001 0.070
C2 C10 #21 H103 1 1 5 0 111.033 0.484 0.026 0.007 0.227
H103 C10 #21 C2 5 1 1 0 111.033 0.484 0.003 0.000 0.070
H101 C10 #21 H102 5 1 5 0 106.589 -2.247 0.004 -0.003 0.115
H102 C10 #21 H101 5 1 5 0 106.589 -2.247 -0.002 0.001 0.115
H101 C10 #21 H103 5 1 5 0 106.322 -2.514 0.004 -0.003 0.115
H103 C10 #21 H101 5 1 5 0 106.322 -2.514 0.003 -0.002 0.115
H102 C10 #21 H103 5 1 5 0 109.044 0.208 -0.002 0.000 0.115
H103 C10 #21 H102 5 1 5 0 109.044 0.208 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.6665
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 N1 O4 C3 #14 32 45 32 1 -1.379 0.006 0.150
O3 N1 C3 O4 #4 32 45 1 32 1.255 0.005 0.150
O4 N1 C3 O3 #3 32 45 1 32 -1.258 0.005 0.150
O5 N2 O6 C4 #15 32 45 32 1 1.477 0.007 0.150
O5 N2 C4 O6 #6 32 45 1 32 -1.342 0.006 0.150
O6 N2 C4 O5 #5 32 45 1 32 1.369 0.006 0.150
O7 N3 O8 C6 #17 32 45 32 2 4.329 0.062 0.150
O7 N3 C6 O8 #8 32 45 2 32 -3.946 0.051 0.150
O8 N3 C6 O7 #7 32 45 2 32 3.915 0.050 0.150
O1 C1 C2 C6 #17 7 3 1 2 0.902 0.002 0.138
O1 C1 C6 C2 #13 7 3 2 1 -0.934 0.003 0.138
C2 C1 C6 O1 #1 1 3 2 7 0.871 0.002 0.138
C4 C5 C6 H5 #24 1 2 2 5 -0.913 0.000 0.013
C4 C5 H5 C6 #17 1 2 5 2 0.855 0.000 0.013
C6 C5 H5 C4 #15 2 2 5 1 -0.876 0.000 0.013
N3 C6 C1 C5 #16 45 2 3 2 3.453 0.005 0.020
N3 C6 C5 C1 #12 45 2 2 3 -3.439 0.005 0.020
C1 C6 C5 N3 #11 3 2 2 45 3.641 0.006 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2234
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #12 C2 #13 O2 7 3 1 6 0 23.167 -0.360 -0.395 0.730 -0.139
O1 C1 #12 C2 #13 C3 7 3 1 1 0 145.399 0.319 0.825 0.139 0.325
O1 C1 #12 C2 #13 C10 7 3 1 1 0 -90.271 0.714 0.825 0.139 0.325
O1 C1 #12 C6 #17 N3 7 3 2 45 1 13.869 0.144 0.000 2.500 0.000
O1 C1 #12 C6 #17 C5 7 3 2 2 1 -170.272 0.059 0.362 1.978 0.000
O2 C2 #13 C1 #12 C6 6 1 3 2 2 -157.840 0.176 0.000 0.500 0.350
O2 C2 #13 C3 #14 N1 6 1 1 45 0 51.263 0.015 0.000 0.000 0.300
O2 C2 #13 C3 #14 C4 6 1 1 1 0 173.086 0.038 -0.688 1.757 0.477
O2 C2 #13 C3 #14 H3 6 1 1 5 0 -61.209 0.339 -0.654 1.072 0.279
O2 C2 #13 C10 #21 H101 6 1 1 5 0 -46.382 0.043 -0.654 1.072 0.279
O2 C2 #13 C10 #21 H102 6 1 1 5 0 -165.744 0.092 -0.654 1.072 0.279
O2 C2 #13 C10 #21 H103 6 1 1 5 0 71.390 0.556 -0.654 1.072 0.279
O3 N1 #9 C3 #14 C2 32 45 1 1 0 67.174 0.003 0.000 0.000 0.100
O3 N1 #9 C3 #14 C4 32 45 1 1 0 -57.070 0.001 0.000 0.000 0.100
O3 N1 #9 C3 #14 H3 32 45 1 5 0 -176.709 0.001 0.000 0.000 0.125
O4 N1 #9 C3 #14 C2 32 45 1 1 0 -114.237 0.098 0.000 0.000 0.100
O4 N1 #9 C3 #14 C4 32 45 1 1 0 121.518 0.100 0.000 0.000 0.100
O4 N1 #9 C3 #14 H3 32 45 1 5 0 1.880 0.125 0.000 0.000 0.125
O5 N2 #10 C4 #15 C3 32 45 1 1 0 -55.456 0.001 0.000 0.000 0.100
O5 N2 #10 C4 #15 C5 32 45 1 2 0 -177.727 0.000 0.000 0.000 0.100
O5 N2 #10 C4 #15 C7 32 45 1 22 0 61.643 0.000 0.000 0.000 0.100
O6 N2 #10 C4 #15 C3 32 45 1 1 0 126.070 0.097 0.000 0.000 0.100
O6 N2 #10 C4 #15 C5 32 45 1 2 0 3.799 0.099 0.000 0.000 0.100
O6 N2 #10 C4 #15 C7 32 45 1 22 0 -116.832 0.099 0.000 0.000 0.100
O7 N3 #11 C6 #17 C1 32 45 2 3 2 -128.933 1.089 0.000 1.800 0.000
O7 N3 #11 C6 #17 C5 32 45 2 2 0 54.978 1.483 0.000 2.212 0.000
O8 N3 #11 C6 #17 C1 32 45 2 3 2 55.477 1.222 0.000 1.800 0.000
O8 N3 #11 C6 #17 C5 32 45 2 2 0 -120.612 1.638 0.000 2.212 0.000
N1 C3 #14 C2 #13 C1 45 1 1 3 0 -71.532 0.027 0.000 0.000 0.300
N1 C3 #14 C2 #13 C10 45 1 1 1 0 167.207 0.032 0.000 0.000 0.300
N1 C3 #14 C4 #15 N2 45 1 1 45 0 -39.918 0.076 0.000 0.000 0.300
N1 C3 #14 C4 #15 C5 45 1 1 2 0 80.672 0.080 0.000 0.000 0.300
N1 C3 #14 C4 #15 C7 45 1 1 22 0 -153.258 0.125 0.000 0.000 0.300
N2 C4 #15 C3 #14 C2 45 1 1 1 0 -159.929 0.075 0.000 0.000 0.300
N2 C4 #15 C3 #14 H3 45 1 1 5 0 75.291 0.046 0.000 0.000 0.300
N2 C4 #15 C5 #16 C6 45 1 2 2 0 133.461 -0.573 0.000 0.000 -0.650
N2 C4 #15 C5 #16 H5 45 1 2 5 0 -47.563 0.000 0.000 0.000 0.000
N2 C4 #15 C7 #18 C8 45 1 22 22 0 62.318 0.001 0.000 0.000 0.236
N2 C4 #15 C7 #18 C9 45 1 22 22 0 134.147 0.205 0.000 0.000 0.236
N2 C4 #15 C7 #18 H7 45 1 22 5 0 -76.325 0.041 0.000 0.000 0.236
N3 C6 #17 C1 #12 C2 45 2 3 1 1 -165.088 0.166 0.000 2.500 0.000
N3 C6 #17 C5 #16 C4 45 2 2 1 0 176.342 0.049 0.000 12.000 0.000
N3 C6 #17 C5 #16 H5 45 2 2 5 0 -2.609 0.025 0.000 12.000 0.000
C1 C2 #13 O2 #2 H2 3 1 6 21 0 -31.977 -1.865 -1.652 -1.660 0.283
C1 C2 #13 C3 #14 C4 3 1 1 1 0 50.291 -0.029 0.066 -0.156 0.143
C1 C2 #13 C3 #14 H3 3 1 1 5 0 175.996 0.000 -0.256 0.058 0.000
C1 C2 #13 C10 #21 H101 3 1 1 5 0 71.037 -0.118 -0.256 0.058 0.000
C1 C2 #13 C10 #21 H102 3 1 1 5 0 -48.325 -0.181 -0.256 0.058 0.000
C1 C2 #13 C10 #21 H103 3 1 1 5 0 -171.191 0.000 -0.256 0.058 0.000
C1 C6 #17 C5 #16 C4 3 2 2 1 0 0.465 0.001 0.000 12.000 0.000
C1 C6 #17 C5 #16 H5 3 2 2 5 0 -178.485 0.008 0.000 12.000 0.000
C2 C1 #12 C6 #17 C5 1 3 2 2 1 10.772 -0.717 -0.325 1.553 -0.487
C2 C3 #14 C4 #15 C5 1 1 1 2 0 -39.339 0.069 -0.295 0.438 0.584
C2 C3 #14 C4 #15 C7 1 1 1 22 0 86.731 0.124 0.000 0.000 0.300
C3 C2 #13 O2 #2 H2 1 1 6 21 0 -155.529 0.131 0.000 0.270 0.237
C3 C2 #13 C1 #12 C6 1 1 3 2 2 -35.609 0.294 0.000 0.500 0.350
C3 C2 #13 C10 #21 H101 1 1 1 5 0 -165.283 0.007 0.639 -0.630 0.264
C3 C2 #13 C10 #21 H102 1 1 1 5 0 75.355 -0.149 0.639 -0.630 0.264
C3 C2 #13 C10 #21 H103 1 1 1 5 0 -47.511 0.220 0.639 -0.630 0.264
C3 C4 #15 C5 #16 C6 1 1 2 2 0 14.008 -1.020 -0.494 0.274 -0.630
C3 C4 #15 C5 #16 H5 1 1 2 5 0 -167.017 0.041 0.075 0.000 0.358
C3 C4 #15 C7 #18 C8 1 1 22 22 0 177.629 0.001 0.000 0.000 0.236
C3 C4 #15 C7 #18 C9 1 1 22 22 0 -110.542 0.222 0.000 0.000 0.236
C3 C4 #15 C7 #18 H7 1 1 22 5 0 38.986 0.065 0.000 0.000 0.236
C4 C3 #14 C2 #13 C10 1 1 1 1 0 -70.969 0.704 0.103 0.681 0.332
C4 C7 #18 C8 #19 C9 1 22 22 22 0 114.530 0.231 0.000 0.000 0.236
C4 C7 #18 C8 #19 H81 1 22 22 5 0 7.553 0.227 0.000 0.000 0.236
C4 C7 #18 C8 #19 H82 1 22 22 5 0 -137.511 0.190 0.000 0.000 0.236
C4 C7 #18 C9 #20 C8 1 22 22 22 0 -108.386 0.215 0.000 0.000 0.236
C4 C7 #18 C9 #20 H91 1 22 22 5 0 144.404 0.152 0.000 0.000 0.236
C4 C7 #18 C9 #20 H92 1 22 22 5 0 -3.212 0.234 0.000 0.000 0.236
C5 C4 #15 C3 #14 H3 2 1 1 5 0 -164.119 -0.001 0.321 -0.411 0.144
C5 C4 #15 C7 #18 C8 2 1 22 22 0 -56.393 0.002 0.000 0.000 0.236
C5 C4 #15 C7 #18 C9 2 1 22 22 0 15.436 0.200 0.000 0.000 0.236
C5 C4 #15 C7 #18 H7 2 1 22 5 0 164.964 0.035 0.000 0.000 0.236
C6 C1 #12 C2 #13 C10 2 3 1 1 2 88.721 0.663 0.000 0.500 0.350
C6 C5 #16 C4 #15 C7 2 2 1 22 0 -110.839 -0.613 0.000 0.000 -0.650
C7 C4 #15 C3 #14 H3 22 1 1 5 0 -38.049 0.089 0.000 0.000 0.300
C7 C4 #15 C5 #16 H5 22 1 2 5 0 68.137 0.000 0.000 0.000 0.000
C7 C8 #19 C9 #20 H91 22 22 22 5 0 108.282 0.214 0.000 0.000 0.236
C7 C8 #19 C9 #20 H92 22 22 22 5 0 -112.922 0.228 0.000 0.000 0.236
C7 C9 #20 C8 #19 H81 22 22 22 5 0 110.866 0.223 0.000 0.000 0.236
C7 C9 #20 C8 #19 H82 22 22 22 5 0 -107.924 0.213 0.000 0.000 0.236
C8 C7 #18 C9 #20 H91 22 22 22 5 0 -107.210 0.211 0.000 0.000 0.236
C8 C7 #18 C9 #20 H92 22 22 22 5 0 105.174 0.202 0.000 0.000 0.236
C8 C9 #20 C7 #18 H7 22 22 22 5 0 103.515 0.195 0.000 0.000 0.236
C9 C7 #18 C8 #19 H81 22 22 22 5 0 -106.977 0.210 0.000 0.000 0.236
C9 C7 #18 C8 #19 H82 22 22 22 5 0 107.959 0.213 0.000 0.000 0.236
C9 C8 #19 C7 #18 H7 22 22 22 5 0 -107.852 0.213 0.000 0.000 0.236
C10 C2 #13 O2 #2 H2 1 1 6 21 0 83.333 0.344 0.000 0.270 0.237
C10 C2 #13 C3 #14 H3 1 1 1 5 0 54.736 0.089 0.639 -0.630 0.264
H7 C7 #18 C8 #19 H81 5 22 22 5 0 145.172 0.148 0.000 0.000 0.236
H7 C7 #18 C8 #19 H82 5 22 22 5 0 0.108 0.236 0.000 0.000 0.236
H7 C7 #18 C9 #20 H91 5 22 22 5 0 -3.695 0.234 0.000 0.000 0.236
H7 C7 #18 C9 #20 H92 5 22 22 5 0 -151.311 0.110 0.000 0.000 0.236
H81 C8 #19 C9 #20 H91 5 22 22 5 0 -140.852 0.172 0.000 0.000 0.236
H81 C8 #19 C9 #20 H92 5 22 22 5 0 -2.056 0.235 0.000 0.000 0.236
H82 C8 #19 C9 #20 H91 5 22 22 5 0 0.358 0.236 0.000 0.000 0.236
H82 C8 #19 C9 #20 H92 5 22 22 5 0 139.154 0.181 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 12.1045
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.267 36.068 88.342 -52.273 -28.710 5.908
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.714 0.829 1.659 -0.830 34.920 3.526 0.076
O3 #3 O1 #1 3.520 -0.076 0.087 -0.163 27.567 3.559 0.076
O3 #3 O2 #2 3.287 -0.041 0.230 -0.271 35.189 3.590 0.076
O4 #4 O2 #2 3.223 -0.016 0.292 -0.307 35.874 3.590 0.076
O5 #5 O3 #3 3.662 -0.076 0.066 -0.141 24.189 3.620 0.076
O5 #5 O4 #4 3.154 0.044 0.418 -0.374 28.027 3.620 0.076
O6 #6 O3 #3 3.307 -0.038 0.237 -0.275 26.748 3.620 0.076
O6 #6 O4 #4 4.101 -0.052 0.015 -0.067 21.633 3.620 0.076
O7 #7 O1 #1 3.788 -0.067 0.034 -0.101 25.645 3.559 0.076
O8 #8 O1 #1 2.989 0.166 0.638 -0.472 32.392 3.559 0.076
N1 #9 O1 #1 3.875 -0.066 0.053 -0.119 -38.571 3.805 0.067
N1 #9 O2 #2 2.747 1.840 3.013 -1.173 -48.432 3.827 0.069
N1 #9 O5 #5 3.010 0.604 1.295 -0.690 -45.130 3.850 0.070
N1 #9 O6 #6 3.427 -0.001 0.298 -0.299 -39.725 3.850 0.070
N2 #10 O3 #3 3.056 0.476 1.102 -0.627 -44.468 3.850 0.070
N2 #10 O4 #4 3.342 0.049 0.400 -0.351 -40.710 3.850 0.070
N2 #10 N1 #9 2.741 3.439 5.170 -1.731 57.090 4.028 0.072
N3 #11 O1 #1 2.859 1.021 1.876 -0.855 -40.781 3.805 0.067
N3 #11 O3 #3 4.083 -0.062 0.033 -0.095 -34.909 3.850 0.070
C1 #12 O3 #3 2.866 1.069 1.951 -0.882 -29.290 3.823 0.068
C1 #12 O4 #4 4.179 -0.055 0.021 -0.076 -20.194 3.823 0.068
C1 #12 O7 #7 3.467 -0.027 0.232 -0.258 -18.214 3.823 0.068
C1 #12 O8 #8 2.920 0.829 1.611 -0.782 -21.566 3.823 0.068
C1 #12 N1 #9 3.061 0.846 1.645 -0.799 31.666 4.006 0.070
C1 #12 N2 #10 4.276 -0.061 0.030 -0.091 30.362 4.006 0.070
C2 #13 O3 #3 2.920 0.755 1.510 -0.754 -14.868 3.795 0.069
C2 #13 O4 #4 3.336 0.021 0.341 -0.320 -13.043 3.795 0.069
C2 #13 O5 #5 4.398 -0.042 0.010 -0.052 -13.239 3.795 0.069
C2 #13 O8 #8 4.275 -0.049 0.015 -0.063 -13.616 3.795 0.069
C2 #13 N2 #10 3.902 -0.069 0.091 -0.160 17.187 3.984 0.070
C2 #13 N3 #11 3.869 -0.068 0.101 -0.169 18.109 3.984 0.070
C3 #14 O1 #1 3.624 -0.064 0.101 -0.165 -9.280 3.747 0.067
C3 #14 O5 #5 2.869 0.966 1.811 -0.845 -10.657 3.795 0.069
C3 #14 O6 #6 3.488 -0.041 0.199 -0.239 -8.792 3.795 0.069
C3 #14 N3 #11 4.334 -0.057 0.023 -0.080 15.205 3.984 0.070
C4 #15 O1 #1 4.222 -0.047 0.014 -0.061 -20.974 3.747 0.067
C4 #15 O2 #2 3.835 -0.067 0.055 -0.122 -20.634 3.771 0.068
C4 #15 O3 #3 2.906 0.809 1.586 -0.778 -20.738 3.795 0.069
C4 #15 O4 #4 3.447 -0.029 0.229 -0.258 -17.531 3.795 0.069
C4 #15 O7 #7 4.332 -0.046 0.012 -0.058 -18.654 3.795 0.069
C4 #15 N3 #11 3.833 -0.066 0.114 -0.180 25.374 3.984 0.070
C4 #15 C1 #12 3.003 0.913 1.727 -0.814 19.099 3.961 0.068
C5 #16 O1 #1 3.598 -0.035 0.176 -0.212 11.216 3.916 0.061
C5 #16 O2 #2 4.253 -0.052 0.023 -0.075 15.124 3.936 0.063
C5 #16 O3 #3 3.033 0.741 1.460 -0.719 16.143 3.955 0.064
C5 #16 O4 #4 4.394 -0.048 0.016 -0.065 11.200 3.955 0.064
C5 #16 O5 #5 3.661 -0.043 0.170 -0.213 10.057 3.955 0.064
C5 #16 O6 #6 2.690 3.082 4.629 -1.548 13.624 3.955 0.064
C5 #16 O7 #7 2.842 1.701 2.791 -1.090 12.907 3.955 0.064
C5 #16 O8 #8 3.292 0.175 0.599 -0.424 11.168 3.955 0.064
C5 #16 N1 #9 3.235 0.548 1.207 -0.659 -17.474 4.115 0.069
C5 #16 C2 #13 2.924 1.782 2.918 -1.136 -8.229 4.075 0.067
C6 #17 O2 #2 3.756 -0.057 0.113 -0.170 -9.736 3.936 0.063
C6 #17 O3 #3 3.016 0.802 1.547 -0.745 -12.324 3.955 0.064
C6 #17 O6 #6 3.830 -0.062 0.097 -0.159 -9.737 3.955 0.064
C6 #17 N1 #9 3.432 0.179 0.629 -0.450 16.688 4.115 0.069
C6 #17 N2 #10 3.678 -0.008 0.280 -0.288 11.691 4.115 0.069
C6 #17 C3 #14 2.898 1.979 3.184 -1.205 4.441 4.075 0.067
C7 #18 O3 #3 4.417 -0.043 0.010 -0.053 7.538 3.823 0.068
C7 #18 O5 #5 2.855 1.125 2.030 -0.904 8.694 3.823 0.068
C7 #18 O6 #6 3.371 0.015 0.324 -0.310 7.382 3.823 0.068
C7 #18 N1 #9 3.835 -0.064 0.122 -0.186 -9.998 4.006 0.070
C7 #18 C1 #12 3.992 -0.068 0.066 -0.134 -7.924 3.984 0.068
C7 #18 C2 #13 3.358 0.115 0.512 -0.397 -4.860 3.961 0.068
C7 #18 C6 #17 3.559 0.044 0.378 -0.334 -2.944 4.095 0.067
C8 #19 O5 #5 3.540 -0.046 0.180 -0.226 9.621 3.823 0.068
C8 #19 O6 #6 3.615 -0.058 0.138 -0.197 9.422 3.823 0.068
C8 #19 N2 #10 3.095 0.724 1.469 -0.745 -12.668 4.006 0.070
C8 #19 C3 #14 3.984 -0.068 0.063 -0.131 -2.966 3.961 0.068
C8 #19 C5 #16 3.189 0.615 1.293 -0.678 4.432 4.095 0.067
C8 #19 C6 #17 4.335 -0.060 0.032 -0.092 -3.314 4.095 0.067
C9 #20 O5 #5 4.325 -0.047 0.014 -0.061 7.895 3.823 0.068
C9 #20 N2 #10 3.790 -0.060 0.141 -0.201 -10.374 4.006 0.070
C9 #20 N3 #11 4.639 -0.043 0.010 -0.053 -11.837 4.006 0.070
C9 #20 C1 #12 4.350 -0.055 0.022 -0.076 -7.466 3.984 0.068
C9 #20 C2 #13 3.995 -0.067 0.061 -0.128 -5.598 3.961 0.068
C9 #20 C3 #14 3.701 -0.052 0.159 -0.211 -3.190 3.961 0.068
C9 #20 C5 #16 3.026 1.261 2.209 -0.948 4.667 4.095 0.067
C9 #20 C6 #17 3.795 -0.046 0.174 -0.220 -3.779 4.095 0.067
C10 #21 O1 #1 3.182 0.106 0.491 -0.385 0.000 3.747 0.067
C10 #21 N1 #9 3.845 -0.066 0.110 -0.176 0.000 3.984 0.070
C10 #21 N3 #11 4.426 -0.052 0.018 -0.070 0.000 3.984 0.070
C10 #21 C4 #15 3.225 0.261 0.758 -0.497 0.000 3.938 0.068
C10 #21 C5 #16 3.574 0.024 0.337 -0.312 0.000 4.075 0.067
C10 #21 C6 #17 3.296 0.325 0.853 -0.528 0.000 4.075 0.067
C10 #21 C7 #18 3.272 0.217 0.686 -0.469 0.000 3.961 0.068
C10 #21 C8 #19 4.562 -0.043 0.011 -0.054 0.000 3.961 0.068
C10 #21 C9 #20 3.435 0.050 0.393 -0.343 0.000 3.961 0.068
H2 #22 O1 #1 2.220 -0.008 0.063 -0.071 -33.357 2.443 0.019
H2 #22 N1 #9 3.474 -0.031 0.019 -0.050 30.143 3.321 0.034
H2 #22 C1 #12 2.411 0.706 1.204 -0.498 20.021 3.299 0.033
H2 #22 C3 #14 3.243 -0.033 0.038 -0.071 7.267 3.276 0.033
H2 #22 C10 #21 2.688 0.122 0.361 -0.239 0.000 3.276 0.033
H3 #23 O2 #2 2.696 0.164 0.439 -0.275 0.000 3.325 0.035
H3 #23 O3 #3 3.198 -0.030 0.066 -0.097 0.000 3.368 0.034
H3 #23 O4 #4 2.356 1.226 1.918 -0.692 0.000 3.368 0.034
H3 #23 O5 #5 2.787 0.107 0.343 -0.236 0.000 3.368 0.034
H3 #23 N2 #10 2.900 0.200 0.455 -0.254 0.000 3.667 0.028
H3 #23 C1 #12 3.499 -0.026 0.044 -0.070 0.000 3.633 0.027
H3 #23 C5 #16 3.507 -0.016 0.066 -0.082 0.000 3.793 0.025
H3 #23 C6 #17 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025
H3 #23 C7 #18 2.653 0.598 1.017 -0.419 0.000 3.633 0.027
H3 #23 C9 #20 3.901 -0.023 0.011 -0.034 0.000 3.633 0.027
H3 #23 C10 #21 2.771 0.305 0.611 -0.306 0.000 3.599 0.028
H5 #24 O6 #6 2.530 0.525 0.964 -0.439 -10.038 3.368 0.034
H5 #24 O7 #7 2.670 0.239 0.550 -0.311 -9.523 3.368 0.034
H5 #24 O8 #8 3.503 -0.033 0.021 -0.053 -7.291 3.368 0.034
H5 #24 N2 #10 2.774 0.386 0.724 -0.338 10.582 3.667 0.028
H5 #24 N3 #11 2.578 0.936 1.475 -0.540 11.878 3.667 0.028
H5 #24 C1 #12 3.468 -0.025 0.049 -0.074 5.252 3.633 0.027
H5 #24 C3 #14 3.551 -0.028 0.033 -0.061 2.492 3.599 0.028
H5 #24 C7 #18 2.971 0.109 0.312 -0.203 -2.412 3.633 0.027
H5 #24 C8 #19 3.063 0.054 0.221 -0.167 -3.201 3.633 0.027
H5 #24 C9 #20 3.214 0.004 0.126 -0.122 -3.053 3.633 0.027
H7 #25 O5 #5 2.761 0.130 0.381 -0.251 -6.143 3.368 0.034
H7 #25 N1 #9 3.932 -0.024 0.011 -0.035 6.670 3.667 0.028
H7 #25 N2 #10 2.843 0.272 0.561 -0.289 6.886 3.667 0.028
H7 #25 C2 #13 3.572 -0.028 0.031 -0.059 3.126 3.599 0.028
H7 #25 C3 #14 2.655 0.540 0.941 -0.402 2.211 3.599 0.028
H7 #25 C5 #16 3.498 -0.015 0.068 -0.083 -2.023 3.793 0.025
H7 #25 C10 #21 3.386 -0.023 0.060 -0.084 0.000 3.599 0.028
H7 #25 H3 #23 2.294 0.224 0.454 -0.230 0.000 2.970 0.022
H81 #26 O6 #6 3.199 -0.030 0.066 -0.096 -5.314 3.368 0.034
H81 #26 N2 #10 3.069 0.066 0.243 -0.176 8.516 3.667 0.028
H81 #26 C4 #15 2.895 0.151 0.382 -0.231 4.003 3.599 0.028
H81 #26 C5 #16 3.006 0.171 0.393 -0.222 -3.132 3.793 0.025
H81 #26 H5 #24 2.520 0.036 0.161 -0.126 1.938 2.970 0.022
H81 #26 H7 #25 3.117 -0.020 0.012 -0.031 0.787 2.970 0.022
H82 #27 N2 #10 3.720 -0.027 0.023 -0.050 7.045 3.667 0.028
H82 #27 C4 #15 3.543 -0.028 0.034 -0.062 3.281 3.599 0.028
H82 #27 H7 #25 2.474 0.058 0.199 -0.142 0.987 2.970 0.022
H91 #28 C4 #15 3.608 -0.028 0.027 -0.055 3.223 3.599 0.028
H91 #28 C5 #16 4.044 -0.022 0.011 -0.032 -2.337 3.793 0.025
H91 #28 C10 #21 3.593 -0.028 0.029 -0.057 0.000 3.599 0.028
H91 #28 H7 #25 2.520 0.035 0.161 -0.126 0.969 2.970 0.022
H91 #28 H81 #26 3.093 -0.020 0.013 -0.033 0.792 2.970 0.022
H91 #28 H82 #27 2.506 0.042 0.172 -0.130 0.975 2.970 0.022
H92 #29 N3 #11 3.846 -0.026 0.015 -0.041 7.123 3.667 0.028
H92 #29 C4 #15 2.993 0.077 0.263 -0.186 3.874 3.599 0.028
H92 #29 C5 #16 2.732 0.630 1.040 -0.410 -3.440 3.793 0.025
H92 #29 C6 #17 3.266 0.025 0.155 -0.130 2.191 3.793 0.025
H92 #29 C10 #21 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H92 #29 H5 #24 2.827 -0.019 0.040 -0.060 1.731 2.970 0.022
H92 #29 H81 #26 2.498 0.045 0.178 -0.133 0.977 2.970 0.022
H92 #29 H82 #27 3.083 -0.020 0.013 -0.034 0.795 2.970 0.022
H101 #30 O1 #1 3.095 -0.030 0.075 -0.106 0.000 3.280 0.036
H101 #30 O2 #2 2.490 0.559 1.018 -0.459 0.000 3.325 0.035
H101 #30 C1 #12 2.811 0.278 0.567 -0.290 0.000 3.633 0.027
H101 #30 C3 #14 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H101 #30 C6 #17 3.860 -0.024 0.020 -0.044 0.000 3.793 0.025
H101 #30 H2 #22 2.464 0.004 0.099 -0.095 0.000 2.792 0.021
H102 #31 O1 #1 3.468 -0.033 0.018 -0.050 0.000 3.280 0.036
H102 #31 O2 #2 3.317 -0.035 0.036 -0.072 0.000 3.325 0.035
H102 #31 C1 #12 2.658 0.585 0.999 -0.414 0.000 3.633 0.027
H102 #31 C3 #14 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H102 #31 C4 #15 3.086 0.033 0.185 -0.153 0.000 3.599 0.028
H102 #31 C5 #16 3.189 0.052 0.204 -0.152 0.000 3.793 0.025
H102 #31 C6 #17 3.017 0.161 0.378 -0.217 0.000 3.793 0.025
H102 #31 C7 #18 2.874 0.197 0.448 -0.251 0.000 3.633 0.027
H102 #31 C8 #19 3.909 -0.023 0.011 -0.034 0.000 3.633 0.027
H102 #31 C9 #20 2.614 0.715 1.176 -0.461 0.000 3.633 0.027
H102 #31 H91 #28 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022
H102 #31 H92 #29 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H103 #32 O2 #2 2.699 0.161 0.434 -0.273 0.000 3.325 0.035
H103 #32 C1 #12 3.446 -0.024 0.054 -0.078 0.000 3.633 0.027
H103 #32 C3 #14 2.736 0.364 0.695 -0.331 0.000 3.599 0.028
H103 #32 C4 #15 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H103 #32 C7 #18 3.224 0.001 0.121 -0.119 0.000 3.633 0.027
H103 #32 C9 #20 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027
H103 #32 H3 #23 2.491 0.049 0.184 -0.135 0.000 2.970 0.022
H103 #32 H7 #25 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,6-DIMETHYL-3H-PYRAZOLO(1,5-D)TETRAZOLE-7-CARBOXYLIC ACID 981051407
New Structure Name/Conformational Index: CIPVOM
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N11 #1 N=N N21 #2 N=N N31 #3 NN=N N41 #4 NPYL
N51 #5 N5A C61 #6 C5B C71 #7 C5B C711 #8 C5A
C311 #9 CR C611 #10 CR O721 #11 O=CO C731 #12 COO
O741 #13 OC=O C751 #14 CR C761 #15 CR H311 #16 HC
H321 #17 HC H331 #18 HC H611 #19 HC H621 #20 HC
H631 #21 HC H751 #22 HC H752 #23 HC H761 #24 HC
H762 #25 HC H763 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N11 #1 9 N21 #2 9 N31 #3 10 N41 #4 39
N51 #5 65 C61 #6 64 C71 #7 64 C711 #8 63
C311 #9 1 C611 #10 1 O721 #11 7 C731 #12 3
O741 #13 6 C751 #14 1 C761 #15 1 H311 #16 5
H321 #17 5 H331 #18 5 H611 #19 5 H621 #20 5
H631 #21 5 H751 #22 5 H752 #23 5 H761 #24 5
H762 #25 5 H763 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N11 #1 0.000 N21 #2 0.000 N31 #3 0.000 N41 #4 0.000
N51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C711 #8 0.000
C311 #9 0.000 C611 #10 0.000 O721 #11 0.000 C731 #12 0.000
O741 #13 0.000 C751 #14 0.000 C761 #15 0.000 H311 #16 0.000
H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000
H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000
H762 #25 0.000 H763 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N11 #1 -0.126 N21 #2 -0.062 N31 #3 -0.378 N41 #4 0.710
N51 #5 -0.707 C61 #6 0.108 C71 #7 -0.086 C711 #8 -0.026
C311 #9 0.300 C611 #10 0.181 O721 #11 -0.570 C731 #12 0.806
O741 #13 -0.430 C751 #14 0.280 C761 #15 0.000 H311 #16 0.000
H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000
H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000
H762 #25 0.000 H763 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.84099
Bond Stretching 2.75460
Angle Bending 18.17839
Out-of-Plane Bending -1.89251
Stretch-Bend -0.39992
Bond Torsion
Rotatable Bonds -2.10139
Ring Bonds 2.03801
Total Torsion -0.06338
Nonbonded
vdW Repulsion 27.41518
vdW Attraction -18.65800
Net vdW 8.75719
Electrostatic -30.17536
RMS gradient = 2.47E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N11 #1 N21 #2 9 9 0 1.279 1.243 0.036 0.615 7.256
N11 #1 C711 #8 9 63 1 1.351 1.345 0.006 0.018 6.824
N21 #2 N31 #3 9 10 0 1.406 1.347 0.059 0.985 4.480
N31 #3 N41 #4 10 39 0 1.340 1.352 -0.012 0.047 4.382
N31 #3 C311 #9 10 1 0 1.439 1.436 0.003 0.003 4.664
N41 #4 N51 #5 39 65 0 1.324 1.339 -0.015 0.093 5.513
N41 #4 C711 #8 39 63 0 1.335 1.364 -0.029 0.392 6.301
N51 #5 C61 #6 65 64 0 1.350 1.335 0.015 0.137 8.258
C61 #6 C71 #7 64 64 0 1.442 1.418 0.024 0.170 4.313
C61 #6 C611 #10 64 1 0 1.486 1.469 0.017 0.094 4.518
C71 #7 C711 #8 64 63 0 1.372 1.377 -0.005 0.012 7.118
C71 #7 C731 #12 64 3 1 1.443 1.431 0.012 0.057 5.288
C311 #9 H311 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C311 #9 H321 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C311 #9 H331 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C611 #10 H611 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C611 #10 H621 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C611 #10 H631 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
O721 #11 C731 #12 7 3 0 1.225 1.222 0.003 0.008 12.950
C731 #12 O741 #13 3 6 0 1.363 1.355 0.008 0.026 5.801
O741 #13 C751 #14 6 1 0 1.432 1.418 0.014 0.067 5.047
C751 #14 C761 #15 1 1 0 1.516 1.508 0.008 0.020 4.258
C751 #14 H751 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C751 #14 H752 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C761 #15 H761 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C761 #15 H762 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C761 #15 H763 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.7546
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N21 N11 #1 C711 9 9 63 1 108.199 112.325 -4.126 0.507 1.320
N11 N21 #2 N31 9 9 10 0 108.828 109.154 -0.326 0.004 1.518
N21 N31 #3 N41 9 10 39 0 105.893 115.309 -9.416 2.713 1.310
N21 N31 #3 C311 9 10 1 0 116.788 117.005 -0.217 0.001 1.132
N41 N31 #3 C311 39 10 1 0 122.332 120.838 1.494 0.051 1.060
N31 N41 #4 N51 10 39 65 0 135.610 124.961 10.649 2.573 1.118
N31 N41 #4 C711 10 39 63 0 107.482 119.788 -12.306 3.998 1.109
N51 N41 #4 C711 65 39 63 0 116.848 112.087 4.761 0.617 1.284
N41 N51 #5 C61 39 65 64 0 101.601 101.550 0.051 0.000 1.738
N51 C61 #6 C71 65 64 64 0 112.362 113.570 -1.208 0.030 0.916
N51 C61 #6 C611 65 64 1 0 120.039 120.640 -0.601 0.008 0.963
C71 C61 #6 C611 64 64 1 0 127.599 128.061 -0.462 0.004 0.766
C61 C71 #7 C711 64 64 63 0 102.976 108.239 -5.263 0.545 0.866
C61 C71 #7 C731 64 64 3 1 128.804 128.286 0.518 0.005 0.774
C711 C71 #7 C731 63 64 3 1 128.220 124.890 3.330 0.197 0.828
N11 C711 #8 N41 9 63 39 1 109.255 121.741 -12.486 3.968 1.068
N11 C711 #8 C71 9 63 64 1 144.533 134.237 10.296 1.734 0.804
N41 C711 #8 C71 39 63 64 0 106.212 107.255 -1.043 0.020 0.813
N31 C311 #9 H311 10 1 5 0 109.714 107.646 2.068 0.068 0.740
N31 C311 #9 H321 10 1 5 0 109.073 107.646 1.427 0.033 0.740
N31 C311 #9 H331 10 1 5 0 109.400 107.646 1.754 0.049 0.740
H311 C311 #9 H321 5 1 5 0 109.786 108.836 0.950 0.010 0.516
H311 C311 #9 H331 5 1 5 0 109.903 108.836 1.067 0.013 0.516
H321 C311 #9 H331 5 1 5 0 108.945 108.836 0.109 0.000 0.516
C61 C611 #10 H611 64 1 5 0 110.398 110.457 -0.059 0.000 0.622
C61 C611 #10 H621 64 1 5 0 110.405 110.457 -0.052 0.000 0.622
C61 C611 #10 H631 64 1 5 0 111.484 110.457 1.027 0.014 0.622
H611 C611 #10 H621 5 1 5 0 108.642 108.836 -0.194 0.000 0.516
H611 C611 #10 H631 5 1 5 0 107.906 108.836 -0.930 0.010 0.516
H621 C611 #10 H631 5 1 5 0 107.905 108.836 -0.931 0.010 0.516
C71 C731 #12 O721 64 3 7 1 122.907 124.133 -1.226 0.036 1.071
C71 C731 #12 O741 64 3 6 1 112.877 111.993 0.884 0.022 1.267
O721 C731 #12 O741 7 3 6 0 124.216 124.425 -0.209 0.001 1.155
C731 O741 #13 C751 3 6 1 0 114.575 108.055 6.520 0.821 0.923
O741 C751 #14 C761 6 1 1 0 108.151 108.133 0.018 0.000 0.992
O741 C751 #14 H751 6 1 5 0 109.739 108.577 1.162 0.023 0.781
O741 C751 #14 H752 6 1 5 0 109.736 108.577 1.159 0.023 0.781
C761 C751 #14 H751 1 1 5 0 109.729 110.549 -0.820 0.009 0.636
C761 C751 #14 H752 1 1 5 0 109.732 110.549 -0.817 0.009 0.636
H751 C751 #14 H752 5 1 5 0 109.731 108.836 0.895 0.009 0.516
C751 C761 #15 H761 1 1 5 0 110.608 110.549 0.059 0.000 0.636
C751 C761 #15 H762 1 1 5 0 110.909 110.549 0.360 0.002 0.636
C751 C761 #15 H763 1 1 5 0 110.605 110.549 0.056 0.000 0.636
H761 C761 #15 H762 5 1 5 0 108.856 108.836 0.020 0.000 0.516
H761 C761 #15 H763 5 1 5 0 106.894 108.836 -1.942 0.043 0.516
H762 C761 #15 H763 5 1 5 0 108.857 108.836 0.021 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 18.1784
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N21 N11 #1 C711 9 9 63 2 108.199 -4.126 0.036 -0.110 0.300
C711 N11 #1 N21 63 9 9 2 108.199 -4.126 0.006 -0.019 0.300
N11 N21 #2 N31 9 9 10 0 108.828 -0.326 0.036 -0.009 0.300
N31 N21 #2 N11 10 9 9 0 108.828 -0.326 0.059 -0.014 0.300
N21 N31 #3 N41 9 10 39 0 105.893 -9.416 0.059 -0.415 0.300
N41 N31 #3 N21 39 10 9 0 105.893 -9.416 -0.012 0.085 0.300
N21 N31 #3 C311 9 10 1 0 116.788 -0.217 0.059 -0.010 0.300
C311 N31 #3 N21 1 10 9 0 116.788 -0.217 0.003 -0.001 0.300
N41 N31 #3 C311 39 10 1 0 122.332 1.494 -0.012 -0.014 0.300
C311 N31 #3 N41 1 10 39 0 122.332 1.494 0.003 0.004 0.300
N31 N41 #4 N51 10 39 65 0 135.610 10.649 -0.012 -0.096 0.300
N51 N41 #4 N31 65 39 10 0 135.610 10.649 -0.015 -0.121 0.300
N31 N41 #4 C711 10 39 63 0 107.482 -12.306 -0.012 0.111 0.300
C711 N41 #4 N31 63 39 10 0 107.482 -12.306 -0.029 0.265 0.300
N51 N41 #4 C711 65 39 63 0 116.848 4.761 -0.015 -0.091 0.506
C711 N41 #4 N51 63 39 65 0 116.848 4.761 -0.029 -0.253 0.741
N41 N51 #5 C61 39 65 64 0 101.601 0.051 -0.015 -0.001 0.528
C61 N51 #5 N41 64 65 39 0 101.601 0.051 0.015 0.001 0.644
N51 C61 #6 C71 65 64 64 0 112.362 -1.208 0.015 -0.019 0.403
C71 C61 #6 N51 64 64 65 0 112.362 -1.208 0.024 -0.006 0.079
N51 C61 #6 C611 65 64 1 0 120.039 -0.601 0.015 -0.007 0.300
C611 C61 #6 N51 1 64 65 0 120.039 -0.601 0.017 -0.008 0.300
C71 C61 #6 C611 64 64 1 0 127.599 -0.462 0.024 -0.008 0.300
C611 C61 #6 C71 1 64 64 0 127.599 -0.462 0.017 -0.006 0.300
C61 C71 #7 C711 64 64 63 0 102.976 -5.263 0.024 -0.010 0.030
C711 C71 #7 C61 63 64 64 0 102.976 -5.263 -0.005 0.013 0.206
C61 C71 #7 C731 64 64 3 1 128.804 0.518 0.024 0.009 0.300
C731 C71 #7 C61 3 64 64 1 128.804 0.518 0.012 0.005 0.300
C711 C71 #7 C731 63 64 3 1 128.220 3.330 -0.005 -0.012 0.300
C731 C71 #7 C711 3 64 63 1 128.220 3.330 0.012 0.031 0.300
N11 C711 #8 N41 9 63 39 1 109.255 -12.486 0.006 -0.057 0.300
N41 C711 #8 N11 39 63 9 1 109.255 -12.486 -0.029 0.269 0.300
N11 C711 #8 C71 9 63 64 1 144.533 10.296 0.006 0.047 0.300
C71 C711 #8 N11 64 63 9 1 144.533 10.296 -0.005 -0.037 0.300
N41 C711 #8 C71 39 63 64 0 106.212 -1.043 -0.029 0.032 0.422
C71 C711 #8 N41 64 63 39 0 106.212 -1.043 -0.005 0.005 0.409
N31 C311 #9 H311 10 1 5 0 109.714 2.068 0.003 0.004 0.261
H311 C311 #9 N31 5 1 10 0 109.714 2.068 0.001 0.000 0.043
N31 C311 #9 H321 10 1 5 0 109.073 1.427 0.003 0.003 0.261
H321 C311 #9 N31 5 1 10 0 109.073 1.427 0.001 0.000 0.043
N31 C311 #9 H331 10 1 5 0 109.400 1.754 0.003 0.004 0.261
H331 C311 #9 N31 5 1 10 0 109.400 1.754 0.001 0.000 0.043
H311 C311 #9 H321 5 1 5 0 109.786 0.950 0.001 0.000 0.115
H321 C311 #9 H311 5 1 5 0 109.786 0.950 0.001 0.000 0.115
H311 C311 #9 H331 5 1 5 0 109.903 1.067 0.001 0.000 0.115
H331 C311 #9 H311 5 1 5 0 109.903 1.067 0.001 0.000 0.115
H321 C311 #9 H331 5 1 5 0 108.945 0.109 0.001 0.000 0.115
H331 C311 #9 H321 5 1 5 0 108.945 0.109 0.001 0.000 0.115
C61 C611 #10 H611 64 1 5 0 110.398 -0.059 0.017 -0.001 0.300
H611 C611 #10 C61 5 1 64 0 110.398 -0.059 0.001 0.000 0.100
C61 C611 #10 H621 64 1 5 0 110.405 -0.052 0.017 -0.001 0.300
H621 C611 #10 C61 5 1 64 0 110.405 -0.052 0.001 0.000 0.100
C61 C611 #10 H631 64 1 5 0 111.484 1.027 0.017 0.013 0.300
H631 C611 #10 C61 5 1 64 0 111.484 1.027 0.002 0.001 0.100
H611 C611 #10 H621 5 1 5 0 108.642 -0.194 0.001 0.000 0.115
H621 C611 #10 H611 5 1 5 0 108.642 -0.194 0.001 0.000 0.115
H611 C611 #10 H631 5 1 5 0 107.906 -0.930 0.001 0.000 0.115
H631 C611 #10 H611 5 1 5 0 107.906 -0.930 0.002 -0.001 0.115
H621 C611 #10 H631 5 1 5 0 107.905 -0.931 0.001 0.000 0.115
H631 C611 #10 H621 5 1 5 0 107.905 -0.931 0.002 -0.001 0.115
C71 C731 #12 O721 64 3 7 2 122.907 -1.226 0.012 -0.011 0.300
O721 C731 #12 C71 7 3 64 2 122.907 -1.226 0.003 -0.003 0.300
C71 C731 #12 O741 64 3 6 2 112.877 0.884 0.012 0.008 0.300
O741 C731 #12 C71 6 3 64 2 112.877 0.884 0.008 0.005 0.300
O721 C731 #12 O741 7 3 6 0 124.216 -0.209 0.003 -0.001 0.578
O741 C731 #12 O721 6 3 7 0 124.216 -0.209 0.008 -0.002 0.494
C731 O741 #13 C751 3 6 1 0 114.575 6.520 0.008 0.033 0.252
C751 O741 #13 C731 1 6 3 0 114.575 6.520 0.014 -0.035 -0.153
O741 C751 #14 C761 6 1 1 0 108.151 0.018 0.014 0.000 0.417
C761 C751 #14 O741 1 1 6 0 108.151 0.018 0.008 0.000 0.173
O741 C751 #14 H751 6 1 5 0 109.739 1.162 0.014 0.018 0.436
H751 C751 #14 O741 5 1 6 0 109.739 1.162 0.003 0.000 0.013
O741 C751 #14 H752 6 1 5 0 109.736 1.159 0.014 0.018 0.436
H752 C751 #14 O741 5 1 6 0 109.736 1.159 0.003 0.000 0.013
C761 C751 #14 H751 1 1 5 0 109.729 -0.820 0.008 -0.004 0.227
H751 C751 #14 C761 5 1 1 0 109.729 -0.820 0.003 0.000 0.070
C761 C751 #14 H752 1 1 5 0 109.732 -0.817 0.008 -0.004 0.227
H752 C751 #14 C761 5 1 1 0 109.732 -0.817 0.003 0.000 0.070
H751 C751 #14 H752 5 1 5 0 109.731 0.895 0.003 0.001 0.115
H752 C751 #14 H751 5 1 5 0 109.731 0.895 0.003 0.001 0.115
C751 C761 #15 H761 1 1 5 0 110.608 0.059 0.008 0.000 0.227
H761 C761 #15 C751 5 1 1 0 110.608 0.059 0.002 0.000 0.070
C751 C761 #15 H762 1 1 5 0 110.909 0.360 0.008 0.002 0.227
H762 C761 #15 C751 5 1 1 0 110.909 0.360 0.001 0.000 0.070
C751 C761 #15 H763 1 1 5 0 110.605 0.056 0.008 0.000 0.227
H763 C761 #15 C751 5 1 1 0 110.605 0.056 0.002 0.000 0.070
H761 C761 #15 H762 5 1 5 0 108.856 0.020 0.002 0.000 0.115
H762 C761 #15 H761 5 1 5 0 108.856 0.020 0.001 0.000 0.115
H761 C761 #15 H763 5 1 5 0 106.894 -1.942 0.002 -0.001 0.115
H763 C761 #15 H761 5 1 5 0 106.894 -1.942 0.002 -0.001 0.115
H762 C761 #15 H763 5 1 5 0 108.857 0.021 0.001 0.000 0.115
H763 C761 #15 H762 5 1 5 0 108.857 0.021 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3999
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N21 N31 N41 C311 #9 9 10 39 1 34.968 -0.536 -0.020
N21 N31 C311 N41 #4 9 10 1 39 -38.132 -0.638 -0.020
N41 N31 C311 N21 #2 39 10 1 9 40.718 -0.727 -0.020
N31 N41 N51 C711 #8 10 39 65 63 2.889 0.004 0.020
N31 N41 C711 N51 #5 10 39 63 65 -2.119 0.002 0.020
N51 N41 C711 N31 #3 65 39 63 10 2.265 0.002 0.020
N51 C61 C71 C611 #10 65 64 64 1 -0.126 0.000 0.040
N51 C61 C611 C71 #7 65 64 1 64 0.135 0.000 0.040
C71 C61 C611 N51 #5 64 64 1 65 -0.147 0.000 0.040
C61 C71 C711 C731 #12 64 64 63 3 0.000 0.000 0.040
C61 C71 C731 C711 #8 64 64 3 63 0.000 0.000 0.040
C711 C71 C731 C61 #6 63 64 3 64 0.000 0.000 0.040
N11 C711 N41 C71 #7 9 63 39 64 -0.114 0.000 0.050
N11 C711 C71 N41 #4 9 63 64 39 0.185 0.000 0.050
N41 C711 C71 N11 #1 39 63 64 9 -0.112 0.000 0.050
C71 C731 O721 O741 #13 64 3 7 6 -0.074 0.000 0.127
C71 C731 O741 O721 #11 64 3 6 7 0.068 0.000 0.127
O721 C731 O741 C71 #7 7 3 6 64 -0.075 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.8925
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N11 N21 #2 N31 #3 N41 9 9 10 39 0 -6.087 0.067 0.000 6.000 0.000
N11 N21 #2 N31 #3 C311 9 9 10 1 0 -146.144 1.862 0.000 6.000 0.000
N11 C711 #8 N41 #4 N31 9 63 39 10 0 -2.226 0.006 0.000 4.000 0.000
N11 C711 #8 N41 #4 N51 9 63 39 65 0 -179.852 0.000 0.000 4.000 0.000
N11 C711 #8 C71 #7 C61 9 63 64 64 0 -179.932 0.000 0.000 7.000 0.000
N11 C711 #8 C71 #7 C731 9 63 64 3 0 0.109 0.000 0.000 7.000 0.000
N21 N11 #1 C711 #8 N41 9 9 63 39 1 -1.683 0.002 0.000 1.800 0.000
N21 N11 #1 C711 #8 C71 9 9 63 64 1 178.121 0.002 0.000 1.800 0.000
N21 N31 #3 N41 #4 N51 9 10 39 65 0 -178.133 0.000 0.000 0.000 0.000
N21 N31 #3 N41 #4 C711 9 10 39 63 0 4.897 0.000 0.000 0.000 0.000
N21 N31 #3 C311 #9 H311 9 10 1 5 0 67.511 0.011 0.000 0.000 0.300
N21 N31 #3 C311 #9 H321 9 10 1 5 0 -52.779 0.011 0.000 0.000 0.300
N21 N31 #3 C311 #9 H331 9 10 1 5 0 -171.853 0.013 0.000 0.000 0.300
N31 N21 #2 N11 #1 C711 10 9 9 63 0 4.751 0.082 0.000 12.000 0.000
N31 N41 #4 N51 #5 C61 10 39 65 64 0 -177.037 0.011 0.000 4.000 0.000
N31 N41 #4 C711 #8 C71 10 39 63 64 0 177.892 0.005 0.000 4.000 0.000
N41 N31 #3 C311 #9 H311 39 10 1 5 0 -65.538 0.006 0.000 0.000 0.300
N41 N31 #3 C311 #9 H321 39 10 1 5 0 174.172 0.007 0.000 0.000 0.300
N41 N31 #3 C311 #9 H331 39 10 1 5 0 55.097 0.005 0.000 0.000 0.300
N41 N51 #5 C61 #6 C71 39 65 64 64 0 0.176 0.000 0.000 7.000 0.000
N41 N51 #5 C61 #6 C611 39 65 64 1 0 -179.970 0.000 0.000 7.000 0.000
N41 C711 #8 C71 #7 C61 39 63 64 64 0 -0.125 0.000 0.000 7.000 0.000
N41 C711 #8 C71 #7 C731 39 63 64 3 0 179.915 0.000 0.000 7.000 0.000
N51 N41 #4 N31 #3 C311 65 39 10 1 0 -40.841 0.000 0.000 0.000 0.000
N51 N41 #4 C711 #8 C71 65 39 63 64 0 0.267 0.000 0.000 4.000 0.000
N51 C61 #6 C71 #7 C711 65 64 64 63 0 -0.034 0.000 0.000 7.000 0.000
N51 C61 #6 C71 #7 C731 65 64 64 3 0 179.925 0.000 0.000 7.000 0.000
N51 C61 #6 C611 #10 H611 65 64 1 5 0 120.042 0.000 0.000 0.000 0.000
N51 C61 #6 C611 #10 H621 65 64 1 5 0 -119.813 0.000 0.000 0.000 0.000
N51 C61 #6 C611 #10 H631 65 64 1 5 0 0.116 0.000 0.000 0.000 0.000
C61 N51 #5 N41 #4 C711 64 65 39 63 0 -0.275 0.000 0.000 4.000 0.000
C61 C71 #7 C731 #12 O721 64 64 3 7 1 0.143 0.000 0.000 2.500 0.000
C61 C71 #7 C731 #12 O741 64 64 3 6 1 -179.938 0.000 0.000 2.500 0.000
C71 C61 #6 C611 #10 H611 64 64 1 5 0 -60.129 0.000 0.000 0.000 0.000
C71 C61 #6 C611 #10 H621 64 64 1 5 0 60.017 0.000 0.000 0.000 0.000
C71 C61 #6 C611 #10 H631 64 64 1 5 0 179.946 0.000 0.000 0.000 0.000
C71 C731 #12 O741 #13 C751 64 3 6 1 2 179.910 0.000 0.000 5.500 0.000
C711 N41 #4 N31 #3 C311 63 39 10 1 0 142.188 0.000 0.000 0.000 0.000
C711 C71 #7 C61 #6 C611 63 64 64 1 0 -179.875 0.000 0.000 7.000 0.000
C711 C71 #7 C731 #12 O721 63 64 3 7 1 -179.907 0.000 0.000 2.500 0.000
C711 C71 #7 C731 #12 O741 63 64 3 6 1 0.012 0.000 0.000 2.500 0.000
C611 C61 #6 C71 #7 C731 1 64 64 3 0 0.085 0.000 0.000 7.000 0.000
O721 C731 #12 O741 #13 C751 7 3 6 1 0 -0.172 -0.253 0.682 7.184 -0.935
C731 O741 #13 C751 #14 C761 3 6 1 1 0 -179.928 0.000 -0.547 0.000 0.320
C731 O741 #13 C751 #14 H751 3 6 1 5 0 -60.255 0.428 0.572 0.000 -0.304
C731 O741 #13 C751 #14 H752 3 6 1 5 0 60.396 0.427 0.572 0.000 -0.304
O741 C751 #14 C761 #15 H761 6 1 1 5 0 59.118 0.295 -0.654 1.072 0.279
O741 C751 #14 C761 #15 H762 6 1 1 5 0 -179.998 0.000 -0.654 1.072 0.279
O741 C751 #14 C761 #15 H763 6 1 1 5 0 -59.116 0.295 -0.654 1.072 0.279
H751 C751 #14 C761 #15 H761 5 1 1 5 0 -60.562 -0.839 0.284 -1.386 0.314
H751 C751 #14 C761 #15 H762 5 1 1 5 0 60.321 -0.834 0.284 -1.386 0.314
H751 C751 #14 C761 #15 H763 5 1 1 5 0 -178.796 0.000 0.284 -1.386 0.314
H752 C751 #14 C761 #15 H761 5 1 1 5 0 178.796 0.000 0.284 -1.386 0.314
H752 C751 #14 C761 #15 H762 5 1 1 5 0 -60.320 -0.834 0.284 -1.386 0.314
H752 C751 #14 C761 #15 H763 5 1 1 5 0 60.562 -0.839 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -0.0634
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-23.520 8.757 27.415 -18.658 -30.175 -2.101
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N51 #5 N11 #1 3.420 -0.002 0.305 -0.307 6.393 3.841 0.072
N51 #5 N21 #2 3.510 -0.037 0.222 -0.259 3.065 3.841 0.072
C61 #6 N11 #1 3.551 0.009 0.304 -0.295 -0.939 4.015 0.066
C61 #6 N21 #2 4.085 -0.065 0.053 -0.118 -0.537 4.015 0.066
C61 #6 N31 #3 3.409 0.144 0.563 -0.419 -2.934 4.055 0.068
C71 #7 N21 #2 3.503 0.036 0.359 -0.323 0.374 4.015 0.066
C71 #7 N31 #3 3.352 0.215 0.683 -0.468 2.381 4.055 0.068
C311 #9 N11 #1 3.432 0.003 0.304 -0.301 -2.704 3.867 0.069
C311 #9 N51 #5 3.158 0.358 0.922 -0.563 -16.470 3.914 0.070
C311 #9 C61 #6 4.327 -0.059 0.031 -0.090 2.454 4.075 0.067
C311 #9 C71 #7 4.534 -0.049 0.017 -0.066 -1.870 4.075 0.067
C311 #9 C711 #8 3.443 0.124 0.522 -0.398 -0.548 4.075 0.067
C611 #10 N41 #4 3.500 0.011 0.325 -0.313 9.012 3.961 0.070
C611 #10 C711 #8 3.658 -0.014 0.255 -0.269 -0.311 4.075 0.067
O721 #11 C61 #6 3.014 0.664 1.328 -0.664 -4.995 3.916 0.061
O721 #11 C711 #8 3.631 -0.042 0.157 -0.199 0.987 3.916 0.061
O721 #11 C611 #10 3.076 0.243 0.722 -0.479 -10.959 3.747 0.067
C731 #12 N11 #1 3.384 0.045 0.388 -0.343 -7.366 3.892 0.069
C731 #12 N41 #4 3.577 -0.015 0.267 -0.282 39.268 3.984 0.070
C731 #12 N51 #5 3.717 -0.059 0.145 -0.203 -37.665 3.938 0.070
C731 #12 C611 #10 3.254 0.245 0.732 -0.486 10.998 3.961 0.068
O741 #13 N11 #1 3.116 0.129 0.559 -0.430 5.683 3.682 0.073
O741 #13 N41 #4 4.117 -0.058 0.025 -0.082 -24.318 3.799 0.070
O741 #13 C61 #6 3.733 -0.055 0.122 -0.177 -3.051 3.936 0.063
O741 #13 C711 #8 2.828 1.655 2.718 -1.062 0.953 3.936 0.063
C751 #14 N11 #1 4.464 -0.043 0.011 -0.054 -2.596 3.867 0.069
C751 #14 C71 #7 3.644 -0.008 0.268 -0.276 -1.624 4.075 0.067
C751 #14 C711 #8 4.259 -0.062 0.038 -0.100 -0.552 4.075 0.067
C751 #14 O721 #11 2.663 1.990 3.198 -1.209 -14.652 3.747 0.067
C761 #15 O721 #11 4.156 -0.050 0.017 -0.067 0.000 3.747 0.067
C761 #15 C731 #12 3.645 -0.041 0.192 -0.233 0.000 3.961 0.068
H311 #16 N11 #1 3.620 -0.030 0.019 -0.049 0.000 3.489 0.031
H311 #16 N21 #2 2.758 0.226 0.512 -0.286 0.000 3.489 0.031
H311 #16 N41 #4 2.784 0.330 0.648 -0.318 0.000 3.633 0.028
H311 #16 N51 #5 3.444 -0.028 0.046 -0.074 0.000 3.563 0.030
H311 #16 C711 #8 3.629 -0.023 0.043 -0.066 0.000 3.793 0.025
H321 #17 N21 #2 2.642 0.427 0.805 -0.378 0.000 3.489 0.031
H321 #17 N41 #4 3.316 -0.014 0.089 -0.103 0.000 3.633 0.028
H331 #18 N21 #2 3.337 -0.029 0.055 -0.083 0.000 3.489 0.031
H331 #18 N41 #4 2.712 0.470 0.847 -0.377 0.000 3.633 0.028
H331 #18 N51 #5 2.987 0.068 0.255 -0.187 0.000 3.563 0.030
H331 #18 C711 #8 3.951 -0.023 0.015 -0.038 0.000 3.793 0.025
H611 #19 N51 #5 3.177 -0.002 0.124 -0.126 0.000 3.563 0.030
H611 #19 C71 #7 2.956 0.223 0.470 -0.247 0.000 3.793 0.025
H611 #19 O721 #11 2.881 0.012 0.180 -0.168 0.000 3.280 0.036
H611 #19 C731 #12 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H621 #20 N51 #5 3.175 -0.001 0.125 -0.126 0.000 3.563 0.030
H621 #20 C71 #7 2.956 0.223 0.471 -0.248 0.000 3.793 0.025
H621 #20 O721 #11 2.883 0.011 0.179 -0.168 0.000 3.280 0.036
H621 #20 C731 #12 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H631 #21 N41 #4 3.829 -0.026 0.014 -0.040 0.000 3.633 0.028
H631 #21 N51 #5 2.568 0.758 1.252 -0.494 0.000 3.563 0.030
H631 #21 C71 #7 3.511 -0.017 0.065 -0.081 0.000 3.793 0.025
H751 #22 C71 #7 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025
H751 #22 O721 #11 2.639 0.194 0.491 -0.296 0.000 3.280 0.036
H751 #22 C731 #12 2.635 0.650 1.088 -0.438 0.000 3.633 0.027
H752 #23 C71 #7 3.976 -0.023 0.013 -0.036 0.000 3.793 0.025
H752 #23 O721 #11 2.639 0.194 0.491 -0.297 0.000 3.280 0.036
H752 #23 C731 #12 2.636 0.647 1.085 -0.437 0.000 3.633 0.027
H761 #24 O741 #13 2.642 0.235 0.548 -0.314 0.000 3.325 0.035
H761 #24 H751 #22 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H761 #24 H752 #23 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H762 #25 O741 #13 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035
H762 #25 H751 #22 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H762 #25 H752 #23 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H763 #26 O741 #13 2.642 0.235 0.549 -0.314 0.000 3.325 0.035
H763 #26 H751 #22 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H763 #26 H752 #23 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TETRAMETHYLAMMONIUM HEXACYANOTRIMETHYLENECYCLOPROPANIDE (TR 981051407
New Structure Name/Conformational Index: CIPYAB10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 C=C
C5 #5 C=C C6 #6 C=C C7 #7 CSP C8 #8 CSP
C9 #9 CSP C10 #10 CSP C11 #11 CSP C12 #12 CSP
N1 #13 NSP N2 #14 NSP N3 #15 NSP N4 #16 NSP
N5 #17 NSP N6 #18 NSP
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 2
C5 #5 2 C6 #6 2 C7 #7 4 C8 #8 4
C9 #9 4 C10 #10 4 C11 #11 4 C12 #12 4
N1 #13 42 N2 #14 42 N3 #15 42 N4 #16 42
N5 #17 42 N6 #18 42
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000
N5 #17 0.000 N6 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.130
C5 #5 0.130 C6 #6 0.130 C7 #7 0.492 C8 #8 0.492
C9 #9 0.492 C10 #10 0.492 C11 #11 0.492 C12 #12 0.492
N1 #13 -0.557 N2 #14 -0.557 N3 #15 -0.557 N4 #16 -0.557
N5 #17 -0.557 N6 #18 -0.557
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.87237
Bond Stretching 1.50035
Angle Bending 65.40726
Out-of-Plane Bending 0.00000
Stretch-Bend -4.40405
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 2.91300
Total Torsion 2.91300
Nonbonded
vdW Repulsion 17.75503
vdW Attraction -16.48622
Net vdW 1.26882
Electrostatic -31.81300
RMS gradient = 5.89E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 2 2 1 1.399 1.430 -0.031 0.392 5.310
C1 #1 C3 #3 2 2 1 1.399 1.430 -0.031 0.393 5.310
C1 #1 C4 #4 2 2 0 1.322 1.333 -0.011 0.091 9.505
C2 #2 C3 #3 2 2 1 1.399 1.430 -0.031 0.392 5.310
C2 #2 C5 #5 2 2 0 1.322 1.333 -0.011 0.090 9.505
C3 #3 C6 #6 2 2 0 1.322 1.333 -0.011 0.090 9.505
C4 #4 C7 #7 2 4 1 1.419 1.415 0.004 0.007 5.657
C4 #4 C8 #8 2 4 1 1.419 1.415 0.004 0.007 5.657
C5 #5 C9 #9 2 4 1 1.419 1.415 0.004 0.007 5.657
C5 #5 C10 #10 2 4 1 1.419 1.415 0.004 0.007 5.657
C6 #6 C11 #11 2 4 1 1.419 1.415 0.004 0.007 5.657
C6 #6 C12 #12 2 4 1 1.419 1.415 0.004 0.007 5.657
C7 #7 N1 #13 4 42 0 1.159 1.160 -0.001 0.002 16.582
C8 #8 N2 #14 4 42 0 1.159 1.160 -0.001 0.002 16.582
C9 #9 N3 #15 4 42 0 1.159 1.160 -0.001 0.002 16.582
C10 #10 N4 #16 4 42 0 1.159 1.160 -0.001 0.002 16.582
C11 #11 N5 #17 4 42 0 1.159 1.160 -0.001 0.002 16.582
C12 #12 N6 #18 4 42 0 1.159 1.160 -0.001 0.002 16.582
TOTAL BOND STRAIN ENERGY = 1.5003
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 2 2 2 6 60.000 60.549 -0.549 0.001 0.173
C2 C1 #1 C4 2 2 2 1 150.002 121.550 28.452 10.623 0.747
C3 C1 #1 C4 2 2 2 1 149.998 121.550 28.448 10.621 0.747
C1 C2 #2 C3 2 2 2 6 59.998 60.549 -0.551 0.001 0.173
C1 C2 #2 C5 2 2 2 1 149.997 121.550 28.447 10.620 0.747
C3 C2 #2 C5 2 2 2 1 150.005 121.550 28.455 10.625 0.747
C1 C3 #3 C2 2 2 2 6 60.002 60.549 -0.547 0.001 0.173
C1 C3 #3 C6 2 2 2 1 150.002 121.550 28.452 10.623 0.747
C2 C3 #3 C6 2 2 2 1 149.997 121.550 28.447 10.620 0.747
C1 C4 #4 C7 2 2 4 1 120.596 121.053 -0.457 0.004 0.902
C1 C4 #4 C8 2 2 4 1 120.591 121.053 -0.462 0.004 0.902
C7 C4 #4 C8 4 2 4 2 118.813 124.158 -5.345 0.541 0.832
C2 C5 #5 C9 2 2 4 1 120.594 121.053 -0.459 0.004 0.902
C2 C5 #5 C10 2 2 4 1 120.588 121.053 -0.465 0.004 0.902
C9 C5 #5 C10 4 2 4 2 118.818 124.158 -5.340 0.540 0.832
C3 C6 #6 C11 2 2 4 1 120.593 121.053 -0.460 0.004 0.902
C3 C6 #6 C12 2 2 4 1 120.593 121.053 -0.460 0.004 0.902
C11 C6 #6 C12 4 2 4 2 118.814 124.158 -5.344 0.540 0.832
C4 C7 #7 N1 2 4 42 1 179.350 180.000 -0.650 0.004 0.474
C4 C8 #8 N2 2 4 42 1 179.359 180.000 -0.641 0.004 0.474
C5 C9 #9 N3 2 4 42 1 179.357 180.000 -0.643 0.004 0.474
C5 C10 #10 N4 2 4 42 1 179.358 180.000 -0.642 0.004 0.474
C6 C11 #11 N5 2 4 42 1 179.354 180.000 -0.646 0.004 0.474
C6 C12 #12 N6 2 4 42 1 179.351 180.000 -0.649 0.004 0.474
TOTAL ANGLE STRAIN ENERGY = 65.4073
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300
C3 C1 #1 C2 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300
C2 C1 #1 C4 2 2 2 1 150.002 28.452 -0.031 -0.554 0.250
C4 C1 #1 C2 2 2 2 1 150.002 28.452 -0.011 -0.178 0.219
C3 C1 #1 C4 2 2 2 1 149.998 28.448 -0.031 -0.555 0.250
C4 C1 #1 C3 2 2 2 1 149.998 28.448 -0.011 -0.178 0.219
C1 C2 #2 C3 2 2 2 8 59.998 -0.551 -0.031 0.013 0.300
C3 C2 #2 C1 2 2 2 8 59.998 -0.551 -0.031 0.013 0.300
C1 C2 #2 C5 2 2 2 1 149.997 28.447 -0.031 -0.554 0.250
C5 C2 #2 C1 2 2 2 1 149.997 28.447 -0.011 -0.177 0.219
C3 C2 #2 C5 2 2 2 1 150.005 28.455 -0.031 -0.555 0.250
C5 C2 #2 C3 2 2 2 1 150.005 28.455 -0.011 -0.177 0.219
C1 C3 #3 C2 2 2 2 8 60.002 -0.547 -0.031 0.013 0.300
C2 C3 #3 C1 2 2 2 8 60.002 -0.547 -0.031 0.013 0.300
C1 C3 #3 C6 2 2 2 1 150.002 28.452 -0.031 -0.555 0.250
C6 C3 #3 C1 2 2 2 1 150.002 28.452 -0.011 -0.177 0.219
C2 C3 #3 C6 2 2 2 1 149.997 28.447 -0.031 -0.555 0.250
C6 C3 #3 C2 2 2 2 1 149.997 28.447 -0.011 -0.177 0.219
C1 C4 #4 C7 2 2 4 2 120.596 -0.457 -0.011 0.004 0.300
C7 C4 #4 C1 4 2 2 2 120.596 -0.457 0.004 -0.001 0.300
C1 C4 #4 C8 2 2 4 2 120.591 -0.462 -0.011 0.004 0.300
C8 C4 #4 C1 4 2 2 2 120.591 -0.462 0.004 -0.001 0.300
C7 C4 #4 C8 4 2 4 3 118.813 -5.345 0.004 -0.017 0.300
C8 C4 #4 C7 4 2 4 3 118.813 -5.345 0.004 -0.017 0.300
C2 C5 #5 C9 2 2 4 2 120.594 -0.459 -0.011 0.004 0.300
C9 C5 #5 C2 4 2 2 2 120.594 -0.459 0.004 -0.001 0.300
C2 C5 #5 C10 2 2 4 2 120.588 -0.465 -0.011 0.004 0.300
C10 C5 #5 C2 4 2 2 2 120.588 -0.465 0.004 -0.001 0.300
C9 C5 #5 C10 4 2 4 3 118.818 -5.340 0.004 -0.017 0.300
C10 C5 #5 C9 4 2 4 3 118.818 -5.340 0.004 -0.017 0.300
C3 C6 #6 C11 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300
C11 C6 #6 C3 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300
C3 C6 #6 C12 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300
C12 C6 #6 C3 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300
C11 C6 #6 C12 4 2 4 3 118.814 -5.344 0.004 -0.017 0.300
C12 C6 #6 C11 4 2 4 3 118.814 -5.344 0.004 -0.017 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -4.4040
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 C4 #4 2 2 2 2 0.000 0.000 0.020
C2 C1 C4 C3 #3 2 2 2 2 0.000 0.000 0.020
C3 C1 C4 C2 #2 2 2 2 2 0.000 0.000 0.020
C1 C2 C3 C5 #5 2 2 2 2 0.000 0.000 0.020
C1 C2 C5 C3 #3 2 2 2 2 0.000 0.000 0.020
C3 C2 C5 C1 #1 2 2 2 2 0.000 0.000 0.020
C1 C3 C2 C6 #6 2 2 2 2 0.000 0.000 0.020
C1 C3 C6 C2 #2 2 2 2 2 0.000 0.000 0.020
C2 C3 C6 C1 #1 2 2 2 2 0.000 0.000 0.020
C1 C4 C7 C8 #8 2 2 4 4 0.000 0.000 0.020
C1 C4 C8 C7 #7 2 2 4 4 0.000 0.000 0.020
C7 C4 C8 C1 #1 4 2 4 2 0.000 0.000 0.020
C2 C5 C9 C10 #10 2 2 4 4 0.000 0.000 0.020
C2 C5 C10 C9 #9 2 2 4 4 0.000 0.000 0.020
C9 C5 C10 C2 #2 4 2 4 2 0.000 0.000 0.020
C3 C6 C11 C12 #12 2 2 4 4 0.000 0.000 0.020
C3 C6 C12 C11 #11 2 2 4 4 0.000 0.000 0.020
C11 C6 C12 C3 #3 4 2 4 2 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C6 2 2 2 2 1 179.997 0.000 0.094 1.621 0.877
C1 C2 #2 C5 #5 C9 2 2 2 4 0 0.003 0.000 0.000 12.000 0.000
C1 C2 #2 C5 #5 C10 2 2 2 4 0 179.998 0.000 0.000 12.000 0.000
C1 C3 #3 C2 #2 C5 2 2 2 2 1 -179.998 0.000 0.094 1.621 0.877
C1 C3 #3 C6 #6 C11 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000
C1 C3 #3 C6 #6 C12 2 2 2 4 0 -0.004 0.000 0.000 12.000 0.000
C2 C1 #1 C3 #3 C6 2 2 2 2 1 -179.997 0.000 0.094 1.621 0.877
C2 C1 #1 C4 #4 C7 2 2 2 4 0 179.995 0.000 0.000 12.000 0.000
C2 C1 #1 C4 #4 C8 2 2 2 4 0 -0.005 0.000 0.000 12.000 0.000
C2 C3 #3 C1 #1 C4 2 2 2 2 1 179.996 0.000 0.094 1.621 0.877
C2 C3 #3 C6 #6 C11 2 2 2 4 0 0.006 0.000 0.000 12.000 0.000
C2 C3 #3 C6 #6 C12 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000
C3 C1 #1 C2 #2 C5 2 2 2 2 1 179.998 0.000 0.094 1.621 0.877
C3 C1 #1 C4 #4 C7 2 2 2 4 0 0.001 0.000 0.000 12.000 0.000
C3 C1 #1 C4 #4 C8 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000
C3 C2 #2 C1 #1 C4 2 2 2 2 1 -179.996 0.000 0.094 1.621 0.877
C3 C2 #2 C5 #5 C9 2 2 2 4 0 179.999 0.000 0.000 12.000 0.000
C3 C2 #2 C5 #5 C10 2 2 2 4 0 -0.005 0.000 0.000 12.000 0.000
C4 C1 #1 C2 #2 C5 2 2 2 2 1 0.002 0.971 0.094 1.621 0.877
C4 C1 #1 C3 #3 C6 2 2 2 2 1 -0.001 0.971 0.094 1.621 0.877
C5 C2 #2 C3 #3 C6 2 2 2 2 1 -0.001 0.971 0.094 1.621 0.877
TOTAL TORSION STRAIN ENERGY = 2.9130
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-30.544 1.269 17.755 -16.486 -31.813 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 C4 #4 3.688 0.019 0.332 -0.313 1.126 4.193 0.068
C6 #6 C4 #4 3.688 0.019 0.332 -0.313 1.126 4.193 0.068
C6 #6 C5 #5 3.688 0.019 0.332 -0.313 1.126 4.193 0.068
C7 #7 C2 #2 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C7 #7 C3 #3 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C7 #7 C6 #6 3.965 -0.060 0.129 -0.189 5.290 4.174 0.068
C8 #8 C2 #2 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C8 #8 C3 #3 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C8 #8 C5 #5 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C9 #9 C1 #1 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C9 #9 C3 #3 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C9 #9 C4 #4 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C9 #9 C8 #8 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068
C10 #10 C1 #1 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C10 #10 C3 #3 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C10 #10 C6 #6 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C11 #11 C1 #1 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C11 #11 C2 #2 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C11 #11 C5 #5 3.965 -0.060 0.129 -0.189 5.290 4.174 0.068
C11 #11 C10 #10 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068
C12 #12 C1 #1 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C12 #12 C2 #2 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C12 #12 C4 #4 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C12 #12 C7 #7 3.718 -0.010 0.270 -0.279 21.344 4.154 0.068
N1 #13 C1 #1 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N1 #13 C3 #3 4.126 -0.067 0.054 -0.121 0.000 4.055 0.068
N1 #13 C6 #6 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N1 #13 C8 #8 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N1 #13 C12 #12 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N2 #14 C1 #1 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N2 #14 C2 #2 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N2 #14 C5 #5 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N2 #14 C7 #7 3.495 0.051 0.397 -0.346 -19.258 4.032 0.068
N2 #14 C9 #9 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N2 #14 N1 #13 4.451 -0.047 0.012 -0.060 22.896 3.890 0.072
N3 #15 C1 #1 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N3 #15 C2 #2 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N3 #15 C4 #4 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N3 #15 C8 #8 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N3 #15 C10 #10 3.496 0.051 0.397 -0.346 -19.258 4.032 0.068
N3 #15 N2 #14 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072
N4 #16 C2 #2 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N4 #16 C3 #3 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N4 #16 C6 #6 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N4 #16 C9 #9 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N4 #16 C11 #11 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N4 #16 N3 #15 4.451 -0.047 0.012 -0.060 22.895 3.890 0.072
N5 #17 C2 #2 4.126 -0.067 0.054 -0.121 0.000 4.055 0.068
N5 #17 C3 #3 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N5 #17 C5 #5 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N5 #17 C10 #10 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N5 #17 C12 #12 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N5 #17 N4 #16 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072
N6 #18 C1 #1 4.126 -0.067 0.054 -0.121 0.000 4.055 0.068
N6 #18 C3 #3 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N6 #18 C4 #4 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N6 #18 C7 #7 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N6 #18 C11 #11 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N6 #18 N1 #13 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072
N6 #18 N5 #17 4.451 -0.047 0.012 -0.060 22.895 3.890 0.072
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BENZO(1,2-C.3,4-C')-BIS(1,2,5)THIADIAZOLE 981051407
New Structure Name/Conformational Index: CISMOG
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
PI PAIR ON O OR S 13
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
EXOCYCLIC MULT BOND 4 2
EXOCYCLIC MULT BOND 5 3
EXOCYCLIC MULT BOND 11 14
EXOCYCLIC MULT BOND 8 10
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
ENTER an OPTIMOL COMMAND or "HELP"
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 N5A N2 #3 N5A C1 #4 C5B
C2 #5 C5B C3 #6 CB H1 #7 HC C1B #8 C5B
C3B #9 CB N1B #10 N5A C2B #11 C5B H1B #12 HC
S1B #13 STHI N2B #14 N5A
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 65 N2 #3 65 C1 #4 64
C2 #5 64 C3 #6 37 H1 #7 5 C1B #8 64
C3B #9 37 N1B #10 65 C2B #11 64 H1B #12 5
S1B #13 44 N2B #14 65
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 C1B #8 0.000
C3B #9 0.000 N1B #10 0.000 C2B #11 0.000 H1B #12 0.000
S1B #13 0.000 N2B #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.441 N1 #2 -0.510 N2 #3 -0.510 C1 #4 0.289
C2 #5 0.289 C3 #6 -0.150 H1 #7 0.150 C1B #8 0.289
C3B #9 -0.150 N1B #10 -0.510 C2B #11 0.289 H1B #12 0.150
S1B #13 0.441 N2B #14 -0.510
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 32.82537
Bond Stretching 3.37325
Angle Bending 15.95974
Out-of-Plane Bending 0.00000
Stretch-Bend -2.91450
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 22.66685
vdW Attraction -12.87318
Net vdW 9.79367
Electrostatic 6.61321
RMS gradient = 1.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #2 44 65 0 1.674 1.684 -0.010 0.024 3.374
S1 #1 N2 #3 44 65 0 1.676 1.684 -0.008 0.016 3.374
N1 #2 C1 #4 65 64 0 1.325 1.335 -0.010 0.057 8.258
N2 #3 C2 #5 65 64 0 1.347 1.335 0.012 0.086 8.258
C1 #4 C2 #5 64 64 0 1.459 1.418 0.041 0.487 4.313
C1 #4 C1B #8 64 64 0 1.443 1.418 0.025 0.185 4.313
C2 #5 C3 #6 64 37 0 1.422 1.379 0.043 0.738 6.161
C3 #6 H1 #7 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #6 C3B #9 37 37 0 1.406 1.374 0.032 0.375 5.573
C1B #8 N1B #10 64 65 0 1.325 1.335 -0.010 0.057 8.258
C1B #8 C2B #11 64 64 0 1.459 1.418 0.041 0.486 4.313
C3B #9 C2B #11 37 64 0 1.422 1.379 0.043 0.737 6.161
C3B #9 H1B #12 37 5 0 1.086 1.084 0.002 0.001 5.306
N1B #10 S1B #13 65 44 0 1.674 1.684 -0.010 0.023 3.374
C2B #11 N2B #14 64 65 0 1.347 1.335 0.012 0.085 8.258
S1B #13 N2B #14 44 65 0 1.676 1.684 -0.008 0.016 3.374
TOTAL BOND STRAIN ENERGY = 3.3732
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 100.650 101.147 -0.497 0.008 1.530
S1 N1 #2 C1 44 65 64 0 102.730 103.829 -1.099 0.038 1.430
S1 N2 #3 C2 44 65 64 0 106.959 103.829 3.130 0.300 1.430
N1 C1 #4 C2 65 64 64 0 119.395 113.570 5.825 0.654 0.916
N1 C1 #4 C1B 65 64 64 0 123.806 113.570 10.236 1.954 0.916
C2 C1 #4 C1B 64 64 64 0 116.799 115.037 1.762 0.065 0.967
N2 C2 #5 C1 65 64 64 0 110.265 113.570 -3.305 0.224 0.916
N2 C2 #5 C3 65 64 37 0 124.959 134.844 -9.885 1.830 0.799
C1 C2 #5 C3 64 64 37 0 124.776 136.087 -11.311 2.584 0.854
C2 C3 #6 H1 64 37 5 0 120.401 121.446 -1.045 0.013 0.523
C2 C3 #6 C3B 64 37 37 0 118.425 112.567 5.858 0.305 0.423
H1 C3 #6 C3B 5 37 37 0 121.174 120.571 0.603 0.004 0.563
C1 C1B #8 N1B 64 64 65 0 123.804 113.570 10.234 1.953 0.916
C1 C1B #8 C2B 64 64 64 0 116.798 115.037 1.761 0.065 0.967
N1B C1B #8 C2B 65 64 64 0 119.398 113.570 5.828 0.654 0.916
C3 C3B #9 C2B 37 37 64 0 118.424 112.567 5.857 0.305 0.423
C3 C3B #9 H1B 37 37 5 0 121.177 120.571 0.606 0.005 0.563
C2B C3B #9 H1B 64 37 5 0 120.400 121.446 -1.046 0.013 0.523
C1B N1B #10 S1B 64 65 44 0 102.729 103.829 -1.100 0.038 1.430
C1B C2B #11 C3B 64 64 37 0 124.778 136.087 -11.309 2.583 0.854
C1B C2B #11 N2B 64 64 65 0 110.264 113.570 -3.306 0.224 0.916
C3B C2B #11 N2B 37 64 65 0 124.958 134.844 -9.886 1.830 0.799
N1B S1B #13 N2B 65 44 65 0 100.647 101.147 -0.500 0.008 1.530
C2B N2B #14 S1B 64 65 44 0 106.961 103.829 3.132 0.301 1.430
TOTAL ANGLE STRAIN ENERGY = 15.9597
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 100.650 -0.497 -0.010 0.004 0.300
N2 S1 #1 N1 65 44 65 0 100.650 -0.497 -0.008 0.003 0.300
S1 N1 #2 C1 44 65 64 0 102.730 -1.099 -0.010 0.022 0.816
C1 N1 #2 S1 64 65 44 0 102.730 -1.099 -0.010 0.015 0.543
S1 N2 #3 C2 44 65 64 0 106.959 3.130 -0.008 -0.051 0.816
C2 N2 #3 S1 64 65 44 0 106.959 3.130 0.012 0.052 0.543
N1 C1 #4 C2 65 64 64 0 119.395 5.825 -0.010 -0.057 0.403
C2 C1 #4 N1 64 64 65 0 119.395 5.825 0.041 0.048 0.079
N1 C1 #4 C1B 65 64 64 0 123.806 10.236 -0.010 -0.100 0.403
C1B C1 #4 N1 64 64 65 0 123.806 10.236 0.025 0.051 0.079
C2 C1 #4 C1B 64 64 64 0 116.799 1.762 0.041 0.055 0.300
C1B C1 #4 C2 64 64 64 0 116.799 1.762 0.025 0.033 0.300
N2 C2 #5 C1 65 64 64 0 110.265 -3.305 0.012 -0.041 0.403
C1 C2 #5 N2 64 64 65 0 110.265 -3.305 0.041 -0.027 0.079
N2 C2 #5 C3 65 64 37 0 124.959 -9.885 0.012 -0.091 0.300
C3 C2 #5 N2 37 64 65 0 124.959 -9.885 0.043 -0.317 0.300
C1 C2 #5 C3 64 64 37 0 124.776 -11.311 0.041 -0.442 0.377
C3 C2 #5 C1 37 64 64 0 124.776 -11.311 0.043 -0.335 0.277
C2 C3 #6 H1 64 37 5 0 120.401 -1.045 0.043 -0.041 0.364
H1 C3 #6 C2 5 37 64 0 120.401 -1.045 0.002 -0.001 0.167
C2 C3 #6 C3B 64 37 37 0 118.425 5.858 0.043 -0.143 -0.229
C3B C3 #6 C2 37 37 64 0 118.425 5.858 0.032 -0.106 -0.229
H1 C3 #6 C3B 5 37 37 0 121.174 0.603 0.002 0.001 0.279
C3B C3 #6 H1 37 37 5 0 121.174 0.603 0.032 0.012 0.250
C1 C1B #8 N1B 64 64 65 0 123.804 10.234 0.025 0.051 0.079
N1B C1B #8 C1 65 64 64 0 123.804 10.234 -0.010 -0.101 0.403
C1 C1B #8 C2B 64 64 64 0 116.798 1.761 0.025 0.033 0.300
C2B C1B #8 C1 64 64 64 0 116.798 1.761 0.041 0.055 0.300
N1B C1B #8 C2B 65 64 64 0 119.398 5.828 -0.010 -0.057 0.403
C2B C1B #8 N1B 64 64 65 0 119.398 5.828 0.041 0.048 0.079
C3 C3B #9 C2B 37 37 64 0 118.424 5.857 0.032 -0.106 -0.229
C2B C3B #9 C3 64 37 37 0 118.424 5.857 0.043 -0.143 -0.229
C3 C3B #9 H1B 37 37 5 0 121.177 0.606 0.032 0.012 0.250
H1B C3B #9 C3 5 37 37 0 121.177 0.606 0.002 0.001 0.279
C2B C3B #9 H1B 64 37 5 0 120.400 -1.046 0.043 -0.041 0.364
H1B C3B #9 C2B 5 37 64 0 120.400 -1.046 0.002 -0.001 0.167
C1B N1B #10 S1B 64 65 44 0 102.729 -1.100 -0.010 0.015 0.543
S1B N1B #10 C1B 44 65 64 0 102.729 -1.100 -0.010 0.022 0.816
C1B C2B #11 C3B 64 64 37 0 124.778 -11.309 0.041 -0.441 0.377
C3B C2B #11 C1B 37 64 64 0 124.778 -11.309 0.043 -0.335 0.277
C1B C2B #11 N2B 64 64 65 0 110.264 -3.306 0.041 -0.027 0.079
N2B C2B #11 C1B 65 64 64 0 110.264 -3.306 0.012 -0.041 0.403
C3B C2B #11 N2B 37 64 65 0 124.958 -9.886 0.043 -0.317 0.300
N2B C2B #11 C3B 65 64 37 0 124.958 -9.886 0.012 -0.090 0.300
N1B S1B #13 N2B 65 44 65 0 100.647 -0.500 -0.010 0.004 0.300
N2B S1B #13 N1B 65 44 65 0 100.647 -0.500 -0.008 0.003 0.300
C2B N2B #14 S1B 64 65 44 0 106.961 3.132 0.012 0.052 0.543
S1B N2B #14 C2B 44 65 64 0 106.961 3.132 -0.008 -0.051 0.816
TOTAL STRETCH-BEND STRAIN ENERGY = -2.9145
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C1B #8 65 64 64 64 0.000 0.000 0.040
N1 C1 C1B C2 #5 65 64 64 64 0.000 0.000 0.040
C2 C1 C1B N1 #2 64 64 64 65 0.000 0.000 0.040
N2 C2 C1 C3 #6 65 64 64 37 0.000 0.000 0.040
N2 C2 C3 C1 #4 65 64 37 64 0.000 0.000 0.040
C1 C2 C3 N2 #3 64 64 37 65 0.000 0.000 0.040
C2 C3 H1 C3B #9 64 37 5 37 0.000 0.000 0.012
C2 C3 C3B H1 #7 64 37 37 5 0.000 0.000 0.012
H1 C3 C3B C2 #5 5 37 37 64 0.000 0.000 0.012
C1 C1B N1B C2B #11 64 64 65 64 0.000 0.000 0.040
C1 C1B C2B N1B #10 64 64 64 65 0.000 0.000 0.040
N1B C1B C2B C1 #4 65 64 64 64 0.000 0.000 0.040
C3 C3B C2B H1B #12 37 37 64 5 0.000 0.000 0.012
C3 C3B H1B C2B #11 37 37 5 64 0.000 0.000 0.012
C2B C3B H1B C3 #6 64 37 5 37 0.000 0.000 0.012
C1B C2B C3B N2B #14 64 64 37 65 0.000 0.000 0.040
C1B C2B N2B C3B #9 64 64 65 37 0.000 0.000 0.040
C3B C2B N2B C1B #8 37 64 65 64 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #2 C1 #4 C2 44 65 64 64 0 -0.002 0.000 0.000 7.000 0.000
S1 N1 #2 C1 #4 C1B 44 65 64 64 0 179.997 0.000 0.000 7.000 0.000
S1 N2 #3 C2 #5 C1 44 65 64 64 0 -0.002 0.000 0.000 7.000 0.000
S1 N2 #3 C2 #5 C3 44 65 64 37 0 -179.997 0.000 0.000 7.000 0.000
N1 S1 #1 N2 #3 C2 65 44 65 64 0 0.000 0.000 0.000 7.000 0.000
N1 C1 #4 C2 #5 N2 65 64 64 65 0 0.003 0.000 0.000 7.000 0.000
N1 C1 #4 C2 #5 C3 65 64 64 37 0 179.998 0.000 0.000 7.000 0.000
N1 C1 #4 C1B #8 N1B 65 64 64 65 0 0.004 0.000 0.000 7.000 0.000
N1 C1 #4 C1B #8 C2B 65 64 64 64 0 179.999 0.000 0.000 7.000 0.000
N2 S1 #1 N1 #2 C1 65 44 65 64 0 0.001 0.000 0.000 7.000 0.000
N2 C2 #5 C1 #4 C1B 65 64 64 64 0 -179.997 0.000 0.000 7.000 0.000
N2 C2 #5 C3 #6 H1 65 64 37 5 0 -0.004 0.000 0.000 7.000 0.000
N2 C2 #5 C3 #6 C3B 65 64 37 37 0 179.998 0.000 0.000 7.000 0.000
C1 C2 #5 C3 #6 H1 64 64 37 5 0 -179.998 0.000 0.000 7.000 0.000
C1 C2 #5 C3 #6 C3B 64 64 37 37 0 0.004 0.000 0.000 7.000 0.000
C1 C1B #8 N1B #10 S1B 64 64 65 44 0 179.999 0.000 0.000 7.000 0.000
C1 C1B #8 C2B #11 C3B 64 64 64 37 0 0.003 0.000 0.000 7.000 0.000
C1 C1B #8 C2B #11 N2B 64 64 64 65 0 -179.997 0.000 0.000 7.000 0.000
C2 C1 #4 C1B #8 N1B 64 64 64 65 0 -179.996 0.000 0.000 7.000 0.000
C2 C1 #4 C1B #8 C2B 64 64 64 64 0 -0.001 0.000 0.000 7.000 0.000
C2 C3 #6 C3B #9 C2B 64 37 37 64 0 -0.002 0.000 0.000 7.000 0.000
C2 C3 #6 C3B #9 H1B 64 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C3 C2 #5 C1 #4 C1B 37 64 64 64 0 -0.002 0.000 0.000 7.000 0.000
C3 C3B #9 C2B #11 C1B 37 37 64 64 0 -0.001 0.000 0.000 7.000 0.000
C3 C3B #9 C2B #11 N2B 37 37 64 65 0 179.999 0.000 0.000 7.000 0.000
H1 C3 #6 C3B #9 C2B 5 37 37 64 0 179.999 0.000 0.000 7.000 0.000
H1 C3 #6 C3B #9 H1B 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
C1B N1B #10 S1B #13 N2B 64 65 44 65 0 -0.004 0.000 0.000 7.000 0.000
C1B C2B #11 C3B #9 H1B 64 64 37 5 0 179.996 0.000 0.000 7.000 0.000
C1B C2B #11 N2B #14 S1B 64 64 65 44 0 -0.001 0.000 0.000 7.000 0.000
C3B C2B #11 C1B #8 N1B 37 64 64 65 0 179.998 0.000 0.000 7.000 0.000
C3B C2B #11 N2B #14 S1B 37 64 65 44 0 179.999 0.000 0.000 7.000 0.000
N1B C1B #8 C2B #11 N2B 65 64 64 65 0 -0.002 0.000 0.000 7.000 0.000
N1B S1B #13 N2B #14 C2B 65 44 65 64 0 0.003 0.000 0.000 7.000 0.000
C2B C1B #8 N1B #10 S1B 64 64 65 44 0 0.004 0.000 0.000 7.000 0.000
H1B C3B #9 C2B #11 N2B 5 37 64 65 0 -0.004 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.407 9.794 22.667 -12.873 6.613 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #6 S1 #1 3.833 -0.017 0.537 -0.554 -4.247 4.286 0.134
C3 #6 N1 #2 3.731 -0.041 0.193 -0.234 5.034 4.055 0.068
H1 #7 S1 #1 4.351 -0.034 0.012 -0.046 4.996 3.929 0.044
H1 #7 N2 #3 2.748 0.315 0.635 -0.320 -6.803 3.563 0.030
H1 #7 C1 #4 3.524 -0.017 0.062 -0.079 3.019 3.793 0.025
C1B #8 S1 #1 3.776 0.032 0.642 -0.610 8.298 4.286 0.134
C1B #8 N2 #3 3.626 -0.008 0.273 -0.281 -9.968 4.055 0.068
C1B #8 C3 #6 2.923 2.506 3.899 -1.393 -3.629 4.193 0.068
C1B #8 H1 #7 4.008 -0.022 0.012 -0.034 3.545 3.793 0.025
C3B #9 S1 #1 4.815 -0.095 0.029 -0.125 -4.520 4.286 0.134
C3B #9 N1 #2 4.245 -0.063 0.038 -0.101 5.908 4.055 0.068
C3B #9 N2 #3 3.697 -0.032 0.216 -0.248 5.079 4.055 0.068
C3B #9 C1 #4 2.923 2.506 3.899 -1.393 -3.629 4.193 0.068
N1B #10 S1 #1 4.520 -0.107 0.045 -0.151 -16.341 4.162 0.130
N1B #10 N1 #2 2.918 1.123 2.052 -0.929 21.785 3.890 0.072
N1B #10 C2 #5 3.719 -0.038 0.201 -0.239 -9.722 4.055 0.068
N1B #10 C3 #6 4.245 -0.063 0.038 -0.101 5.908 4.055 0.068
N1B #10 C3B #9 3.731 -0.041 0.193 -0.234 5.034 4.055 0.068
C2B #11 S1 #1 4.755 -0.101 0.035 -0.135 8.810 4.286 0.134
C2B #11 N1 #2 3.719 -0.038 0.201 -0.239 -9.722 4.055 0.068
C2B #11 N2 #3 4.100 -0.067 0.059 -0.126 -11.774 4.055 0.068
C2B #11 C2 #5 2.759 4.482 6.492 -2.010 7.395 4.193 0.068
C2B #11 H1 #7 3.426 -0.008 0.087 -0.095 3.104 3.793 0.025
H1B #12 C1 #4 4.008 -0.022 0.012 -0.034 3.545 3.793 0.025
H1B #12 C2 #5 3.426 -0.008 0.087 -0.095 3.103 3.793 0.025
H1B #12 H1 #7 2.530 0.032 0.154 -0.123 2.172 2.970 0.022
H1B #12 C1B #8 3.524 -0.017 0.062 -0.079 3.019 3.793 0.025
S1B #13 N1 #2 4.520 -0.107 0.045 -0.151 -16.340 4.162 0.130
S1B #13 C1 #4 3.776 0.032 0.642 -0.610 8.299 4.286 0.134
S1B #13 C2 #5 4.755 -0.101 0.035 -0.135 8.810 4.286 0.134
S1B #13 C3 #6 4.815 -0.095 0.029 -0.125 -4.520 4.286 0.134
S1B #13 C3B #9 3.833 -0.017 0.537 -0.554 -4.247 4.286 0.134
S1B #13 H1B #12 4.351 -0.034 0.012 -0.046 4.996 3.929 0.044
N2B #14 C1 #4 3.626 -0.008 0.273 -0.281 -9.969 4.055 0.068
N2B #14 C2 #5 4.100 -0.067 0.059 -0.126 -11.774 4.055 0.068
N2B #14 C3 #6 3.697 -0.032 0.216 -0.248 5.079 4.055 0.068
N2B #14 H1B #12 2.748 0.315 0.635 -0.320 -6.803 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,6-DINITRO-1-(5-TETRAZOLYL)-1H-INDAZOLE TRIHYDRATE 981051407
New Structure Name/Conformational Index: CISPOJ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 13
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 2 1
EXOCYCLIC MULT BOND 3 4
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 12
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 C5B C8 #8 C5A
N1 #9 N5B N2 #10 N5B N3 #11 N5A N4 #12 NPYL
N5 #13 NPYL N6 #14 N5A N7 #15 NO2 N8 #16 NO2
O1 #17 O2N O2 #18 O2N O3 #19 O2N O4 #20 O2N
H1 #21 HC H5 #22 HC H7 #23 HC H4 #24 HPYL
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 64 C8 #8 63
N1 #9 66 N2 #10 66 N3 #11 65 N4 #12 39
N5 #13 39 N6 #14 65 N7 #15 45 N8 #16 45
O1 #17 32 O2 #18 32 O3 #19 32 O4 #20 32
H1 #21 5 H5 #22 5 H7 #23 5 H4 #24 23
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 N4 #12 0.000
N5 #13 0.000 N6 #14 0.000 N7 #15 0.000 N8 #16 0.000
O1 #17 0.000 O2 #18 0.000 O3 #19 0.000 O4 #20 0.000
H1 #21 0.000 H5 #22 0.000 H7 #23 0.000 H4 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.150 C2 #2 -0.152 C3 #3 0.000 C4 #4 0.133
C5 #5 -0.150 C6 #6 0.133 C7 #7 0.139 C8 #8 0.111
N1 #9 -0.338 N2 #10 0.000 N3 #11 -0.418 N4 #12 0.300
N5 #13 0.646 N6 #14 -0.707 N7 #15 0.907 N8 #16 0.907
O1 #17 -0.520 O2 #18 -0.520 O3 #19 -0.520 O4 #20 -0.520
H1 #21 0.150 H5 #22 0.150 H7 #23 0.150 H4 #24 0.270
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 69.57229
Bond Stretching 3.54234
Angle Bending 9.95743
Out-of-Plane Bending 0.00145
Stretch-Bend 0.87098
Bond Torsion
Rotatable Bonds 1.55346
Ring Bonds 0.00648
Total Torsion 1.55994
Nonbonded
vdW Repulsion 59.22066
vdW Attraction -29.81226
Net vdW 29.40840
Electrostatic 24.23176
RMS gradient = 3.53E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 63 0 1.410 1.372 0.038 0.596 6.095
C1 #1 C6 #6 37 37 0 1.408 1.374 0.034 0.430 5.573
C1 #1 H1 #21 37 5 0 1.090 1.084 0.006 0.011 5.306
C2 #2 C3 #3 63 64 0 1.398 1.377 0.021 0.227 7.118
C2 #2 N5 #13 63 39 0 1.386 1.364 0.022 0.205 6.301
C3 #3 C4 #4 64 37 0 1.412 1.379 0.033 0.457 6.161
C3 #3 C7 #7 64 64 0 1.414 1.418 -0.004 0.004 4.313
C4 #4 C5 #5 37 37 0 1.404 1.374 0.030 0.337 5.573
C4 #4 N7 #15 37 45 0 1.459 1.431 0.028 0.252 4.705
C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.228 5.573
C5 #5 H5 #22 37 5 0 1.090 1.084 0.006 0.013 5.306
C6 #6 N8 #16 37 45 0 1.472 1.431 0.041 0.527 4.705
C7 #7 N6 #14 64 65 0 1.334 1.335 -0.001 0.001 8.258
C7 #7 H7 #23 64 5 0 1.085 1.080 0.005 0.009 5.506
C8 #8 N1 #9 63 66 0 1.313 1.313 0.000 0.000 8.326
C8 #8 N4 #12 63 39 0 1.358 1.364 -0.006 0.014 6.301
C8 #8 N5 #13 63 39 1 1.376 1.369 0.007 0.023 6.137
N1 #9 N2 #10 66 66 0 1.378 1.368 0.010 0.027 3.874
N2 #10 N3 #11 66 65 0 1.329 1.323 0.006 0.019 7.243
N3 #11 N4 #12 65 39 0 1.341 1.339 0.002 0.001 5.513
N4 #12 H4 #24 39 23 0 1.014 1.012 0.002 0.001 7.112
N5 #13 N6 #14 39 65 0 1.355 1.339 0.016 0.101 5.513
N7 #15 O1 #17 45 32 0 1.237 1.233 0.004 0.013 9.420
N7 #15 O2 #18 45 32 0 1.237 1.233 0.004 0.014 9.420
N8 #16 O3 #19 45 32 0 1.238 1.233 0.005 0.018 9.420
N8 #16 O4 #20 45 32 0 1.237 1.233 0.004 0.013 9.420
TOTAL BOND STRAIN ENERGY = 3.5423
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 63 37 37 0 117.771 111.243 6.528 0.426 0.478
C2 C1 #1 H1 63 37 5 0 120.690 121.238 -0.548 0.005 0.702
C6 C1 #1 H1 37 37 5 0 121.539 120.571 0.968 0.011 0.563
C1 C2 #2 C3 37 63 64 0 122.275 122.881 -0.606 0.005 0.679
C1 C2 #2 N5 37 63 39 0 131.973 132.046 -0.073 0.000 1.011
C3 C2 #2 N5 64 63 39 0 105.752 107.255 -1.503 0.041 0.813
C2 C3 #3 C4 63 64 37 0 118.149 117.966 0.183 0.001 0.906
C2 C3 #3 C7 63 64 64 0 104.203 108.239 -4.036 0.318 0.866
C4 C3 #3 C7 37 64 64 0 137.646 136.087 1.559 0.045 0.854
C3 C4 #4 C5 64 37 37 0 121.137 112.567 8.570 0.640 0.423
C3 C4 #4 N7 64 37 45 0 119.140 110.199 8.941 1.899 1.156
C5 C4 #4 N7 37 37 45 0 119.720 112.337 7.383 1.263 1.114
C4 C5 #5 C6 37 37 37 0 119.079 119.977 -0.898 0.012 0.669
C4 C5 #5 H5 37 37 5 0 120.133 120.571 -0.438 0.002 0.563
C6 C5 #5 H5 37 37 5 0 120.789 120.571 0.218 0.001 0.563
C1 C6 #6 C5 37 37 37 0 121.588 119.977 1.611 0.038 0.669
C1 C6 #6 N8 37 37 45 0 119.155 112.337 6.818 1.081 1.114
C5 C6 #6 N8 37 37 45 0 119.257 112.337 6.920 1.113 1.114
C3 C7 #7 N6 64 64 65 0 113.037 113.570 -0.533 0.006 0.916
C3 C7 #7 H7 64 64 5 0 128.521 127.405 1.116 0.015 0.546
N6 C7 #7 H7 65 64 5 0 118.442 118.412 0.030 0.000 0.664
N1 C8 #8 N4 66 63 39 0 109.183 110.865 -1.682 0.063 1.012
N1 C8 #8 N5 66 63 39 1 127.370 120.834 6.536 0.979 1.095
N4 C8 #8 N5 39 63 39 1 123.447 119.174 4.273 0.429 1.105
C8 N1 #9 N2 63 66 66 0 105.173 106.735 -1.562 0.076 1.406
N1 N2 #10 N3 66 66 65 0 111.179 111.306 -0.127 0.001 1.932
N2 N3 #11 N4 66 65 39 0 105.150 106.360 -1.210 0.051 1.589
C8 N4 #12 N3 63 39 65 0 109.315 112.087 -2.772 0.220 1.284
C8 N4 #12 H4 63 39 23 0 129.500 127.770 1.730 0.036 0.551
N3 N4 #12 H4 65 39 23 0 121.184 118.352 2.832 0.130 0.752
C2 N5 #13 C8 63 39 63 1 130.236 128.078 2.158 0.089 0.887
C2 N5 #13 N6 63 39 65 0 112.807 112.087 0.720 0.015 1.284
C8 N5 #13 N6 63 39 65 1 116.957 117.990 -1.033 0.027 1.146
C7 N6 #14 N5 64 65 39 0 104.200 101.550 2.650 0.263 1.738
C4 N7 #15 O1 37 45 32 0 117.902 117.857 0.045 0.000 1.298
C4 N7 #15 O2 37 45 32 0 117.125 117.857 -0.732 0.015 1.298
O1 N7 #15 O2 32 45 32 0 124.973 128.036 -3.063 0.308 1.467
C6 N8 #16 O3 37 45 32 0 117.428 117.857 -0.429 0.005 1.298
C6 N8 #16 O4 37 45 32 0 117.692 117.857 -0.165 0.001 1.298
O3 N8 #16 O4 32 45 32 0 124.879 128.036 -3.157 0.328 1.467
TOTAL ANGLE STRAIN ENERGY = 9.9574
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 63 37 37 0 117.771 6.528 0.038 -0.135 -0.215
C6 C1 #1 C2 37 37 63 0 117.771 6.528 0.034 -0.096 -0.173
C2 C1 #1 H1 63 37 5 0 120.690 -0.548 0.038 -0.023 0.434
H1 C1 #1 C2 5 37 63 0 120.690 -0.548 0.006 -0.002 0.216
C6 C1 #1 H1 37 37 5 0 121.539 0.968 0.034 0.021 0.250
H1 C1 #1 C6 5 37 37 0 121.539 0.968 0.006 0.004 0.279
C1 C2 #2 C3 37 63 64 0 122.275 -0.606 0.038 0.003 -0.045
C3 C2 #2 C1 64 63 37 0 122.275 -0.606 0.021 -0.016 0.497
C1 C2 #2 N5 37 63 39 0 131.973 -0.073 0.038 -0.001 0.178
N5 C2 #2 C1 39 63 37 0 131.973 -0.073 0.022 -0.002 0.523
C3 C2 #2 N5 64 63 39 0 105.752 -1.503 0.021 -0.033 0.409
N5 C2 #2 C3 39 63 64 0 105.752 -1.503 0.022 -0.035 0.422
C2 C3 #3 C4 63 64 37 0 118.149 0.183 0.021 0.003 0.299
C4 C3 #3 C2 37 64 63 0 118.149 0.183 0.033 0.001 0.059
C2 C3 #3 C7 63 64 64 0 104.203 -4.036 0.021 -0.045 0.206
C7 C3 #3 C2 64 64 63 0 104.203 -4.036 -0.004 0.001 0.030
C4 C3 #3 C7 37 64 64 0 137.646 1.559 0.033 0.036 0.277
C7 C3 #3 C4 64 64 37 0 137.646 1.559 -0.004 -0.005 0.377
C3 C4 #4 C5 64 37 37 0 121.137 8.570 0.033 -0.164 -0.229
C5 C4 #4 C3 37 37 64 0 121.137 8.570 0.030 -0.147 -0.229
C3 C4 #4 N7 64 37 45 0 119.140 8.941 0.033 0.223 0.300
N7 C4 #4 C3 45 37 64 0 119.140 8.941 0.028 0.189 0.300
C5 C4 #4 N7 37 37 45 0 119.720 7.383 0.030 0.166 0.300
N7 C4 #4 C5 45 37 37 0 119.720 7.383 0.028 0.156 0.300
C4 C5 #5 C6 37 37 37 0 119.079 -0.898 0.030 0.028 -0.411
C6 C5 #5 C4 37 37 37 0 119.079 -0.898 0.024 0.023 -0.411
C4 C5 #5 H5 37 37 5 0 120.133 -0.438 0.030 -0.008 0.250
H5 C5 #5 C4 5 37 37 0 120.133 -0.438 0.006 -0.002 0.279
C6 C5 #5 H5 37 37 5 0 120.789 0.218 0.024 0.003 0.250
H5 C5 #5 C6 5 37 37 0 120.789 0.218 0.006 0.001 0.279
C1 C6 #6 C5 37 37 37 0 121.588 1.611 0.034 -0.056 -0.411
C5 C6 #6 C1 37 37 37 0 121.588 1.611 0.024 -0.041 -0.411
C1 C6 #6 N8 37 37 45 0 119.155 6.818 0.034 0.174 0.300
N8 C6 #6 C1 45 37 37 0 119.155 6.818 0.041 0.211 0.300
C5 C6 #6 N8 37 37 45 0 119.257 6.920 0.024 0.127 0.300
N8 C6 #6 C5 45 37 37 0 119.257 6.920 0.041 0.214 0.300
C3 C7 #7 N6 64 64 65 0 113.037 -0.533 -0.004 0.000 0.079
N6 C7 #7 C3 65 64 64 0 113.037 -0.533 -0.001 0.001 0.403
C3 C7 #7 H7 64 64 5 0 128.521 1.116 -0.004 -0.004 0.369
H7 C7 #7 C3 5 64 64 0 128.521 1.116 0.005 0.001 0.085
N6 C7 #7 H7 65 64 5 0 118.442 0.030 -0.001 0.000 0.436
H7 C7 #7 N6 5 64 65 0 118.442 0.030 0.005 0.000 0.051
N1 C8 #8 N4 66 63 39 0 109.183 -1.682 0.000 0.000 0.525
N4 C8 #8 N1 39 63 66 0 109.183 -1.682 -0.006 0.010 0.436
N1 C8 #8 N5 66 63 39 1 127.370 6.536 0.000 -0.001 0.300
N5 C8 #8 N1 39 63 66 1 127.370 6.536 0.007 0.036 0.300
N4 C8 #8 N5 39 63 39 1 123.447 4.273 -0.006 -0.018 0.300
N5 C8 #8 N4 39 63 39 1 123.447 4.273 0.007 0.024 0.300
C8 N1 #9 N2 63 66 66 0 105.173 -1.562 0.000 0.000 0.234
N2 N1 #9 C8 66 66 63 0 105.173 -1.562 0.010 -0.003 0.077
N1 N2 #10 N3 66 66 65 0 111.179 -0.127 0.010 0.000 0.101
N3 N2 #10 N1 65 66 66 0 111.179 -0.127 0.006 0.000 0.199
N2 N3 #11 N4 66 65 39 0 105.150 -1.210 0.006 -0.005 0.258
N4 N3 #11 N2 39 65 66 0 105.150 -1.210 0.002 -0.002 0.397
C8 N4 #12 N3 63 39 65 0 109.315 -2.772 -0.006 0.029 0.741
N3 N4 #12 C8 65 39 63 0 109.315 -2.772 0.002 -0.006 0.506
C8 N4 #12 H4 63 39 23 0 129.500 1.730 -0.006 -0.010 0.422
H4 N4 #12 C8 23 39 63 0 129.500 1.730 0.002 -0.001 -0.131
N3 N4 #12 H4 65 39 23 0 121.184 2.832 0.002 0.004 0.281
H4 N4 #12 N3 23 39 65 0 121.184 2.832 0.002 -0.001 -0.122
C2 N5 #13 C8 63 39 63 1 130.236 2.158 0.022 0.035 0.300
C8 N5 #13 C2 63 39 63 1 130.236 2.158 0.007 0.012 0.300
C2 N5 #13 N6 63 39 65 0 112.807 0.720 0.022 0.029 0.741
N6 N5 #13 C2 65 39 63 0 112.807 0.720 0.016 0.015 0.506
C8 N5 #13 N6 63 39 65 1 116.957 -1.033 0.007 -0.006 0.300
N6 N5 #13 C8 65 39 63 1 116.957 -1.033 0.016 -0.013 0.300
C7 N6 #14 N5 64 65 39 0 104.200 2.650 -0.001 -0.004 0.644
N5 N6 #14 C7 39 65 64 0 104.200 2.650 0.016 0.057 0.528
C4 N7 #15 O1 37 45 32 0 117.902 0.045 0.028 0.001 0.300
O1 N7 #15 C4 32 45 37 0 117.902 0.045 0.004 0.000 0.300
C4 N7 #15 O2 37 45 32 0 117.125 -0.732 0.028 -0.015 0.300
O2 N7 #15 C4 32 45 37 0 117.125 -0.732 0.004 -0.002 0.300
O1 N7 #15 O2 32 45 32 0 124.973 -3.063 0.004 -0.010 0.300
O2 N7 #15 O1 32 45 32 0 124.973 -3.063 0.004 -0.010 0.300
C6 N8 #16 O3 37 45 32 0 117.428 -0.429 0.041 -0.013 0.300
O3 N8 #16 C6 32 45 37 0 117.428 -0.429 0.005 -0.002 0.300
C6 N8 #16 O4 37 45 32 0 117.692 -0.165 0.041 -0.005 0.300
O4 N8 #16 C6 32 45 37 0 117.692 -0.165 0.004 -0.001 0.300
O3 N8 #16 O4 32 45 32 0 124.879 -3.157 0.005 -0.012 0.300
O4 N8 #16 O3 32 45 32 0 124.879 -3.157 0.004 -0.010 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8710
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 H1 #21 63 37 37 5 0.000 0.000 0.008
C2 C1 H1 C6 #6 63 37 5 37 0.000 0.000 0.008
C6 C1 H1 C2 #2 37 37 5 63 0.000 0.000 0.008
C1 C2 C3 N5 #13 37 63 64 39 0.000 0.000 0.010
C1 C2 N5 C3 #3 37 63 39 64 0.000 0.000 0.010
C3 C2 N5 C1 #1 64 63 39 37 0.000 0.000 0.010
C2 C3 C4 C7 #7 63 64 37 64 -0.400 0.000 -0.011
C2 C3 C7 C4 #4 63 64 64 37 0.364 0.000 -0.011
C4 C3 C7 C2 #2 37 64 64 63 -0.523 0.000 -0.011
C3 C4 C5 N7 #15 64 37 37 45 -0.543 0.000 0.035
C3 C4 N7 C5 #5 64 37 45 37 0.532 0.000 0.035
C5 C4 N7 C3 #3 37 37 45 64 -0.535 0.000 0.035
C4 C5 C6 H5 #22 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 N8 #16 37 37 37 45 -0.071 0.000 0.035
C1 C6 N8 C5 #5 37 37 45 37 0.069 0.000 0.035
C5 C6 N8 C1 #1 37 37 45 37 -0.069 0.000 0.035
C3 C7 N6 H7 #23 64 64 65 5 0.000 0.000 0.052
C3 C7 H7 N6 #14 64 64 5 65 0.000 0.000 0.052
N6 C7 H7 C3 #3 65 64 5 64 0.000 0.000 0.052
N1 C8 N4 N5 #13 66 63 39 39 0.000 0.000 0.050
N1 C8 N5 N4 #12 66 63 39 39 0.059 0.000 0.050
N4 C8 N5 N1 #9 39 63 39 66 0.000 0.000 0.050
C8 N4 N3 H4 #24 63 39 65 23 0.000 0.000 0.021
C8 N4 H4 N3 #11 63 39 23 65 0.000 0.000 0.021
N3 N4 H4 C8 #8 65 39 23 63 0.000 0.000 0.021
C2 N5 C8 N6 #14 63 39 63 65 0.136 0.000 0.020
C2 N5 N6 C8 #8 63 39 65 63 -0.112 0.000 0.020
C8 N5 N6 C2 #2 63 39 65 63 0.116 0.000 0.020
C4 N7 O1 O2 #18 37 45 32 32 -0.289 0.000 0.150
C4 N7 O2 O1 #17 37 45 32 32 0.287 0.000 0.150
O1 N7 O2 C4 #4 32 45 32 37 -0.312 0.000 0.150
C6 N8 O3 O4 #20 37 45 32 32 0.000 0.000 0.150
C6 N8 O4 O3 #19 37 45 32 32 0.000 0.000 0.150
O3 N8 O4 C6 #6 32 45 32 37 0.000 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0014
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 63 64 37 0 0.034 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 C7 37 63 64 64 0 179.621 0.000 0.000 7.000 0.000
C1 C2 #2 N5 #13 C8 37 63 39 63 0 0.418 0.000 0.000 4.000 0.000
C1 C2 #2 N5 #13 N6 37 63 39 65 0 -179.435 0.000 0.000 4.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.161 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 -179.882 0.000 0.000 7.000 0.000
C1 C6 #6 N8 #16 O3 37 37 45 32 0 -172.094 0.034 0.000 1.800 0.000
C1 C6 #6 N8 #16 O4 37 37 45 32 0 7.871 0.034 0.000 1.800 0.000
C2 C1 #1 C6 #6 C5 63 37 37 37 0 0.035 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 N8 63 37 37 45 0 179.954 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 63 64 37 37 0 0.170 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 N7 63 64 37 45 0 179.548 0.000 0.000 7.000 0.000
C2 C3 #3 C7 #7 N6 63 64 64 65 0 0.094 0.000 0.000 7.000 0.000
C2 C3 #3 C7 #7 H7 63 64 64 5 0 -179.899 0.000 0.000 7.000 0.000
C2 N5 #13 C8 #8 N1 63 39 63 66 1 0.100 0.000 0.000 6.000 0.000
C2 N5 #13 C8 #8 N4 63 39 63 39 1 -179.972 0.000 0.000 6.000 0.000
C2 N5 #13 N6 #14 C7 63 39 65 64 0 -0.493 0.000 0.000 4.000 0.000
C3 C2 #2 C1 #1 C6 64 63 37 37 0 -0.135 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 H1 64 63 37 5 0 179.899 0.000 0.000 7.000 0.000
C3 C2 #2 N5 #13 C8 64 63 39 63 0 -179.586 0.000 0.000 4.000 0.000
C3 C2 #2 N5 #13 N6 64 63 39 65 0 0.561 0.000 0.000 4.000 0.000
C3 C4 #4 C5 #5 C6 64 37 37 37 0 -0.266 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 64 37 37 5 0 179.776 0.000 0.000 7.000 0.000
C3 C4 #4 N7 #15 O1 64 37 45 32 0 26.824 0.367 0.000 1.800 0.000
C3 C4 #4 N7 #15 O2 64 37 45 32 0 -153.501 0.358 0.000 1.800 0.000
C3 C7 #7 N6 #14 N5 64 64 65 39 0 0.234 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 N5 37 64 63 39 0 -179.962 0.000 0.000 7.000 0.000
C4 C3 #3 C7 #7 N6 37 64 64 65 0 179.554 0.000 0.000 7.000 0.000
C4 C3 #3 C7 #7 H7 37 64 64 5 0 -0.439 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 N8 37 37 37 45 0 -179.758 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 C7 37 37 64 64 0 -179.236 0.001 0.000 7.000 0.000
C5 C4 #4 N7 #15 O1 37 37 45 32 0 -153.789 0.351 0.000 1.800 0.000
C5 C4 #4 N7 #15 O2 37 37 45 32 0 25.886 0.343 0.000 1.800 0.000
C5 C6 #6 C1 #1 H1 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C5 C6 #6 N8 #16 O3 37 37 45 32 0 7.827 0.033 0.000 1.800 0.000
C5 C6 #6 N8 #16 O4 37 37 45 32 0 -172.208 0.033 0.000 1.800 0.000
C6 C1 #1 C2 #2 N5 37 37 63 39 0 179.861 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 N7 37 37 37 45 0 -179.640 0.000 0.000 7.000 0.000
C7 C3 #3 C2 #2 N5 64 64 63 39 0 -0.375 0.000 0.000 7.000 0.000
C7 C3 #3 C4 #4 N7 64 64 37 45 0 0.142 0.000 0.000 7.000 0.000
C7 N6 #14 N5 #13 C8 64 65 39 63 0 179.633 0.000 0.000 4.000 0.000
C8 N1 #9 N2 #10 N3 63 66 66 65 0 -0.015 0.000 0.000 7.000 0.000
C8 N4 #12 N3 #11 N2 63 39 65 66 0 0.016 0.000 0.000 4.000 0.000
N1 C8 #8 N4 #12 N3 66 63 39 65 0 -0.026 0.000 0.000 4.000 0.000
N1 C8 #8 N4 #12 H4 66 63 39 23 0 179.948 0.000 0.000 4.000 0.000
N1 C8 #8 N5 #13 N6 66 63 39 65 1 179.948 0.000 0.000 6.000 0.000
N1 N2 #10 N3 #11 N4 66 66 65 39 0 -0.001 0.000 0.000 7.000 0.000
N2 N1 #9 C8 #8 N4 66 66 63 39 0 0.024 0.000 0.000 7.000 0.000
N2 N1 #9 C8 #8 N5 66 66 63 39 0 179.961 0.000 0.000 7.000 0.000
N2 N3 #11 N4 #12 H4 66 65 39 23 0 -179.960 0.000 0.000 4.000 0.000
N3 N4 #12 C8 #8 N5 65 39 63 39 0 -179.966 0.000 0.000 4.000 0.000
N4 C8 #8 N5 #13 N6 39 63 39 65 1 -0.124 0.000 0.000 6.000 0.000
N5 C2 #2 C1 #1 H1 39 63 37 5 0 -0.106 0.000 0.000 7.000 0.000
N5 C8 #8 N4 #12 H4 39 63 39 23 0 0.007 0.000 0.000 4.000 0.000
N5 N6 #14 C7 #7 H7 39 65 64 5 0 -179.772 0.000 0.000 7.000 0.000
N7 C4 #4 C5 #5 H5 45 37 37 5 0 0.402 0.000 0.000 7.000 0.000
N8 C6 #6 C1 #1 H1 45 37 37 5 0 -0.080 0.000 0.000 7.000 0.000
N8 C6 #6 C5 #5 H5 45 37 37 5 0 0.200 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.5599
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
55.194 29.408 59.221 -29.812 24.232 1.553
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.818 3.648 5.405 -1.756 -1.732 4.193 0.068
C5 #5 C2 #2 2.798 3.915 5.754 -1.838 1.989 4.193 0.068
C6 #6 C3 #3 2.814 3.707 5.481 -1.774 0.000 4.193 0.068
C7 #7 C1 #1 3.580 0.092 0.472 -0.379 -1.429 4.193 0.068
C7 #7 C5 #5 3.844 -0.037 0.202 -0.239 -1.332 4.193 0.068
C7 #7 C6 #6 4.188 -0.068 0.069 -0.137 1.447 4.193 0.068
C8 #8 C1 #1 3.218 0.771 1.525 -0.754 -1.263 4.193 0.068
C8 #8 C3 #3 3.576 0.095 0.477 -0.382 0.000 4.193 0.068
C8 #8 C6 #6 4.596 -0.054 0.021 -0.074 1.050 4.193 0.068
C8 #8 C7 #7 3.416 0.289 0.802 -0.513 1.102 4.193 0.068
N1 #9 C1 #1 3.205 0.298 0.791 -0.493 5.174 3.955 0.063
N1 #9 C2 #2 3.068 0.612 1.264 -0.653 4.094 3.955 0.063
N1 #9 C3 #3 4.378 -0.048 0.017 -0.065 0.000 3.955 0.063
N1 #9 C7 #7 4.533 -0.041 0.011 -0.051 -3.401 3.955 0.063
N2 #10 C2 #2 4.377 -0.048 0.017 -0.065 0.000 3.955 0.063
N4 #12 C1 #1 4.570 -0.051 0.017 -0.067 -3.230 4.095 0.069
N4 #12 C2 #2 3.731 -0.032 0.221 -0.253 -2.991 4.095 0.069
N4 #12 C3 #3 4.585 -0.050 0.016 -0.066 0.000 4.095 0.069
N4 #12 C7 #7 4.046 -0.069 0.080 -0.149 3.371 4.095 0.069
N5 #13 C4 #4 3.551 0.051 0.400 -0.349 5.939 4.095 0.069
N5 #13 C5 #5 4.160 -0.068 0.056 -0.124 -7.639 4.095 0.069
N5 #13 C6 #6 3.760 -0.040 0.201 -0.240 5.613 4.095 0.069
N5 #13 N2 #10 3.488 -0.034 0.217 -0.251 0.000 3.823 0.069
N5 #13 N3 #11 3.519 -0.008 0.292 -0.300 -18.832 3.938 0.072
N6 #14 C1 #1 3.664 -0.022 0.241 -0.263 7.109 4.055 0.068
N6 #14 C4 #4 3.692 -0.031 0.220 -0.250 -6.257 4.055 0.068
N6 #14 C5 #5 4.678 -0.043 0.010 -0.053 7.446 4.055 0.068
N6 #14 C6 #6 4.649 -0.044 0.011 -0.055 -6.643 4.055 0.068
N6 #14 N1 #9 3.583 -0.063 0.132 -0.195 16.382 3.767 0.070
N6 #14 N3 #11 4.060 -0.067 0.042 -0.109 23.873 3.890 0.072
N6 #14 N4 #12 2.740 2.713 4.208 -1.495 -18.900 3.938 0.072
N7 #15 C1 #1 4.277 -0.065 0.042 -0.107 -10.440 4.115 0.069
N7 #15 C2 #2 3.746 -0.031 0.224 -0.256 -9.022 4.115 0.069
N7 #15 C6 #6 3.752 -0.033 0.220 -0.253 7.903 4.115 0.069
N7 #15 C7 #7 3.184 0.699 1.429 -0.730 9.695 4.115 0.069
N7 #15 N6 #14 4.468 -0.050 0.015 -0.065 -47.122 3.962 0.072
N8 #16 C2 #2 3.763 -0.036 0.212 -0.248 -8.982 4.115 0.069
N8 #16 C3 #3 4.286 -0.065 0.041 -0.106 0.000 4.115 0.069
N8 #16 C4 #4 3.761 -0.036 0.213 -0.249 7.883 4.115 0.069
O1 #17 C2 #2 4.161 -0.059 0.033 -0.092 6.216 3.955 0.064
O1 #17 C3 #3 2.782 2.159 3.408 -1.248 0.000 3.955 0.064
O1 #17 C5 #5 3.543 -0.010 0.254 -0.264 5.407 3.955 0.064
O1 #17 C7 #7 2.948 1.088 1.951 -0.863 -7.995 3.955 0.064
O1 #17 N6 #14 4.269 -0.049 0.014 -0.063 28.258 3.767 0.072
O2 #18 C3 #3 3.538 -0.008 0.258 -0.266 0.000 3.955 0.064
O2 #18 C5 #5 2.771 2.256 3.536 -1.281 6.887 3.955 0.064
O2 #18 C6 #6 4.150 -0.059 0.035 -0.094 -5.468 3.955 0.064
O2 #18 C7 #7 4.344 -0.051 0.019 -0.070 -5.454 3.955 0.064
O3 #19 C1 #1 3.583 -0.024 0.221 -0.245 5.347 3.955 0.064
O3 #19 C4 #4 4.134 -0.060 0.036 -0.096 -5.489 3.955 0.064
O3 #19 C5 #5 2.733 2.611 4.008 -1.397 6.980 3.955 0.064
O4 #20 C1 #1 2.741 2.534 3.906 -1.372 6.960 3.955 0.064
O4 #20 C2 #2 4.147 -0.059 0.035 -0.094 6.237 3.955 0.064
O4 #20 C5 #5 3.577 -0.022 0.226 -0.248 5.356 3.955 0.064
H1 #21 C3 #3 3.443 -0.010 0.082 -0.092 0.000 3.793 0.025
H1 #21 C4 #4 3.908 -0.024 0.017 -0.040 1.674 3.793 0.025
H1 #21 C5 #5 3.441 -0.010 0.083 -0.093 -1.605 3.793 0.025
H1 #21 C8 #8 3.074 0.116 0.308 -0.192 1.762 3.793 0.025
H1 #21 N1 #9 2.623 0.307 0.647 -0.340 -6.300 3.368 0.034
H1 #21 N5 #13 2.895 0.181 0.429 -0.248 8.191 3.633 0.028
H1 #21 N8 #16 2.718 0.502 0.886 -0.385 12.239 3.667 0.028
H1 #21 O4 #20 2.461 0.744 1.268 -0.524 -10.314 3.368 0.034
H5 #22 C1 #1 3.438 -0.009 0.084 -0.093 -1.607 3.793 0.025
H5 #22 C2 #2 3.888 -0.024 0.018 -0.042 -1.918 3.793 0.025
H5 #22 C3 #3 3.438 -0.009 0.084 -0.093 0.000 3.793 0.025
H5 #22 N7 #15 2.694 0.562 0.969 -0.408 12.348 3.667 0.028
H5 #22 N8 #16 2.698 0.551 0.954 -0.403 12.329 3.667 0.028
H5 #22 O2 #18 2.515 0.568 1.024 -0.456 -10.098 3.368 0.034
H5 #22 O3 #19 2.437 0.837 1.395 -0.558 -10.414 3.368 0.034
H7 #23 C2 #2 3.283 0.020 0.145 -0.126 -1.699 3.793 0.025
H7 #23 C4 #4 3.135 0.078 0.247 -0.169 1.560 3.793 0.025
H7 #23 N5 #13 3.148 0.022 0.166 -0.144 7.542 3.633 0.028
H7 #23 N7 #15 3.188 0.018 0.156 -0.138 13.954 3.667 0.028
H7 #23 O1 #17 2.582 0.398 0.784 -0.386 -9.841 3.368 0.034
H4 #24 N5 #13 2.786 0.064 0.268 -0.204 15.308 3.299 0.034
H4 #24 N6 #14 2.601 -0.017 0.017 -0.035 -23.906 2.602 0.017
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,3,6-TRICHLOROPHENYL ACETATE 981051407
New Structure Name/Conformational Index: CITDIS
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB CL2 #3 CL C3 #4 CB
CL3 #5 CL C4 #6 CB H4 #7 HC C5 #8 CB
H5 #9 HC C6 #10 CB CL6 #11 CL O1 #12 OC=O
C7 #13 COO O7 #14 O=CO C8 #15 CR H81 #16 HC
H82 #17 HC H83 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 CL2 #3 12 C3 #4 37
CL3 #5 12 C4 #6 37 H4 #7 5 C5 #8 37
H5 #9 5 C6 #10 37 CL6 #11 12 O1 #12 6
C7 #13 3 O7 #14 7 C8 #15 1 H81 #16 5
H82 #17 5 H83 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 CL2 #3 0.000 C3 #4 0.000
CL3 #5 0.000 C4 #6 0.000 H4 #7 0.000 C5 #8 0.000
H5 #9 0.000 C6 #10 0.000 CL6 #11 0.000 O1 #12 0.000
C7 #13 0.000 O7 #14 0.000 C8 #15 0.000 H81 #16 0.000
H82 #17 0.000 H83 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.083 C2 #2 0.177 CL2 #3 -0.177 C3 #4 0.177
CL3 #5 -0.177 C4 #6 -0.150 H4 #7 0.150 C5 #8 -0.150
H5 #9 0.150 C6 #10 0.177 CL6 #11 -0.177 O1 #12 -0.232
C7 #13 0.659 O7 #14 -0.570 C8 #15 0.061 H81 #16 0.000
H82 #17 0.000 H83 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 32.12372
Bond Stretching 2.26946
Angle Bending 4.55701
Out-of-Plane Bending 0.01303
Stretch-Bend 0.13750
Bond Torsion
Rotatable Bonds 4.15576
Ring Bonds 0.04742
Total Torsion 4.20318
Nonbonded
vdW Repulsion 45.29844
vdW Attraction -24.41479
Net vdW 20.88364
Electrostatic 0.05990
RMS gradient = 3.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.403 1.374 0.029 0.322 5.573
C1 #1 C6 #10 37 37 0 1.400 1.374 0.026 0.256 5.573
C1 #1 O1 #12 37 6 0 1.401 1.376 0.025 0.239 5.614
C2 #2 CL2 #3 37 12 0 1.733 1.721 0.012 0.036 3.378
C2 #2 C3 #4 37 37 0 1.401 1.374 0.027 0.277 5.573
C3 #4 CL3 #5 37 12 0 1.729 1.721 0.008 0.015 3.378
C3 #4 C4 #6 37 37 0 1.400 1.374 0.026 0.267 5.573
C4 #6 H4 #7 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #6 C5 #8 37 37 0 1.397 1.374 0.023 0.204 5.573
C5 #8 H5 #9 37 5 0 1.088 1.084 0.004 0.005 5.306
C5 #8 C6 #10 37 37 0 1.394 1.374 0.020 0.155 5.573
C6 #10 CL6 #11 37 12 0 1.725 1.721 0.004 0.004 3.378
O1 #12 C7 #13 6 3 0 1.390 1.355 0.035 0.465 5.801
C7 #13 O7 #14 3 7 0 1.224 1.222 0.002 0.003 12.950
C7 #13 C8 #15 3 1 0 1.499 1.492 0.007 0.014 4.190
C8 #15 H81 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #15 H82 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #15 H83 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.2695
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.787 119.977 0.810 0.010 0.669
C2 C1 #1 O1 37 37 6 0 119.789 116.495 3.294 0.225 0.968
C6 C1 #1 O1 37 37 6 0 119.387 116.495 2.892 0.174 0.968
C1 C2 #2 CL2 37 37 12 0 119.533 118.495 1.038 0.022 0.950
C1 C2 #2 C3 37 37 37 0 119.011 119.977 -0.966 0.014 0.669
CL2 C2 #2 C3 12 37 37 0 121.453 118.495 2.958 0.179 0.950
C2 C3 #4 CL3 37 37 12 0 122.504 118.495 4.009 0.325 0.950
C2 C3 #4 C4 37 37 37 0 120.163 119.977 0.186 0.001 0.669
CL3 C3 #4 C4 12 37 37 0 117.332 118.495 -1.163 0.028 0.950
C3 C4 #6 H4 37 37 5 0 120.282 120.571 -0.289 0.001 0.563
C3 C4 #6 C5 37 37 37 0 120.360 119.977 0.383 0.002 0.669
H4 C4 #6 C5 5 37 37 0 119.357 120.571 -1.214 0.018 0.563
C4 C5 #8 H5 37 37 5 0 119.630 120.571 -0.941 0.011 0.563
C4 C5 #8 C6 37 37 37 0 119.882 119.977 -0.095 0.000 0.669
H5 C5 #8 C6 5 37 37 0 120.487 120.571 -0.084 0.000 0.563
C1 C6 #10 C5 37 37 37 0 119.775 119.977 -0.202 0.001 0.669
C1 C6 #10 CL6 37 37 12 0 121.522 118.495 3.027 0.187 0.950
C5 C6 #10 CL6 37 37 12 0 118.702 118.495 0.207 0.001 0.950
C1 O1 #12 C7 37 6 3 0 111.509 95.300 16.209 3.136 0.614
O1 C7 #13 O7 6 3 7 0 126.434 124.425 2.009 0.101 1.155
O1 C7 #13 C8 6 3 1 0 108.989 109.716 -0.727 0.012 1.043
O7 C7 #13 C8 7 3 1 0 124.577 124.410 0.167 0.001 0.938
C7 C8 #15 H81 3 1 5 0 109.810 108.385 1.425 0.029 0.650
C7 C8 #15 H82 3 1 5 0 109.312 108.385 0.927 0.012 0.650
C7 C8 #15 H83 3 1 5 0 109.808 108.385 1.423 0.029 0.650
H81 C8 #15 H82 5 1 5 0 108.592 108.836 -0.244 0.001 0.516
H81 C8 #15 H83 5 1 5 0 110.694 108.836 1.858 0.039 0.516
H82 C8 #15 H83 5 1 5 0 108.591 108.836 -0.245 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.5570
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.787 0.810 0.029 -0.024 -0.411
C6 C1 #1 C2 37 37 37 0 120.787 0.810 0.026 -0.022 -0.411
C2 C1 #1 O1 37 37 6 0 119.789 3.294 0.029 0.082 0.339
O1 C1 #1 C2 6 37 37 0 119.789 3.294 0.025 0.171 0.830
C6 C1 #1 O1 37 37 6 0 119.387 2.892 0.026 0.064 0.339
O1 C1 #1 C6 6 37 37 0 119.387 2.892 0.025 0.150 0.830
C1 C2 #2 CL2 37 37 12 0 119.533 1.038 0.029 0.023 0.300
CL2 C2 #2 C1 12 37 37 0 119.533 1.038 0.012 0.016 0.500
C1 C2 #2 C3 37 37 37 0 119.011 -0.966 0.029 0.029 -0.411
C3 C2 #2 C1 37 37 37 0 119.011 -0.966 0.027 0.027 -0.411
CL2 C2 #2 C3 12 37 37 0 121.453 2.958 0.012 0.046 0.500
C3 C2 #2 CL2 37 37 12 0 121.453 2.958 0.027 0.060 0.300
C2 C3 #4 CL3 37 37 12 0 122.504 4.009 0.027 0.082 0.300
CL3 C3 #4 C2 12 37 37 0 122.504 4.009 0.008 0.039 0.500
C2 C3 #4 C4 37 37 37 0 120.163 0.186 0.027 -0.005 -0.411
C4 C3 #4 C2 37 37 37 0 120.163 0.186 0.026 -0.005 -0.411
CL3 C3 #4 C4 12 37 37 0 117.332 -1.163 0.008 -0.011 0.500
C4 C3 #4 CL3 37 37 12 0 117.332 -1.163 0.026 -0.023 0.300
C3 C4 #6 H4 37 37 5 0 120.282 -0.289 0.026 -0.005 0.250
H4 C4 #6 C3 5 37 37 0 120.282 -0.289 0.004 -0.001 0.279
C3 C4 #6 C5 37 37 37 0 120.360 0.383 0.026 -0.010 -0.411
C5 C4 #6 C3 37 37 37 0 120.360 0.383 0.023 -0.009 -0.411
H4 C4 #6 C5 5 37 37 0 119.357 -1.214 0.004 -0.004 0.279
C5 C4 #6 H4 37 37 5 0 119.357 -1.214 0.023 -0.018 0.250
C4 C5 #8 H5 37 37 5 0 119.630 -0.941 0.023 -0.014 0.250
H5 C5 #8 C4 5 37 37 0 119.630 -0.941 0.004 -0.003 0.279
C4 C5 #8 C6 37 37 37 0 119.882 -0.095 0.023 0.002 -0.411
C6 C5 #8 C4 37 37 37 0 119.882 -0.095 0.020 0.002 -0.411
H5 C5 #8 C6 5 37 37 0 120.487 -0.084 0.004 0.000 0.279
C6 C5 #8 H5 37 37 5 0 120.487 -0.084 0.020 -0.001 0.250
C1 C6 #10 C5 37 37 37 0 119.775 -0.202 0.026 0.005 -0.411
C5 C6 #10 C1 37 37 37 0 119.775 -0.202 0.020 0.004 -0.411
C1 C6 #10 CL6 37 37 12 0 121.522 3.027 0.026 0.059 0.300
CL6 C6 #10 C1 12 37 37 0 121.522 3.027 0.004 0.015 0.500
C5 C6 #10 CL6 37 37 12 0 118.702 0.207 0.020 0.003 0.300
CL6 C6 #10 C5 12 37 37 0 118.702 0.207 0.004 0.001 0.500
C1 O1 #12 C7 37 6 3 0 111.509 16.209 0.025 -0.325 -0.320
C7 O1 #12 C1 3 6 37 0 111.509 16.209 0.035 -0.317 -0.225
O1 C7 #13 O7 6 3 7 0 126.434 2.009 0.035 0.086 0.494
O7 C7 #13 O1 7 3 6 0 126.434 2.009 0.002 0.005 0.578
O1 C7 #13 C8 6 3 1 0 108.989 -0.727 0.035 -0.046 0.732
C8 C7 #13 O1 1 3 6 0 108.989 -0.727 0.007 -0.004 0.338
O7 C7 #13 C8 7 3 1 0 124.577 0.167 0.002 0.001 0.856
C8 C7 #13 O7 1 3 7 0 124.577 0.167 0.007 0.000 0.154
C7 C8 #15 H81 3 1 5 0 109.810 1.425 0.007 0.004 0.157
H81 C8 #15 C7 5 1 3 0 109.810 1.425 0.000 0.000 0.115
C7 C8 #15 H82 3 1 5 0 109.312 0.927 0.007 0.003 0.157
H82 C8 #15 C7 5 1 3 0 109.312 0.927 0.001 0.000 0.115
C7 C8 #15 H83 3 1 5 0 109.808 1.423 0.007 0.004 0.157
H83 C8 #15 C7 5 1 3 0 109.808 1.423 0.000 0.000 0.115
H81 C8 #15 H82 5 1 5 0 108.592 -0.244 0.000 0.000 0.115
H82 C8 #15 H81 5 1 5 0 108.592 -0.244 0.001 0.000 0.115
H81 C8 #15 H83 5 1 5 0 110.694 1.858 0.000 0.000 0.115
H83 C8 #15 H81 5 1 5 0 110.694 1.858 0.000 0.000 0.115
H82 C8 #15 H83 5 1 5 0 108.591 -0.245 0.001 0.000 0.115
H83 C8 #15 H82 5 1 5 0 108.591 -0.245 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1375
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O1 #12 37 37 37 6 -1.942 0.004 0.048
C2 C1 O1 C6 #10 37 37 6 37 1.922 0.004 0.048
C6 C1 O1 C2 #2 37 37 6 37 -1.915 0.004 0.048
C1 C2 CL2 C3 #4 37 37 12 37 -0.504 0.000 0.035
C1 C2 C3 CL2 #3 37 37 37 12 0.501 0.000 0.035
CL2 C2 C3 C1 #1 12 37 37 37 -0.514 0.000 0.035
C2 C3 CL3 C4 #6 37 37 12 37 -0.350 0.000 0.035
C2 C3 C4 CL3 #5 37 37 37 12 0.341 0.000 0.035
CL3 C3 C4 C2 #2 12 37 37 37 -0.332 0.000 0.035
C3 C4 H4 C5 #8 37 37 5 37 -0.283 0.000 0.015
C3 C4 C5 H4 #7 37 37 37 5 0.283 0.000 0.015
H4 C4 C5 C3 #4 5 37 37 37 -0.280 0.000 0.015
C4 C5 H5 C6 #10 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #9 37 37 37 5 0.000 0.000 0.015
H5 C5 C6 C4 #6 5 37 37 37 0.000 0.000 0.015
C1 C6 C5 CL6 #11 37 37 37 12 -0.405 0.000 0.035
C1 C6 CL6 C5 #8 37 37 12 37 0.412 0.000 0.035
C5 C6 CL6 C1 #1 37 37 12 37 -0.400 0.000 0.035
O1 C7 O7 C8 #15 6 3 7 1 0.000 0.000 0.141
O1 C7 C8 O7 #14 6 3 1 7 0.000 0.000 0.141
O7 C7 C8 O1 #12 7 3 1 6 0.000 0.000 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0130
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #4 CL3 37 37 37 12 0 179.772 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #4 C4 37 37 37 37 0 -0.632 0.001 0.000 7.000 0.000
C1 C6 #10 C5 #8 C4 37 37 37 37 0 0.581 0.001 0.000 7.000 0.000
C1 C6 #10 C5 #8 H5 37 37 37 5 0 -179.479 0.001 0.000 7.000 0.000
C1 O1 #12 C7 #13 O7 37 6 3 7 0 0.035 0.189 0.635 5.890 -0.446
C1 O1 #12 C7 #13 C8 37 6 3 1 0 -179.949 0.000 -0.677 5.854 0.521
C2 C1 #1 C6 #10 C5 37 37 37 37 0 -1.636 0.006 0.000 7.000 0.000
C2 C1 #1 C6 #10 CL6 37 37 37 12 0 177.890 0.009 0.000 7.000 0.000
C2 C1 #1 O1 #12 C7 37 37 6 3 0 91.466 2.574 0.000 2.576 0.000
C2 C3 #4 C4 #6 H4 37 37 37 5 0 179.929 0.000 0.000 7.000 0.000
C2 C3 #4 C4 #6 C5 37 37 37 37 0 -0.399 0.000 0.000 7.000 0.000
CL2 C2 #2 C1 #1 C6 12 37 37 37 0 -177.771 0.011 0.000 7.000 0.000
CL2 C2 #2 C1 #1 O1 12 37 37 6 0 -0.009 0.000 0.000 7.000 0.000
CL2 C2 #2 C3 #4 CL3 12 37 37 12 0 -0.815 0.001 0.000 7.000 0.000
CL2 C2 #2 C3 #4 C4 12 37 37 37 0 178.780 0.003 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 1.653 0.006 0.000 7.000 0.000
C3 C2 #2 C1 #1 O1 37 37 37 6 0 179.415 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #8 H5 37 37 37 5 0 -179.513 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #8 C6 37 37 37 37 0 0.427 0.000 0.000 7.000 0.000
CL3 C3 #4 C4 #6 H4 12 37 37 5 0 -0.455 0.000 0.000 7.000 0.000
CL3 C3 #4 C4 #6 C5 12 37 37 37 0 179.217 0.001 0.000 7.000 0.000
C4 C5 #8 C6 #10 CL6 37 37 37 12 0 -178.957 0.002 0.000 7.000 0.000
H4 C4 #6 C5 #8 H5 5 37 37 5 0 0.162 0.000 0.000 7.000 0.000
H4 C4 #6 C5 #8 C6 5 37 37 37 0 -179.897 0.000 0.000 7.000 0.000
C5 C6 #10 C1 #1 O1 37 37 37 6 0 -179.407 0.001 0.000 7.000 0.000
H5 C5 #8 C6 #10 CL6 5 37 37 12 0 0.983 0.002 0.000 7.000 0.000
C6 C1 #1 O1 #12 C7 37 37 6 3 0 -90.740 2.576 0.000 2.576 0.000
CL6 C6 #10 C1 #1 O1 12 37 37 6 0 0.118 0.000 0.000 7.000 0.000
O1 C7 #13 C8 #15 H81 6 3 1 5 0 60.985 -0.477 0.000 -0.624 0.330
O1 C7 #13 C8 #15 H82 6 3 1 5 0 -179.981 0.000 0.000 -0.624 0.330
O1 C7 #13 C8 #15 H83 6 3 1 5 0 -60.951 -0.477 0.000 -0.624 0.330
O7 C7 #13 C8 #15 H81 7 3 1 5 0 -118.999 -0.599 0.659 -1.407 0.308
O7 C7 #13 C8 #15 H82 7 3 1 5 0 0.034 0.967 0.659 -1.407 0.308
O7 C7 #13 C8 #15 H83 7 3 1 5 0 119.065 -0.598 0.659 -1.407 0.308
TOTAL TORSION STRAIN ENERGY = 4.2032
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.099 20.884 45.298 -24.415 0.060 4.156
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL3 #5 C1 #1 4.034 -0.133 0.191 -0.324 -0.891 4.142 0.136
CL3 #5 CL2 #3 3.235 1.980 4.507 -2.527 2.375 4.089 0.276
C4 #6 C1 #1 2.785 4.092 5.985 -1.892 -1.087 4.193 0.068
C4 #6 CL2 #3 4.036 -0.133 0.190 -0.323 1.618 4.142 0.136
H4 #7 C1 #1 3.874 -0.024 0.019 -0.043 1.047 3.793 0.025
H4 #7 C2 #2 3.416 -0.007 0.091 -0.097 1.908 3.793 0.025
H4 #7 CL3 #5 2.807 0.736 1.379 -0.643 -2.314 3.713 0.053
C5 #8 C2 #2 2.811 3.748 5.535 -1.787 -2.312 4.193 0.068
C5 #8 CL2 #3 4.544 -0.108 0.041 -0.149 1.919 4.142 0.136
C5 #8 CL3 #5 3.991 -0.129 0.219 -0.348 1.636 4.142 0.136
H5 #9 C1 #1 3.407 -0.005 0.094 -0.099 0.891 3.793 0.025
H5 #9 C2 #2 3.898 -0.024 0.017 -0.041 2.233 3.793 0.025
H5 #9 C3 #4 3.409 -0.006 0.093 -0.098 1.911 3.793 0.025
H5 #9 H4 #7 2.468 0.060 0.204 -0.144 2.225 2.970 0.022
C6 #10 CL2 #3 4.024 -0.132 0.197 -0.330 -1.915 4.142 0.136
C6 #10 C3 #4 2.799 3.896 5.729 -1.832 2.738 4.193 0.068
C6 #10 CL3 #5 4.527 -0.109 0.043 -0.152 -2.273 4.142 0.136
C6 #10 H4 #7 3.398 -0.004 0.097 -0.101 1.918 3.793 0.025
CL6 #11 C2 #2 4.035 -0.133 0.191 -0.324 -1.910 4.142 0.136
CL6 #11 C3 #4 4.524 -0.110 0.043 -0.153 -2.274 4.142 0.136
CL6 #11 C4 #6 3.992 -0.129 0.218 -0.347 1.636 4.142 0.136
CL6 #11 H5 #9 2.834 0.647 1.252 -0.606 -2.293 3.713 0.053
O1 #12 CL2 #3 2.968 1.492 2.954 -1.462 3.396 3.866 0.132
O1 #12 C3 #4 3.699 -0.051 0.137 -0.188 -2.734 3.936 0.063
O1 #12 C4 #6 4.186 -0.055 0.028 -0.084 2.734 3.936 0.063
O1 #12 C5 #8 3.692 -0.050 0.140 -0.190 2.321 3.936 0.063
O1 #12 CL6 #11 3.000 1.279 2.644 -1.366 3.361 3.866 0.132
C7 #13 C2 #2 3.168 0.679 1.386 -0.707 9.029 4.095 0.067
C7 #13 CL2 #3 3.486 0.122 0.832 -0.710 -10.953 4.038 0.136
C7 #13 C3 #4 4.392 -0.058 0.027 -0.085 8.721 4.095 0.067
C7 #13 C5 #8 4.380 -0.058 0.028 -0.086 -7.409 4.095 0.067
C7 #13 C6 #10 3.154 0.724 1.451 -0.728 9.068 4.095 0.067
C7 #13 CL6 #11 3.505 0.096 0.782 -0.686 -10.896 4.038 0.136
O7 #14 C1 #1 2.649 3.069 4.581 -1.512 -4.339 3.916 0.061
O7 #14 C2 #2 3.300 0.121 0.491 -0.370 -10.000 3.916 0.061
O7 #14 CL2 #3 3.774 -0.127 0.163 -0.290 8.761 3.845 0.128
O7 #14 C3 #4 4.284 -0.049 0.019 -0.068 -7.731 3.916 0.061
O7 #14 C5 #8 4.271 -0.049 0.020 -0.069 6.571 3.916 0.061
O7 #14 C6 #10 3.284 0.138 0.520 -0.382 -10.050 3.916 0.061
O7 #14 CL6 #11 3.774 -0.127 0.163 -0.290 8.761 3.845 0.128
C8 #15 C1 #1 3.622 0.001 0.288 -0.287 0.341 4.075 0.067
C8 #15 C2 #2 4.462 -0.053 0.020 -0.073 0.795 4.075 0.067
C8 #15 CL2 #3 4.402 -0.108 0.041 -0.149 -0.805 4.017 0.136
C8 #15 C6 #10 4.450 -0.053 0.021 -0.075 0.797 4.075 0.067
C8 #15 CL6 #11 4.431 -0.105 0.038 -0.143 -0.800 4.017 0.136
H81 #16 C1 #1 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025
H81 #16 CL2 #3 4.075 -0.041 0.016 -0.057 0.000 3.713 0.053
H81 #16 O1 #12 2.620 0.270 0.602 -0.332 0.000 3.325 0.035
H81 #16 O7 #14 3.107 -0.031 0.072 -0.103 0.000 3.280 0.036
H82 #17 O1 #12 3.294 -0.035 0.040 -0.075 0.000 3.325 0.035
H82 #17 O7 #14 2.555 0.330 0.695 -0.365 0.000 3.280 0.036
H83 #18 C1 #1 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025
H83 #18 CL6 #11 4.111 -0.040 0.014 -0.054 0.000 3.713 0.053
H83 #18 O1 #12 2.619 0.271 0.602 -0.332 0.000 3.325 0.035
H83 #18 O7 #14 3.107 -0.031 0.072 -0.103 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-BENZOYLGLYCINE ETHYL-THIOL ESTER PEPSEQ A=1 GLY* 981051407
New Structure Name/Conformational Index: CITNOI10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S O1 #2 O=C O2 #3 O=CN N1 #4 NC=O
C1 #5 CR C2 #6 CR C3 #7 C=OS C4 #8 CR
C5 #9 C=ON C6 #10 CB C7 #11 CB C8 #12 CB
C9 #13 CB C10 #14 CB C11 #15 CB H1 #16 HNCO
H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 O1 #2 7 O2 #3 7 N1 #4 10
C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1
C5 #9 3 C6 #10 37 C7 #11 37 C8 #12 37
C9 #13 37 C10 #14 37 C11 #15 37 H1 #16 28
H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 O1 #2 -0.570 O2 #3 -0.570 N1 #4 -0.730
C1 #5 0.000 C2 #6 0.230 C3 #7 0.650 C4 #8 0.361
C5 #9 0.544 C6 #10 0.086 C7 #11 -0.150 C8 #12 -0.150
C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 H1 #16 0.370
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.150
H10 #25 0.150 H11 #26 0.150 H12 #27 0.150 H13 #28 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 32.01893
Bond Stretching 2.42013
Angle Bending 5.77895
Out-of-Plane Bending -0.40500
Stretch-Bend 0.53837
Bond Torsion
Rotatable Bonds 0.61707
Ring Bonds 0.04840
Total Torsion 0.66547
Nonbonded
vdW Repulsion 51.02408
vdW Attraction -27.39075
Net vdW 23.63333
Electrostatic -0.61232
RMS gradient = 2.60E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #6 15 1 0 1.817 1.805 0.012 0.029 2.893
S1 #1 C3 #7 15 3 0 1.769 1.748 0.021 0.112 3.536
O1 #2 C3 #7 7 3 0 1.227 1.222 0.005 0.025 12.950
O2 #3 C5 #9 7 3 0 1.225 1.222 0.003 0.011 12.950
N1 #4 C4 #8 10 1 0 1.456 1.436 0.020 0.128 4.664
N1 #4 C5 #9 10 3 0 1.381 1.369 0.012 0.056 5.829
N1 #4 H1 #16 10 28 0 1.012 1.015 -0.003 0.004 6.663
C1 #5 C2 #6 1 1 0 1.519 1.508 0.011 0.038 4.258
C1 #5 H2 #17 1 5 0 1.095 1.093 0.002 0.002 4.766
C1 #5 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #5 H4 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #6 H5 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #6 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 C4 #8 3 1 0 1.531 1.492 0.039 0.426 4.190
C4 #8 H7 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #8 H8 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #9 C6 #10 3 37 1 1.489 1.457 0.032 0.303 4.488
C6 #10 C7 #11 37 37 0 1.401 1.374 0.027 0.279 5.573
C6 #10 C11 #15 37 37 0 1.400 1.374 0.026 0.266 5.573
C7 #11 C8 #12 37 37 0 1.397 1.374 0.023 0.202 5.573
C7 #11 H9 #24 37 5 0 1.086 1.084 0.002 0.002 5.306
C8 #12 C9 #13 37 37 0 1.395 1.374 0.021 0.169 5.573
C8 #12 H10 #25 37 5 0 1.087 1.084 0.003 0.005 5.306
C9 #13 C10 #14 37 37 0 1.394 1.374 0.020 0.160 5.573
C9 #13 H11 #26 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #14 C11 #15 37 37 0 1.396 1.374 0.022 0.182 5.573
C10 #14 H12 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #15 H13 #28 37 5 0 1.088 1.084 0.004 0.007 5.306
TOTAL BOND STRAIN ENERGY = 2.4201
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 98.828 97.326 1.502 0.065 1.325
C4 N1 #4 C5 1 10 3 0 119.640 119.600 0.040 0.000 0.821
C4 N1 #4 H1 1 10 28 0 117.147 120.066 -2.919 0.105 0.552
C5 N1 #4 H1 3 10 28 0 117.807 120.277 -2.470 0.078 0.575
C2 C1 #5 H2 1 1 5 0 111.525 110.549 0.976 0.013 0.636
C2 C1 #5 H3 1 1 5 0 111.860 110.549 1.311 0.024 0.636
C2 C1 #5 H4 1 1 5 0 109.783 110.549 -0.766 0.008 0.636
H2 C1 #5 H3 5 1 5 0 108.522 108.836 -0.314 0.001 0.516
H2 C1 #5 H4 5 1 5 0 107.561 108.836 -1.275 0.019 0.516
H3 C1 #5 H4 5 1 5 0 107.411 108.836 -1.425 0.023 0.516
S1 C2 #6 C1 15 1 1 0 111.504 107.397 4.107 0.267 0.743
S1 C2 #6 H5 15 1 5 0 110.404 109.609 0.795 0.008 0.576
S1 C2 #6 H6 15 1 5 0 107.597 109.609 -2.012 0.052 0.576
C1 C2 #6 H5 1 1 5 0 110.779 110.549 0.230 0.001 0.636
C1 C2 #6 H6 1 1 5 0 109.212 110.549 -1.337 0.025 0.636
H5 C2 #6 H6 5 1 5 0 107.189 108.836 -1.647 0.031 0.516
S1 C3 #7 O1 15 3 7 0 120.412 123.313 -2.901 0.207 1.101
S1 C3 #7 C4 15 3 1 0 116.747 113.612 3.135 0.216 1.024
O1 C3 #7 C4 7 3 1 0 122.557 124.410 -1.853 0.072 0.938
N1 C4 #8 C3 10 1 3 0 116.671 102.655 14.016 2.463 0.634
N1 C4 #8 H7 10 1 5 0 109.163 107.646 1.517 0.037 0.740
N1 C4 #8 H8 10 1 5 0 106.519 107.646 -1.127 0.021 0.740
C3 C4 #8 H7 3 1 5 0 107.981 108.385 -0.404 0.002 0.650
C3 C4 #8 H8 3 1 5 0 107.475 108.385 -0.910 0.012 0.650
H7 C4 #8 H8 5 1 5 0 108.811 108.836 -0.025 0.000 0.516
O2 C5 #9 N1 7 3 10 0 122.855 127.152 -4.297 0.378 0.907
O2 C5 #9 C6 7 3 37 1 120.631 119.968 0.663 0.007 0.734
N1 C5 #9 C6 10 3 37 1 116.449 112.495 3.954 0.367 1.101
C5 C6 #10 C7 3 37 37 1 121.980 114.475 7.505 0.934 0.798
C5 C6 #10 C11 3 37 37 1 118.366 114.475 3.891 0.258 0.798
C7 C6 #10 C11 37 37 37 0 119.647 119.977 -0.330 0.002 0.669
C6 C7 #11 C8 37 37 37 0 119.956 119.977 -0.021 0.000 0.669
C6 C7 #11 H9 37 37 5 0 121.190 120.571 0.619 0.005 0.563
C8 C7 #11 H9 37 37 5 0 118.833 120.571 -1.738 0.038 0.563
C7 C8 #12 C9 37 37 37 0 120.116 119.977 0.139 0.000 0.669
C7 C8 #12 H10 37 37 5 0 120.036 120.571 -0.535 0.004 0.563
C9 C8 #12 H10 37 37 5 0 119.845 120.571 -0.726 0.007 0.563
C8 C9 #13 C10 37 37 37 0 120.112 119.977 0.135 0.000 0.669
C8 C9 #13 H11 37 37 5 0 119.986 120.571 -0.585 0.004 0.563
C10 C9 #13 H11 37 37 5 0 119.900 120.571 -0.671 0.006 0.563
C9 C10 #14 C11 37 37 37 0 119.972 119.977 -0.005 0.000 0.669
C9 C10 #14 H12 37 37 5 0 120.102 120.571 -0.469 0.003 0.563
C11 C10 #14 H12 37 37 5 0 119.925 120.571 -0.646 0.005 0.563
C6 C11 #15 C10 37 37 37 0 120.186 119.977 0.209 0.001 0.669
C6 C11 #15 H13 37 37 5 0 120.172 120.571 -0.399 0.002 0.563
C10 C11 #15 H13 37 37 5 0 119.641 120.571 -0.930 0.011 0.563
TOTAL ANGLE STRAIN ENERGY = 5.7789
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 98.828 1.502 0.012 0.014 0.300
C3 S1 #1 C2 3 15 1 0 98.828 1.502 0.021 0.024 0.300
C4 N1 #4 C5 1 10 3 0 119.640 0.040 0.020 0.000 -0.021
C5 N1 #4 C4 3 10 1 0 119.640 0.040 0.012 0.000 0.340
C4 N1 #4 H1 1 10 28 0 117.147 -2.919 0.020 -0.023 0.155
H1 N1 #4 C4 28 10 1 0 117.147 -2.919 -0.003 -0.001 -0.051
C5 N1 #4 H1 3 10 28 0 117.807 -2.470 0.012 -0.010 0.137
H1 N1 #4 C5 28 10 3 0 117.807 -2.470 -0.003 0.001 0.066
C2 C1 #5 H2 1 1 5 0 111.525 0.976 0.011 0.006 0.227
H2 C1 #5 C2 5 1 1 0 111.525 0.976 0.002 0.000 0.070
C2 C1 #5 H3 1 1 5 0 111.860 1.311 0.011 0.008 0.227
H3 C1 #5 C2 5 1 1 0 111.860 1.311 0.002 0.000 0.070
C2 C1 #5 H4 1 1 5 0 109.783 -0.766 0.011 -0.005 0.227
H4 C1 #5 C2 5 1 1 0 109.783 -0.766 0.002 0.000 0.070
H2 C1 #5 H3 5 1 5 0 108.522 -0.314 0.002 0.000 0.115
H3 C1 #5 H2 5 1 5 0 108.522 -0.314 0.002 0.000 0.115
H2 C1 #5 H4 5 1 5 0 107.561 -1.275 0.002 -0.001 0.115
H4 C1 #5 H2 5 1 5 0 107.561 -1.275 0.002 -0.001 0.115
H3 C1 #5 H4 5 1 5 0 107.411 -1.425 0.002 -0.001 0.115
H4 C1 #5 H3 5 1 5 0 107.411 -1.425 0.002 -0.001 0.115
S1 C2 #6 C1 15 1 1 0 111.504 4.107 0.012 0.027 0.217
C1 C2 #6 S1 1 1 15 0 111.504 4.107 0.011 0.016 0.139
S1 C2 #6 H5 15 1 5 0 110.404 0.795 0.012 0.006 0.255
H5 C2 #6 S1 5 1 15 0 110.404 0.795 0.001 0.000 0.018
S1 C2 #6 H6 15 1 5 0 107.597 -2.012 0.012 -0.015 0.255
H6 C2 #6 S1 5 1 15 0 107.597 -2.012 0.002 0.000 0.018
C1 C2 #6 H5 1 1 5 0 110.779 0.230 0.011 0.001 0.227
H5 C2 #6 C1 5 1 1 0 110.779 0.230 0.001 0.000 0.070
C1 C2 #6 H6 1 1 5 0 109.212 -1.337 0.011 -0.009 0.227
H6 C2 #6 C1 5 1 1 0 109.212 -1.337 0.002 0.000 0.070
H5 C2 #6 H6 5 1 5 0 107.189 -1.647 0.001 -0.001 0.115
H6 C2 #6 H5 5 1 5 0 107.189 -1.647 0.002 -0.001 0.115
S1 C3 #7 O1 15 3 7 0 120.412 -2.901 0.021 -0.078 0.500
O1 C3 #7 S1 7 3 15 0 120.412 -2.901 0.005 -0.011 0.300
S1 C3 #7 C4 15 3 1 0 116.747 3.135 0.021 0.084 0.500
C4 C3 #7 S1 1 3 15 0 116.747 3.135 0.039 0.092 0.300
O1 C3 #7 C4 7 3 1 0 122.557 -1.853 0.005 -0.021 0.856
C4 C3 #7 O1 1 3 7 0 122.557 -1.853 0.039 -0.028 0.154
N1 C4 #8 C3 10 1 3 0 116.671 14.016 0.020 0.137 0.195
C3 C4 #8 N1 3 1 10 0 116.671 14.016 0.039 0.052 0.038
N1 C4 #8 H7 10 1 5 0 109.163 1.517 0.020 0.020 0.261
H7 C4 #8 N1 5 1 10 0 109.163 1.517 0.002 0.000 0.043
N1 C4 #8 H8 10 1 5 0 106.519 -1.127 0.020 -0.015 0.261
H8 C4 #8 N1 5 1 10 0 106.519 -1.127 0.002 0.000 0.043
C3 C4 #8 H7 3 1 5 0 107.981 -0.404 0.039 -0.006 0.157
H7 C4 #8 C3 5 1 3 0 107.981 -0.404 0.002 0.000 0.115
C3 C4 #8 H8 3 1 5 0 107.475 -0.910 0.039 -0.014 0.157
H8 C4 #8 C3 5 1 3 0 107.475 -0.910 0.002 0.000 0.115
H7 C4 #8 H8 5 1 5 0 108.811 -0.025 0.002 0.000 0.115
H8 C4 #8 H7 5 1 5 0 108.811 -0.025 0.002 0.000 0.115
O2 C5 #9 N1 7 3 10 0 122.855 -4.297 0.003 -0.029 0.771
N1 C5 #9 O2 10 3 7 0 122.855 -4.297 0.012 -0.045 0.353
O2 C5 #9 C6 7 3 37 2 120.631 0.663 0.003 0.004 0.707
C6 C5 #9 O2 37 3 7 2 120.631 0.663 0.032 0.000 0.007
N1 C5 #9 C6 10 3 37 2 116.449 3.954 0.012 0.035 0.300
C6 C5 #9 N1 37 3 10 2 116.449 3.954 0.032 0.094 0.300
C5 C6 #10 C7 3 37 37 1 121.980 7.505 0.032 0.107 0.179
C7 C6 #10 C5 37 37 3 1 121.980 7.505 0.027 0.111 0.217
C5 C6 #10 C11 3 37 37 1 118.366 3.891 0.032 0.055 0.179
C11 C6 #10 C5 37 37 3 1 118.366 3.891 0.026 0.056 0.217
C7 C6 #10 C11 37 37 37 0 119.647 -0.330 0.027 0.009 -0.411
C11 C6 #10 C7 37 37 37 0 119.647 -0.330 0.026 0.009 -0.411
C6 C7 #11 C8 37 37 37 0 119.956 -0.021 0.027 0.001 -0.411
C8 C7 #11 C6 37 37 37 0 119.956 -0.021 0.023 0.001 -0.411
C6 C7 #11 H9 37 37 5 0 121.190 0.619 0.027 0.011 0.250
H9 C7 #11 C6 5 37 37 0 121.190 0.619 0.002 0.001 0.279
C8 C7 #11 H9 37 37 5 0 118.833 -1.738 0.023 -0.025 0.250
H9 C7 #11 C8 5 37 37 0 118.833 -1.738 0.002 -0.002 0.279
C7 C8 #12 C9 37 37 37 0 120.116 0.139 0.023 -0.003 -0.411
C9 C8 #12 C7 37 37 37 0 120.116 0.139 0.021 -0.003 -0.411
C7 C8 #12 H10 37 37 5 0 120.036 -0.535 0.023 -0.008 0.250
H10 C8 #12 C7 5 37 37 0 120.036 -0.535 0.003 -0.001 0.279
C9 C8 #12 H10 37 37 5 0 119.845 -0.726 0.021 -0.010 0.250
H10 C8 #12 C9 5 37 37 0 119.845 -0.726 0.003 -0.002 0.279
C8 C9 #13 C10 37 37 37 0 120.112 0.135 0.021 -0.003 -0.411
C10 C9 #13 C8 37 37 37 0 120.112 0.135 0.020 -0.003 -0.411
C8 C9 #13 H11 37 37 5 0 119.986 -0.585 0.021 -0.008 0.250
H11 C9 #13 C8 5 37 37 0 119.986 -0.585 0.004 -0.001 0.279
C10 C9 #13 H11 37 37 5 0 119.900 -0.671 0.020 -0.009 0.250
H11 C9 #13 C10 5 37 37 0 119.900 -0.671 0.004 -0.002 0.279
C9 C10 #14 C11 37 37 37 0 119.972 -0.005 0.020 0.000 -0.411
C11 C10 #14 C9 37 37 37 0 119.972 -0.005 0.022 0.000 -0.411
C9 C10 #14 H12 37 37 5 0 120.102 -0.469 0.020 -0.006 0.250
H12 C10 #14 C9 5 37 37 0 120.102 -0.469 0.003 -0.001 0.279
C11 C10 #14 H12 37 37 5 0 119.925 -0.646 0.022 -0.009 0.250
H12 C10 #14 C11 5 37 37 0 119.925 -0.646 0.003 -0.001 0.279
C6 C11 #15 C10 37 37 37 0 120.186 0.209 0.026 -0.006 -0.411
C10 C11 #15 C6 37 37 37 0 120.186 0.209 0.022 -0.005 -0.411
C6 C11 #15 H13 37 37 5 0 120.172 -0.399 0.026 -0.007 0.250
H13 C11 #15 C6 5 37 37 0 120.172 -0.399 0.004 -0.001 0.279
C10 C11 #15 H13 37 37 5 0 119.641 -0.930 0.022 -0.013 0.250
H13 C11 #15 C10 5 37 37 0 119.641 -0.930 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5384
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C5 H1 #16 1 10 3 28 -23.394 -0.240 -0.020
C4 N1 H1 C5 #9 1 10 28 3 22.819 -0.228 -0.020
C5 N1 H1 C4 #8 3 10 28 1 -22.964 -0.231 -0.020
S1 C3 O1 C4 #8 15 3 7 1 5.331 0.081 0.130
S1 C3 C4 O1 #2 15 3 1 7 -5.148 0.076 0.130
O1 C3 C4 S1 #1 7 3 1 15 5.455 0.085 0.130
O2 C5 N1 C6 #10 7 3 10 37 2.613 0.017 0.116
O2 C5 C6 N1 #4 7 3 37 10 -2.551 0.017 0.116
N1 C5 C6 O2 #3 10 3 37 7 2.452 0.015 0.116
C5 C6 C7 C11 #15 3 37 37 37 -0.855 0.000 0.027
C5 C6 C11 C7 #11 3 37 37 37 0.824 0.000 0.027
C7 C6 C11 C5 #9 37 37 37 3 -0.834 0.000 0.027
C6 C7 C8 H9 #24 37 37 37 5 1.448 0.001 0.015
C6 C7 H9 C8 #12 37 37 5 37 -1.467 0.001 0.015
C8 C7 H9 C6 #10 37 37 5 37 1.433 0.001 0.015
C7 C8 C9 H10 #25 37 37 37 5 0.505 0.000 0.015
C7 C8 H10 C9 #13 37 37 5 37 -0.504 0.000 0.015
C9 C8 H10 C7 #11 37 37 5 37 0.503 0.000 0.015
C8 C9 C10 H11 #26 37 37 37 5 0.515 0.000 0.015
C8 C9 H11 C10 #14 37 37 5 37 -0.514 0.000 0.015
C10 C9 H11 C8 #12 37 37 5 37 0.514 0.000 0.015
C9 C10 C11 H12 #27 37 37 37 5 0.204 0.000 0.015
C9 C10 H12 C11 #15 37 37 5 37 -0.205 0.000 0.015
C11 C10 H12 C9 #13 37 37 5 37 0.204 0.000 0.015
C6 C11 C10 H13 #28 37 37 37 5 0.107 0.000 0.015
C6 C11 H13 C10 #14 37 37 5 37 -0.107 0.000 0.015
C10 C11 H13 C6 #10 37 37 5 37 0.106 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4050
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #6 C1 #5 H2 15 1 1 5 0 -57.874 0.414 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H3 15 1 1 5 0 63.873 0.307 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H4 15 1 1 5 0 -176.988 0.001 1.142 -0.644 0.367
S1 C3 #7 C4 #8 N1 15 3 1 10 0 -16.311 0.280 0.000 0.400 0.300
S1 C3 #7 C4 #8 H7 15 3 1 5 0 -139.626 0.395 0.000 0.400 0.300
S1 C3 #7 C4 #8 H8 15 3 1 5 0 103.143 0.625 0.000 0.400 0.300
O1 C3 #7 S1 #1 C2 7 3 15 1 0 -46.117 0.739 0.000 1.423 0.000
O1 C3 #7 C4 #8 N1 7 3 1 10 0 169.800 0.239 0.338 2.772 2.145
O1 C3 #7 C4 #8 H7 7 3 1 5 0 46.485 -0.147 0.659 -1.407 0.308
O1 C3 #7 C4 #8 H8 7 3 1 5 0 -70.746 -0.792 0.659 -1.407 0.308
O2 C5 #9 N1 #4 C4 7 3 10 1 0 -4.905 -0.417 -0.319 6.294 -0.147
O2 C5 #9 N1 #4 H1 7 3 10 28 0 -158.234 0.603 1.435 4.975 -0.454
O2 C5 #9 C6 #10 C7 7 3 37 37 1 -155.152 0.398 0.000 2.256 0.000
O2 C5 #9 C6 #10 C11 7 3 37 37 1 23.877 0.370 0.000 2.256 0.000
N1 C5 #9 C6 #10 C7 10 3 37 37 1 27.698 0.540 0.000 2.500 0.000
N1 C5 #9 C6 #10 C11 10 3 37 37 1 -153.273 0.506 0.000 2.500 0.000
C1 C2 #6 S1 #1 C3 1 1 15 3 0 -71.425 0.035 0.000 0.000 0.400
C2 S1 #1 C3 #7 C4 1 15 3 1 0 139.855 0.592 0.000 1.423 0.000
C3 S1 #1 C2 #6 H5 3 15 1 5 0 52.175 0.017 0.000 0.000 0.400
C3 S1 #1 C2 #6 H6 3 15 1 5 0 168.839 0.033 0.000 0.000 0.400
C3 C4 #8 N1 #4 C5 3 1 10 3 0 -83.618 -0.273 3.100 -2.529 1.494
C3 C4 #8 N1 #4 H1 3 1 10 28 0 69.882 0.326 0.079 0.280 0.402
C4 N1 #4 C5 #9 C6 1 10 3 37 2 172.175 0.111 0.000 6.000 0.000
C5 N1 #4 C4 #8 H7 3 10 1 5 0 39.085 -1.317 -2.099 1.363 0.021
C5 N1 #4 C4 #8 H8 3 10 1 5 0 156.416 0.138 -2.099 1.363 0.021
C5 C6 #10 C7 #11 C8 3 37 37 37 0 -179.895 0.000 0.000 7.000 0.000
C5 C6 #10 C7 #11 H9 3 37 37 5 0 1.798 0.007 0.000 7.000 0.000
C5 C6 #10 C11 #15 C10 3 37 37 37 0 179.808 0.000 0.000 7.000 0.000
C5 C6 #10 C11 #15 H13 3 37 37 5 0 -0.069 0.000 0.000 7.000 0.000
C6 C5 #9 N1 #4 H1 37 3 10 28 2 18.847 0.626 0.000 6.000 0.000
C6 C7 #11 C8 #12 C9 37 37 37 37 0 -0.321 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 H10 37 37 37 5 0 -179.738 0.000 0.000 7.000 0.000
C6 C11 #15 C10 #14 C9 37 37 37 37 0 0.421 0.000 0.000 7.000 0.000
C6 C11 #15 C10 #14 H12 37 37 37 5 0 -179.815 0.000 0.000 7.000 0.000
C7 C6 #10 C11 #15 C10 37 37 37 37 0 -1.140 0.003 0.000 7.000 0.000
C7 C6 #10 C11 #15 H13 37 37 37 5 0 178.983 0.002 0.000 7.000 0.000
C7 C8 #12 C9 #13 C10 37 37 37 37 0 -0.403 0.000 0.000 7.000 0.000
C7 C8 #12 C9 #13 H11 37 37 37 5 0 -179.809 0.000 0.000 7.000 0.000
C8 C7 #11 C6 #10 C11 37 37 37 37 0 1.088 0.003 0.000 7.000 0.000
C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.354 0.000 0.000 7.000 0.000
C8 C9 #13 C10 #14 H12 37 37 37 5 0 -179.410 0.001 0.000 7.000 0.000
C9 C8 #12 C7 #11 H9 37 37 37 5 0 178.025 0.008 0.000 7.000 0.000
C9 C10 #14 C11 #15 H13 37 37 37 5 0 -179.702 0.000 0.000 7.000 0.000
C10 C9 #13 C8 #12 H10 37 37 37 5 0 179.015 0.002 0.000 7.000 0.000
C11 C6 #10 C7 #11 H9 37 37 37 5 0 -177.218 0.016 0.000 7.000 0.000
C11 C10 #14 C9 #13 H11 37 37 37 5 0 179.760 0.000 0.000 7.000 0.000
H1 N1 #4 C4 #8 H7 28 10 1 5 0 -167.415 0.021 -0.616 0.000 0.274
H1 N1 #4 C4 #8 H8 28 10 1 5 0 -50.084 -0.488 -0.616 0.000 0.274
H2 C1 #5 C2 #6 H5 5 1 1 5 0 178.739 0.000 0.284 -1.386 0.314
H2 C1 #5 C2 #6 H6 5 1 1 5 0 60.903 -0.847 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H5 5 1 1 5 0 -59.513 -0.815 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H6 5 1 1 5 0 -177.349 -0.001 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H5 5 1 1 5 0 59.626 -0.818 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H6 5 1 1 5 0 -58.211 -0.784 0.284 -1.386 0.314
H9 C7 #11 C8 #12 H10 5 37 37 5 0 -1.392 0.004 0.000 7.000 0.000
H10 C8 #12 C9 #13 H11 5 37 37 5 0 -0.391 0.000 0.000 7.000 0.000
H11 C9 #13 C10 #14 H12 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H12 C10 #14 C11 #15 H13 5 37 37 5 0 0.063 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.6655
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
23.638 23.633 51.024 -27.391 -0.612 0.617
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 S1 #1 3.969 -0.112 0.141 -0.253 17.473 4.040 0.113
N1 #4 S1 #1 3.021 3.046 5.109 -2.064 21.964 4.162 0.130
N1 #4 O1 #2 3.675 -0.070 0.081 -0.151 27.825 3.717 0.070
C1 #5 O1 #2 3.547 -0.057 0.133 -0.190 0.000 3.747 0.067
C1 #5 O2 #3 3.738 -0.067 0.069 -0.135 0.000 3.747 0.067
C1 #5 N1 #4 4.421 -0.049 0.014 -0.063 0.000 3.914 0.070
C2 #6 O1 #2 2.972 0.456 1.054 -0.598 -10.803 3.747 0.067
C2 #6 N1 #4 4.404 -0.049 0.015 -0.064 -12.520 3.914 0.070
C3 #7 O2 #3 3.431 -0.028 0.218 -0.245 -35.349 3.776 0.066
C3 #7 C1 #5 3.237 0.272 0.775 -0.503 0.000 3.961 0.068
C4 #8 O2 #3 2.777 1.205 2.130 -0.924 -18.131 3.747 0.067
C4 #8 C1 #5 4.223 -0.058 0.027 -0.086 0.000 3.938 0.068
C4 #8 C2 #6 4.042 -0.066 0.048 -0.114 5.055 3.938 0.068
C5 #9 S1 #1 3.595 0.159 0.869 -0.710 -18.381 4.198 0.129
C5 #9 C1 #5 4.134 -0.063 0.039 -0.102 0.000 3.961 0.068
C5 #9 C2 #6 4.565 -0.043 0.011 -0.053 9.000 3.961 0.068
C5 #9 C3 #7 3.307 0.196 0.651 -0.455 26.227 3.984 0.068
C6 #10 S1 #1 4.395 -0.130 0.097 -0.227 -2.389 4.286 0.134
C6 #10 C3 #7 4.565 -0.049 0.016 -0.066 4.032 4.095 0.067
C6 #10 C4 #8 3.789 -0.048 0.166 -0.214 2.019 4.075 0.067
C7 #11 S1 #1 5.038 -0.076 0.016 -0.092 3.632 4.286 0.134
C7 #11 O2 #3 3.599 -0.036 0.176 -0.211 5.836 3.916 0.061
C7 #11 N1 #4 2.905 1.858 3.032 -1.173 9.231 4.055 0.068
C7 #11 C4 #8 4.358 -0.058 0.028 -0.086 -4.081 4.075 0.067
C8 #12 N1 #4 4.280 -0.061 0.034 -0.095 8.398 4.055 0.068
C8 #12 C5 #9 3.801 -0.047 0.171 -0.217 -5.275 4.095 0.067
C9 #13 C5 #9 4.285 -0.062 0.037 -0.100 -6.249 4.095 0.067
C9 #13 C6 #10 2.797 3.936 5.781 -1.845 -1.131 4.193 0.068
C10 #14 O2 #3 4.207 -0.052 0.024 -0.076 6.669 3.916 0.061
C10 #14 C5 #9 3.772 -0.041 0.188 -0.229 -5.316 4.095 0.067
C10 #14 C7 #11 2.795 3.951 5.800 -1.849 1.969 4.193 0.068
C11 #15 S1 #1 5.045 -0.076 0.016 -0.091 3.627 4.286 0.134
C11 #15 O2 #3 2.824 1.542 2.550 -1.008 7.410 3.916 0.061
C11 #15 N1 #4 3.665 -0.023 0.240 -0.262 7.341 4.055 0.068
C11 #15 C8 #12 2.791 4.005 5.871 -1.866 1.972 4.193 0.068
H1 #16 S1 #1 2.958 -0.027 0.014 -0.041 -15.153 2.793 0.030
H1 #16 C3 #7 2.936 -0.001 0.139 -0.140 20.058 3.299 0.033
H1 #16 C6 #10 2.579 0.426 0.803 -0.378 3.022 3.403 0.031
H1 #16 C7 #11 2.637 0.310 0.637 -0.327 -6.859 3.403 0.031
H2 #17 S1 #1 2.959 0.656 1.214 -0.558 0.000 3.929 0.044
H2 #17 O2 #3 3.434 -0.034 0.020 -0.054 0.000 3.280 0.036
H2 #17 C3 #7 3.692 -0.027 0.022 -0.049 0.000 3.633 0.027
H2 #17 C5 #9 3.718 -0.027 0.020 -0.047 0.000 3.633 0.027
H2 #17 C11 #15 3.999 -0.022 0.012 -0.035 0.000 3.793 0.025
H3 #18 S1 #1 3.017 0.503 0.996 -0.493 0.000 3.929 0.044
H3 #18 O1 #2 3.074 -0.028 0.082 -0.111 0.000 3.280 0.036
H3 #18 O2 #3 3.100 -0.031 0.074 -0.105 0.000 3.280 0.036
H3 #18 C3 #7 2.859 0.215 0.475 -0.260 0.000 3.633 0.027
H3 #18 C4 #8 3.667 -0.028 0.022 -0.050 0.000 3.599 0.028
H3 #18 C5 #9 3.722 -0.027 0.020 -0.047 0.000 3.633 0.027
H4 #19 S1 #1 3.733 -0.039 0.085 -0.124 0.000 3.929 0.044
H5 #20 O1 #2 2.607 0.240 0.561 -0.321 0.000 3.280 0.036
H5 #20 C3 #7 2.830 0.251 0.528 -0.277 0.000 3.633 0.027
H5 #20 H2 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H5 #20 H3 #18 2.527 0.033 0.156 -0.123 0.000 2.970 0.022
H5 #20 H4 #19 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
H6 #21 C3 #7 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H6 #21 H2 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H6 #21 H3 #18 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #21 H4 #19 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H7 #22 S1 #1 3.632 -0.029 0.119 -0.149 0.000 3.929 0.044
H7 #22 O1 #2 2.659 0.170 0.452 -0.283 0.000 3.280 0.036
H7 #22 O2 #3 2.502 0.447 0.865 -0.418 0.000 3.280 0.036
H7 #22 C5 #9 2.612 0.719 1.182 -0.463 0.000 3.633 0.027
H8 #23 S1 #1 3.375 0.049 0.288 -0.239 0.000 3.929 0.044
H8 #23 O1 #2 2.793 0.054 0.260 -0.206 0.000 3.280 0.036
H8 #23 C5 #9 3.294 -0.011 0.093 -0.104 0.000 3.633 0.027
H8 #23 H1 #16 2.381 0.030 0.149 -0.119 0.000 2.792 0.021
H9 #24 N1 #4 2.654 0.506 0.906 -0.400 -13.449 3.563 0.030
H9 #24 C5 #9 2.772 0.339 0.655 -0.317 7.198 3.633 0.027
H9 #24 C9 #13 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H9 #24 C10 #14 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H9 #24 C11 #15 3.415 -0.006 0.091 -0.098 -1.617 3.793 0.025
H9 #24 H1 #16 2.241 0.118 0.294 -0.176 8.043 2.792 0.021
H10 #25 C6 #10 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025
H10 #25 C10 #14 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H10 #25 C11 #15 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H10 #25 H9 #24 2.465 0.062 0.207 -0.145 2.228 2.970 0.022
H11 #26 C6 #10 3.884 -0.024 0.018 -0.042 1.091 3.793 0.025
H11 #26 C7 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H11 #26 C11 #15 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H11 #26 H10 #25 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H12 #27 C6 #10 3.408 -0.005 0.093 -0.099 0.931 3.793 0.025
H12 #27 C7 #11 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H12 #27 C8 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #27 H11 #26 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H13 #28 O2 #3 2.549 0.342 0.713 -0.371 -10.924 3.280 0.036
H13 #28 C5 #9 2.680 0.528 0.921 -0.393 7.441 3.633 0.027
H13 #28 C7 #11 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025
H13 #28 C8 #12 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H13 #28 C9 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H13 #28 H12 #27 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-BENZOYL-DL-ALANINE ETHYL DITHIOESTER PEPSEQ A=1 ALA* 981051407
New Structure Name/Conformational Index: CITPEA10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S S2 #2 S=C O1 #3 O=CN N1 #4 NC=O
C1 #5 CR C2 #6 CR C3 #7 CSS C4 #8 CR
C5 #9 CR C6 #10 C=ON C7 #11 CB C8 #12 CB
C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB
H1 #17 HNCO H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC
H13 #29 HC H14 #30 HC H15 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 S2 #2 16 O1 #3 7 N1 #4 10
C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1
C5 #9 1 C6 #10 3 C7 #11 37 C8 #12 37
C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37
H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5
H13 #29 5 H14 #30 5 H15 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000 H15 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 S2 #2 -0.380 O1 #3 -0.570 N1 #4 -0.730
C1 #5 0.000 C2 #6 0.230 C3 #7 0.460 C4 #8 0.361
C5 #9 0.000 C6 #10 0.544 C7 #11 0.086 C8 #12 -0.150
C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 -0.150
H1 #17 0.370 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.150 H12 #28 0.150
H13 #29 0.150 H14 #30 0.150 H15 #31 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.82779
Bond Stretching 3.16411
Angle Bending 5.24901
Out-of-Plane Bending 0.19929
Stretch-Bend 0.85114
Bond Torsion
Rotatable Bonds 0.78310
Ring Bonds 0.05685
Total Torsion 0.83995
Nonbonded
vdW Repulsion 62.09658
vdW Attraction -34.95779
Net vdW 27.13878
Electrostatic -2.61450
RMS gradient = 3.12E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #6 15 1 0 1.819 1.805 0.014 0.042 2.893
S1 #1 C3 #7 15 3 0 1.776 1.748 0.028 0.190 3.536
S2 #2 C3 #7 16 3 0 1.684 1.665 0.019 0.116 4.735
O1 #3 C6 #10 7 3 0 1.226 1.222 0.004 0.011 12.950
N1 #4 C4 #8 10 1 0 1.462 1.436 0.026 0.215 4.664
N1 #4 C6 #10 10 3 0 1.378 1.369 0.009 0.030 5.829
N1 #4 H1 #17 10 28 0 1.010 1.015 -0.005 0.012 6.663
C1 #5 C2 #6 1 1 0 1.518 1.508 0.010 0.030 4.258
C1 #5 H2 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #5 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #5 H4 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #6 H5 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H6 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #7 C4 #8 3 1 0 1.545 1.492 0.053 0.753 4.190
C4 #8 C5 #9 1 1 0 1.529 1.508 0.021 0.125 4.258
C4 #8 H7 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #9 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #9 H9 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #9 H10 #26 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #10 C7 #11 3 37 1 1.490 1.457 0.033 0.326 4.488
C7 #11 C8 #12 37 37 0 1.401 1.374 0.027 0.282 5.573
C7 #11 C12 #16 37 37 0 1.401 1.374 0.027 0.282 5.573
C8 #12 C9 #13 37 37 0 1.398 1.374 0.024 0.214 5.573
C8 #12 H11 #27 37 5 0 1.085 1.084 0.001 0.001 5.306
C9 #13 C10 #14 37 37 0 1.395 1.374 0.021 0.163 5.573
C9 #13 H12 #28 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #14 C11 #15 37 37 0 1.394 1.374 0.020 0.152 5.573
C10 #14 H13 #29 37 5 0 1.087 1.084 0.003 0.005 5.306
C11 #15 C12 #16 37 37 0 1.396 1.374 0.022 0.183 5.573
C11 #15 H14 #30 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #16 H15 #31 37 5 0 1.089 1.084 0.005 0.008 5.306
TOTAL BOND STRAIN ENERGY = 3.1641
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 101.761 97.326 4.435 0.554 1.325
C4 N1 #4 C6 1 10 3 0 121.542 119.600 1.942 0.067 0.821
C4 N1 #4 H1 1 10 28 0 117.478 120.066 -2.588 0.082 0.552
C6 N1 #4 H1 3 10 28 0 120.171 120.277 -0.106 0.000 0.575
C2 C1 #5 H2 1 1 5 0 111.486 110.549 0.937 0.012 0.636
C2 C1 #5 H3 1 1 5 0 111.916 110.549 1.367 0.026 0.636
C2 C1 #5 H4 1 1 5 0 109.736 110.549 -0.813 0.009 0.636
H2 C1 #5 H3 5 1 5 0 108.804 108.836 -0.032 0.000 0.516
H2 C1 #5 H4 5 1 5 0 107.434 108.836 -1.402 0.022 0.516
H3 C1 #5 H4 5 1 5 0 107.278 108.836 -1.558 0.028 0.516
S1 C2 #6 C1 15 1 1 0 112.430 107.397 5.033 0.398 0.743
S1 C2 #6 H5 15 1 5 0 110.873 109.609 1.264 0.020 0.576
S1 C2 #6 H6 15 1 5 0 107.036 109.609 -2.573 0.085 0.576
C1 C2 #6 H5 1 1 5 0 110.776 110.549 0.227 0.001 0.636
C1 C2 #6 H6 1 1 5 0 108.835 110.549 -1.714 0.041 0.636
H5 C2 #6 H6 5 1 5 0 106.628 108.836 -2.208 0.056 0.516
S1 C3 #7 S2 15 3 16 0 122.881 124.329 -1.448 0.046 0.981
S1 C3 #7 C4 15 3 1 0 116.046 113.612 2.434 0.131 1.024
S2 C3 #7 C4 16 3 1 0 120.723 119.986 0.737 0.011 0.949
N1 C4 #8 C3 10 1 3 0 111.892 102.655 9.237 1.109 0.634
N1 C4 #8 C5 10 1 1 0 109.726 109.960 -0.234 0.001 1.050
N1 C4 #8 H7 10 1 5 0 107.810 107.646 0.164 0.000 0.740
C3 C4 #8 C5 3 1 1 0 110.429 107.517 2.912 0.142 0.777
C3 C4 #8 H7 3 1 5 0 108.731 108.385 0.346 0.002 0.650
C5 C4 #8 H7 1 1 5 0 108.139 110.549 -2.410 0.082 0.636
C4 C5 #9 H8 1 1 5 0 111.295 110.549 0.746 0.008 0.636
C4 C5 #9 H9 1 1 5 0 111.634 110.549 1.085 0.016 0.636
C4 C5 #9 H10 1 1 5 0 110.588 110.549 0.039 0.000 0.636
H8 C5 #9 H9 5 1 5 0 107.656 108.836 -1.180 0.016 0.516
H8 C5 #9 H10 5 1 5 0 108.072 108.836 -0.764 0.007 0.516
H9 C5 #9 H10 5 1 5 0 107.425 108.836 -1.411 0.023 0.516
O1 C6 #10 N1 7 3 10 0 122.873 127.152 -4.279 0.375 0.907
O1 C6 #10 C7 7 3 37 1 120.187 119.968 0.219 0.001 0.734
N1 C6 #10 C7 10 3 37 1 116.939 112.495 4.444 0.462 1.101
C6 C7 #11 C8 3 37 37 1 122.588 114.475 8.113 1.086 0.798
C6 C7 #11 C12 3 37 37 1 117.944 114.475 3.469 0.205 0.798
C8 C7 #11 C12 37 37 37 0 119.453 119.977 -0.524 0.004 0.669
C7 C8 #12 C9 37 37 37 0 120.009 119.977 0.032 0.000 0.669
C7 C8 #12 H11 37 37 5 0 121.601 120.571 1.030 0.013 0.563
C9 C8 #12 H11 37 37 5 0 118.362 120.571 -2.209 0.061 0.563
C8 C9 #13 C10 37 37 37 0 120.178 119.977 0.201 0.001 0.669
C8 C9 #13 H12 37 37 5 0 120.017 120.571 -0.554 0.004 0.563
C10 C9 #13 H12 37 37 5 0 119.802 120.571 -0.769 0.007 0.563
C9 C10 #14 C11 37 37 37 0 120.060 119.977 0.083 0.000 0.669
C9 C10 #14 H13 37 37 5 0 120.023 120.571 -0.548 0.004 0.563
C11 C10 #14 H13 37 37 5 0 119.915 120.571 -0.656 0.005 0.563
C10 C11 #15 C12 37 37 37 0 119.955 119.977 -0.022 0.000 0.669
C10 C11 #15 H14 37 37 5 0 120.131 120.571 -0.440 0.002 0.563
C12 C11 #15 H14 37 37 5 0 119.914 120.571 -0.657 0.005 0.563
C7 C12 #16 C11 37 37 37 0 120.333 119.977 0.356 0.002 0.669
C7 C12 #16 H15 37 37 5 0 120.116 120.571 -0.455 0.003 0.563
C11 C12 #16 H15 37 37 5 0 119.551 120.571 -1.020 0.013 0.563
TOTAL ANGLE STRAIN ENERGY = 5.2490
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 101.761 4.435 0.014 0.048 0.300
C3 S1 #1 C2 3 15 1 0 101.761 4.435 0.028 0.094 0.300
C4 N1 #4 C6 1 10 3 0 121.542 1.942 0.026 -0.003 -0.021
C6 N1 #4 C4 3 10 1 0 121.542 1.942 0.009 0.014 0.340
C4 N1 #4 H1 1 10 28 0 117.478 -2.588 0.026 -0.026 0.155
H1 N1 #4 C4 28 10 1 0 117.478 -2.588 -0.005 -0.002 -0.051
C6 N1 #4 H1 3 10 28 0 120.171 -0.106 0.009 0.000 0.137
H1 N1 #4 C6 28 10 3 0 120.171 -0.106 -0.005 0.000 0.066
C2 C1 #5 H2 1 1 5 0 111.486 0.937 0.010 0.005 0.227
H2 C1 #5 C2 5 1 1 0 111.486 0.937 0.001 0.000 0.070
C2 C1 #5 H3 1 1 5 0 111.916 1.367 0.010 0.008 0.227
H3 C1 #5 C2 5 1 1 0 111.916 1.367 0.001 0.000 0.070
C2 C1 #5 H4 1 1 5 0 109.736 -0.813 0.010 -0.005 0.227
H4 C1 #5 C2 5 1 1 0 109.736 -0.813 0.002 0.000 0.070
H2 C1 #5 H3 5 1 5 0 108.804 -0.032 0.001 0.000 0.115
H3 C1 #5 H2 5 1 5 0 108.804 -0.032 0.001 0.000 0.115
H2 C1 #5 H4 5 1 5 0 107.434 -1.402 0.001 -0.001 0.115
H4 C1 #5 H2 5 1 5 0 107.434 -1.402 0.002 -0.001 0.115
H3 C1 #5 H4 5 1 5 0 107.278 -1.558 0.001 0.000 0.115
H4 C1 #5 H3 5 1 5 0 107.278 -1.558 0.002 -0.001 0.115
S1 C2 #6 C1 15 1 1 0 112.430 5.033 0.014 0.039 0.217
C1 C2 #6 S1 1 1 15 0 112.430 5.033 0.010 0.018 0.139
S1 C2 #6 H5 15 1 5 0 110.873 1.264 0.014 0.012 0.255
H5 C2 #6 S1 5 1 15 0 110.873 1.264 0.001 0.000 0.018
S1 C2 #6 H6 15 1 5 0 107.036 -2.573 0.014 -0.024 0.255
H6 C2 #6 S1 5 1 15 0 107.036 -2.573 0.002 0.000 0.018
C1 C2 #6 H5 1 1 5 0 110.776 0.227 0.010 0.001 0.227
H5 C2 #6 C1 5 1 1 0 110.776 0.227 0.001 0.000 0.070
C1 C2 #6 H6 1 1 5 0 108.835 -1.714 0.010 -0.010 0.227
H6 C2 #6 C1 5 1 1 0 108.835 -1.714 0.002 -0.001 0.070
H5 C2 #6 H6 5 1 5 0 106.628 -2.208 0.001 0.000 0.115
H6 C2 #6 H5 5 1 5 0 106.628 -2.208 0.002 -0.001 0.115
S1 C3 #7 S2 15 3 16 0 122.881 -1.448 0.028 -0.051 0.500
S2 C3 #7 S1 16 3 15 0 122.881 -1.448 0.019 -0.034 0.500
S1 C3 #7 C4 15 3 1 0 116.046 2.434 0.028 0.086 0.500
C4 C3 #7 S1 1 3 15 0 116.046 2.434 0.053 0.097 0.300
S2 C3 #7 C4 16 3 1 0 120.723 0.737 0.019 0.017 0.500
C4 C3 #7 S2 1 3 16 0 120.723 0.737 0.053 0.029 0.300
N1 C4 #8 C3 10 1 3 0 111.892 9.237 0.026 0.118 0.195
C3 C4 #8 N1 3 1 10 0 111.892 9.237 0.053 0.046 0.038
N1 C4 #8 C5 10 1 1 0 109.726 -0.234 0.026 -0.005 0.338
C5 C4 #8 N1 1 1 10 0 109.726 -0.234 0.021 -0.002 0.187
N1 C4 #8 H7 10 1 5 0 107.810 0.164 0.026 0.003 0.261
H7 C4 #8 N1 5 1 10 0 107.810 0.164 0.004 0.000 0.043
C3 C4 #8 C5 3 1 1 0 110.429 2.912 0.053 0.035 0.092
C5 C4 #8 C3 1 1 3 0 110.429 2.912 0.021 0.032 0.211
C3 C4 #8 H7 3 1 5 0 108.731 0.346 0.053 0.007 0.157
H7 C4 #8 C3 5 1 3 0 108.731 0.346 0.004 0.000 0.115
C5 C4 #8 H7 1 1 5 0 108.139 -2.410 0.021 -0.028 0.227
H7 C4 #8 C5 5 1 1 0 108.139 -2.410 0.004 -0.002 0.070
C4 C5 #9 H8 1 1 5 0 111.295 0.746 0.021 0.009 0.227
H8 C5 #9 C4 5 1 1 0 111.295 0.746 0.002 0.000 0.070
C4 C5 #9 H9 1 1 5 0 111.634 1.085 0.021 0.013 0.227
H9 C5 #9 C4 5 1 1 0 111.634 1.085 0.003 0.001 0.070
C4 C5 #9 H10 1 1 5 0 110.588 0.039 0.021 0.000 0.227
H10 C5 #9 C4 5 1 1 0 110.588 0.039 0.003 0.000 0.070
H8 C5 #9 H9 5 1 5 0 107.656 -1.180 0.002 -0.001 0.115
H9 C5 #9 H8 5 1 5 0 107.656 -1.180 0.003 -0.001 0.115
H8 C5 #9 H10 5 1 5 0 108.072 -0.764 0.002 0.000 0.115
H10 C5 #9 H8 5 1 5 0 108.072 -0.764 0.003 -0.001 0.115
H9 C5 #9 H10 5 1 5 0 107.425 -1.411 0.003 -0.001 0.115
H10 C5 #9 H9 5 1 5 0 107.425 -1.411 0.003 -0.001 0.115
O1 C6 #10 N1 7 3 10 0 122.873 -4.279 0.004 -0.029 0.771
N1 C6 #10 O1 10 3 7 0 122.873 -4.279 0.009 -0.033 0.353
O1 C6 #10 C7 7 3 37 2 120.187 0.219 0.004 0.001 0.707
C7 C6 #10 O1 37 3 7 2 120.187 0.219 0.033 0.000 0.007
N1 C6 #10 C7 10 3 37 2 116.939 4.444 0.009 0.029 0.300
C7 C6 #10 N1 37 3 10 2 116.939 4.444 0.033 0.110 0.300
C6 C7 #11 C8 3 37 37 1 122.588 8.113 0.033 0.120 0.179
C8 C7 #11 C6 37 37 3 1 122.588 8.113 0.027 0.120 0.217
C6 C7 #11 C12 3 37 37 1 117.944 3.469 0.033 0.051 0.179
C12 C7 #11 C6 37 37 3 1 117.944 3.469 0.027 0.051 0.217
C8 C7 #11 C12 37 37 37 0 119.453 -0.524 0.027 0.015 -0.411
C12 C7 #11 C8 37 37 37 0 119.453 -0.524 0.027 0.015 -0.411
C7 C8 #12 C9 37 37 37 0 120.009 0.032 0.027 -0.001 -0.411
C9 C8 #12 C7 37 37 37 0 120.009 0.032 0.024 -0.001 -0.411
C7 C8 #12 H11 37 37 5 0 121.601 1.030 0.027 0.018 0.250
H11 C8 #12 C7 5 37 37 0 121.601 1.030 0.001 0.001 0.279
C9 C8 #12 H11 37 37 5 0 118.362 -2.209 0.024 -0.033 0.250
H11 C8 #12 C9 5 37 37 0 118.362 -2.209 0.001 -0.002 0.279
C8 C9 #13 C10 37 37 37 0 120.178 0.201 0.024 -0.005 -0.411
C10 C9 #13 C8 37 37 37 0 120.178 0.201 0.021 -0.004 -0.411
C8 C9 #13 H12 37 37 5 0 120.017 -0.554 0.024 -0.008 0.250
H12 C9 #13 C8 5 37 37 0 120.017 -0.554 0.004 -0.001 0.279
C10 C9 #13 H12 37 37 5 0 119.802 -0.769 0.021 -0.010 0.250
H12 C9 #13 C10 5 37 37 0 119.802 -0.769 0.004 -0.002 0.279
C9 C10 #14 C11 37 37 37 0 120.060 0.083 0.021 -0.002 -0.411
C11 C10 #14 C9 37 37 37 0 120.060 0.083 0.020 -0.002 -0.411
C9 C10 #14 H13 37 37 5 0 120.023 -0.548 0.021 -0.007 0.250
H13 C10 #14 C9 5 37 37 0 120.023 -0.548 0.003 -0.001 0.279
C11 C10 #14 H13 37 37 5 0 119.915 -0.656 0.020 -0.008 0.250
H13 C10 #14 C11 5 37 37 0 119.915 -0.656 0.003 -0.002 0.279
C10 C11 #15 C12 37 37 37 0 119.955 -0.022 0.020 0.000 -0.411
C12 C11 #15 C10 37 37 37 0 119.955 -0.022 0.022 0.001 -0.411
C10 C11 #15 H14 37 37 5 0 120.131 -0.440 0.020 -0.005 0.250
H14 C11 #15 C10 5 37 37 0 120.131 -0.440 0.003 -0.001 0.279
C12 C11 #15 H14 37 37 5 0 119.914 -0.657 0.022 -0.009 0.250
H14 C11 #15 C12 5 37 37 0 119.914 -0.657 0.003 -0.002 0.279
C7 C12 #16 C11 37 37 37 0 120.333 0.356 0.027 -0.010 -0.411
C11 C12 #16 C7 37 37 37 0 120.333 0.356 0.022 -0.008 -0.411
C7 C12 #16 H15 37 37 5 0 120.116 -0.455 0.027 -0.008 0.250
H15 C12 #16 C7 5 37 37 0 120.116 -0.455 0.005 -0.001 0.279
C11 C12 #16 H15 37 37 5 0 119.551 -1.020 0.022 -0.014 0.250
H15 C12 #16 C11 5 37 37 0 119.551 -1.020 0.005 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8511
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C6 H1 #17 1 10 3 28 -9.117 -0.036 -0.020
C4 N1 H1 C6 #10 1 10 28 3 8.756 -0.034 -0.020
C6 N1 H1 C4 #8 3 10 28 1 -8.987 -0.035 -0.020
S1 C3 S2 C4 #8 15 3 16 1 6.075 0.105 0.130
S1 C3 C4 S2 #2 15 3 1 16 -5.677 0.092 0.130
S2 C3 C4 S1 #1 16 3 1 15 5.934 0.100 0.130
O1 C6 N1 C7 #11 7 3 10 37 -0.455 0.001 0.116
O1 C6 C7 N1 #4 7 3 37 10 0.442 0.000 0.116
N1 C6 C7 O1 #3 10 3 37 7 -0.429 0.000 0.116
C6 C7 C8 C12 #16 3 37 37 37 1.247 0.001 0.027
C6 C7 C12 C8 #12 3 37 37 37 -1.189 0.001 0.027
C8 C7 C12 C6 #10 37 37 37 3 1.206 0.001 0.027
C7 C8 C9 H11 #27 37 37 37 5 -1.666 0.001 0.015
C7 C8 H11 C9 #13 37 37 5 37 1.694 0.001 0.015
C9 C8 H11 C7 #11 37 37 5 37 -1.640 0.001 0.015
C8 C9 C10 H12 #28 37 37 37 5 -0.518 0.000 0.015
C8 C9 H12 C10 #14 37 37 5 37 0.517 0.000 0.015
C10 C9 H12 C8 #12 37 37 5 37 -0.516 0.000 0.015
C9 C10 C11 H13 #29 37 37 37 5 -0.493 0.000 0.015
C9 C10 H13 C11 #15 37 37 5 37 0.493 0.000 0.015
C11 C10 H13 C9 #13 37 37 5 37 -0.492 0.000 0.015
C10 C11 C12 H14 #30 37 37 37 5 -0.201 0.000 0.015
C10 C11 H14 C12 #16 37 37 5 37 0.201 0.000 0.015
C12 C11 H14 C10 #14 37 37 5 37 -0.201 0.000 0.015
C7 C12 C11 H15 #31 37 37 37 5 -0.120 0.000 0.015
C7 C12 H15 C11 #15 37 37 5 37 0.119 0.000 0.015
C11 C12 H15 C7 #11 37 37 5 37 -0.119 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1993
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #6 C1 #5 H2 15 1 1 5 0 -57.556 0.420 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H3 15 1 1 5 0 64.568 0.296 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H4 15 1 1 5 0 -176.456 0.002 1.142 -0.644 0.367
S1 C3 #7 C4 #8 N1 15 3 1 10 0 -40.884 0.240 0.000 0.400 0.300
S1 C3 #7 C4 #8 C5 15 3 1 1 0 81.653 0.478 0.000 0.400 0.300
S1 C3 #7 C4 #8 H7 15 3 1 5 0 -159.852 0.123 0.000 0.400 0.300
S2 C3 #7 S1 #1 C2 16 3 15 1 0 -57.864 1.020 0.000 1.423 0.000
S2 C3 #7 C4 #8 N1 16 3 1 10 0 145.723 0.310 0.000 0.400 0.300
S2 C3 #7 C4 #8 C5 16 3 1 1 0 -91.740 0.563 0.000 0.400 0.300
S2 C3 #7 C4 #8 H7 16 3 1 5 0 26.755 0.256 0.000 0.400 0.300
O1 C6 #10 N1 #4 C4 7 3 10 1 0 -5.634 -0.401 -0.319 6.294 -0.147
O1 C6 #10 N1 #4 H1 7 3 10 28 0 -175.073 0.032 1.435 4.975 -0.454
O1 C6 #10 C7 #11 C8 7 3 37 37 1 152.295 0.488 0.000 2.256 0.000
O1 C6 #10 C7 #11 C12 7 3 37 37 1 -26.294 0.443 0.000 2.256 0.000
N1 C4 #8 C5 #9 H8 10 1 1 5 0 -178.888 0.000 0.000 0.000 0.427
N1 C4 #8 C5 #9 H9 10 1 1 5 0 60.795 0.000 0.000 0.000 0.427
N1 C4 #8 C5 #9 H10 10 1 1 5 0 -58.750 0.000 0.000 0.000 0.427
N1 C6 #10 C7 #11 C8 10 3 37 37 1 -28.202 0.558 0.000 2.500 0.000
N1 C6 #10 C7 #11 C12 10 3 37 37 1 153.210 0.508 0.000 2.500 0.000
C1 C2 #6 S1 #1 C3 1 1 15 3 0 -68.074 0.018 0.000 0.000 0.400
C2 S1 #1 C3 #7 C4 1 15 3 1 0 128.901 0.862 0.000 1.423 0.000
C3 S1 #1 C2 #6 H5 3 15 1 5 0 56.545 0.003 0.000 0.000 0.400
C3 S1 #1 C2 #6 H6 3 15 1 5 0 172.468 0.015 0.000 0.000 0.400
C3 C4 #8 N1 #4 C6 3 1 10 3 0 -89.040 -0.243 3.100 -2.529 1.494
C3 C4 #8 N1 #4 H1 3 1 10 28 0 80.672 0.425 0.079 0.280 0.402
C3 C4 #8 C5 #9 H8 3 1 1 5 0 57.316 -0.156 -0.256 0.058 0.000
C3 C4 #8 C5 #9 H9 3 1 1 5 0 -63.002 -0.140 -0.256 0.058 0.000
C3 C4 #8 C5 #9 H10 3 1 1 5 0 177.454 0.000 -0.256 0.058 0.000
C4 N1 #4 C6 #10 C7 1 10 3 37 2 174.877 0.048 0.000 6.000 0.000
C5 C4 #8 N1 #4 C6 1 1 10 3 0 148.024 0.640 -1.027 0.694 0.948
C5 C4 #8 N1 #4 H1 1 1 10 28 0 -42.265 0.374 0.552 -0.380 0.326
C6 N1 #4 C4 #8 H7 3 10 1 5 0 30.471 -1.593 -2.099 1.363 0.021
C6 C7 #11 C8 #12 C9 3 37 37 37 0 -179.713 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 H11 3 37 37 5 0 -1.669 0.006 0.000 7.000 0.000
C6 C7 #11 C12 #16 C11 3 37 37 37 0 179.845 0.000 0.000 7.000 0.000
C6 C7 #11 C12 #16 H15 3 37 37 5 0 -0.294 0.000 0.000 7.000 0.000
C7 C6 #10 N1 #4 H1 37 3 10 28 2 5.438 0.054 0.000 6.000 0.000
C7 C8 #12 C9 #13 C10 37 37 37 37 0 0.339 0.000 0.000 7.000 0.000
C7 C8 #12 C9 #13 H12 37 37 37 5 0 179.741 0.000 0.000 7.000 0.000
C7 C12 #16 C11 #15 C10 37 37 37 37 0 -0.465 0.000 0.000 7.000 0.000
C7 C12 #16 C11 #15 H14 37 37 37 5 0 179.766 0.000 0.000 7.000 0.000
C8 C7 #11 C12 #16 C11 37 37 37 37 0 1.210 0.003 0.000 7.000 0.000
C8 C7 #11 C12 #16 H15 37 37 37 5 0 -178.928 0.002 0.000 7.000 0.000
C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.414 0.000 0.000 7.000 0.000
C8 C9 #13 C10 #14 H13 37 37 37 5 0 179.845 0.000 0.000 7.000 0.000
C9 C8 #12 C7 #11 C12 37 37 37 37 0 -1.145 0.003 0.000 7.000 0.000
C9 C10 #14 C11 #15 C12 37 37 37 37 0 -0.352 0.000 0.000 7.000 0.000
C9 C10 #14 C11 #15 H14 37 37 37 5 0 179.416 0.001 0.000 7.000 0.000
C10 C9 #13 C8 #12 H11 37 37 37 5 0 -177.767 0.011 0.000 7.000 0.000
C10 C11 #15 C12 #16 H15 37 37 37 5 0 179.672 0.000 0.000 7.000 0.000
C11 C10 #14 C9 #13 H12 37 37 37 5 0 -178.988 0.002 0.000 7.000 0.000
C12 C7 #11 C8 #12 H11 37 37 37 5 0 176.899 0.020 0.000 7.000 0.000
C12 C11 #15 C10 #14 H13 37 37 37 5 0 -179.783 0.000 0.000 7.000 0.000
H1 N1 #4 C4 #8 H7 28 10 1 5 0 -159.817 0.051 -0.616 0.000 0.274
H2 C1 #5 C2 #6 H5 5 1 1 5 0 177.772 -0.001 0.284 -1.386 0.314
H2 C1 #5 C2 #6 H6 5 1 1 5 0 60.849 -0.846 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H5 5 1 1 5 0 -60.104 -0.829 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H6 5 1 1 5 0 -177.028 -0.002 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H5 5 1 1 5 0 58.872 -0.800 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H6 5 1 1 5 0 -58.051 -0.780 0.284 -1.386 0.314
H7 C4 #8 C5 #9 H8 5 1 1 5 0 -61.540 -0.861 0.284 -1.386 0.314
H7 C4 #8 C5 #9 H9 5 1 1 5 0 178.142 -0.001 0.284 -1.386 0.314
H7 C4 #8 C5 #9 H10 5 1 1 5 0 58.598 -0.793 0.284 -1.386 0.314
H11 C8 #12 C9 #13 H12 5 37 37 5 0 1.634 0.006 0.000 7.000 0.000
H12 C9 #13 C10 #14 H13 5 37 37 5 0 0.442 0.000 0.000 7.000 0.000
H13 C10 #14 C11 #15 H14 5 37 37 5 0 -0.015 0.000 0.000 7.000 0.000
H14 C11 #15 C12 #16 H15 5 37 37 5 0 -0.096 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.8399
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.307 27.139 62.097 -34.958 -2.615 0.783
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 S1 #1 4.488 -0.084 0.029 -0.113 15.475 4.040 0.113
O1 #3 S2 #2 4.357 -0.096 0.073 -0.169 16.321 4.258 0.098
N1 #4 S1 #1 3.057 2.639 4.552 -1.913 21.709 4.162 0.130
N1 #4 S2 #2 3.985 -0.062 0.364 -0.426 17.123 4.358 0.119
C1 #5 S2 #2 4.032 -0.074 0.327 -0.401 0.000 4.372 0.118
C1 #5 O1 #3 3.855 -0.064 0.046 -0.111 0.000 3.747 0.067
C1 #5 N1 #4 3.821 -0.069 0.095 -0.163 0.000 3.914 0.070
C2 #6 S2 #2 3.444 0.907 2.017 -1.110 -6.230 4.372 0.118
C2 #6 N1 #4 4.089 -0.065 0.040 -0.105 -13.473 3.914 0.070
C3 #7 O1 #3 3.524 -0.049 0.157 -0.206 -24.363 3.776 0.066
C3 #7 C1 #5 3.285 0.200 0.657 -0.457 0.000 3.961 0.068
C4 #8 O1 #3 2.818 0.998 1.840 -0.842 -17.873 3.747 0.067
C4 #8 C1 #5 4.126 -0.063 0.037 -0.100 0.000 3.938 0.068
C4 #8 C2 #6 4.023 -0.066 0.051 -0.118 5.078 3.938 0.068
C5 #9 S1 #1 3.479 0.348 1.193 -0.845 0.000 4.180 0.128
C5 #9 S2 #2 3.593 0.425 1.271 -0.846 0.000 4.372 0.118
C5 #9 O1 #3 4.170 -0.049 0.016 -0.066 0.000 3.747 0.067
C6 #10 S1 #1 3.916 -0.097 0.310 -0.407 -16.891 4.198 0.129
C6 #10 S2 #2 4.560 -0.113 0.073 -0.186 -14.884 4.387 0.120
C6 #10 C1 #5 3.666 -0.045 0.179 -0.225 0.000 3.961 0.068
C6 #10 C2 #6 4.419 -0.050 0.016 -0.066 9.294 3.961 0.068
C6 #10 C3 #7 3.315 0.186 0.634 -0.448 18.517 3.984 0.068
C6 #10 C5 #9 3.687 -0.049 0.167 -0.216 0.000 3.961 0.068
C7 #11 S1 #1 4.706 -0.105 0.040 -0.145 -2.233 4.286 0.134
C7 #11 C1 #5 4.082 -0.066 0.065 -0.131 0.000 4.075 0.067
C7 #11 C3 #7 4.557 -0.050 0.017 -0.066 2.858 4.095 0.067
C7 #11 C4 #8 3.815 -0.052 0.153 -0.205 2.006 4.075 0.067
C8 #12 S1 #1 4.545 -0.119 0.063 -0.182 4.022 4.286 0.134
C8 #12 O1 #3 3.594 -0.035 0.179 -0.213 5.844 3.916 0.061
C8 #12 N1 #4 2.928 1.690 2.804 -1.114 9.158 4.055 0.068
C8 #12 C1 #5 4.130 -0.066 0.056 -0.122 0.000 4.075 0.067
C8 #12 C4 #8 4.355 -0.058 0.028 -0.086 -4.083 4.075 0.067
C9 #13 N1 #4 4.305 -0.060 0.031 -0.092 8.350 4.055 0.068
C9 #13 C6 #10 3.808 -0.048 0.167 -0.215 -5.265 4.095 0.067
C10 #14 C6 #10 4.288 -0.062 0.037 -0.099 -6.243 4.095 0.067
C10 #14 C7 #11 2.800 3.896 5.728 -1.832 -1.130 4.193 0.068
C11 #15 O1 #3 4.198 -0.052 0.025 -0.077 6.684 3.916 0.061
C11 #15 C6 #10 3.771 -0.041 0.188 -0.229 -5.317 4.095 0.067
C11 #15 C8 #12 2.795 3.952 5.802 -1.850 1.969 4.193 0.068
C12 #16 O1 #3 2.817 1.585 2.608 -1.023 7.427 3.916 0.061
C12 #16 N1 #4 3.665 -0.022 0.240 -0.263 7.342 4.055 0.068
C12 #16 C9 #13 2.789 4.035 5.910 -1.875 1.974 4.193 0.068
H1 #17 S1 #1 2.982 -0.026 0.013 -0.039 -15.035 2.793 0.030
H1 #17 C3 #7 2.951 -0.004 0.131 -0.135 14.123 3.299 0.033
H1 #17 C5 #9 2.634 0.180 0.452 -0.272 0.000 3.276 0.033
H1 #17 C7 #11 2.602 0.375 0.731 -0.356 2.995 3.403 0.031
H1 #17 C8 #12 2.587 0.406 0.776 -0.370 -6.988 3.403 0.031
H2 #18 S1 #1 2.976 0.608 1.147 -0.538 0.000 3.929 0.044
H2 #18 N1 #4 3.566 -0.030 0.029 -0.059 0.000 3.563 0.030
H2 #18 C3 #7 3.700 -0.027 0.022 -0.049 0.000 3.633 0.027
H2 #18 C6 #10 3.347 -0.017 0.077 -0.094 0.000 3.633 0.027
H2 #18 C7 #11 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025
H2 #18 C8 #12 3.198 0.048 0.198 -0.149 0.000 3.793 0.025
H3 #19 S1 #1 3.043 0.444 0.910 -0.467 0.000 3.929 0.044
H3 #19 S2 #2 3.521 0.066 0.291 -0.224 0.000 4.159 0.038
H3 #19 O1 #3 2.967 -0.013 0.126 -0.139 0.000 3.280 0.036
H3 #19 N1 #4 3.390 -0.026 0.056 -0.082 0.000 3.563 0.030
H3 #19 C3 #7 2.913 0.157 0.387 -0.230 0.000 3.633 0.027
H3 #19 C4 #8 3.585 -0.028 0.029 -0.058 0.000 3.599 0.028
H3 #19 C6 #10 3.057 0.057 0.225 -0.169 0.000 3.633 0.027
H3 #19 C7 #11 3.741 -0.024 0.029 -0.054 0.000 3.793 0.025
H4 #20 S1 #1 3.744 -0.040 0.082 -0.122 0.000 3.929 0.044
H5 #21 S2 #2 3.025 0.870 1.467 -0.596 0.000 4.159 0.038
H5 #21 C3 #7 2.953 0.123 0.334 -0.211 0.000 3.633 0.027
H5 #21 H2 #18 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H5 #21 H3 #19 2.529 0.032 0.154 -0.123 0.000 2.970 0.022
H5 #21 H4 #20 2.489 0.049 0.185 -0.136 0.000 2.970 0.022
H6 #22 S2 #2 4.423 -0.034 0.017 -0.051 0.000 4.159 0.038
H6 #22 C3 #7 3.740 -0.026 0.019 -0.045 0.000 3.633 0.027
H6 #22 H2 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H6 #22 H3 #19 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #22 H4 #20 2.456 0.068 0.216 -0.148 0.000 2.970 0.022
H7 #23 S1 #1 3.729 -0.039 0.086 -0.125 0.000 3.929 0.044
H7 #23 S2 #2 2.844 1.716 2.598 -0.881 0.000 4.159 0.038
H7 #23 O1 #3 2.460 0.564 1.030 -0.466 0.000 3.280 0.036
H7 #23 C6 #10 2.588 0.801 1.292 -0.491 0.000 3.633 0.027
H7 #23 C7 #11 4.054 -0.021 0.010 -0.032 0.000 3.793 0.025
H8 #24 S1 #1 3.900 -0.044 0.049 -0.093 0.000 3.929 0.044
H8 #24 S2 #2 3.327 0.226 0.549 -0.323 0.000 4.159 0.038
H8 #24 N1 #4 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030
H8 #24 C3 #7 2.760 0.360 0.685 -0.325 0.000 3.633 0.027
H8 #24 H7 #23 2.501 0.044 0.175 -0.132 0.000 2.970 0.022
H9 #25 S1 #1 3.172 0.225 0.582 -0.357 0.000 3.929 0.044
H9 #25 S2 #2 4.076 -0.038 0.049 -0.087 0.000 4.159 0.038
H9 #25 N1 #4 2.729 0.347 0.682 -0.334 0.000 3.563 0.030
H9 #25 C3 #7 2.811 0.277 0.567 -0.289 0.000 3.633 0.027
H9 #25 H1 #17 2.509 -0.005 0.080 -0.085 0.000 2.792 0.021
H9 #25 H7 #23 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #26 S2 #2 4.519 -0.031 0.013 -0.044 0.000 4.159 0.038
H10 #26 N1 #4 2.697 0.409 0.769 -0.361 0.000 3.563 0.030
H10 #26 C3 #7 3.483 -0.025 0.047 -0.072 0.000 3.633 0.027
H10 #26 C6 #10 3.788 -0.026 0.016 -0.042 0.000 3.633 0.027
H10 #26 H1 #17 2.868 -0.020 0.015 -0.035 0.000 2.792 0.021
H10 #26 H7 #23 2.472 0.058 0.201 -0.142 0.000 2.970 0.022
H11 #27 S1 #1 3.723 -0.039 0.088 -0.126 -4.897 3.929 0.044
H11 #27 N1 #4 2.696 0.412 0.774 -0.362 -13.244 3.563 0.030
H11 #27 C1 #5 3.787 -0.026 0.015 -0.040 0.000 3.599 0.028
H11 #27 C6 #10 2.792 0.306 0.608 -0.302 7.148 3.633 0.027
H11 #27 C10 #14 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H11 #27 C11 #15 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H11 #27 C12 #16 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H11 #27 H1 #17 2.094 0.329 0.601 -0.272 8.596 2.792 0.021
H11 #27 H2 #18 2.867 -0.021 0.034 -0.054 0.000 2.970 0.022
H12 #28 C7 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H12 #28 C11 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H12 #28 C12 #16 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H12 #28 H11 #27 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H13 #29 C7 #11 3.887 -0.024 0.018 -0.042 1.091 3.793 0.025
H13 #29 C8 #12 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025
H13 #29 C12 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H13 #29 H12 #28 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H14 #30 C7 #11 3.410 -0.006 0.092 -0.098 0.931 3.793 0.025
H14 #30 C8 #12 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H14 #30 C9 #13 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025
H14 #30 H13 #29 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H15 #31 O1 #3 2.545 0.351 0.726 -0.375 -10.942 3.280 0.036
H15 #31 C6 #10 2.672 0.549 0.950 -0.401 7.464 3.633 0.027
H15 #31 C8 #12 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H15 #31 C9 #13 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H15 #31 C10 #14 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H15 #31 H14 #30 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-1--HYDROXYFORMAMIDINIUM HYDROGEN OXALATE (AT 105 DEG.K) N 981051407
New Structure Name/Conformational Index: CITSED10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N12 #1 NCN+ C32 #2 CNN+ N22 #3 NCN+ O52 #4 -O-
H52 #5 HO H22 #6 HNN+ H32 #7 HC H112 #8 HNN+
H122 #9 HNN+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N12 #1 55 C32 #2 57 N22 #3 55 O52 #4 6
H52 #5 21 H22 #6 36 H32 #7 5 H112 #8 36
H122 #9 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N12 #1 0.500 C32 #2 0.000 N22 #3 0.500 O52 #4 0.000
H52 #5 0.000 H22 #6 0.000 H32 #7 0.000 H112 #8 0.000
H122 #9 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N12 #1 -0.754 C32 #2 0.559 N22 #3 -0.537 O52 #4 -0.167
H52 #5 0.400 H22 #6 0.450 H32 #7 0.150 H112 #8 0.450
H122 #9 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 28.49078
Bond Stretching 0.10807
Angle Bending 1.84504
Out-of-Plane Bending 0.00000
Stretch-Bend 0.12295
Bond Torsion
Rotatable Bonds -1.18300
Ring Bonds 0.00000
Total Torsion -1.18300
Nonbonded
vdW Repulsion 3.41599
vdW Attraction -2.07494
Net vdW 1.34105
Electrostatic 26.25668
RMS gradient = 3.59E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N12 #1 C32 #2 55 57 0 1.314 1.319 -0.005 0.011 7.227
N12 #1 H112 #8 55 36 0 1.014 1.014 0.000 0.000 6.744
N12 #1 H122 #9 55 36 0 1.014 1.014 0.000 0.000 6.744
C32 #2 N22 #3 57 55 0 1.319 1.319 0.000 0.000 7.227
C32 #2 H32 #7 57 5 0 1.083 1.076 0.007 0.018 5.633
N22 #3 O52 #4 55 6 0 1.391 1.381 0.010 0.033 4.772
N22 #3 H22 #6 55 36 0 1.019 1.014 0.005 0.014 6.744
O52 #4 H52 #5 6 21 0 0.979 0.972 0.007 0.031 7.794
TOTAL BOND STRAIN ENERGY = 0.1081
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C32 N12 #1 H112 57 55 36 0 119.514 119.499 0.015 0.000 0.663
C32 N12 #1 H122 57 55 36 0 121.881 119.499 2.382 0.081 0.663
H112 N12 #1 H122 36 55 36 0 118.605 117.729 0.876 0.006 0.355
N12 C32 #2 N22 55 57 55 0 124.617 126.476 -1.859 0.066 0.855
N12 C32 #2 H32 55 57 5 0 117.903 116.747 1.156 0.020 0.674
N22 C32 #2 H32 55 57 5 0 117.480 116.747 0.733 0.008 0.674
C32 N22 #3 O52 57 55 6 0 116.622 112.958 3.664 0.404 1.408
C32 N22 #3 H22 57 55 36 0 123.249 119.499 3.750 0.199 0.663
O52 N22 #3 H22 6 55 36 0 120.129 114.000 6.129 0.657 0.833
N22 O52 #4 H52 55 6 21 0 105.088 101.000 4.088 0.405 1.139
TOTAL ANGLE STRAIN ENERGY = 1.8450
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C32 N12 #1 H112 57 55 36 0 119.514 0.015 -0.005 0.000 0.080
H112 N12 #1 C32 36 55 57 0 119.514 0.015 0.000 0.000 0.093
C32 N12 #1 H122 57 55 36 0 121.881 2.382 -0.005 -0.002 0.080
H122 N12 #1 C32 36 55 57 0 121.881 2.382 0.000 0.000 0.093
H112 N12 #1 H122 36 55 36 0 118.605 0.876 0.000 0.000 0.106
H122 N12 #1 H112 36 55 36 0 118.605 0.876 0.000 0.000 0.106
N12 C32 #2 N22 55 57 55 0 124.617 -1.859 -0.005 0.003 0.125
N22 C32 #2 N12 55 57 55 0 124.617 -1.859 0.000 0.000 0.125
N12 C32 #2 H32 55 57 5 0 117.903 1.156 -0.005 -0.006 0.420
H32 C32 #2 N12 5 57 55 0 117.903 1.156 0.007 0.001 0.043
N22 C32 #2 H32 55 57 5 0 117.480 0.733 0.000 0.000 0.420
H32 C32 #2 N22 5 57 55 0 117.480 0.733 0.007 0.001 0.043
C32 N22 #3 O52 57 55 6 0 116.622 3.664 0.000 0.001 0.300
O52 N22 #3 C32 6 55 57 0 116.622 3.664 0.010 0.027 0.300
C32 N22 #3 H22 57 55 36 0 123.249 3.750 0.000 0.000 0.080
H22 N22 #3 C32 36 55 57 0 123.249 3.750 0.005 0.005 0.093
O52 N22 #3 H22 6 55 36 0 120.129 6.129 0.010 0.046 0.300
H22 N22 #3 O52 36 55 6 0 120.129 6.129 0.005 0.008 0.100
N22 O52 #4 H52 55 6 21 0 105.088 4.088 0.010 0.031 0.300
H52 O52 #4 N22 21 6 55 0 105.088 4.088 0.007 0.008 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1230
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C32 N12 H112 H122 #9 57 55 36 36 0.000 0.000 0.020
C32 N12 H122 H112 #8 57 55 36 36 0.000 0.000 0.020
H112 N12 H122 C32 #2 36 55 36 57 0.000 0.000 0.020
N12 C32 N22 H32 #7 55 57 55 5 0.000 0.000 0.038
N12 C32 H32 N22 #3 55 57 5 55 0.000 0.000 0.038
N22 C32 H32 N12 #1 55 57 5 55 0.000 0.000 0.038
C32 N22 O52 H22 #6 57 55 6 36 0.000 0.000 0.020
C32 N22 H22 O52 #4 57 55 36 6 0.000 0.000 0.020
O52 N22 H22 C32 #2 6 55 36 57 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N12 C32 #2 N22 #3 O52 55 57 55 6 0 0.005 0.000 0.000 10.000 0.000
N12 C32 #2 N22 #3 H22 55 57 55 36 0 180.000 0.000 0.273 8.025 0.692
C32 N22 #3 O52 #4 H52 57 55 6 21 0 -179.996 0.000 0.000 3.600 0.000
N22 C32 #2 N12 #1 H112 55 57 55 36 0 -0.002 0.965 0.273 8.025 0.692
N22 C32 #2 N12 #1 H122 55 57 55 36 0 -180.000 0.000 0.273 8.025 0.692
O52 N22 #3 C32 #2 H32 6 55 57 5 0 -179.995 0.000 0.000 10.000 0.000
H52 O52 #4 N22 #3 H22 21 6 55 36 0 0.009 0.000 0.000 3.600 0.000
H22 N22 #3 C32 #2 H32 36 55 57 5 0 0.000 -1.074 -0.268 8.077 -0.806
H32 C32 #2 N12 #1 H112 5 57 55 36 0 179.997 0.000 -0.268 8.077 -0.806
H32 C32 #2 N12 #1 H122 5 57 55 36 0 0.000 -1.074 -0.268 8.077 -0.806
TOTAL TORSION STRAIN ENERGY = -1.1830
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
26.415 1.341 3.416 -2.075 26.257 -1.183
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O52 #4 N12 #1 2.694 1.272 2.271 -0.999 11.434 3.621 0.074
H52 #5 C32 #2 3.086 -0.029 0.065 -0.094 17.753 3.252 0.033
H22 #6 N12 #1 3.261 -0.034 0.023 -0.057 -25.538 3.146 0.036
H22 #6 H52 #5 2.159 0.070 0.219 -0.150 20.298 2.614 0.022
H32 #7 O52 #4 3.290 -0.035 0.040 -0.076 -1.868 3.325 0.035
H32 #7 H22 #6 2.380 0.030 0.149 -0.119 6.917 2.792 0.021
H112 #8 N22 #3 2.572 0.144 0.411 -0.267 -22.974 3.146 0.036
H112 #8 O52 #4 2.369 -0.018 0.032 -0.049 -10.316 2.469 0.019
H122 #9 N22 #3 3.248 -0.035 0.024 -0.058 -18.264 3.146 0.036
H122 #9 H32 #7 2.359 0.039 0.166 -0.127 6.980 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,3,5-TRIS(OXIRAN-2-YLMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIONE ( 981051407
New Structure Name/Conformational Index: CIVCEP02
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 13
PI PAIR ON SP2-N 18
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 4 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 OR N1 #3 NC=O C1 #4 CONN
C2 #5 CR C3 #6 CR3R C4 #7 CR3R H1 #8 HC
H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC
N1A #13 NC=O C1B #14 CONN C1A #15 CONN C2A #16 CR
O1B #17 O=CN N1B #18 NC=O O1A #19 O=CN C3A #20 CR3R
H1A #21 HC H2A #22 HC C2B #23 CR O2A #24 OR
C4A #25 CR3R H3A #26 HC C3B #27 CR3R H1B #28 HC
H2B #29 HC H4A #30 HC H5A #31 HC O2B #32 OR
C4B #33 CR3R H3B #34 HC H4B #35 HC H5B #36 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 N1 #3 10 C1 #4 3
C2 #5 1 C3 #6 22 C4 #7 22 H1 #8 5
H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5
N1A #13 10 C1B #14 3 C1A #15 3 C2A #16 1
O1B #17 7 N1B #18 10 O1A #19 7 C3A #20 22
H1A #21 5 H2A #22 5 C2B #23 1 O2A #24 6
C4A #25 22 H3A #26 5 C3B #27 22 H1B #28 5
H2B #29 5 H4A #30 5 H5A #31 5 O2B #32 6
C4B #33 22 H3B #34 5 H4B #35 5 H5B #36 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 H1 #8 0.000
H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000
N1A #13 0.000 C1B #14 0.000 C1A #15 0.000 C2A #16 0.000
O1B #17 0.000 N1B #18 0.000 O1A #19 0.000 C3A #20 0.000
H1A #21 0.000 H2A #22 0.000 C2B #23 0.000 O2A #24 0.000
C4A #25 0.000 H3A #26 0.000 C3B #27 0.000 H1B #28 0.000
H2B #29 0.000 H4A #30 0.000 H5A #31 0.000 O2B #32 0.000
C4B #33 0.000 H3B #34 0.000 H4B #35 0.000 H5B #36 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.296 N1 #3 -0.420 C1 #4 0.690
C2 #5 0.395 C3 #6 -0.047 C4 #7 -0.052 H1 #8 0.000
H2 #9 0.000 H3 #10 0.100 H4 #11 0.100 H5 #12 0.100
N1A #13 -0.420 C1B #14 0.690 C1A #15 0.690 C2A #16 0.395
O1B #17 -0.570 N1B #18 -0.420 O1A #19 -0.570 C3A #20 -0.047
H1A #21 0.000 H2A #22 0.000 C2B #23 0.395 O2A #24 -0.296
C4A #25 -0.052 H3A #26 0.100 C3B #27 -0.047 H1B #28 0.000
H2B #29 0.000 H4A #30 0.100 H5A #31 0.100 O2B #32 -0.296
C4B #33 -0.052 H3B #34 0.100 H4B #35 0.100 H5B #36 0.100
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -182.12142
Bond Stretching 1.60517
Angle Bending 9.84405
Out-of-Plane Bending 0.02661
Stretch-Bend -0.22722
Bond Torsion
Rotatable Bonds -2.74334
Ring Bonds 4.78450
Total Torsion 2.04116
Nonbonded
vdW Repulsion 77.18985
vdW Attraction -46.43400
Net vdW 30.75585
Electrostatic -226.16705
RMS gradient = 3.88E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 7 3 0 1.234 1.222 0.012 0.135 12.950
O2 #2 C3 #6 6 22 0 1.434 1.433 0.001 0.000 4.556
O2 #2 C4 #7 6 22 0 1.436 1.433 0.003 0.003 4.556
N1 #3 C1 #4 10 3 0 1.377 1.369 0.008 0.028 5.829
N1 #3 C2 #5 10 1 0 1.458 1.436 0.022 0.157 4.664
N1 #3 C1B #14 10 3 0 1.378 1.369 0.009 0.033 5.829
C1 #4 N1A #13 3 10 0 1.378 1.369 0.009 0.034 5.829
C2 #5 C3 #6 1 22 0 1.504 1.482 0.022 0.139 4.286
C2 #5 H1 #8 1 5 0 1.096 1.093 0.003 0.004 4.766
C2 #5 H2 #9 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #6 C4 #7 22 22 0 1.510 1.499 0.011 0.031 3.969
C3 #6 H3 #10 22 5 0 1.083 1.082 0.001 0.000 5.191
C4 #7 H4 #11 22 5 0 1.083 1.082 0.001 0.000 5.191
C4 #7 H5 #12 22 5 0 1.082 1.082 0.000 0.000 5.191
N1A #13 C1A #15 10 3 0 1.377 1.369 0.008 0.028 5.829
N1A #13 C2A #16 10 1 0 1.458 1.436 0.022 0.157 4.664
C1B #14 O1B #17 3 7 0 1.234 1.222 0.012 0.136 12.950
C1B #14 N1B #18 3 10 0 1.377 1.369 0.008 0.029 5.829
C1A #15 N1B #18 3 10 0 1.378 1.369 0.009 0.033 5.829
C1A #15 O1A #19 3 7 0 1.234 1.222 0.012 0.136 12.950
C2A #16 C3A #20 1 22 0 1.504 1.482 0.022 0.138 4.286
C2A #16 H1A #21 1 5 0 1.096 1.093 0.003 0.004 4.766
C2A #16 H2A #22 1 5 0 1.096 1.093 0.003 0.003 4.766
N1B #18 C2B #23 10 1 0 1.458 1.436 0.022 0.157 4.664
C3A #20 O2A #24 22 6 0 1.434 1.433 0.001 0.000 4.556
C3A #20 C4A #25 22 22 0 1.510 1.499 0.011 0.032 3.969
C3A #20 H3A #26 22 5 0 1.083 1.082 0.001 0.000 5.191
C2B #23 C3B #27 1 22 0 1.504 1.482 0.022 0.139 4.286
C2B #23 H1B #28 1 5 0 1.096 1.093 0.003 0.004 4.766
C2B #23 H2B #29 1 5 0 1.096 1.093 0.003 0.003 4.766
O2A #24 C4A #25 6 22 0 1.436 1.433 0.003 0.003 4.556
C4A #25 H4A #30 22 5 0 1.083 1.082 0.001 0.001 5.191
C4A #25 H5A #31 22 5 0 1.082 1.082 0.000 0.000 5.191
C3B #27 O2B #32 22 6 0 1.434 1.433 0.001 0.000 4.556
C3B #27 C4B #33 22 22 0 1.510 1.499 0.011 0.032 3.969
C3B #27 H3B #34 22 5 0 1.083 1.082 0.001 0.000 5.191
O2B #32 C4B #33 6 22 0 1.436 1.433 0.003 0.003 4.556
C4B #33 H4B #35 22 5 0 1.083 1.082 0.001 0.001 5.191
C4B #33 H5B #36 22 5 0 1.082 1.082 0.000 0.000 5.191
TOTAL BOND STRAIN ENERGY = 1.6052
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 O2 #2 C4 22 6 22 3 63.472 58.680 4.792 0.118 0.242
C1 N1 #3 C2 3 10 1 0 118.403 119.600 -1.197 0.026 0.821
C1 N1 #3 C1B 3 10 3 0 123.567 120.274 3.293 0.165 0.709
C2 N1 #3 C1B 1 10 3 0 118.026 119.600 -1.574 0.045 0.821
O1 C1 #4 N1 7 3 10 0 121.626 127.152 -5.526 0.631 0.907
O1 C1 #4 N1A 7 3 10 0 121.974 127.152 -5.178 0.552 0.907
N1 C1 #4 N1A 10 3 10 0 116.387 114.923 1.464 0.075 1.612
N1 C2 #5 C3 10 1 22 0 113.822 109.262 4.560 0.500 1.132
N1 C2 #5 H1 10 1 5 0 109.120 107.646 1.474 0.035 0.740
N1 C2 #5 H2 10 1 5 0 110.251 107.646 2.605 0.108 0.740
C3 C2 #5 H1 22 1 5 0 108.451 110.380 -1.929 0.051 0.618
C3 C2 #5 H2 22 1 5 0 108.646 110.380 -1.734 0.041 0.618
H1 C2 #5 H2 5 1 5 0 106.263 108.836 -2.573 0.076 0.516
O2 C3 #6 C2 6 22 1 0 116.797 113.545 3.252 0.267 1.179
O2 C3 #6 C4 6 22 22 3 58.335 60.711 -2.376 0.026 0.205
O2 C3 #6 H3 6 22 5 0 118.113 117.836 0.277 0.001 0.683
C2 C3 #6 C4 1 22 22 0 123.231 118.246 4.985 0.458 0.871
C2 C3 #6 H3 1 22 5 0 112.313 111.788 0.525 0.004 0.604
C4 C3 #6 H3 22 22 5 0 117.859 117.875 -0.016 0.000 0.583
O2 C4 #7 C3 6 22 22 3 58.192 60.711 -2.519 0.029 0.205
O2 C4 #7 H4 6 22 5 0 117.309 117.836 -0.527 0.004 0.683
O2 C4 #7 H5 6 22 5 0 117.785 117.836 -0.051 0.000 0.683
C3 C4 #7 H4 22 22 5 0 118.329 117.875 0.454 0.003 0.583
C3 C4 #7 H5 22 22 5 0 120.105 117.875 2.230 0.063 0.583
H4 C4 #7 H5 5 22 5 0 114.008 114.938 -0.930 0.005 0.242
C1 N1A #13 C1A 3 10 3 0 123.561 120.274 3.287 0.164 0.709
C1 N1A #13 C2A 3 10 1 0 118.022 119.600 -1.578 0.045 0.821
C1A N1A #13 C2A 3 10 1 0 118.414 119.600 -1.186 0.026 0.821
N1 C1B #14 O1B 10 3 7 0 121.979 127.152 -5.173 0.551 0.907
N1 C1B #14 N1B 10 3 10 0 116.387 114.923 1.464 0.075 1.612
O1B C1B #14 N1B 7 3 10 0 121.622 127.152 -5.530 0.632 0.907
N1A C1A #15 N1B 10 3 10 0 116.394 114.923 1.471 0.076 1.612
N1A C1A #15 O1A 10 3 7 0 121.618 127.152 -5.534 0.632 0.907
N1B C1A #15 O1A 10 3 7 0 121.976 127.152 -5.176 0.552 0.907
N1A C2A #16 C3A 10 1 22 0 113.825 109.262 4.563 0.500 1.132
N1A C2A #16 H1A 10 1 5 0 109.123 107.646 1.477 0.035 0.740
N1A C2A #16 H2A 10 1 5 0 110.241 107.646 2.595 0.107 0.740
C3A C2A #16 H1A 22 1 5 0 108.457 110.380 -1.923 0.051 0.618
C3A C2A #16 H2A 22 1 5 0 108.644 110.380 -1.736 0.041 0.618
H1A C2A #16 H2A 5 1 5 0 106.262 108.836 -2.574 0.076 0.516
C1B N1B #18 C1A 3 10 3 0 123.562 120.274 3.288 0.164 0.709
C1B N1B #18 C2B 3 10 1 0 118.407 119.600 -1.193 0.026 0.821
C1A N1B #18 C2B 3 10 1 0 118.028 119.600 -1.572 0.045 0.821
C2A C3A #20 O2A 1 22 6 0 116.799 113.545 3.254 0.267 1.179
C2A C3A #20 C4A 1 22 22 0 123.230 118.246 4.984 0.458 0.871
C2A C3A #20 H3A 1 22 5 0 112.309 111.788 0.521 0.004 0.604
O2A C3A #20 C4A 6 22 22 3 58.335 60.711 -2.376 0.026 0.205
O2A C3A #20 H3A 6 22 5 0 118.115 117.836 0.279 0.001 0.683
C4A C3A #20 H3A 22 22 5 0 117.864 117.875 -0.011 0.000 0.583
N1B C2B #23 C3B 10 1 22 0 113.821 109.262 4.559 0.499 1.132
N1B C2B #23 H1B 10 1 5 0 109.125 107.646 1.479 0.035 0.740
N1B C2B #23 H2B 10 1 5 0 110.245 107.646 2.599 0.108 0.740
C3B C2B #23 H1B 22 1 5 0 108.455 110.380 -1.925 0.051 0.618
C3B C2B #23 H2B 22 1 5 0 108.644 110.380 -1.736 0.041 0.618
H1B C2B #23 H2B 5 1 5 0 106.262 108.836 -2.574 0.076 0.516
C3A O2A #24 C4A 22 6 22 3 63.476 58.680 4.796 0.118 0.242
C3A C4A #25 O2A 22 22 6 3 58.190 60.711 -2.521 0.029 0.205
C3A C4A #25 H4A 22 22 5 0 118.322 117.875 0.447 0.003 0.583
C3A C4A #25 H5A 22 22 5 0 120.107 117.875 2.232 0.063 0.583
O2A C4A #25 H4A 6 22 5 0 117.299 117.836 -0.537 0.004 0.683
O2A C4A #25 H5A 6 22 5 0 117.789 117.836 -0.047 0.000 0.683
H4A C4A #25 H5A 5 22 5 0 114.016 114.938 -0.922 0.005 0.242
C2B C3B #27 O2B 1 22 6 0 116.799 113.545 3.254 0.267 1.179
C2B C3B #27 C4B 1 22 22 0 123.228 118.246 4.982 0.458 0.871
C2B C3B #27 H3B 1 22 5 0 112.308 111.788 0.520 0.004 0.604
O2B C3B #27 C4B 6 22 22 3 58.334 60.711 -2.377 0.026 0.205
O2B C3B #27 H3B 6 22 5 0 118.118 117.836 0.282 0.001 0.683
C4B C3B #27 H3B 22 22 5 0 117.866 117.875 -0.009 0.000 0.583
C3B O2B #32 C4B 22 6 22 3 63.478 58.680 4.798 0.118 0.242
C3B C4B #33 O2B 22 22 6 3 58.188 60.711 -2.523 0.029 0.205
C3B C4B #33 H4B 22 22 5 0 118.320 117.875 0.445 0.003 0.583
C3B C4B #33 H5B 22 22 5 0 120.106 117.875 2.231 0.063 0.583
O2B C4B #33 H4B 6 22 5 0 117.300 117.836 -0.536 0.004 0.683
O2B C4B #33 H5B 6 22 5 0 117.789 117.836 -0.047 0.000 0.683
H4B C4B #33 H5B 5 22 5 0 114.017 114.938 -0.921 0.005 0.242
TOTAL ANGLE STRAIN ENERGY = 9.8441
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 O2 #2 C4 22 6 22 5 63.472 4.792 0.001 0.003 0.300
C4 O2 #2 C3 22 6 22 5 63.472 4.792 0.003 0.011 0.300
C1 N1 #3 C2 3 10 1 0 118.403 -1.197 0.008 -0.008 0.340
C2 N1 #3 C1 1 10 3 0 118.403 -1.197 0.022 0.001 -0.021
C1 N1 #3 C1B 3 10 3 0 123.567 3.293 0.008 -0.015 -0.219
C1B N1 #3 C1 3 10 3 0 123.567 3.293 0.009 -0.016 -0.219
C2 N1 #3 C1B 1 10 3 0 118.026 -1.574 0.022 0.002 -0.021
C1B N1 #3 C2 3 10 1 0 118.026 -1.574 0.009 -0.012 0.340
O1 C1 #4 N1 7 3 10 0 121.626 -5.526 0.012 -0.130 0.771
N1 C1 #4 O1 10 3 7 0 121.626 -5.526 0.008 -0.040 0.353
O1 C1 #4 N1A 7 3 10 0 121.974 -5.178 0.012 -0.122 0.771
N1A C1 #4 O1 10 3 7 0 121.974 -5.178 0.009 -0.042 0.353
N1 C1 #4 N1A 10 3 10 0 116.387 1.464 0.008 0.032 1.050
N1A C1 #4 N1 10 3 10 0 116.387 1.464 0.009 0.035 1.050
N1 C2 #5 C3 10 1 22 0 113.822 4.560 0.022 0.076 0.300
C3 C2 #5 N1 22 1 10 0 113.822 4.560 0.022 0.075 0.300
N1 C2 #5 H1 10 1 5 0 109.120 1.474 0.022 0.021 0.261
H1 C2 #5 N1 5 1 10 0 109.120 1.474 0.003 0.001 0.043
N1 C2 #5 H2 10 1 5 0 110.251 2.605 0.022 0.038 0.261
H2 C2 #5 N1 5 1 10 0 110.251 2.605 0.003 0.001 0.043
C3 C2 #5 H1 22 1 5 0 108.451 -1.929 0.022 -0.028 0.267
H1 C2 #5 C3 5 1 22 0 108.451 -1.929 0.003 -0.001 0.055
C3 C2 #5 H2 22 1 5 0 108.646 -1.734 0.022 -0.025 0.267
H2 C2 #5 C3 5 1 22 0 108.646 -1.734 0.003 -0.001 0.055
H1 C2 #5 H2 5 1 5 0 106.263 -2.573 0.003 -0.003 0.115
H2 C2 #5 H1 5 1 5 0 106.263 -2.573 0.003 -0.002 0.115
O2 C3 #6 C2 6 22 1 0 116.797 3.252 0.001 0.002 0.300
C2 C3 #6 O2 1 22 6 0 116.797 3.252 0.022 0.053 0.300
O2 C3 #6 C4 6 22 22 5 58.335 -2.376 0.001 -0.001 0.300
C4 C3 #6 O2 22 22 6 5 58.335 -2.376 0.011 -0.019 0.300
O2 C3 #6 H3 6 22 5 0 118.113 0.277 0.001 0.000 0.300
H3 C3 #6 O2 5 22 6 0 118.113 0.277 0.001 0.000 0.100
C2 C3 #6 C4 1 22 22 0 123.231 4.985 0.022 0.054 0.199
C4 C3 #6 C2 22 22 1 0 123.231 4.985 0.011 0.005 0.039
C2 C3 #6 H3 1 22 5 0 112.313 0.525 0.022 0.002 0.067
H3 C3 #6 C2 5 22 1 0 112.313 0.525 0.001 0.000 0.174
C4 C3 #6 H3 22 22 5 0 117.859 -0.016 0.011 0.000 0.108
H3 C3 #6 C4 5 22 22 0 117.859 -0.016 0.001 0.000 0.181
O2 C4 #7 C3 6 22 22 5 58.192 -2.519 0.003 -0.006 0.300
C3 C4 #7 O2 22 22 6 5 58.192 -2.519 0.011 -0.020 0.300
O2 C4 #7 H4 6 22 5 0 117.309 -0.527 0.003 -0.001 0.300
H4 C4 #7 O2 5 22 6 0 117.309 -0.527 0.001 0.000 0.100
O2 C4 #7 H5 6 22 5 0 117.785 -0.051 0.003 0.000 0.300
H5 C4 #7 O2 5 22 6 0 117.785 -0.051 0.000 0.000 0.100
C3 C4 #7 H4 22 22 5 0 118.329 0.454 0.011 0.001 0.108
H4 C4 #7 C3 5 22 22 0 118.329 0.454 0.001 0.000 0.181
C3 C4 #7 H5 22 22 5 0 120.105 2.230 0.011 0.006 0.108
H5 C4 #7 C3 5 22 22 0 120.105 2.230 0.000 0.000 0.181
H4 C4 #7 H5 5 22 5 0 114.008 -0.930 0.001 -0.001 0.254
H5 C4 #7 H4 5 22 5 0 114.008 -0.930 0.000 0.000 0.254
C1 N1A #13 C1A 3 10 3 0 123.561 3.287 0.009 -0.016 -0.219
C1A N1A #13 C1 3 10 3 0 123.561 3.287 0.008 -0.015 -0.219
C1 N1A #13 C2A 3 10 1 0 118.022 -1.578 0.009 -0.012 0.340
C2A N1A #13 C1 1 10 3 0 118.022 -1.578 0.022 0.002 -0.021
C1A N1A #13 C2A 3 10 1 0 118.414 -1.186 0.008 -0.008 0.340
C2A N1A #13 C1A 1 10 3 0 118.414 -1.186 0.022 0.001 -0.021
N1 C1B #14 O1B 10 3 7 0 121.979 -5.173 0.009 -0.041 0.353
O1B C1B #14 N1 7 3 10 0 121.979 -5.173 0.012 -0.123 0.771
N1 C1B #14 N1B 10 3 10 0 116.387 1.464 0.009 0.035 1.050
N1B C1B #14 N1 10 3 10 0 116.387 1.464 0.008 0.032 1.050
O1B C1B #14 N1B 7 3 10 0 121.622 -5.530 0.012 -0.131 0.771
N1B C1B #14 O1B 10 3 7 0 121.622 -5.530 0.008 -0.041 0.353
N1A C1A #15 N1B 10 3 10 0 116.394 1.471 0.008 0.032 1.050
N1B C1A #15 N1A 10 3 10 0 116.394 1.471 0.009 0.035 1.050
N1A C1A #15 O1A 10 3 7 0 121.618 -5.534 0.008 -0.040 0.353
O1A C1A #15 N1A 7 3 10 0 121.618 -5.534 0.012 -0.131 0.771
N1B C1A #15 O1A 10 3 7 0 121.976 -5.176 0.009 -0.041 0.353
O1A C1A #15 N1B 7 3 10 0 121.976 -5.176 0.012 -0.123 0.771
N1A C2A #16 C3A 10 1 22 0 113.825 4.563 0.022 0.076 0.300
C3A C2A #16 N1A 22 1 10 0 113.825 4.563 0.022 0.074 0.300
N1A C2A #16 H1A 10 1 5 0 109.123 1.477 0.022 0.021 0.261
H1A C2A #16 N1A 5 1 10 0 109.123 1.477 0.003 0.001 0.043
N1A C2A #16 H2A 10 1 5 0 110.241 2.595 0.022 0.038 0.261
H2A C2A #16 N1A 5 1 10 0 110.241 2.595 0.003 0.001 0.043
C3A C2A #16 H1A 22 1 5 0 108.457 -1.923 0.022 -0.028 0.267
H1A C2A #16 C3A 5 1 22 0 108.457 -1.923 0.003 -0.001 0.055
C3A C2A #16 H2A 22 1 5 0 108.644 -1.736 0.022 -0.025 0.267
H2A C2A #16 C3A 5 1 22 0 108.644 -1.736 0.003 -0.001 0.055
H1A C2A #16 H2A 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115
H2A C2A #16 H1A 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115
C1B N1B #18 C1A 3 10 3 0 123.562 3.288 0.008 -0.015 -0.219
C1A N1B #18 C1B 3 10 3 0 123.562 3.288 0.009 -0.016 -0.219
C1B N1B #18 C2B 3 10 1 0 118.407 -1.193 0.008 -0.008 0.340
C2B N1B #18 C1B 1 10 3 0 118.407 -1.193 0.022 0.001 -0.021
C1A N1B #18 C2B 3 10 1 0 118.028 -1.572 0.009 -0.012 0.340
C2B N1B #18 C1A 1 10 3 0 118.028 -1.572 0.022 0.002 -0.021
C2A C3A #20 O2A 1 22 6 0 116.799 3.254 0.022 0.053 0.300
O2A C3A #20 C2A 6 22 1 0 116.799 3.254 0.001 0.002 0.300
C2A C3A #20 C4A 1 22 22 0 123.230 4.984 0.022 0.054 0.199
C4A C3A #20 C2A 22 22 1 0 123.230 4.984 0.011 0.005 0.039
C2A C3A #20 H3A 1 22 5 0 112.309 0.521 0.022 0.002 0.067
H3A C3A #20 C2A 5 22 1 0 112.309 0.521 0.001 0.000 0.174
O2A C3A #20 C4A 6 22 22 5 58.335 -2.376 0.001 -0.002 0.300
C4A C3A #20 O2A 22 22 6 5 58.335 -2.376 0.011 -0.019 0.300
O2A C3A #20 H3A 6 22 5 0 118.115 0.279 0.001 0.000 0.300
H3A C3A #20 O2A 5 22 6 0 118.115 0.279 0.001 0.000 0.100
C4A C3A #20 H3A 22 22 5 0 117.864 -0.011 0.011 0.000 0.108
H3A C3A #20 C4A 5 22 22 0 117.864 -0.011 0.001 0.000 0.181
N1B C2B #23 C3B 10 1 22 0 113.821 4.559 0.022 0.076 0.300
C3B C2B #23 N1B 22 1 10 0 113.821 4.559 0.022 0.075 0.300
N1B C2B #23 H1B 10 1 5 0 109.125 1.479 0.022 0.021 0.261
H1B C2B #23 N1B 5 1 10 0 109.125 1.479 0.003 0.001 0.043
N1B C2B #23 H2B 10 1 5 0 110.245 2.599 0.022 0.038 0.261
H2B C2B #23 N1B 5 1 10 0 110.245 2.599 0.003 0.001 0.043
C3B C2B #23 H1B 22 1 5 0 108.455 -1.925 0.022 -0.028 0.267
H1B C2B #23 C3B 5 1 22 0 108.455 -1.925 0.003 -0.001 0.055
C3B C2B #23 H2B 22 1 5 0 108.644 -1.736 0.022 -0.025 0.267
H2B C2B #23 C3B 5 1 22 0 108.644 -1.736 0.003 -0.001 0.055
H1B C2B #23 H2B 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115
H2B C2B #23 H1B 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115
C3A O2A #24 C4A 22 6 22 5 63.476 4.796 0.001 0.003 0.300
C4A O2A #24 C3A 22 6 22 5 63.476 4.796 0.003 0.011 0.300
C3A C4A #25 O2A 22 22 6 5 58.190 -2.521 0.011 -0.020 0.300
O2A C4A #25 C3A 6 22 22 5 58.190 -2.521 0.003 -0.006 0.300
C3A C4A #25 H4A 22 22 5 0 118.322 0.447 0.011 0.001 0.108
H4A C4A #25 C3A 5 22 22 0 118.322 0.447 0.001 0.000 0.181
C3A C4A #25 H5A 22 22 5 0 120.107 2.232 0.011 0.006 0.108
H5A C4A #25 C3A 5 22 22 0 120.107 2.232 0.000 0.000 0.181
O2A C4A #25 H4A 6 22 5 0 117.299 -0.537 0.003 -0.001 0.300
H4A C4A #25 O2A 5 22 6 0 117.299 -0.537 0.001 0.000 0.100
O2A C4A #25 H5A 6 22 5 0 117.789 -0.047 0.003 0.000 0.300
H5A C4A #25 O2A 5 22 6 0 117.789 -0.047 0.000 0.000 0.100
H4A C4A #25 H5A 5 22 5 0 114.016 -0.922 0.001 -0.001 0.254
H5A C4A #25 H4A 5 22 5 0 114.016 -0.922 0.000 0.000 0.254
C2B C3B #27 O2B 1 22 6 0 116.799 3.254 0.022 0.053 0.300
O2B C3B #27 C2B 6 22 1 0 116.799 3.254 0.001 0.002 0.300
C2B C3B #27 C4B 1 22 22 0 123.228 4.982 0.022 0.054 0.199
C4B C3B #27 C2B 22 22 1 0 123.228 4.982 0.011 0.005 0.039
C2B C3B #27 H3B 1 22 5 0 112.308 0.520 0.022 0.002 0.067
H3B C3B #27 C2B 5 22 1 0 112.308 0.520 0.001 0.000 0.174
O2B C3B #27 C4B 6 22 22 5 58.334 -2.377 0.001 -0.001 0.300
C4B C3B #27 O2B 22 22 6 5 58.334 -2.377 0.011 -0.019 0.300
O2B C3B #27 H3B 6 22 5 0 118.118 0.282 0.001 0.000 0.300
H3B C3B #27 O2B 5 22 6 0 118.118 0.282 0.001 0.000 0.100
C4B C3B #27 H3B 22 22 5 0 117.866 -0.009 0.011 0.000 0.108
H3B C3B #27 C4B 5 22 22 0 117.866 -0.009 0.001 0.000 0.181
C3B O2B #32 C4B 22 6 22 5 63.478 4.798 0.001 0.003 0.300
C4B O2B #32 C3B 22 6 22 5 63.478 4.798 0.003 0.011 0.300
C3B C4B #33 O2B 22 22 6 5 58.188 -2.523 0.011 -0.020 0.300
O2B C4B #33 C3B 6 22 22 5 58.188 -2.523 0.003 -0.006 0.300
C3B C4B #33 H4B 22 22 5 0 118.320 0.445 0.011 0.001 0.108
H4B C4B #33 C3B 5 22 22 0 118.320 0.445 0.001 0.000 0.181
C3B C4B #33 H5B 22 22 5 0 120.106 2.231 0.011 0.006 0.108
H5B C4B #33 C3B 5 22 22 0 120.106 2.231 0.000 0.000 0.181
O2B C4B #33 H4B 6 22 5 0 117.300 -0.536 0.003 -0.001 0.300
H4B C4B #33 O2B 5 22 6 0 117.300 -0.536 0.001 0.000 0.100
O2B C4B #33 H5B 6 22 5 0 117.789 -0.047 0.003 0.000 0.300
H5B C4B #33 O2B 5 22 6 0 117.789 -0.047 0.000 0.000 0.100
H4B C4B #33 H5B 5 22 5 0 114.017 -0.921 0.001 -0.001 0.254
H5B C4B #33 H4B 5 22 5 0 114.017 -0.921 0.000 0.000 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2272
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C1B #14 3 10 1 3 -0.583 0.000 -0.020
C1 N1 C1B C2 #5 3 10 3 1 0.615 0.000 -0.020
C2 N1 C1B C1 #4 1 10 3 3 -0.581 0.000 -0.020
O1 C1 N1 N1A #13 7 3 10 10 1.138 0.003 0.113
O1 C1 N1A N1 #3 7 3 10 10 -1.143 0.003 0.113
N1 C1 N1A O1 #1 10 3 10 7 1.082 0.003 0.113
C1 N1A C1A C2A #16 3 10 3 1 -0.624 0.000 -0.020
C1 N1A C2A C1A #15 3 10 1 3 0.589 0.000 -0.020
C1A N1A C2A C1 #4 3 10 1 3 -0.591 0.000 -0.020
N1 C1B O1B N1B #18 10 3 7 10 1.142 0.003 0.113
N1 C1B N1B O1B #17 10 3 10 7 -1.081 0.003 0.113
O1B C1B N1B N1 #3 7 3 10 10 1.137 0.003 0.113
N1A C1A N1B O1A #19 10 3 10 7 1.082 0.003 0.113
N1A C1A O1A N1B #18 10 3 7 10 -1.138 0.003 0.113
N1B C1A O1A N1A #13 10 3 7 10 1.142 0.003 0.113
C1B N1B C1A C2B #23 3 10 3 1 0.613 0.000 -0.020
C1B N1B C2B C1A #15 3 10 1 3 -0.581 0.000 -0.020
C1A N1B C2B C1B #14 3 10 1 3 0.579 0.000 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0266
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 N1 #3 C2 7 3 10 1 0 5.051 -0.414 -0.319 6.294 -0.147
O1 C1 #4 N1 #3 C1B 7 3 10 3 0 -175.649 -0.004 0.776 -0.585 -0.145
O1 C1 #4 N1A #13 C1A 7 3 10 3 0 175.646 -0.004 0.776 -0.585 -0.145
O1 C1 #4 N1A #13 C2A 7 3 10 1 0 -5.061 -0.414 -0.319 6.294 -0.147
O2 C3 #6 C2 #5 N1 6 22 1 10 0 21.233 0.170 0.000 0.000 0.236
O2 C3 #6 C2 #5 H1 6 22 1 5 0 -100.419 0.179 0.000 0.000 0.236
O2 C3 #6 C2 #5 H2 6 22 1 5 0 144.484 0.152 0.000 0.000 0.236
O2 C3 #6 C4 #7 H4 6 22 22 5 0 106.199 0.207 0.000 0.000 0.236
O2 C3 #6 C4 #7 H5 6 22 22 5 0 -105.930 0.205 0.000 0.000 0.236
O2 C4 #7 C3 #6 C2 6 22 22 1 0 103.248 0.193 0.000 0.000 0.236
O2 C4 #7 C3 #6 H3 6 22 22 5 0 -107.470 0.212 0.000 0.000 0.236
N1 C1 #4 N1A #13 C1A 10 3 10 3 0 -3.078 0.017 0.000 6.000 0.000
N1 C1 #4 N1A #13 C2A 10 3 10 1 0 176.215 0.026 0.000 6.000 0.000
N1 C2 #5 C3 #6 C4 10 1 22 22 0 -46.917 0.027 0.000 0.000 0.236
N1 C2 #5 C3 #6 H3 10 1 22 5 0 162.303 0.047 0.000 0.000 0.236
N1 C1B #14 N1B #18 C1A 10 3 10 3 0 3.084 0.017 0.000 6.000 0.000
N1 C1B #14 N1B #18 C2B 10 3 10 1 0 -176.219 0.026 0.000 6.000 0.000
C1 N1 #3 C2 #5 C3 3 10 1 22 0 93.182 0.583 0.000 0.000 1.000
C1 N1 #3 C2 #5 H1 3 10 1 5 0 -145.537 0.265 -2.099 1.363 0.021
C1 N1 #3 C2 #5 H2 3 10 1 5 0 -29.189 -1.631 -2.099 1.363 0.021
C1 N1 #3 C1B #14 O1B 3 10 3 7 0 175.641 -0.004 0.776 -0.585 -0.145
C1 N1 #3 C1B #14 N1B 3 10 3 10 0 -3.084 0.017 0.000 6.000 0.000
C1 N1A #13 C1A #15 N1B 3 10 3 10 0 3.079 0.017 0.000 6.000 0.000
C1 N1A #13 C1A #15 O1A 3 10 3 7 0 -175.651 -0.004 0.776 -0.585 -0.145
C1 N1A #13 C2A #16 C3A 3 10 1 22 0 -86.159 0.400 0.000 0.000 1.000
C1 N1A #13 C2A #16 H1A 3 10 1 5 0 35.134 -1.449 -2.099 1.363 0.021
C1 N1A #13 C2A #16 H2A 3 10 1 5 0 151.477 0.193 -2.099 1.363 0.021
C2 N1 #3 C1 #4 N1A 1 10 3 10 0 -176.220 0.026 0.000 6.000 0.000
C2 N1 #3 C1B #14 O1B 1 10 3 7 0 -5.055 -0.414 -0.319 6.294 -0.147
C2 N1 #3 C1B #14 N1B 1 10 3 10 0 176.219 0.026 0.000 6.000 0.000
C2 C3 #6 O2 #2 C4 1 22 6 22 0 -114.194 0.212 0.000 0.000 0.217
C2 C3 #6 C4 #7 H4 1 22 22 5 0 -150.554 0.115 0.000 0.000 0.236
C2 C3 #6 C4 #7 H5 1 22 22 5 0 -2.682 0.235 0.000 0.000 0.236
C3 O2 #2 C4 #7 H4 22 6 22 5 0 -107.950 0.196 0.000 0.000 0.217
C3 O2 #2 C4 #7 H5 22 6 22 5 0 109.899 0.202 0.000 0.000 0.217
C3 C2 #5 N1 #3 C1B 22 1 10 3 0 -86.158 0.400 0.000 0.000 1.000
C4 O2 #2 C3 #6 H3 22 6 22 5 0 107.036 0.193 0.000 0.000 0.217
C4 C3 #6 C2 #5 H1 22 22 1 5 0 -168.569 0.021 0.000 0.000 0.236
C4 C3 #6 C2 #5 H2 22 22 1 5 0 76.334 0.041 0.000 0.000 0.236
H1 C2 #5 N1 #3 C1B 5 1 10 3 0 35.123 -1.449 -2.099 1.363 0.021
H1 C2 #5 C3 #6 H3 5 1 22 5 0 40.651 0.056 0.000 0.000 0.236
H2 C2 #5 N1 #3 C1B 5 1 10 3 0 151.471 0.193 -2.099 1.363 0.021
H2 C2 #5 C3 #6 H3 5 1 22 5 0 -74.447 0.032 0.000 0.000 0.236
H3 C3 #6 C4 #7 H4 5 22 22 5 0 -1.271 0.236 0.000 0.000 0.236
H3 C3 #6 C4 #7 H5 5 22 22 5 0 146.600 0.139 0.000 0.000 0.236
N1A C1 #4 N1 #3 C1B 10 3 10 3 0 3.081 0.017 0.000 6.000 0.000
N1A C1A #15 N1B #18 C1B 10 3 10 3 0 -3.082 0.017 0.000 6.000 0.000
N1A C1A #15 N1B #18 C2B 10 3 10 1 0 176.223 0.026 0.000 6.000 0.000
N1A C2A #16 C3A #20 O2A 10 1 22 6 0 21.240 0.170 0.000 0.000 0.236
N1A C2A #16 C3A #20 C4A 10 1 22 22 0 -46.910 0.027 0.000 0.000 0.236
N1A C2A #16 C3A #20 H3A 10 1 22 5 0 162.309 0.047 0.000 0.000 0.236
C1B N1B #18 C1A #15 O1A 3 10 3 7 0 175.642 -0.004 0.776 -0.585 -0.145
C1B N1B #18 C2B #23 C3B 3 10 1 22 0 93.180 0.583 0.000 0.000 1.000
C1B N1B #18 C2B #23 H1B 3 10 1 5 0 -145.531 0.265 -2.099 1.363 0.021
C1B N1B #18 C2B #23 H2B 3 10 1 5 0 -29.185 -1.631 -2.099 1.363 0.021
C1A N1A #13 C2A #16 C3A 3 10 1 22 0 93.172 0.583 0.000 0.000 1.000
C1A N1A #13 C2A #16 H1A 3 10 1 5 0 -145.535 0.265 -2.099 1.363 0.021
C1A N1A #13 C2A #16 H2A 3 10 1 5 0 -29.192 -1.631 -2.099 1.363 0.021
C1A N1B #18 C1B #14 O1B 3 10 3 7 0 -175.647 -0.004 0.776 -0.585 -0.145
C1A N1B #18 C2B #23 C3B 3 10 1 22 0 -86.162 0.400 0.000 0.000 1.000
C1A N1B #18 C2B #23 H1B 3 10 1 5 0 35.127 -1.449 -2.099 1.363 0.021
C1A N1B #18 C2B #23 H2B 3 10 1 5 0 151.473 0.193 -2.099 1.363 0.021
C2A N1A #13 C1A #15 N1B 1 10 3 10 0 -176.212 0.026 0.000 6.000 0.000
C2A N1A #13 C1A #15 O1A 1 10 3 7 0 5.058 -0.414 -0.319 6.294 -0.147
C2A C3A #20 O2A #24 C4A 1 22 6 22 0 -114.192 0.212 0.000 0.000 0.217
C2A C3A #20 C4A #25 O2A 1 22 22 6 0 103.250 0.193 0.000 0.000 0.236
C2A C3A #20 C4A #25 H4A 1 22 22 5 0 -150.561 0.115 0.000 0.000 0.236
C2A C3A #20 C4A #25 H5A 1 22 22 5 0 -2.683 0.235 0.000 0.000 0.236
O1B C1B #14 N1B #18 C2B 7 3 10 1 0 5.051 -0.414 -0.319 6.294 -0.147
N1B C2B #23 C3B #27 O2B 10 1 22 6 0 21.235 0.170 0.000 0.000 0.236
N1B C2B #23 C3B #27 C4B 10 1 22 22 0 -46.913 0.027 0.000 0.000 0.236
N1B C2B #23 C3B #27 H3B 10 1 22 5 0 162.307 0.047 0.000 0.000 0.236
O1A C1A #15 N1B #18 C2B 7 3 10 1 0 -5.052 -0.414 -0.319 6.294 -0.147
C3A O2A #24 C4A #25 H4A 22 6 22 5 0 -107.945 0.196 0.000 0.000 0.217
C3A O2A #24 C4A #25 H5A 22 6 22 5 0 109.898 0.202 0.000 0.000 0.217
H1A C2A #16 C3A #20 O2A 5 1 22 6 0 -100.423 0.179 0.000 0.000 0.236
H1A C2A #16 C3A #20 C4A 5 1 22 22 0 -168.572 0.021 0.000 0.000 0.236
H1A C2A #16 C3A #20 H3A 5 1 22 5 0 40.647 0.056 0.000 0.000 0.236
H2A C2A #16 C3A #20 O2A 5 1 22 6 0 144.478 0.152 0.000 0.000 0.236
H2A C2A #16 C3A #20 C4A 5 1 22 22 0 76.329 0.041 0.000 0.000 0.236
H2A C2A #16 C3A #20 H3A 5 1 22 5 0 -74.452 0.032 0.000 0.000 0.236
C2B C3B #27 O2B #32 C4B 1 22 6 22 0 -114.189 0.212 0.000 0.000 0.217
C2B C3B #27 C4B #33 O2B 1 22 22 6 0 103.250 0.193 0.000 0.000 0.236
C2B C3B #27 C4B #33 H4B 1 22 22 5 0 -150.559 0.115 0.000 0.000 0.236
C2B C3B #27 C4B #33 H5B 1 22 22 5 0 -2.682 0.235 0.000 0.000 0.236
O2A C3A #20 C4A #25 H4A 6 22 22 5 0 106.189 0.206 0.000 0.000 0.236
O2A C3A #20 C4A #25 H5A 6 22 22 5 0 -105.933 0.205 0.000 0.000 0.236
O2A C4A #25 C3A #20 H3A 6 22 22 5 0 -107.470 0.212 0.000 0.000 0.236
C4A O2A #24 C3A #20 H3A 22 6 22 5 0 107.041 0.193 0.000 0.000 0.217
H3A C3A #20 C4A #25 H4A 5 22 22 5 0 -1.281 0.236 0.000 0.000 0.236
H3A C3A #20 C4A #25 H5A 5 22 22 5 0 146.597 0.139 0.000 0.000 0.236
C3B O2B #32 C4B #33 H4B 22 6 22 5 0 -107.942 0.196 0.000 0.000 0.217
C3B O2B #32 C4B #33 H5B 22 6 22 5 0 109.897 0.202 0.000 0.000 0.217
H1B C2B #23 C3B #27 O2B 5 1 22 6 0 -100.426 0.179 0.000 0.000 0.236
H1B C2B #23 C3B #27 C4B 5 1 22 22 0 -168.574 0.020 0.000 0.000 0.236
H1B C2B #23 C3B #27 H3B 5 1 22 5 0 40.647 0.056 0.000 0.000 0.236
H2B C2B #23 C3B #27 O2B 5 1 22 6 0 144.476 0.152 0.000 0.000 0.236
H2B C2B #23 C3B #27 C4B 5 1 22 22 0 76.328 0.041 0.000 0.000 0.236
H2B C2B #23 C3B #27 H3B 5 1 22 5 0 -74.451 0.032 0.000 0.000 0.236
O2B C3B #27 C4B #33 H4B 6 22 22 5 0 106.191 0.206 0.000 0.000 0.236
O2B C3B #27 C4B #33 H5B 6 22 22 5 0 -105.932 0.205 0.000 0.000 0.236
O2B C4B #33 C3B #27 H3B 6 22 22 5 0 -107.472 0.212 0.000 0.000 0.236
C4B O2B #32 C3B #27 H3B 22 6 22 5 0 107.041 0.193 0.000 0.000 0.217
H3B C3B #27 C4B #33 H4B 5 22 22 5 0 -1.281 0.236 0.000 0.000 0.236
H3B C3B #27 C4B #33 H5B 5 22 22 5 0 146.596 0.139 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 2.0412
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-198.155 30.756 77.190 -46.434 -226.167 -2.743
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076
N1 #3 O2 #2 2.782 1.244 2.214 -0.971 10.937 3.742 0.071
C1 #4 O2 #2 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067
C2 #5 O1 #1 2.730 1.492 2.524 -1.032 -20.177 3.747 0.067
C3 #6 O1 #1 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066
C3 #6 C1 #4 3.309 0.194 0.647 -0.454 -2.405 3.984 0.068
C4 #7 O1 #1 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066
C4 #7 N1 #3 3.098 0.547 1.207 -0.661 1.728 3.938 0.070
C4 #7 C1 #4 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068
H1 #8 O2 #2 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035
H1 #8 C1 #4 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H1 #8 C4 #7 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027
H2 #9 O1 #1 2.368 0.904 1.498 -0.594 0.000 3.280 0.036
H2 #9 O2 #2 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035
H2 #9 C1 #4 2.562 0.897 1.421 -0.524 0.000 3.633 0.027
H2 #9 C4 #7 3.040 0.066 0.240 -0.175 0.000 3.633 0.027
H3 #10 N1 #3 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030
H3 #10 H1 #8 2.371 0.133 0.320 -0.186 0.000 2.970 0.022
H3 #10 H2 #9 2.580 0.015 0.123 -0.108 0.000 2.970 0.022
H4 #11 C2 #5 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028
H4 #11 H3 #10 2.530 0.032 0.154 -0.123 0.965 2.970 0.022
H5 #12 O1 #1 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036
H5 #12 N1 #3 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030
H5 #12 C1 #4 2.828 0.254 0.532 -0.279 7.961 3.633 0.027
H5 #12 C2 #5 2.895 0.152 0.382 -0.231 3.341 3.599 0.028
H5 #12 H2 #9 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H5 #12 H3 #10 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022
N1A #13 C2 #5 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070
N1A #13 C3 #6 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070
N1A #13 C4 #7 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070
N1A #13 H5 #12 3.695 -0.028 0.019 -0.047 -3.725 3.563 0.030
C1B #14 O1 #1 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066
C1B #14 O2 #2 3.116 0.250 0.737 -0.486 -21.421 3.799 0.067
C1B #14 C3 #6 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068
C1B #14 C4 #7 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068
C1B #14 H1 #8 2.562 0.894 1.417 -0.523 0.000 3.633 0.027
C1B #14 H2 #9 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027
C1B #14 H5 #12 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027
C1B #14 N1A #13 2.754 2.494 3.898 -1.404 -25.749 3.938 0.070
C1A #15 O1 #1 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066
C1A #15 N1 #3 2.754 2.495 3.899 -1.404 -25.750 3.938 0.070
C1A #15 C2 #5 4.211 -0.060 0.031 -0.091 21.246 3.961 0.068
C2A #16 O1 #1 2.729 1.496 2.529 -1.033 -20.182 3.747 0.067
C2A #16 N1 #3 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070
C2A #16 C1B #14 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068
O1B #17 O2 #2 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076
O1B #17 C1 #4 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066
O1B #17 C2 #5 2.729 1.495 2.528 -1.033 -20.181 3.747 0.067
O1B #17 C3 #6 3.370 -0.005 0.271 -0.276 2.601 3.776 0.066
O1B #17 C4 #7 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066
O1B #17 H1 #8 2.397 0.784 1.334 -0.551 0.000 3.280 0.036
O1B #17 N1A #13 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070
O1B #17 C1A #15 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066
N1B #18 O1 #1 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070
N1B #18 O2 #2 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071
N1B #18 C1 #4 2.754 2.494 3.898 -1.404 -25.749 3.938 0.070
N1B #18 C2 #5 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070
N1B #18 C3 #6 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070
N1B #18 C2A #16 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070
O1A #19 N1 #3 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070
O1A #19 C1 #4 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066
O1A #19 C1B #14 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066
O1A #19 C2A #16 2.730 1.491 2.523 -1.032 -20.177 3.747 0.067
C3A #20 O1 #1 3.370 -0.005 0.271 -0.276 2.602 3.776 0.066
C3A #20 N1 #3 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070
C3A #20 C1 #4 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068
C3A #20 C1A #15 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068
C3A #20 N1B #18 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070
C3A #20 O1A #19 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066
H1A #21 O1 #1 2.397 0.784 1.334 -0.551 0.000 3.280 0.036
H1A #21 C1 #4 2.563 0.894 1.417 -0.523 0.000 3.633 0.027
H1A #21 C1A #15 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H2A #22 C1 #4 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027
H2A #22 C1A #15 2.562 0.897 1.421 -0.524 0.000 3.633 0.027
H2A #22 O1A #19 2.368 0.904 1.498 -0.594 0.000 3.280 0.036
C2B #23 N1 #3 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070
C2B #23 C1 #4 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068
C2B #23 N1A #13 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070
C2B #23 O1B #17 2.730 1.491 2.523 -1.032 -20.177 3.747 0.067
C2B #23 O1A #19 2.729 1.495 2.529 -1.033 -20.182 3.747 0.067
O2A #24 O1 #1 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076
O2A #24 N1 #3 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071
O2A #24 C1 #4 3.116 0.250 0.736 -0.486 -21.420 3.799 0.067
O2A #24 C4 #7 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067
O2A #24 H5 #12 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035
O2A #24 N1A #13 2.782 1.243 2.213 -0.970 10.937 3.742 0.071
O2A #24 C1A #15 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067
O2A #24 O1A #19 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076
O2A #24 H1A #21 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035
O2A #24 H2A #22 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035
C4A #25 O1 #1 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066
C4A #25 C1 #4 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068
C4A #25 N1A #13 3.098 0.547 1.207 -0.661 1.728 3.938 0.070
C4A #25 C1A #15 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068
C4A #25 N1B #18 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070
C4A #25 O1A #19 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066
C4A #25 H1A #21 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027
C4A #25 H2A #22 3.040 0.066 0.241 -0.175 0.000 3.633 0.027
H3A #26 N1A #13 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030
H3A #26 H1A #21 2.370 0.133 0.320 -0.186 0.000 2.970 0.022
H3A #26 H2A #22 2.579 0.015 0.123 -0.108 0.000 2.970 0.022
C3B #27 N1 #3 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070
C3B #27 N1A #13 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070
C3B #27 C1B #14 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068
C3B #27 C1A #15 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068
C3B #27 O1B #17 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066
C3B #27 O1A #19 3.370 -0.005 0.271 -0.276 2.601 3.776 0.066
H1B #28 C1B #14 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H1B #28 C1A #15 2.563 0.894 1.417 -0.523 0.000 3.633 0.027
H1B #28 O1A #19 2.397 0.783 1.334 -0.551 0.000 3.280 0.036
H2B #29 C1B #14 2.562 0.897 1.421 -0.524 0.000 3.633 0.027
H2B #29 C1A #15 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027
H2B #29 O1B #17 2.368 0.904 1.498 -0.594 0.000 3.280 0.036
H4A #30 C2A #16 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028
H4A #30 H3A #26 2.530 0.032 0.154 -0.123 0.965 2.970 0.022
H5A #31 C1 #4 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027
H5A #31 N1A #13 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030
H5A #31 C1A #15 2.828 0.254 0.532 -0.279 7.961 3.633 0.027
H5A #31 C2A #16 2.895 0.152 0.382 -0.231 3.341 3.599 0.028
H5A #31 N1B #18 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030
H5A #31 O1A #19 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036
H5A #31 H2A #22 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H5A #31 H3A #26 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022
O2B #32 N1A #13 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071
O2B #32 C1B #14 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067
O2B #32 C1A #15 3.116 0.250 0.736 -0.486 -21.420 3.799 0.067
O2B #32 O1B #17 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076
O2B #32 N1B #18 2.782 1.244 2.214 -0.971 10.937 3.742 0.071
O2B #32 O1A #19 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076
O2B #32 C4A #25 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067
O2B #32 H1B #28 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035
O2B #32 H2B #29 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035
O2B #32 H5A #31 2.953 0.001 0.154 -0.153 -3.273 3.325 0.035
C4B #33 O2 #2 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067
C4B #33 N1 #3 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070
C4B #33 C1B #14 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068
C4B #33 C1A #15 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068
C4B #33 O1B #17 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066
C4B #33 N1B #18 3.098 0.547 1.207 -0.661 1.728 3.938 0.070
C4B #33 O1A #19 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066
C4B #33 H1B #28 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027
C4B #33 H2B #29 3.040 0.066 0.240 -0.175 0.000 3.633 0.027
H3B #34 N1B #18 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030
H3B #34 H1B #28 2.370 0.133 0.320 -0.186 0.000 2.970 0.022
H3B #34 H2B #29 2.579 0.015 0.123 -0.108 0.000 2.970 0.022
H4B #35 C2B #23 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028
H4B #35 H3B #34 2.530 0.032 0.154 -0.123 0.965 2.970 0.022
H5B #36 O2 #2 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035
H5B #36 N1 #3 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030
H5B #36 C1B #14 2.828 0.254 0.532 -0.279 7.961 3.633 0.027
H5B #36 C1A #15 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027
H5B #36 O1B #17 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036
H5B #36 N1B #18 2.950 0.091 0.294 -0.203 -4.650 3.563 0.030
H5B #36 C2B #23 2.895 0.152 0.382 -0.231 3.341 3.599 0.028
H5B #36 H2B #29 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H5B #36 H3B #34 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
EXO,EXO-4,5-DICARBOMETHOXYSPIRO(BICYCLO(1.1.1)PENTANE-2,2'- 981051407
New Structure Name/Conformational Index: CIVLAU02
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON O OR S 6
PI PAIR ON O OR S 9
SUBRING 3 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR4R C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R
C5 #5 CR4R O1 #6 OR C6 #7 CR C7 #8 CR
O2 #9 OR C8 #10 COO O3 #11 O=CO O4 #12 OC=O
C9 #13 CR C10 #14 COO O5 #15 O=CO O6 #16 OC=O
C11 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC H13 #30 HC H14 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 20 C2 #2 20 C3 #3 20 C4 #4 20
C5 #5 20 O1 #6 6 C6 #7 1 C7 #8 1
O2 #9 6 C8 #10 3 O3 #11 7 O4 #12 6
C9 #13 1 C10 #14 3 O5 #15 7 O6 #16 6
C11 #17 1 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5
H12 #29 5 H13 #30 5 H14 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 O1 #6 0.000 C6 #7 0.000 C7 #8 0.000
O2 #9 0.000 C8 #10 0.000 O3 #11 0.000 O4 #12 0.000
C9 #13 0.000 C10 #14 0.000 O5 #15 0.000 O6 #16 0.000
C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.000 C2 #2 0.053 C3 #3 0.000 C4 #4 0.053
C5 #5 0.516 O1 #6 -0.538 C6 #7 0.280 C7 #8 0.280
O2 #9 -0.538 C8 #10 0.667 O3 #11 -0.570 O4 #12 -0.430
C9 #13 0.280 C10 #14 0.667 O5 #15 -0.570 O6 #16 -0.430
C11 #17 0.280 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 16.12616
Bond Stretching 4.87520
Angle Bending 42.71854
Out-of-Plane Bending 0.05464
Stretch-Bend -4.32609
Bond Torsion
Rotatable Bonds 0.12530
Ring Bonds 4.26526
Total Torsion 4.39056
Nonbonded
vdW Repulsion 49.18475
vdW Attraction -29.17407
Net vdW 20.01068
Electrostatic -51.59736
RMS gradient = 2.59E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 20 20 0 1.583 1.526 0.057 0.773 3.663
C1 #1 C4 #4 20 20 0 1.583 1.526 0.057 0.760 3.663
C1 #1 C5 #5 20 20 0 1.571 1.526 0.045 0.489 3.663
C1 #1 H1 #18 20 5 0 1.079 1.093 -0.014 0.069 4.852
C2 #2 C3 #3 20 20 0 1.583 1.526 0.057 0.759 3.663
C2 #2 C8 #10 20 3 0 1.541 1.530 0.011 0.026 3.298
C2 #2 H2 #19 20 5 0 1.102 1.093 0.009 0.026 4.852
C3 #3 C4 #4 20 20 0 1.583 1.526 0.057 0.772 3.663
C3 #3 C5 #5 20 20 0 1.571 1.526 0.045 0.488 3.663
C3 #3 H3 #20 20 5 0 1.079 1.093 -0.014 0.069 4.852
C4 #4 C10 #14 20 3 0 1.540 1.530 0.010 0.025 3.298
C4 #4 H4 #21 20 5 0 1.102 1.093 0.009 0.026 4.852
C5 #5 O1 #6 20 6 0 1.445 1.433 0.012 0.060 5.623
C5 #5 O2 #9 20 6 0 1.445 1.433 0.012 0.060 5.623
O1 #6 C6 #7 6 1 0 1.432 1.418 0.014 0.068 5.047
C6 #7 C7 #8 1 1 0 1.516 1.508 0.008 0.021 4.258
C6 #7 H5 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #7 H6 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #8 O2 #9 1 6 0 1.432 1.418 0.014 0.068 5.047
C7 #8 H7 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #8 H8 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #10 O3 #11 3 7 0 1.230 1.222 0.008 0.063 12.950
C8 #10 O4 #12 3 6 0 1.367 1.355 0.012 0.060 5.801
O4 #12 C9 #13 6 1 0 1.428 1.418 0.010 0.033 5.047
C9 #13 H9 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #13 H10 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H11 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #14 O5 #15 3 7 0 1.230 1.222 0.008 0.062 12.950
C10 #14 O6 #16 3 6 0 1.367 1.355 0.012 0.060 5.801
O6 #16 C11 #17 6 1 0 1.428 1.418 0.010 0.032 5.047
C11 #17 H12 #29 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #17 H13 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #17 H14 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 4.8752
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 20 20 20 4 84.130 90.294 -6.164 0.998 1.149
C2 C1 #1 C5 20 20 20 4 86.565 90.294 -3.729 0.359 1.149
C2 C1 #1 H1 20 20 5 0 127.638 113.940 13.698 2.098 0.564
C4 C1 #1 C5 20 20 20 4 86.580 90.294 -3.714 0.356 1.149
C4 C1 #1 H1 20 20 5 0 127.543 113.940 13.603 2.071 0.564
C5 C1 #1 H1 20 20 5 0 129.365 113.940 15.425 2.625 0.564
C1 C2 #2 C3 20 20 20 4 76.169 90.294 -14.125 5.521 1.149
C1 C2 #2 C8 20 20 3 0 121.796 118.273 3.523 0.225 0.849
C1 C2 #2 H2 20 20 5 0 114.340 113.940 0.400 0.002 0.564
C3 C2 #2 C8 20 20 3 0 120.536 118.273 2.263 0.094 0.849
C3 C2 #2 H2 20 20 5 0 114.184 113.940 0.244 0.001 0.564
C8 C2 #2 H2 3 20 5 0 107.413 112.989 -5.576 0.442 0.624
C2 C3 #3 C4 20 20 20 4 84.132 90.294 -6.162 0.998 1.149
C2 C3 #3 C5 20 20 20 4 86.585 90.294 -3.709 0.355 1.149
C2 C3 #3 H3 20 20 5 0 127.539 113.940 13.599 2.070 0.564
C4 C3 #3 C5 20 20 20 4 86.566 90.294 -3.728 0.359 1.149
C4 C3 #3 H3 20 20 5 0 127.635 113.940 13.695 2.097 0.564
C5 C3 #3 H3 20 20 5 0 129.365 113.940 15.425 2.625 0.564
C1 C4 #4 C3 20 20 20 4 76.169 90.294 -14.125 5.521 1.149
C1 C4 #4 C10 20 20 3 0 120.538 118.273 2.265 0.094 0.849
C1 C4 #4 H4 20 20 5 0 114.179 113.940 0.239 0.001 0.564
C3 C4 #4 C10 20 20 3 0 121.800 118.273 3.527 0.226 0.849
C3 C4 #4 H4 20 20 5 0 114.342 113.940 0.402 0.002 0.564
C10 C4 #4 H4 3 20 5 0 107.411 112.989 -5.578 0.442 0.624
C1 C5 #5 C3 20 20 20 4 76.857 90.294 -13.437 4.975 1.149
C1 C5 #5 O1 20 20 6 0 117.593 116.117 1.476 0.052 1.109
C1 C5 #5 O2 20 20 6 0 118.024 116.117 1.907 0.087 1.109
C3 C5 #5 O1 20 20 6 0 118.025 116.117 1.908 0.087 1.109
C3 C5 #5 O2 20 20 6 0 117.596 116.117 1.479 0.053 1.109
O1 C5 #5 O2 6 20 6 0 106.898 114.408 -7.510 1.878 1.443
C5 O1 #6 C6 20 6 1 0 107.432 112.833 -5.401 0.873 1.316
O1 C6 #7 C7 6 1 1 0 103.182 108.133 -4.951 0.552 0.992
O1 C6 #7 H5 6 1 5 0 107.950 108.577 -0.627 0.007 0.781
O1 C6 #7 H6 6 1 5 0 110.900 108.577 2.323 0.091 0.781
C7 C6 #7 H5 1 1 5 0 111.604 110.549 1.055 0.015 0.636
C7 C6 #7 H6 1 1 5 0 113.012 110.549 2.463 0.083 0.636
H5 C6 #7 H6 5 1 5 0 109.920 108.836 1.084 0.013 0.516
C6 C7 #8 O2 1 1 6 0 103.181 108.133 -4.952 0.552 0.992
C6 C7 #8 H7 1 1 5 0 113.012 110.549 2.463 0.083 0.636
C6 C7 #8 H8 1 1 5 0 111.605 110.549 1.056 0.015 0.636
O2 C7 #8 H7 6 1 5 0 110.897 108.577 2.320 0.091 0.781
O2 C7 #8 H8 6 1 5 0 107.953 108.577 -0.624 0.007 0.781
H7 C7 #8 H8 5 1 5 0 109.918 108.836 1.082 0.013 0.516
C5 O2 #9 C7 20 6 1 0 107.433 112.833 -5.400 0.873 1.316
C2 C8 #10 O3 20 3 7 0 124.797 129.492 -4.695 0.356 0.713
C2 C8 #10 O4 20 3 6 0 111.549 113.581 -2.032 0.108 1.182
O3 C8 #10 O4 7 3 6 0 123.624 124.425 -0.801 0.016 1.155
C8 O4 #12 C9 3 6 1 0 114.084 108.055 6.029 0.705 0.923
O4 C9 #13 H9 6 1 5 0 110.593 108.577 2.016 0.069 0.781
O4 C9 #13 H10 6 1 5 0 108.026 108.577 -0.551 0.005 0.781
O4 C9 #13 H11 6 1 5 0 110.454 108.577 1.877 0.060 0.781
H9 C9 #13 H10 5 1 5 0 108.388 108.836 -0.448 0.002 0.516
H9 C9 #13 H11 5 1 5 0 110.853 108.836 2.017 0.045 0.516
H10 C9 #13 H11 5 1 5 0 108.433 108.836 -0.403 0.002 0.516
C4 C10 #14 O5 20 3 7 0 124.799 129.492 -4.693 0.356 0.713
C4 C10 #14 O6 20 3 6 0 111.554 113.581 -2.027 0.108 1.182
O5 C10 #14 O6 7 3 6 0 123.618 124.425 -0.807 0.017 1.155
C10 O6 #16 C11 3 6 1 0 114.087 108.055 6.032 0.705 0.923
O6 C11 #17 H12 6 1 5 0 108.024 108.577 -0.553 0.005 0.781
O6 C11 #17 H13 6 1 5 0 110.460 108.577 1.883 0.060 0.781
O6 C11 #17 H14 6 1 5 0 110.600 108.577 2.023 0.069 0.781
H12 C11 #17 H13 5 1 5 0 108.434 108.836 -0.402 0.002 0.516
H12 C11 #17 H14 5 1 5 0 108.383 108.836 -0.453 0.002 0.516
H13 C11 #17 H14 5 1 5 0 110.845 108.836 2.009 0.045 0.516
TOTAL ANGLE STRAIN ENERGY = 42.7185
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 20 20 20 4 84.130 -6.164 0.057 -0.251 0.283
C4 C1 #1 C2 20 20 20 4 84.130 -6.164 0.057 -0.249 0.283
C2 C1 #1 C5 20 20 20 4 86.565 -3.729 0.057 -0.152 0.283
C5 C1 #1 C2 20 20 20 4 86.565 -3.729 0.045 -0.119 0.283
C2 C1 #1 H1 20 20 5 0 127.638 13.698 0.057 0.156 0.079
H1 C1 #1 C2 5 20 20 0 127.638 13.698 -0.014 -0.048 0.101
C4 C1 #1 C5 20 20 20 4 86.580 -3.714 0.057 -0.150 0.283
C5 C1 #1 C4 20 20 20 4 86.580 -3.714 0.045 -0.119 0.283
C4 C1 #1 H1 20 20 5 0 127.543 13.603 0.057 0.153 0.079
H1 C1 #1 C4 5 20 20 0 127.543 13.603 -0.014 -0.048 0.101
C5 C1 #1 H1 20 20 5 0 129.365 15.425 0.045 0.138 0.079
H1 C1 #1 C5 5 20 20 0 129.365 15.425 -0.014 -0.054 0.101
C1 C2 #2 C3 20 20 20 4 76.169 -14.125 0.057 -0.575 0.283
C3 C2 #2 C1 20 20 20 4 76.169 -14.125 0.057 -0.570 0.283
C1 C2 #2 C8 20 20 3 0 121.796 3.523 0.057 0.152 0.300
C8 C2 #2 C1 3 20 20 0 121.796 3.523 0.011 0.028 0.300
C1 C2 #2 H2 20 20 5 0 114.340 0.400 0.057 0.005 0.079
H2 C2 #2 C1 5 20 20 0 114.340 0.400 0.009 0.001 0.101
C3 C2 #2 C8 20 20 3 0 120.536 2.263 0.057 0.097 0.300
C8 C2 #2 C3 3 20 20 0 120.536 2.263 0.011 0.018 0.300
C3 C2 #2 H2 20 20 5 0 114.184 0.244 0.057 0.003 0.079
H2 C2 #2 C3 5 20 20 0 114.184 0.244 0.009 0.001 0.101
C8 C2 #2 H2 3 20 5 0 107.413 -5.576 0.011 0.007 -0.049
H2 C2 #2 C8 5 20 3 0 107.413 -5.576 0.009 -0.021 0.171
C2 C3 #3 C4 20 20 20 4 84.132 -6.162 0.057 -0.249 0.283
C4 C3 #3 C2 20 20 20 4 84.132 -6.162 0.057 -0.251 0.283
C2 C3 #3 C5 20 20 20 4 86.585 -3.709 0.057 -0.150 0.283
C5 C3 #3 C2 20 20 20 4 86.585 -3.709 0.045 -0.119 0.283
C2 C3 #3 H3 20 20 5 0 127.539 13.599 0.057 0.153 0.079
H3 C3 #3 C2 5 20 20 0 127.539 13.599 -0.014 -0.048 0.101
C4 C3 #3 C5 20 20 20 4 86.566 -3.728 0.057 -0.152 0.283
C5 C3 #3 C4 20 20 20 4 86.566 -3.728 0.045 -0.119 0.283
C4 C3 #3 H3 20 20 5 0 127.635 13.695 0.057 0.156 0.079
H3 C3 #3 C4 5 20 20 0 127.635 13.695 -0.014 -0.048 0.101
C5 C3 #3 H3 20 20 5 0 129.365 15.425 0.045 0.138 0.079
H3 C3 #3 C5 5 20 20 0 129.365 15.425 -0.014 -0.054 0.101
C1 C4 #4 C3 20 20 20 4 76.169 -14.125 0.057 -0.570 0.283
C3 C4 #4 C1 20 20 20 4 76.169 -14.125 0.057 -0.575 0.283
C1 C4 #4 C10 20 20 3 0 120.538 2.265 0.057 0.097 0.300
C10 C4 #4 C1 3 20 20 0 120.538 2.265 0.010 0.018 0.300
C1 C4 #4 H4 20 20 5 0 114.179 0.239 0.057 0.003 0.079
H4 C4 #4 C1 5 20 20 0 114.179 0.239 0.009 0.001 0.101
C3 C4 #4 C10 20 20 3 0 121.800 3.527 0.057 0.152 0.300
C10 C4 #4 C3 3 20 20 0 121.800 3.527 0.010 0.028 0.300
C3 C4 #4 H4 20 20 5 0 114.342 0.402 0.057 0.005 0.079
H4 C4 #4 C3 5 20 20 0 114.342 0.402 0.009 0.001 0.101
C10 C4 #4 H4 3 20 5 0 107.411 -5.578 0.010 0.007 -0.049
H4 C4 #4 C10 5 20 3 0 107.411 -5.578 0.009 -0.021 0.171
C1 C5 #5 C3 20 20 20 4 76.857 -13.437 0.045 -0.430 0.283
C3 C5 #5 C1 20 20 20 4 76.857 -13.437 0.045 -0.430 0.283
C1 C5 #5 O1 20 20 6 0 117.593 1.476 0.045 0.050 0.300
O1 C5 #5 C1 6 20 20 0 117.593 1.476 0.012 0.014 0.300
C1 C5 #5 O2 20 20 6 0 118.024 1.907 0.045 0.065 0.300
O2 C5 #5 C1 6 20 20 0 118.024 1.907 0.012 0.018 0.300
C3 C5 #5 O1 20 20 6 0 118.025 1.908 0.045 0.065 0.300
O1 C5 #5 C3 6 20 20 0 118.025 1.908 0.012 0.018 0.300
C3 C5 #5 O2 20 20 6 0 117.596 1.479 0.045 0.050 0.300
O2 C5 #5 C3 6 20 20 0 117.596 1.479 0.012 0.014 0.300
O1 C5 #5 O2 6 20 6 0 106.898 -7.510 0.012 -0.070 0.300
O2 C5 #5 O1 6 20 6 0 106.898 -7.510 0.012 -0.070 0.300
C5 O1 #6 C6 20 6 1 0 107.432 -5.401 0.012 -0.050 0.300
C6 O1 #6 C5 1 6 20 0 107.432 -5.401 0.014 -0.056 0.300
O1 C6 #7 C7 6 1 1 0 103.182 -4.951 0.014 -0.072 0.417
C7 C6 #7 O1 1 1 6 0 103.182 -4.951 0.008 -0.018 0.173
O1 C6 #7 H5 6 1 5 0 107.950 -0.627 0.014 -0.010 0.436
H5 C6 #7 O1 5 1 6 0 107.950 -0.627 0.002 0.000 0.013
O1 C6 #7 H6 6 1 5 0 110.900 2.323 0.014 0.035 0.436
H6 C6 #7 O1 5 1 6 0 110.900 2.323 -0.001 0.000 0.013
C7 C6 #7 H5 1 1 5 0 111.604 1.055 0.008 0.005 0.227
H5 C6 #7 C7 5 1 1 0 111.604 1.055 0.002 0.000 0.070
C7 C6 #7 H6 1 1 5 0 113.012 2.463 0.008 0.012 0.227
H6 C6 #7 C7 5 1 1 0 113.012 2.463 -0.001 0.000 0.070
H5 C6 #7 H6 5 1 5 0 109.920 1.084 0.002 0.001 0.115
H6 C6 #7 H5 5 1 5 0 109.920 1.084 -0.001 0.000 0.115
C6 C7 #8 O2 1 1 6 0 103.181 -4.952 0.008 -0.018 0.173
O2 C7 #8 C6 6 1 1 0 103.181 -4.952 0.014 -0.072 0.417
C6 C7 #8 H7 1 1 5 0 113.012 2.463 0.008 0.012 0.227
H7 C7 #8 C6 5 1 1 0 113.012 2.463 -0.001 0.000 0.070
C6 C7 #8 H8 1 1 5 0 111.605 1.056 0.008 0.005 0.227
H8 C7 #8 C6 5 1 1 0 111.605 1.056 0.002 0.000 0.070
O2 C7 #8 H7 6 1 5 0 110.897 2.320 0.014 0.035 0.436
H7 C7 #8 O2 5 1 6 0 110.897 2.320 -0.001 0.000 0.013
O2 C7 #8 H8 6 1 5 0 107.953 -0.624 0.014 -0.009 0.436
H8 C7 #8 O2 5 1 6 0 107.953 -0.624 0.002 0.000 0.013
H7 C7 #8 H8 5 1 5 0 109.918 1.082 -0.001 0.000 0.115
H8 C7 #8 H7 5 1 5 0 109.918 1.082 0.002 0.000 0.115
C5 O2 #9 C7 20 6 1 0 107.433 -5.400 0.012 -0.050 0.300
C7 O2 #9 C5 1 6 20 0 107.433 -5.400 0.014 -0.056 0.300
C2 C8 #10 O3 20 3 7 0 124.797 -4.695 0.011 0.022 -0.181
O3 C8 #10 C2 7 3 20 0 124.797 -4.695 0.008 -0.084 0.865
C2 C8 #10 O4 20 3 6 0 111.549 -2.032 0.011 -0.016 0.300
O4 C8 #10 C2 6 3 20 0 111.549 -2.032 0.012 -0.019 0.300
O3 C8 #10 O4 7 3 6 0 123.624 -0.801 0.008 -0.010 0.578
O4 C8 #10 O3 6 3 7 0 123.624 -0.801 0.012 -0.012 0.494
C8 O4 #12 C9 3 6 1 0 114.084 6.029 0.012 0.046 0.252
C9 O4 #12 C8 1 6 3 0 114.084 6.029 0.010 -0.022 -0.153
O4 C9 #13 H9 6 1 5 0 110.593 2.016 0.010 0.021 0.436
H9 C9 #13 O4 5 1 6 0 110.593 2.016 0.002 0.000 0.013
O4 C9 #13 H10 6 1 5 0 108.026 -0.551 0.010 -0.006 0.436
H10 C9 #13 O4 5 1 6 0 108.026 -0.551 0.001 0.000 0.013
O4 C9 #13 H11 6 1 5 0 110.454 1.877 0.010 0.020 0.436
H11 C9 #13 O4 5 1 6 0 110.454 1.877 0.001 0.000 0.013
H9 C9 #13 H10 5 1 5 0 108.388 -0.448 0.002 0.000 0.115
H10 C9 #13 H9 5 1 5 0 108.388 -0.448 0.001 0.000 0.115
H9 C9 #13 H11 5 1 5 0 110.853 2.017 0.002 0.001 0.115
H11 C9 #13 H9 5 1 5 0 110.853 2.017 0.001 0.001 0.115
H10 C9 #13 H11 5 1 5 0 108.433 -0.403 0.001 0.000 0.115
H11 C9 #13 H10 5 1 5 0 108.433 -0.403 0.001 0.000 0.115
C4 C10 #14 O5 20 3 7 0 124.799 -4.693 0.010 0.022 -0.181
O5 C10 #14 C4 7 3 20 0 124.799 -4.693 0.008 -0.084 0.865
C4 C10 #14 O6 20 3 6 0 111.554 -2.027 0.010 -0.016 0.300
O6 C10 #14 C4 6 3 20 0 111.554 -2.027 0.012 -0.019 0.300
O5 C10 #14 O6 7 3 6 0 123.618 -0.807 0.008 -0.010 0.578
O6 C10 #14 O5 6 3 7 0 123.618 -0.807 0.012 -0.012 0.494
C10 O6 #16 C11 3 6 1 0 114.087 6.032 0.012 0.047 0.252
C11 O6 #16 C10 1 6 3 0 114.087 6.032 0.010 -0.022 -0.153
O6 C11 #17 H12 6 1 5 0 108.024 -0.553 0.010 -0.006 0.436
H12 C11 #17 O6 5 1 6 0 108.024 -0.553 0.001 0.000 0.013
O6 C11 #17 H13 6 1 5 0 110.460 1.883 0.010 0.020 0.436
H13 C11 #17 O6 5 1 6 0 110.460 1.883 0.001 0.000 0.013
O6 C11 #17 H14 6 1 5 0 110.600 2.023 0.010 0.021 0.436
H14 C11 #17 O6 5 1 6 0 110.600 2.023 0.002 0.000 0.013
H12 C11 #17 H13 5 1 5 0 108.434 -0.402 0.001 0.000 0.115
H13 C11 #17 H12 5 1 5 0 108.434 -0.402 0.001 0.000 0.115
H12 C11 #17 H14 5 1 5 0 108.383 -0.453 0.001 0.000 0.115
H14 C11 #17 H12 5 1 5 0 108.383 -0.453 0.002 0.000 0.115
H13 C11 #17 H14 5 1 5 0 110.845 2.009 0.001 0.001 0.115
H14 C11 #17 H13 5 1 5 0 110.845 2.009 0.002 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -4.3261
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C8 O3 O4 #12 20 3 7 6 1.792 0.010 0.141
C2 C8 O4 O3 #11 20 3 6 7 -1.582 0.008 0.141
O3 C8 O4 C2 #2 7 3 6 20 1.767 0.010 0.141
C4 C10 O5 O6 #16 20 3 7 6 1.793 0.010 0.141
C4 C10 O6 O5 #15 20 3 6 7 -1.583 0.008 0.141
O5 C10 O6 C4 #4 7 3 6 20 1.768 0.010 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0546
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 20 20 20 20 4 -44.981 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 C5 20 20 20 20 4 41.913 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 H3 20 20 20 5 0 -179.021 0.000 -0.057 0.000 0.307
C1 C2 #2 C8 #10 O3 20 20 3 7 0 -141.204 0.000 0.000 0.000 0.000
C1 C2 #2 C8 #10 O4 20 20 3 6 0 40.722 -0.070 0.000 0.000 -0.300
C1 C4 #4 C3 #3 C2 20 20 20 20 4 44.999 0.000 0.000 0.000 0.000
C1 C4 #4 C3 #3 C5 20 20 20 20 4 -41.916 0.000 0.000 0.000 0.000
C1 C4 #4 C3 #3 H3 20 20 20 5 0 178.963 0.000 -0.057 0.000 0.307
C1 C4 #4 C10 #14 O5 20 20 3 7 0 -48.955 0.000 0.000 0.000 0.000
C1 C4 #4 C10 #14 O6 20 20 3 6 0 132.973 -0.267 0.000 0.000 -0.300
C1 C5 #5 C3 #3 C2 20 20 20 20 4 -42.165 0.000 0.000 0.000 0.000
C1 C5 #5 C3 #3 C4 20 20 20 20 4 42.152 0.000 0.000 0.000 0.000
C1 C5 #5 C3 #3 H3 20 20 20 5 0 -179.945 0.000 -0.057 0.000 0.307
C1 C5 #5 O1 #6 C6 20 20 6 1 0 -146.890 0.232 0.000 0.000 0.400
C1 C5 #5 O2 #9 C7 20 20 6 1 0 123.821 0.396 0.000 0.000 0.400
C2 C1 #1 C4 #4 C3 20 20 20 20 4 -44.980 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 C10 20 20 20 3 0 -163.982 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 H4 20 20 20 5 0 65.799 -0.033 -0.057 0.000 0.307
C2 C1 #1 C5 #5 C3 20 20 20 20 4 42.149 0.000 0.000 0.000 0.000
C2 C1 #1 C5 #5 O1 20 20 20 6 0 -72.837 0.022 0.000 0.000 0.200
C2 C1 #1 C5 #5 O2 20 20 20 6 0 156.642 0.066 0.000 0.000 0.200
C2 C3 #3 C4 #4 C10 20 20 20 3 0 162.584 0.000 0.000 0.000 0.000
C2 C3 #3 C4 #4 H4 20 20 20 5 0 -65.586 -0.034 -0.057 0.000 0.307
C2 C3 #3 C5 #5 O1 20 20 20 6 0 72.326 0.020 0.000 0.000 0.200
C2 C3 #3 C5 #5 O2 20 20 20 6 0 -157.150 0.063 0.000 0.000 0.200
C2 C8 #10 O4 #12 C9 20 3 6 1 0 -178.421 0.004 0.000 5.500 0.000
C3 C2 #2 C1 #1 C4 20 20 20 20 4 44.998 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 C5 20 20 20 20 4 -41.912 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 H1 20 20 20 5 0 178.966 0.000 -0.057 0.000 0.307
C3 C2 #2 C8 #10 O3 20 20 3 7 0 -48.961 0.000 0.000 0.000 0.000
C3 C2 #2 C8 #10 O4 20 20 3 6 0 132.965 -0.267 0.000 0.000 -0.300
C3 C4 #4 C1 #1 C5 20 20 20 20 4 41.913 0.000 0.000 0.000 0.000
C3 C4 #4 C1 #1 H1 20 20 20 5 0 -179.024 0.000 -0.057 0.000 0.307
C3 C4 #4 C10 #14 O5 20 20 3 7 0 -141.202 0.000 0.000 0.000 0.000
C3 C4 #4 C10 #14 O6 20 20 3 6 0 40.726 -0.070 0.000 0.000 -0.300
C3 C5 #5 C1 #1 C4 20 20 20 20 4 -42.166 0.000 0.000 0.000 0.000
C3 C5 #5 C1 #1 H1 20 20 20 5 0 -179.945 0.000 -0.057 0.000 0.307
C3 C5 #5 O1 #6 C6 20 20 6 1 0 123.824 0.396 0.000 0.000 0.400
C3 C5 #5 O2 #9 C7 20 20 6 1 0 -146.892 0.232 0.000 0.000 0.400
C4 C1 #1 C2 #2 C8 20 20 20 3 0 162.580 0.000 0.000 0.000 0.000
C4 C1 #1 C2 #2 H2 20 20 20 5 0 -65.593 -0.034 -0.057 0.000 0.307
C4 C1 #1 C5 #5 O1 20 20 20 6 0 -157.152 0.063 0.000 0.000 0.200
C4 C1 #1 C5 #5 O2 20 20 20 6 0 72.327 0.020 0.000 0.000 0.200
C4 C3 #3 C2 #2 C8 20 20 20 3 0 -163.979 0.000 0.000 0.000 0.000
C4 C3 #3 C2 #2 H2 20 20 20 5 0 65.796 -0.033 -0.057 0.000 0.307
C4 C3 #3 C5 #5 O1 20 20 20 6 0 156.643 0.066 0.000 0.000 0.200
C4 C3 #3 C5 #5 O2 20 20 20 6 0 -72.833 0.022 0.000 0.000 0.200
C4 C10 #14 O6 #16 C11 20 3 6 1 0 -178.419 0.004 0.000 5.500 0.000
C5 C1 #1 C2 #2 C8 20 20 20 3 0 75.670 0.000 0.000 0.000 0.000
C5 C1 #1 C2 #2 H2 20 20 20 5 0 -152.503 0.130 -0.057 0.000 0.307
C5 C1 #1 C4 #4 C10 20 20 20 3 0 -77.089 0.000 0.000 0.000 0.000
C5 C1 #1 C4 #4 H4 20 20 20 5 0 152.692 0.129 -0.057 0.000 0.307
C5 C3 #3 C2 #2 C8 20 20 20 3 0 -77.085 0.000 0.000 0.000 0.000
C5 C3 #3 C2 #2 H2 20 20 20 5 0 152.690 0.129 -0.057 0.000 0.307
C5 C3 #3 C4 #4 C10 20 20 20 3 0 75.669 0.000 0.000 0.000 0.000
C5 C3 #3 C4 #4 H4 20 20 20 5 0 -152.501 0.130 -0.057 0.000 0.307
C5 O1 #6 C6 #7 C7 20 6 1 1 5 28.189 0.174 0.000 -0.200 0.400
C5 O1 #6 C6 #7 H5 20 6 1 5 0 -90.064 0.100 0.000 0.000 0.200
C5 O1 #6 C6 #7 H6 20 6 1 5 0 149.468 0.103 0.000 0.000 0.200
C5 O2 #9 C7 #8 C6 20 6 1 1 5 28.188 0.174 0.000 -0.200 0.400
C5 O2 #9 C7 #8 H7 20 6 1 5 0 149.466 0.103 0.000 0.000 0.200
C5 O2 #9 C7 #8 H8 20 6 1 5 0 -90.068 0.100 0.000 0.000 0.200
O1 C5 #5 C1 #1 H1 6 20 20 5 0 65.070 -0.001 0.000 0.000 -0.080
O1 C5 #5 C3 #3 H3 6 20 20 5 0 -65.454 -0.002 0.000 0.000 -0.080
O1 C5 #5 O2 #9 C7 6 20 6 1 5 -11.421 0.198 0.000 0.000 0.217
O1 C6 #7 C7 #8 O2 6 1 1 6 5 -34.577 0.574 0.313 -1.035 1.631
O1 C6 #7 C7 #8 H7 6 1 1 5 0 -154.410 0.275 -0.654 1.072 0.279
O1 C6 #7 C7 #8 H8 6 1 1 5 0 81.098 0.746 -0.654 1.072 0.279
C6 O1 #6 C5 #5 O2 1 6 20 6 5 -11.423 0.198 0.000 0.000 0.217
O2 C5 #5 C1 #1 H1 6 20 20 5 0 -65.451 -0.002 0.000 0.000 -0.080
O2 C5 #5 C3 #3 H3 6 20 20 5 0 65.071 -0.001 0.000 0.000 -0.080
O2 C7 #8 C6 #7 H5 6 1 1 5 0 81.093 0.745 -0.654 1.072 0.279
O2 C7 #8 C6 #7 H6 6 1 1 5 0 -154.414 0.275 -0.654 1.072 0.279
C8 C2 #2 C1 #1 H1 3 20 20 5 0 -63.452 0.001 0.000 0.000 0.083
C8 C2 #2 C3 #3 H3 3 20 20 5 0 61.981 0.000 0.000 0.000 0.083
C8 O4 #12 C9 #13 H9 3 6 1 5 0 59.547 0.431 0.572 0.000 -0.304
C8 O4 #12 C9 #13 H10 3 6 1 5 0 178.014 -0.001 0.572 0.000 -0.304
C8 O4 #12 C9 #13 H11 3 6 1 5 0 -63.545 0.411 0.572 0.000 -0.304
O3 C8 #10 C2 #2 H2 7 3 20 5 0 84.156 -0.046 0.000 0.000 -0.131
O3 C8 #10 O4 #12 C9 7 3 6 1 0 3.478 -0.219 0.682 7.184 -0.935
O4 C8 #10 C2 #2 H2 6 3 20 5 0 -93.917 -0.181 0.000 0.000 -0.300
C10 C4 #4 C1 #1 H1 3 20 20 5 0 61.973 0.000 0.000 0.000 0.083
C10 C4 #4 C3 #3 H3 3 20 20 5 0 -63.452 0.001 0.000 0.000 0.083
C10 O6 #16 C11 #17 H12 3 6 1 5 0 178.008 -0.001 0.572 0.000 -0.304
C10 O6 #16 C11 #17 H13 3 6 1 5 0 -63.547 0.411 0.572 0.000 -0.304
C10 O6 #16 C11 #17 H14 3 6 1 5 0 59.544 0.431 0.572 0.000 -0.304
O5 C10 #14 C4 #4 H4 7 3 20 5 0 84.155 -0.046 0.000 0.000 -0.131
O5 C10 #14 O6 #16 C11 7 3 6 1 0 3.482 -0.219 0.682 7.184 -0.935
O6 C10 #14 C4 #4 H4 6 3 20 5 0 -93.918 -0.181 0.000 0.000 -0.300
H1 C1 #1 C2 #2 H2 5 20 20 5 0 68.375 0.020 0.000 0.000 0.424
H1 C1 #1 C4 #4 H4 5 20 20 5 0 -68.245 0.019 0.000 0.000 0.424
H2 C2 #2 C3 #3 H3 5 20 20 5 0 -68.244 0.019 0.000 0.000 0.424
H3 C3 #3 C4 #4 H4 5 20 20 5 0 68.378 0.020 0.000 0.000 0.424
H5 C6 #7 C7 #8 H7 5 1 1 5 0 -38.741 -0.202 0.284 -1.386 0.314
H5 C6 #7 C7 #8 H8 5 1 1 5 0 -163.233 -0.053 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H7 5 1 1 5 0 85.753 -1.104 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H8 5 1 1 5 0 -38.739 -0.202 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.3906
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-31.461 20.011 49.185 -29.174 -51.597 0.125
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #6 C2 #2 2.747 1.522 2.576 -1.053 -2.538 3.771 0.068
O1 #6 C4 #4 3.532 -0.053 0.155 -0.208 -1.982 3.771 0.068
C6 #7 C1 #1 3.710 -0.056 0.144 -0.200 0.000 3.938 0.068
C6 #7 C2 #2 4.100 -0.064 0.040 -0.104 1.187 3.938 0.068
C6 #7 C3 #3 3.567 -0.025 0.233 -0.258 0.000 3.938 0.068
C6 #7 C4 #4 4.452 -0.047 0.014 -0.061 1.095 3.938 0.068
C7 #8 C1 #1 3.567 -0.025 0.233 -0.258 0.000 3.938 0.068
C7 #8 C2 #2 4.452 -0.047 0.014 -0.061 1.094 3.938 0.068
C7 #8 C3 #3 3.710 -0.056 0.144 -0.200 0.000 3.938 0.068
C7 #8 C4 #4 4.100 -0.064 0.040 -0.104 1.187 3.938 0.068
O2 #9 C2 #2 3.532 -0.053 0.155 -0.208 -1.982 3.771 0.068
O2 #9 C4 #4 2.747 1.523 2.576 -1.053 -2.538 3.771 0.068
C8 #10 C4 #4 3.621 -0.035 0.208 -0.243 2.398 3.961 0.068
C8 #10 C5 #5 2.907 1.390 2.393 -1.003 28.976 3.961 0.068
C8 #10 O1 #6 2.668 2.288 3.603 -1.314 -43.827 3.799 0.067
C8 #10 C6 #7 4.060 -0.066 0.049 -0.115 15.089 3.961 0.068
C8 #10 O2 #9 4.345 -0.044 0.012 -0.056 -27.109 3.799 0.067
O3 #11 C1 #1 3.797 -0.066 0.056 -0.122 0.000 3.747 0.067
O3 #11 C3 #3 3.218 0.074 0.432 -0.358 0.000 3.747 0.067
O3 #11 C5 #5 3.627 -0.064 0.100 -0.164 -26.549 3.747 0.067
O3 #11 O1 #6 3.172 -0.019 0.285 -0.304 31.599 3.526 0.076
O4 #12 C1 #1 3.018 0.400 0.976 -0.576 0.000 3.771 0.068
O4 #12 C3 #3 3.734 -0.068 0.077 -0.145 0.000 3.771 0.068
O4 #12 C4 #4 4.306 -0.045 0.012 -0.057 -1.737 3.771 0.068
O4 #12 C5 #5 3.466 -0.040 0.196 -0.236 -20.949 3.771 0.068
O4 #12 O1 #6 3.027 0.116 0.552 -0.436 24.960 3.558 0.076
O4 #12 C6 #7 4.363 -0.042 0.010 -0.052 -9.060 3.771 0.068
C9 #13 C1 #1 4.396 -0.050 0.016 -0.066 0.000 3.938 0.068
C9 #13 C2 #2 3.717 -0.057 0.141 -0.198 0.981 3.938 0.068
C9 #13 O1 #6 3.793 -0.068 0.063 -0.131 -13.014 3.771 0.068
C9 #13 O3 #11 2.647 2.131 3.388 -1.257 -14.740 3.747 0.067
C10 #14 C2 #2 3.621 -0.035 0.208 -0.243 2.398 3.961 0.068
C10 #14 C5 #5 2.907 1.390 2.393 -1.003 28.976 3.961 0.068
C10 #14 O1 #6 4.345 -0.044 0.012 -0.056 -27.109 3.799 0.067
C10 #14 C7 #8 4.060 -0.066 0.049 -0.115 15.089 3.961 0.068
C10 #14 O2 #9 2.668 2.288 3.603 -1.314 -43.827 3.799 0.067
O5 #15 C1 #1 3.218 0.074 0.432 -0.358 0.000 3.747 0.067
O5 #15 C3 #3 3.797 -0.066 0.056 -0.122 0.000 3.747 0.067
O5 #15 C5 #5 3.627 -0.064 0.100 -0.164 -26.549 3.747 0.067
O5 #15 O2 #9 3.172 -0.019 0.285 -0.304 31.599 3.526 0.076
O6 #16 C1 #1 3.734 -0.068 0.077 -0.145 0.000 3.771 0.068
O6 #16 C2 #2 4.306 -0.045 0.012 -0.057 -1.737 3.771 0.068
O6 #16 C3 #3 3.019 0.399 0.975 -0.576 0.000 3.771 0.068
O6 #16 C5 #5 3.466 -0.040 0.196 -0.235 -20.948 3.771 0.068
O6 #16 C7 #8 4.363 -0.042 0.010 -0.052 -9.060 3.771 0.068
O6 #16 O2 #9 3.027 0.116 0.552 -0.436 24.960 3.558 0.076
C11 #17 C3 #3 4.396 -0.050 0.016 -0.066 0.000 3.938 0.068
C11 #17 C4 #4 3.717 -0.057 0.141 -0.198 0.981 3.938 0.068
C11 #17 O2 #9 3.793 -0.068 0.063 -0.131 -13.014 3.771 0.068
C11 #17 O5 #15 2.647 2.131 3.389 -1.257 -14.740 3.747 0.067
H1 #18 C3 #3 3.032 0.056 0.228 -0.171 0.000 3.599 0.028
H1 #18 O1 #6 3.161 -0.031 0.067 -0.098 0.000 3.325 0.035
H1 #18 O2 #9 3.170 -0.032 0.064 -0.096 0.000 3.325 0.035
H1 #18 C8 #10 3.282 -0.009 0.098 -0.106 0.000 3.633 0.027
H1 #18 O4 #12 3.117 -0.028 0.079 -0.107 0.000 3.325 0.035
H1 #18 C10 #14 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027
H1 #18 O5 #15 3.372 -0.035 0.025 -0.060 0.000 3.280 0.036
H2 #19 C4 #4 2.387 1.719 2.510 -0.791 0.000 3.599 0.028
H2 #19 C5 #5 3.168 0.007 0.136 -0.129 0.000 3.599 0.028
H2 #19 O3 #11 2.920 -0.001 0.153 -0.154 0.000 3.280 0.036
H2 #19 O4 #12 2.921 0.011 0.175 -0.164 0.000 3.325 0.035
H2 #19 C10 #14 3.912 -0.023 0.011 -0.034 0.000 3.633 0.027
H2 #19 H1 #18 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H3 #20 C1 #1 3.032 0.056 0.228 -0.171 0.000 3.599 0.028
H3 #20 O1 #6 3.170 -0.032 0.064 -0.096 0.000 3.325 0.035
H3 #20 O2 #9 3.161 -0.031 0.067 -0.098 0.000 3.325 0.035
H3 #20 C8 #10 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027
H3 #20 O3 #11 3.372 -0.035 0.025 -0.060 0.000 3.280 0.036
H3 #20 C10 #14 3.282 -0.009 0.098 -0.106 0.000 3.633 0.027
H3 #20 O6 #16 3.118 -0.028 0.079 -0.107 0.000 3.325 0.035
H3 #20 H2 #19 2.890 -0.021 0.031 -0.052 0.000 2.970 0.022
H4 #21 C2 #2 2.387 1.719 2.510 -0.791 0.000 3.599 0.028
H4 #21 C5 #5 3.168 0.007 0.136 -0.129 0.000 3.599 0.028
H4 #21 C8 #10 3.912 -0.023 0.011 -0.034 0.000 3.633 0.027
H4 #21 O5 #15 2.920 -0.001 0.154 -0.154 0.000 3.280 0.036
H4 #21 O6 #16 2.921 0.011 0.175 -0.164 0.000 3.325 0.035
H4 #21 H1 #18 2.890 -0.021 0.031 -0.052 0.000 2.970 0.022
H4 #21 H2 #19 2.114 0.634 1.023 -0.388 0.000 2.970 0.022
H4 #21 H3 #20 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H5 #22 C3 #3 3.665 -0.028 0.022 -0.050 0.000 3.599 0.028
H5 #22 C5 #5 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H5 #22 O2 #9 2.754 0.107 0.347 -0.240 0.000 3.325 0.035
H6 #23 C5 #5 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028
H6 #23 O2 #9 3.261 -0.035 0.045 -0.080 0.000 3.325 0.035
H7 #24 C5 #5 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028
H7 #24 O1 #6 3.261 -0.035 0.045 -0.080 0.000 3.325 0.035
H7 #24 H5 #22 2.441 0.077 0.232 -0.154 0.000 2.970 0.022
H7 #24 H6 #23 2.737 -0.013 0.060 -0.073 0.000 2.970 0.022
H8 #25 C1 #1 3.665 -0.028 0.022 -0.050 0.000 3.599 0.028
H8 #25 C5 #5 2.800 0.261 0.547 -0.286 0.000 3.599 0.028
H8 #25 O1 #6 2.754 0.107 0.347 -0.240 0.000 3.325 0.035
H8 #25 H5 #22 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #25 H6 #23 2.441 0.077 0.232 -0.154 0.000 2.970 0.022
H9 #26 O1 #6 3.440 -0.034 0.023 -0.056 0.000 3.325 0.035
H9 #26 C8 #10 2.633 0.657 1.097 -0.440 0.000 3.633 0.027
H9 #26 O3 #11 2.638 0.195 0.493 -0.297 0.000 3.280 0.036
H10 #27 C8 #10 3.261 -0.005 0.106 -0.111 0.000 3.633 0.027
H11 #28 C8 #10 2.660 0.580 0.992 -0.412 0.000 3.633 0.027
H11 #28 O3 #11 2.649 0.182 0.472 -0.290 0.000 3.280 0.036
H12 #29 C10 #14 3.261 -0.005 0.106 -0.111 0.000 3.633 0.027
H13 #30 C10 #14 2.660 0.579 0.992 -0.412 0.000 3.633 0.027
H13 #30 O5 #15 2.649 0.182 0.472 -0.290 0.000 3.280 0.036
H14 #31 O2 #9 3.440 -0.034 0.023 -0.056 0.000 3.325 0.035
H14 #31 C10 #14 2.633 0.656 1.097 -0.440 0.000 3.633 0.027
H14 #31 O5 #15 2.638 0.195 0.493 -0.297 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
ENDO-7-HYDROXY-2,4-DIOXA-3-OXOBICYCLO(3.3.1)NONANE 981051407
New Structure Name/Conformational Index: CIXWAH
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON O OR S 4
SUBRING 1 has 4 PI electrons
SUBRING 2 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OC=O O3 #3 O=CO O4 #4 OC=O
C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CR
C5 #9 CR C6 #10 CR C7 #11 COOO H1 #12 HOR
H11 #13 HC H12 #14 HC H2 #15 HC H31 #16 HC
H32 #17 HC H4 #18 HC H51 #19 HC H52 #20 HC
H6 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 7 O4 #4 6
C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 1
C5 #9 1 C6 #10 1 C7 #11 3 H1 #12 21
H11 #13 5 H12 #14 5 H2 #15 5 H31 #16 5
H32 #17 5 H4 #18 5 H51 #19 5 H52 #20 5
H6 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000
H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000
H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000
H6 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.680 O2 #2 -0.430 O3 #3 -0.570 O4 #4 -0.430
C1 #5 0.000 C2 #6 0.280 C3 #7 0.000 C4 #8 0.280
C5 #9 0.000 C6 #10 0.280 C7 #11 0.870 H1 #12 0.400
H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000
H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000
H6 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -15.95416
Bond Stretching 1.05340
Angle Bending 13.26721
Out-of-Plane Bending 0.04478
Stretch-Bend 0.19774
Bond Torsion
Rotatable Bonds 0.42608
Ring Bonds 0.32594
Total Torsion 0.75202
Nonbonded
vdW Repulsion 35.42790
vdW Attraction -21.65683
Net vdW 13.77108
Electrostatic -45.04039
RMS gradient = 2.56E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C4 #8 6 1 0 1.423 1.418 0.005 0.009 5.047
O1 #1 H1 #12 6 21 0 0.973 0.972 0.001 0.001 7.794
O2 #2 C6 #10 6 1 0 1.436 1.418 0.018 0.110 5.047
O2 #2 C7 #11 6 3 0 1.366 1.355 0.011 0.046 5.801
O3 #3 C7 #11 7 3 0 1.224 1.222 0.002 0.004 12.950
O4 #4 C2 #6 6 1 0 1.436 1.418 0.018 0.110 5.047
O4 #4 C7 #11 6 3 0 1.364 1.355 0.009 0.030 5.801
C1 #5 C2 #6 1 1 0 1.508 1.508 0.000 0.000 4.258
C1 #5 C6 #10 1 1 0 1.508 1.508 0.000 0.000 4.258
C1 #5 H11 #13 1 5 0 1.097 1.093 0.004 0.005 4.766
C1 #5 H12 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #6 C3 #7 1 1 0 1.535 1.508 0.027 0.209 4.258
C2 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #7 C4 #8 1 1 0 1.531 1.508 0.023 0.157 4.258
C3 #7 H31 #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #7 H32 #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #8 C5 #9 1 1 0 1.531 1.508 0.023 0.152 4.258
C4 #8 H4 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #9 C6 #10 1 1 0 1.534 1.508 0.026 0.192 4.258
C5 #9 H51 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #9 H52 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C6 #10 H6 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.0534
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 O1 #1 H1 1 6 21 0 108.697 106.503 2.194 0.082 0.793
C6 O2 #2 C7 1 6 3 0 123.014 108.055 14.959 4.055 0.923
C2 O4 #4 C7 1 6 3 0 122.935 108.055 14.880 4.015 0.923
C2 C1 #5 C6 1 1 1 0 105.072 109.608 -4.536 0.396 0.851
C2 C1 #5 H11 1 1 5 0 109.714 110.549 -0.835 0.010 0.636
C2 C1 #5 H12 1 1 5 0 111.913 110.549 1.364 0.026 0.636
C6 C1 #5 H11 1 1 5 0 109.690 110.549 -0.859 0.010 0.636
C6 C1 #5 H12 1 1 5 0 111.886 110.549 1.337 0.025 0.636
H11 C1 #5 H12 5 1 5 0 108.521 108.836 -0.315 0.001 0.516
O4 C2 #6 C1 6 1 1 0 109.432 108.133 1.299 0.036 0.992
O4 C2 #6 C3 6 1 1 0 111.057 108.133 2.924 0.182 0.992
O4 C2 #6 H2 6 1 5 0 106.420 108.577 -2.157 0.081 0.781
C1 C2 #6 C3 1 1 1 0 112.006 109.608 2.398 0.105 0.851
C1 C2 #6 H2 1 1 5 0 109.136 110.549 -1.413 0.028 0.636
C3 C2 #6 H2 1 1 5 0 108.613 110.549 -1.936 0.053 0.636
C2 C3 #7 C4 1 1 1 0 113.453 109.608 3.845 0.268 0.851
C2 C3 #7 H31 1 1 5 0 109.038 110.549 -1.511 0.032 0.636
C2 C3 #7 H32 1 1 5 0 108.303 110.549 -2.246 0.071 0.636
C4 C3 #7 H31 1 1 5 0 109.308 110.549 -1.241 0.022 0.636
C4 C3 #7 H32 1 1 5 0 108.632 110.549 -1.917 0.052 0.636
H31 C3 #7 H32 5 1 5 0 107.963 108.836 -0.873 0.009 0.516
O1 C4 #8 C3 6 1 1 0 108.661 108.133 0.528 0.006 0.992
O1 C4 #8 C5 6 1 1 0 110.283 108.133 2.150 0.099 0.992
O1 C4 #8 H4 6 1 5 0 106.305 108.577 -2.272 0.090 0.781
C3 C4 #8 C5 1 1 1 0 112.576 109.608 2.968 0.161 0.851
C3 C4 #8 H4 1 1 5 0 109.185 110.549 -1.364 0.026 0.636
C5 C4 #8 H4 1 1 5 0 109.629 110.549 -0.920 0.012 0.636
C4 C5 #9 C6 1 1 1 0 113.168 109.608 3.560 0.231 0.851
C4 C5 #9 H51 1 1 5 0 109.465 110.549 -1.084 0.017 0.636
C4 C5 #9 H52 1 1 5 0 108.703 110.549 -1.846 0.048 0.636
C6 C5 #9 H51 1 1 5 0 109.058 110.549 -1.491 0.031 0.636
C6 C5 #9 H52 1 1 5 0 108.402 110.549 -2.147 0.065 0.636
H51 C5 #9 H52 5 1 5 0 107.908 108.836 -0.928 0.010 0.516
O2 C6 #10 C1 6 1 1 0 109.898 108.133 1.765 0.067 0.992
O2 C6 #10 C5 6 1 1 0 110.380 108.133 2.247 0.108 0.992
O2 C6 #10 H6 6 1 5 0 106.532 108.577 -2.045 0.073 0.781
C1 C6 #10 C5 1 1 1 0 112.004 109.608 2.396 0.105 0.851
C1 C6 #10 H6 1 1 5 0 109.168 110.549 -1.381 0.027 0.636
C5 C6 #10 H6 1 1 5 0 108.693 110.549 -1.856 0.049 0.636
O2 C7 #11 O3 6 3 7 0 121.367 124.425 -3.058 0.242 1.155
O2 C7 #11 O4 6 3 6 0 116.791 109.094 7.697 2.062 1.678
O3 C7 #11 O4 7 3 6 0 121.789 124.425 -2.636 0.179 1.155
TOTAL ANGLE STRAIN ENERGY = 13.2672
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 O1 #1 H1 1 6 21 0 108.697 2.194 0.005 0.007 0.256
H1 O1 #1 C4 21 6 1 0 108.697 2.194 0.001 0.001 0.143
C6 O2 #2 C7 1 6 3 0 123.014 14.959 0.018 -0.102 -0.153
C7 O2 #2 C6 3 6 1 0 123.014 14.959 0.011 0.100 0.252
C2 O4 #4 C7 1 6 3 0 122.935 14.880 0.018 -0.101 -0.153
C7 O4 #4 C2 3 6 1 0 122.935 14.880 0.009 0.081 0.252
C2 C1 #5 C6 1 1 1 0 105.072 -4.536 0.000 -0.001 0.206
C6 C1 #5 C2 1 1 1 0 105.072 -4.536 0.000 -0.001 0.206
C2 C1 #5 H11 1 1 5 0 109.714 -0.835 0.000 0.000 0.227
H11 C1 #5 C2 5 1 1 0 109.714 -0.835 0.004 -0.001 0.070
C2 C1 #5 H12 1 1 5 0 111.913 1.364 0.000 0.000 0.227
H12 C1 #5 C2 5 1 1 0 111.913 1.364 0.002 0.000 0.070
C6 C1 #5 H11 1 1 5 0 109.690 -0.859 0.000 0.000 0.227
H11 C1 #5 C6 5 1 1 0 109.690 -0.859 0.004 -0.001 0.070
C6 C1 #5 H12 1 1 5 0 111.886 1.337 0.000 0.000 0.227
H12 C1 #5 C6 5 1 1 0 111.886 1.337 0.002 0.000 0.070
H11 C1 #5 H12 5 1 5 0 108.521 -0.315 0.004 0.000 0.115
H12 C1 #5 H11 5 1 5 0 108.521 -0.315 0.002 0.000 0.115
O4 C2 #6 C1 6 1 1 0 109.432 1.299 0.018 0.024 0.417
C1 C2 #6 O4 1 1 6 0 109.432 1.299 0.000 0.000 0.173
O4 C2 #6 C3 6 1 1 0 111.057 2.924 0.018 0.054 0.417
C3 C2 #6 O4 1 1 6 0 111.057 2.924 0.027 0.034 0.173
O4 C2 #6 H2 6 1 5 0 106.420 -2.157 0.018 -0.042 0.436
H2 C2 #6 O4 5 1 6 0 106.420 -2.157 0.003 0.000 0.013
C1 C2 #6 C3 1 1 1 0 112.006 2.398 0.000 0.000 0.206
C3 C2 #6 C1 1 1 1 0 112.006 2.398 0.027 0.033 0.206
C1 C2 #6 H2 1 1 5 0 109.136 -1.413 0.000 0.000 0.227
H2 C2 #6 C1 5 1 1 0 109.136 -1.413 0.003 -0.001 0.070
C3 C2 #6 H2 1 1 5 0 108.613 -1.936 0.027 -0.030 0.227
H2 C2 #6 C3 5 1 1 0 108.613 -1.936 0.003 -0.001 0.070
C2 C3 #7 C4 1 1 1 0 113.453 3.845 0.027 0.053 0.206
C4 C3 #7 C2 1 1 1 0 113.453 3.845 0.023 0.046 0.206
C2 C3 #7 H31 1 1 5 0 109.038 -1.511 0.027 -0.023 0.227
H31 C3 #7 C2 5 1 1 0 109.038 -1.511 0.004 -0.001 0.070
C2 C3 #7 H32 1 1 5 0 108.303 -2.246 0.027 -0.034 0.227
H32 C3 #7 C2 5 1 1 0 108.303 -2.246 0.004 -0.002 0.070
C4 C3 #7 H31 1 1 5 0 109.308 -1.241 0.023 -0.016 0.227
H31 C3 #7 C4 5 1 1 0 109.308 -1.241 0.004 -0.001 0.070
C4 C3 #7 H32 1 1 5 0 108.632 -1.917 0.023 -0.025 0.227
H32 C3 #7 C4 5 1 1 0 108.632 -1.917 0.004 -0.001 0.070
H31 C3 #7 H32 5 1 5 0 107.963 -0.873 0.004 -0.001 0.115
H32 C3 #7 H31 5 1 5 0 107.963 -0.873 0.004 -0.001 0.115
O1 C4 #8 C3 6 1 1 0 108.661 0.528 0.005 0.003 0.417
C3 C4 #8 O1 1 1 6 0 108.661 0.528 0.023 0.005 0.173
O1 C4 #8 C5 6 1 1 0 110.283 2.150 0.005 0.011 0.417
C5 C4 #8 O1 1 1 6 0 110.283 2.150 0.023 0.021 0.173
O1 C4 #8 H4 6 1 5 0 106.305 -2.272 0.005 -0.012 0.436
H4 C4 #8 O1 5 1 6 0 106.305 -2.272 0.003 0.000 0.013
C3 C4 #8 C5 1 1 1 0 112.576 2.968 0.023 0.036 0.206
C5 C4 #8 C3 1 1 1 0 112.576 2.968 0.023 0.035 0.206
C3 C4 #8 H4 1 1 5 0 109.185 -1.364 0.023 -0.018 0.227
H4 C4 #8 C3 5 1 1 0 109.185 -1.364 0.003 -0.001 0.070
C5 C4 #8 H4 1 1 5 0 109.629 -0.920 0.023 -0.012 0.227
H4 C4 #8 C5 5 1 1 0 109.629 -0.920 0.003 0.000 0.070
C4 C5 #9 C6 1 1 1 0 113.168 3.560 0.023 0.042 0.206
C6 C5 #9 C4 1 1 1 0 113.168 3.560 0.026 0.047 0.206
C4 C5 #9 H51 1 1 5 0 109.465 -1.084 0.023 -0.014 0.227
H51 C5 #9 C4 5 1 1 0 109.465 -1.084 0.003 -0.001 0.070
C4 C5 #9 H52 1 1 5 0 108.703 -1.846 0.023 -0.024 0.227
H52 C5 #9 C4 5 1 1 0 108.703 -1.846 0.004 -0.001 0.070
C6 C5 #9 H51 1 1 5 0 109.058 -1.491 0.026 -0.022 0.227
H51 C5 #9 C6 5 1 1 0 109.058 -1.491 0.003 -0.001 0.070
C6 C5 #9 H52 1 1 5 0 108.402 -2.147 0.026 -0.031 0.227
H52 C5 #9 C6 5 1 1 0 108.402 -2.147 0.004 -0.002 0.070
H51 C5 #9 H52 5 1 5 0 107.908 -0.928 0.003 -0.001 0.115
H52 C5 #9 H51 5 1 5 0 107.908 -0.928 0.004 -0.001 0.115
O2 C6 #10 C1 6 1 1 0 109.898 1.765 0.018 0.033 0.417
C1 C6 #10 O2 1 1 6 0 109.898 1.765 0.000 0.000 0.173
O2 C6 #10 C5 6 1 1 0 110.380 2.247 0.018 0.042 0.417
C5 C6 #10 O2 1 1 6 0 110.380 2.247 0.026 0.025 0.173
O2 C6 #10 H6 6 1 5 0 106.532 -2.045 0.018 -0.040 0.436
H6 C6 #10 O2 5 1 6 0 106.532 -2.045 0.003 0.000 0.013
C1 C6 #10 C5 1 1 1 0 112.004 2.396 0.000 0.001 0.206
C5 C6 #10 C1 1 1 1 0 112.004 2.396 0.026 0.032 0.206
C1 C6 #10 H6 1 1 5 0 109.168 -1.381 0.000 0.000 0.227
H6 C6 #10 C1 5 1 1 0 109.168 -1.381 0.003 -0.001 0.070
C5 C6 #10 H6 1 1 5 0 108.693 -1.856 0.026 -0.027 0.227
H6 C6 #10 C5 5 1 1 0 108.693 -1.856 0.003 -0.001 0.070
O2 C7 #11 O3 6 3 7 0 121.367 -3.058 0.011 -0.040 0.494
O3 C7 #11 O2 7 3 6 0 121.367 -3.058 0.002 -0.010 0.578
O2 C7 #11 O4 6 3 6 0 116.791 7.697 0.011 0.061 0.300
O4 C7 #11 O2 6 3 6 0 116.791 7.697 0.009 0.050 0.300
O3 C7 #11 O4 7 3 6 0 121.789 -2.636 0.002 -0.008 0.578
O4 C7 #11 O3 6 3 7 0 121.789 -2.636 0.009 -0.028 0.494
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1977
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 C7 O3 O4 #4 6 3 7 6 2.318 0.015 0.130
O2 C7 O4 O3 #3 6 3 6 7 -2.217 0.014 0.130
O3 C7 O4 O2 #2 7 3 6 6 2.329 0.015 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0448
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C4 #8 C3 #7 C2 6 1 1 1 0 -80.612 1.436 -0.688 1.757 0.477
O1 C4 #8 C3 #7 H31 6 1 1 5 0 41.310 -0.044 -0.654 1.072 0.279
O1 C4 #8 C3 #7 H32 6 1 1 5 0 158.888 0.194 -0.654 1.072 0.279
O1 C4 #8 C5 #9 C6 6 1 1 1 0 79.411 1.403 -0.688 1.757 0.477
O1 C4 #8 C5 #9 H51 6 1 1 5 0 -42.455 -0.025 -0.654 1.072 0.279
O1 C4 #8 C5 #9 H52 6 1 1 5 0 -160.099 0.174 -0.654 1.072 0.279
O2 C6 #10 C1 #5 C2 6 1 1 1 0 58.892 0.767 -0.688 1.757 0.477
O2 C6 #10 C1 #5 H11 6 1 1 5 0 -58.974 0.292 -0.654 1.072 0.279
O2 C6 #10 C1 #5 H12 6 1 1 5 0 -179.461 0.000 -0.654 1.072 0.279
O2 C6 #10 C5 #9 C4 6 1 1 1 0 -67.439 1.040 -0.688 1.757 0.477
O2 C6 #10 C5 #9 H51 6 1 1 5 0 54.655 0.203 -0.654 1.072 0.279
O2 C6 #10 C5 #9 H52 6 1 1 5 0 171.900 0.030 -0.654 1.072 0.279
O2 C7 #11 O4 #4 C2 6 3 6 1 0 -3.171 0.017 0.000 5.500 0.000
O3 C7 #11 O2 #2 C6 7 3 6 1 0 179.281 0.001 0.682 7.184 -0.935
O3 C7 #11 O4 #4 C2 7 3 6 1 0 179.438 0.001 0.682 7.184 -0.935
O4 C2 #6 C1 #5 C6 6 1 1 1 0 -59.902 0.799 -0.688 1.757 0.477
O4 C2 #6 C1 #5 H11 6 1 1 5 0 57.948 0.270 -0.654 1.072 0.279
O4 C2 #6 C1 #5 H12 6 1 1 5 0 178.468 0.001 -0.654 1.072 0.279
O4 C2 #6 C3 #7 C4 6 1 1 1 0 68.067 1.060 -0.688 1.757 0.477
O4 C2 #6 C3 #7 H31 6 1 1 5 0 -54.004 0.189 -0.654 1.072 0.279
O4 C2 #6 C3 #7 H32 6 1 1 5 0 -171.248 0.035 -0.654 1.072 0.279
O4 C7 #11 O2 #2 C6 6 3 6 1 0 1.879 0.006 0.000 5.500 0.000
C1 C2 #6 O4 #4 C7 1 1 6 3 0 34.078 -0.374 -0.547 0.000 0.320
C1 C2 #6 C3 #7 C4 1 1 1 1 0 -54.624 0.541 0.103 0.681 0.332
C1 C2 #6 C3 #7 H31 1 1 1 5 0 -176.696 0.000 0.639 -0.630 0.264
C1 C2 #6 C3 #7 H32 1 1 1 5 0 66.061 -0.071 0.639 -0.630 0.264
C1 C6 #10 O2 #2 C7 1 1 6 3 0 -31.728 -0.361 -0.547 0.000 0.320
C1 C6 #10 C5 #9 C4 1 1 1 1 0 55.362 0.547 0.103 0.681 0.332
C1 C6 #10 C5 #9 H51 1 1 1 5 0 177.456 0.000 0.639 -0.630 0.264
C1 C6 #10 C5 #9 H52 1 1 1 5 0 -65.299 -0.062 0.639 -0.630 0.264
C2 C1 #5 C6 #10 C5 1 1 1 1 0 -64.182 0.630 0.103 0.681 0.332
C2 C1 #5 C6 #10 H6 1 1 1 5 0 175.392 0.001 0.639 -0.630 0.264
C2 C3 #7 C4 #8 C5 1 1 1 1 0 41.845 0.462 0.103 0.681 0.332
C2 C3 #7 C4 #8 H4 1 1 1 5 0 163.841 0.008 0.639 -0.630 0.264
C3 C2 #6 O4 #4 C7 1 1 6 3 0 -90.088 -0.112 -0.547 0.000 0.320
C3 C2 #6 C1 #5 C6 1 1 1 1 0 63.707 0.625 0.103 0.681 0.332
C3 C2 #6 C1 #5 H11 1 1 1 5 0 -178.443 0.000 0.639 -0.630 0.264
C3 C2 #6 C1 #5 H12 1 1 1 5 0 -57.923 0.038 0.639 -0.630 0.264
C3 C4 #8 O1 #1 H1 1 1 6 21 0 -178.409 0.001 0.000 0.270 0.237
C3 C4 #8 C5 #9 C6 1 1 1 1 0 -42.128 0.464 0.103 0.681 0.332
C3 C4 #8 C5 #9 H51 1 1 1 5 0 -163.995 0.008 0.639 -0.630 0.264
C3 C4 #8 C5 #9 H52 1 1 1 5 0 78.362 -0.164 0.639 -0.630 0.264
C4 C3 #7 C2 #6 H2 1 1 1 5 0 -175.234 0.001 0.639 -0.630 0.264
C4 C5 #9 C6 #10 H6 1 1 1 5 0 176.065 0.001 0.639 -0.630 0.264
C5 C4 #8 O1 #1 H1 1 1 6 21 0 57.756 0.194 0.000 0.270 0.237
C5 C4 #8 C3 #7 H31 1 1 1 5 0 163.767 0.008 0.639 -0.630 0.264
C5 C4 #8 C3 #7 H32 1 1 1 5 0 -78.654 -0.165 0.639 -0.630 0.264
C5 C6 #10 O2 #2 C7 1 1 6 3 0 92.295 -0.083 -0.547 0.000 0.320
C5 C6 #10 C1 #5 H11 1 1 1 5 0 177.953 0.000 0.639 -0.630 0.264
C5 C6 #10 C1 #5 H12 1 1 1 5 0 57.466 0.045 0.639 -0.630 0.264
C6 C1 #5 C2 #6 H2 1 1 1 5 0 -175.987 0.001 0.639 -0.630 0.264
C6 C5 #9 C4 #8 H4 1 1 1 5 0 -163.872 0.008 0.639 -0.630 0.264
C7 O2 #2 C6 #10 H6 3 6 1 5 0 -149.871 -0.114 0.572 0.000 -0.304
C7 O4 #4 C2 #6 H2 3 6 1 5 0 151.876 -0.103 0.572 0.000 -0.304
H1 O1 #1 C4 #8 H4 21 6 1 5 0 -61.011 0.231 0.596 -0.276 0.346
H11 C1 #5 C2 #6 H2 5 1 1 5 0 -58.137 -0.782 0.284 -1.386 0.314
H11 C1 #5 C6 #10 H6 5 1 1 5 0 57.526 -0.767 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H2 5 1 1 5 0 62.384 -0.879 0.284 -1.386 0.314
H12 C1 #5 C6 #10 H6 5 1 1 5 0 -62.961 -0.891 0.284 -1.386 0.314
H2 C2 #6 C3 #7 H31 5 1 1 5 0 62.694 -0.886 0.284 -1.386 0.314
H2 C2 #6 C3 #7 H32 5 1 1 5 0 -54.550 -0.689 0.284 -1.386 0.314
H31 C3 #7 C4 #8 H4 5 1 1 5 0 -74.238 -1.062 0.284 -1.386 0.314
H32 C3 #7 C4 #8 H4 5 1 1 5 0 43.341 -0.352 0.284 -1.386 0.314
H4 C4 #8 C5 #9 H51 5 1 1 5 0 74.261 -1.062 0.284 -1.386 0.314
H4 C4 #8 C5 #9 H52 5 1 1 5 0 -43.382 -0.353 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H6 5 1 1 5 0 -61.841 -0.868 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H6 5 1 1 5 0 55.403 -0.712 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 0.7520
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-30.843 13.771 35.428 -21.657 -45.040 0.426
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.977 0.182 0.668 -0.486 32.074 3.558 0.076
O3 #3 O1 #1 3.560 -0.076 0.067 -0.143 35.650 3.526 0.076
O4 #4 O1 #1 2.994 0.159 0.628 -0.469 31.903 3.558 0.076
C1 #5 O1 #1 3.814 -0.067 0.059 -0.126 0.000 3.771 0.068
C1 #5 O3 #3 3.986 -0.059 0.030 -0.089 0.000 3.747 0.067
C2 #6 O1 #1 3.151 0.168 0.605 -0.437 -14.816 3.771 0.068
C2 #6 O2 #2 2.761 1.436 2.457 -1.021 -10.669 3.771 0.068
C2 #6 O3 #3 3.581 -0.061 0.118 -0.179 -10.948 3.747 0.067
C3 #7 O2 #2 3.439 -0.032 0.215 -0.248 0.000 3.771 0.068
C4 #8 O2 #2 3.047 0.337 0.879 -0.542 -9.681 3.771 0.068
C4 #8 O3 #3 4.283 -0.044 0.012 -0.055 -12.231 3.747 0.067
C4 #8 O4 #4 3.072 0.289 0.803 -0.514 -9.604 3.771 0.068
C4 #8 C1 #5 2.999 0.858 1.649 -0.791 0.000 3.938 0.068
C5 #9 O4 #4 3.459 -0.038 0.200 -0.239 0.000 3.771 0.068
C5 #9 C2 #6 2.910 1.278 2.239 -0.961 0.000 3.938 0.068
C6 #10 O1 #1 3.159 0.157 0.586 -0.429 -14.776 3.771 0.068
C6 #10 O3 #3 3.580 -0.061 0.119 -0.179 -10.951 3.747 0.067
C6 #10 O4 #4 2.763 1.422 2.438 -1.016 -10.661 3.771 0.068
C6 #10 C3 #7 2.905 1.304 2.275 -0.971 0.000 3.938 0.068
C7 #11 O1 #1 2.912 0.778 1.531 -0.753 -66.332 3.799 0.067
C7 #11 C1 #5 2.795 2.195 3.483 -1.288 0.000 3.961 0.068
C7 #11 C3 #7 3.288 0.196 0.650 -0.455 0.000 3.961 0.068
C7 #11 C4 #8 3.297 0.184 0.631 -0.447 24.171 3.961 0.068
C7 #11 C5 #9 3.298 0.183 0.629 -0.446 0.000 3.961 0.068
H1 #12 C3 #7 3.252 -0.033 0.036 -0.069 0.000 3.276 0.033
H1 #12 C5 #9 2.575 0.262 0.577 -0.315 0.000 3.276 0.033
H1 #12 C6 #10 3.497 -0.029 0.014 -0.043 10.485 3.276 0.033
H1 #12 C7 #11 3.459 -0.030 0.018 -0.048 32.928 3.299 0.033
H11 #13 O2 #2 2.656 0.216 0.519 -0.304 0.000 3.325 0.035
H11 #13 O4 #4 2.639 0.239 0.555 -0.316 0.000 3.325 0.035
H11 #13 C3 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H11 #13 C5 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H11 #13 C7 #11 2.921 0.150 0.376 -0.226 0.000 3.633 0.027
H12 #14 O2 #2 3.374 -0.035 0.029 -0.064 0.000 3.325 0.035
H12 #14 O4 #4 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035
H12 #14 C3 #7 2.781 0.290 0.588 -0.299 0.000 3.599 0.028
H12 #14 C4 #8 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028
H12 #14 C5 #9 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H12 #14 C7 #11 3.867 -0.024 0.012 -0.036 0.000 3.633 0.027
H2 #15 C4 #8 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028
H2 #15 C6 #10 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H2 #15 C7 #11 3.274 -0.008 0.100 -0.108 0.000 3.633 0.027
H2 #15 H11 #13 2.453 0.070 0.219 -0.150 0.000 2.970 0.022
H2 #15 H12 #14 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H31 #16 O1 #1 2.512 0.498 0.932 -0.434 0.000 3.325 0.035
H31 #16 O4 #4 2.653 0.219 0.525 -0.306 0.000 3.325 0.035
H31 #16 C1 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H31 #16 C5 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H31 #16 C6 #10 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028
H31 #16 C7 #11 3.622 -0.027 0.029 -0.056 0.000 3.633 0.027
H31 #16 H2 #15 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H32 #17 O1 #1 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035
H32 #17 O4 #4 3.373 -0.035 0.029 -0.064 0.000 3.325 0.035
H32 #17 C1 #5 2.799 0.263 0.549 -0.287 0.000 3.599 0.028
H32 #17 C5 #9 2.932 0.120 0.332 -0.212 0.000 3.599 0.028
H32 #17 C6 #10 3.402 -0.024 0.057 -0.081 0.000 3.599 0.028
H32 #17 H12 #14 2.614 0.006 0.105 -0.099 0.000 2.970 0.022
H32 #17 H2 #15 2.424 0.089 0.250 -0.161 0.000 2.970 0.022
H4 #18 C1 #5 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028
H4 #18 C2 #6 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H4 #18 C6 #10 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H4 #18 H1 #12 2.278 0.088 0.246 -0.159 0.000 2.792 0.021
H4 #18 H31 #16 2.577 0.015 0.124 -0.109 0.000 2.970 0.022
H4 #18 H32 #17 2.369 0.135 0.322 -0.187 0.000 2.970 0.022
H51 #19 O1 #1 2.554 0.396 0.786 -0.390 0.000 3.325 0.035
H51 #19 O2 #2 2.644 0.232 0.544 -0.312 0.000 3.325 0.035
H51 #19 C1 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H51 #19 C2 #6 3.857 -0.024 0.011 -0.036 0.000 3.599 0.028
H51 #19 C3 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H51 #19 C7 #11 3.640 -0.027 0.027 -0.054 0.000 3.633 0.027
H51 #19 H1 #12 2.286 0.082 0.237 -0.155 0.000 2.792 0.021
H51 #19 H4 #18 2.585 0.013 0.120 -0.107 0.000 2.970 0.022
H52 #20 O1 #1 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035
H52 #20 O2 #2 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H52 #20 C1 #5 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H52 #20 C2 #6 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028
H52 #20 C3 #7 2.931 0.121 0.334 -0.213 0.000 3.599 0.028
H52 #20 H12 #14 2.603 0.008 0.110 -0.102 0.000 2.970 0.022
H52 #20 H32 #17 2.901 -0.021 0.029 -0.050 0.000 2.970 0.022
H52 #20 H4 #18 2.377 0.127 0.310 -0.183 0.000 2.970 0.022
H6 #21 C2 #6 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H6 #21 C4 #8 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028
H6 #21 C7 #11 3.271 -0.007 0.102 -0.109 0.000 3.633 0.027
H6 #21 H11 #13 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H6 #21 H12 #14 2.516 0.037 0.164 -0.127 0.000 2.970 0.022
H6 #21 H51 #19 2.483 0.052 0.191 -0.138 0.000 2.970 0.022
H6 #21 H52 #20 2.431 0.084 0.242 -0.158 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TETRATHIAFULVALENE BENZO(1,2-C.4,5-C')BIS(1,2,5)THIADIAZOLE 981051407
New Structure Name/Conformational Index: CIYNUT
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 0 PI electrons
PI PAIR ON O OR S 14
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI O1 #2 O=CR N1 #3 N5A N2 #4 N5A
C1 #5 C5B C2 #6 C5B C3 #7 C=OR C3B #8 C=OR
C2B #9 C5B O1B #10 O=CR C1B #11 C5B N1B #12 N5A
N2B #13 N5A S1B #14 STHI
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 O1 #2 7 N1 #3 65 N2 #4 65
C1 #5 64 C2 #6 64 C3 #7 3 C3B #8 3
C2B #9 64 O1B #10 7 C1B #11 64 N1B #12 65
N2B #13 65 S1B #14 44
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C3B #8 0.000
C2B #9 0.000 O1B #10 0.000 C1B #11 0.000 N1B #12 0.000
N2B #13 0.000 S1B #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.441 O1 #2 -0.570 N1 #3 -0.510 N2 #4 -0.510
C1 #5 0.203 C2 #6 0.203 C3 #7 0.742 C3B #8 0.742
C2B #9 0.203 O1B #10 -0.570 C1B #11 0.203 N1B #12 -0.510
N2B #13 -0.510 S1B #14 0.441
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 68.95129
Bond Stretching 2.57407
Angle Bending 2.03406
Out-of-Plane Bending 0.00000
Stretch-Bend -0.98312
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 21.98447
vdW Attraction -13.44573
Net vdW 8.53875
Electrostatic 56.78753
RMS gradient = 2.13E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #3 44 65 0 1.669 1.684 -0.015 0.059 3.374
S1 #1 N2 #4 44 65 0 1.669 1.684 -0.015 0.059 3.374
O1 #2 C3 #7 7 3 0 1.226 1.222 0.004 0.016 12.950
N1 #3 C2 #6 65 64 0 1.340 1.335 0.005 0.018 8.258
N2 #4 C1 #5 65 64 0 1.340 1.335 0.005 0.017 8.258
C1 #5 C2 #6 64 64 0 1.448 1.418 0.030 0.261 4.313
C1 #5 C3 #7 64 3 1 1.466 1.431 0.035 0.429 5.288
C2 #6 C3B #8 64 3 1 1.466 1.431 0.035 0.428 5.288
C3 #7 C2B #9 3 64 1 1.466 1.431 0.035 0.428 5.288
C3B #8 O1B #10 3 7 0 1.226 1.222 0.004 0.016 12.950
C3B #8 C1B #11 3 64 1 1.466 1.431 0.035 0.429 5.288
C2B #9 C1B #11 64 64 0 1.448 1.418 0.030 0.261 4.313
C2B #9 N1B #12 64 65 0 1.340 1.335 0.005 0.018 8.258
C1B #11 N2B #13 64 65 0 1.340 1.335 0.005 0.017 8.258
N1B #12 S1B #14 65 44 0 1.669 1.684 -0.015 0.059 3.374
N2B #13 S1B #14 65 44 0 1.669 1.684 -0.015 0.059 3.374
TOTAL BOND STRAIN ENERGY = 2.5741
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 99.901 101.147 -1.246 0.053 1.530
S1 N1 #3 C2 44 65 64 0 105.666 103.829 1.837 0.104 1.430
S1 N2 #4 C1 44 65 64 0 105.667 103.829 1.838 0.105 1.430
N2 C1 #5 C2 65 64 64 0 114.383 113.570 0.813 0.013 0.916
N2 C1 #5 C3 65 64 3 1 121.728 120.954 0.774 0.013 0.973
C2 C1 #5 C3 64 64 3 1 123.889 128.286 -4.397 0.338 0.774
N1 C2 #6 C1 65 64 64 0 114.384 113.570 0.814 0.013 0.916
N1 C2 #6 C3B 65 64 3 1 121.729 120.954 0.775 0.013 0.973
C1 C2 #6 C3B 64 64 3 1 123.887 128.286 -4.399 0.338 0.774
O1 C3 #7 C1 7 3 64 1 123.887 124.133 -0.246 0.001 1.071
O1 C3 #7 C2B 7 3 64 1 123.889 124.133 -0.244 0.001 1.071
C1 C3 #7 C2B 64 3 64 2 112.224 113.280 -1.056 0.024 0.989
C2 C3B #8 O1B 64 3 7 1 123.889 124.133 -0.244 0.001 1.071
C2 C3B #8 C1B 64 3 64 2 112.224 113.280 -1.056 0.024 0.989
O1B C3B #8 C1B 7 3 64 1 123.887 124.133 -0.246 0.001 1.071
C3 C2B #9 C1B 3 64 64 1 123.887 128.286 -4.399 0.338 0.774
C3 C2B #9 N1B 3 64 65 1 121.729 120.954 0.775 0.013 0.973
C1B C2B #9 N1B 64 64 65 0 114.384 113.570 0.814 0.013 0.916
C3B C1B #11 C2B 3 64 64 1 123.889 128.286 -4.397 0.338 0.774
C3B C1B #11 N2B 3 64 65 1 121.728 120.954 0.774 0.013 0.973
C2B C1B #11 N2B 64 64 65 0 114.383 113.570 0.813 0.013 0.916
C2B N1B #12 S1B 64 65 44 0 105.666 103.829 1.837 0.104 1.430
C1B N2B #13 S1B 64 65 44 0 105.667 103.829 1.838 0.105 1.430
N1B S1B #14 N2B 65 44 65 0 99.901 101.147 -1.246 0.053 1.530
TOTAL ANGLE STRAIN ENERGY = 2.0341
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300
N2 S1 #1 N1 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300
S1 N1 #3 C2 44 65 64 0 105.666 1.837 -0.015 -0.058 0.816
C2 N1 #3 S1 64 65 44 0 105.666 1.837 0.005 0.014 0.543
S1 N2 #4 C1 44 65 64 0 105.667 1.838 -0.015 -0.058 0.816
C1 N2 #4 S1 64 65 44 0 105.667 1.838 0.005 0.014 0.543
N2 C1 #5 C2 65 64 64 0 114.383 0.813 0.005 0.004 0.403
C2 C1 #5 N2 64 64 65 0 114.383 0.813 0.030 0.005 0.079
N2 C1 #5 C3 65 64 3 1 121.728 0.774 0.005 0.003 0.300
C3 C1 #5 N2 3 64 65 1 121.728 0.774 0.035 0.020 0.300
C2 C1 #5 C3 64 64 3 1 123.889 -4.397 0.030 -0.099 0.300
C3 C1 #5 C2 3 64 64 1 123.889 -4.397 0.035 -0.115 0.300
N1 C2 #6 C1 65 64 64 0 114.384 0.814 0.005 0.005 0.403
C1 C2 #6 N1 64 64 65 0 114.384 0.814 0.030 0.005 0.079
N1 C2 #6 C3B 65 64 3 1 121.729 0.775 0.005 0.003 0.300
C3B C2 #6 N1 3 64 65 1 121.729 0.775 0.035 0.020 0.300
C1 C2 #6 C3B 64 64 3 1 123.887 -4.399 0.030 -0.099 0.300
C3B C2 #6 C1 3 64 64 1 123.887 -4.399 0.035 -0.115 0.300
O1 C3 #7 C1 7 3 64 2 123.887 -0.246 0.004 -0.001 0.300
C1 C3 #7 O1 64 3 7 2 123.887 -0.246 0.035 -0.006 0.300
O1 C3 #7 C2B 7 3 64 2 123.889 -0.244 0.004 -0.001 0.300
C2B C3 #7 O1 64 3 7 2 123.889 -0.244 0.035 -0.006 0.300
C1 C3 #7 C2B 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
C2B C3 #7 C1 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
C2 C3B #8 O1B 64 3 7 2 123.889 -0.244 0.035 -0.006 0.300
O1B C3B #8 C2 7 3 64 2 123.889 -0.244 0.004 -0.001 0.300
C2 C3B #8 C1B 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
C1B C3B #8 C2 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
O1B C3B #8 C1B 7 3 64 2 123.887 -0.246 0.004 -0.001 0.300
C1B C3B #8 O1B 64 3 7 2 123.887 -0.246 0.035 -0.006 0.300
C3 C2B #9 C1B 3 64 64 1 123.887 -4.399 0.035 -0.115 0.300
C1B C2B #9 C3 64 64 3 1 123.887 -4.399 0.030 -0.099 0.300
C3 C2B #9 N1B 3 64 65 1 121.729 0.775 0.035 0.020 0.300
N1B C2B #9 C3 65 64 3 1 121.729 0.775 0.005 0.003 0.300
C1B C2B #9 N1B 64 64 65 0 114.384 0.814 0.030 0.005 0.079
N1B C2B #9 C1B 65 64 64 0 114.384 0.814 0.005 0.005 0.403
C3B C1B #11 C2B 3 64 64 1 123.889 -4.397 0.035 -0.115 0.300
C2B C1B #11 C3B 64 64 3 1 123.889 -4.397 0.030 -0.099 0.300
C3B C1B #11 N2B 3 64 65 1 121.728 0.774 0.035 0.020 0.300
N2B C1B #11 C3B 65 64 3 1 121.728 0.774 0.005 0.003 0.300
C2B C1B #11 N2B 64 64 65 0 114.383 0.813 0.030 0.005 0.079
N2B C1B #11 C2B 65 64 64 0 114.383 0.813 0.005 0.004 0.403
C2B N1B #12 S1B 64 65 44 0 105.666 1.837 0.005 0.014 0.543
S1B N1B #12 C2B 44 65 64 0 105.666 1.837 -0.015 -0.058 0.816
C1B N2B #13 S1B 64 65 44 0 105.667 1.838 0.005 0.014 0.543
S1B N2B #13 C1B 44 65 64 0 105.667 1.838 -0.015 -0.058 0.816
N1B S1B #14 N2B 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300
N2B S1B #14 N1B 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9831
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C1 C2 C3 #7 65 64 64 3 0.000 0.000 0.040
N2 C1 C3 C2 #6 65 64 3 64 0.000 0.000 0.040
C2 C1 C3 N2 #4 64 64 3 65 0.000 0.000 0.040
N1 C2 C1 C3B #8 65 64 64 3 0.000 0.000 0.040
N1 C2 C3B C1 #5 65 64 3 64 0.000 0.000 0.040
C1 C2 C3B N1 #3 64 64 3 65 0.000 0.000 0.040
O1 C3 C1 C2B #9 7 3 64 64 0.000 0.000 0.130
O1 C3 C2B C1 #5 7 3 64 64 0.000 0.000 0.130
C1 C3 C2B O1 #2 64 3 64 7 0.000 0.000 0.130
C2 C3B O1B C1B #11 64 3 7 64 0.000 0.000 0.130
C2 C3B C1B O1B #10 64 3 64 7 0.000 0.000 0.130
O1B C3B C1B C2 #6 7 3 64 64 0.000 0.000 0.130
C3 C2B C1B N1B #12 3 64 64 65 0.000 0.000 0.040
C3 C2B N1B C1B #11 3 64 65 64 0.000 0.000 0.040
C1B C2B N1B C3 #7 64 64 65 3 0.000 0.000 0.040
C3B C1B C2B N2B #13 3 64 64 65 0.000 0.000 0.040
C3B C1B N2B C2B #9 3 64 65 64 0.000 0.000 0.040
C2B C1B N2B C3B #8 64 64 65 3 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #3 C2 #6 C1 44 65 64 64 0 0.000 0.000 0.000 7.000 0.000
S1 N1 #3 C2 #6 C3B 44 65 64 3 0 179.998 0.000 0.000 7.000 0.000
S1 N2 #4 C1 #5 C2 44 65 64 64 0 0.003 0.000 0.000 7.000 0.000
S1 N2 #4 C1 #5 C3 44 65 64 3 0 -179.998 0.000 0.000 7.000 0.000
O1 C3 #7 C1 #5 N2 7 3 64 65 1 -0.002 0.000 0.000 2.500 0.000
O1 C3 #7 C1 #5 C2 7 3 64 64 1 179.997 0.000 0.000 2.500 0.000
O1 C3 #7 C2B #9 C1B 7 3 64 64 1 -179.997 0.000 0.000 2.500 0.000
O1 C3 #7 C2B #9 N1B 7 3 64 65 1 0.000 0.000 0.000 2.500 0.000
N1 S1 #1 N2 #4 C1 65 44 65 64 0 -0.003 0.000 0.000 7.000 0.000
N1 C2 #6 C1 #5 N2 65 64 64 65 0 -0.002 0.000 0.000 7.000 0.000
N1 C2 #6 C1 #5 C3 65 64 64 3 0 179.999 0.000 0.000 7.000 0.000
N1 C2 #6 C3B #8 O1B 65 64 3 7 1 0.000 0.000 0.000 2.500 0.000
N1 C2 #6 C3B #8 C1B 65 64 3 64 1 -179.999 0.000 0.000 2.500 0.000
N2 S1 #1 N1 #3 C2 65 44 65 64 0 0.002 0.000 0.000 7.000 0.000
N2 C1 #5 C2 #6 C3B 65 64 64 3 0 -180.000 0.000 0.000 7.000 0.000
N2 C1 #5 C3 #7 C2B 65 64 3 64 1 180.000 0.000 0.000 2.500 0.000
C1 C2 #6 C3B #8 O1B 64 64 3 7 1 179.997 0.000 0.000 2.500 0.000
C1 C2 #6 C3B #8 C1B 64 64 3 64 1 -0.001 0.000 0.000 2.500 0.000
C1 C3 #7 C2B #9 C1B 64 3 64 64 1 0.001 0.000 0.000 2.500 0.000
C1 C3 #7 C2B #9 N1B 64 3 64 65 1 179.999 0.000 0.000 2.500 0.000
C2 C1 #5 C3 #7 C2B 64 64 3 64 1 -0.001 0.000 0.000 2.500 0.000
C2 C3B #8 C1B #11 C2B 64 3 64 64 1 0.001 0.000 0.000 2.500 0.000
C2 C3B #8 C1B #11 N2B 64 3 64 65 1 -180.000 0.000 0.000 2.500 0.000
C3 C1 #5 C2 #6 C3B 3 64 64 3 0 0.002 0.000 0.000 7.000 0.000
C3 C2B #9 C1B #11 C3B 3 64 64 3 0 -0.002 0.000 0.000 7.000 0.000
C3 C2B #9 C1B #11 N2B 3 64 64 65 0 180.000 0.000 0.000 7.000 0.000
C3 C2B #9 N1B #12 S1B 3 64 65 44 0 -179.998 0.000 0.000 7.000 0.000
C3B C1B #11 C2B #9 N1B 3 64 64 65 0 -179.999 0.000 0.000 7.000 0.000
C3B C1B #11 N2B #13 S1B 3 64 65 44 0 179.998 0.000 0.000 7.000 0.000
C2B C1B #11 C3B #8 O1B 64 64 3 7 1 -179.997 0.000 0.000 2.500 0.000
C2B C1B #11 N2B #13 S1B 64 64 65 44 0 -0.003 0.000 0.000 7.000 0.000
C2B N1B #12 S1B #14 N2B 64 65 44 65 0 -0.002 0.000 0.000 7.000 0.000
O1B C3B #8 C1B #11 N2B 7 3 64 65 1 0.002 0.000 0.000 2.500 0.000
C1B C2B #9 N1B #12 S1B 64 64 65 44 0 0.000 0.000 0.000 7.000 0.000
C1B N2B #13 S1B #14 N1B 64 65 44 65 0 0.003 0.000 0.000 7.000 0.000
N1B C2B #9 C1B #11 N2B 65 64 64 65 0 0.002 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
65.326 8.539 21.984 -13.446 56.788 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 S1 #1 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
N2 #4 O1 #2 2.857 0.777 1.547 -0.770 24.881 3.717 0.070
C2 #6 O1 #2 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
C3 #7 S1 #1 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
C3 #7 N1 #3 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070
C3B #8 S1 #1 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
C3B #8 O1 #2 4.309 -0.043 0.012 -0.055 -32.223 3.776 0.066
C3B #8 N2 #4 3.726 -0.060 0.140 -0.200 -24.933 3.938 0.070
C3B #8 C3 #7 3.082 0.685 1.401 -0.715 43.775 3.984 0.068
C2B #9 S1 #1 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
C2B #9 N1 #3 4.167 -0.066 0.048 -0.114 -8.137 4.055 0.068
C2B #9 N2 #4 3.696 -0.032 0.217 -0.249 -6.870 4.055 0.068
C2B #9 C2 #6 2.832 3.481 5.185 -1.704 3.555 4.193 0.068
O1B #10 S1 #1 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
O1B #10 N1 #3 2.857 0.777 1.547 -0.769 24.881 3.717 0.070
O1B #10 C1 #5 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
O1B #10 C3 #7 4.309 -0.043 0.012 -0.055 -32.223 3.776 0.066
O1B #10 C2B #9 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
C1B #11 S1 #1 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
C1B #11 O1 #2 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
C1B #11 N1 #3 3.696 -0.032 0.217 -0.248 -6.870 4.055 0.068
C1B #11 N2 #4 4.166 -0.066 0.048 -0.114 -8.138 4.055 0.068
C1B #11 C1 #5 2.832 3.482 5.186 -1.704 3.555 4.193 0.068
N1B #12 O1 #2 2.857 0.777 1.547 -0.769 24.881 3.717 0.070
N1B #12 C1 #5 3.696 -0.032 0.217 -0.248 -6.870 4.055 0.068
N1B #12 C2 #6 4.167 -0.066 0.048 -0.114 -8.137 4.055 0.068
N1B #12 C3B #8 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070
N2B #13 C1 #5 4.166 -0.066 0.048 -0.114 -8.138 4.055 0.068
N2B #13 C2 #6 3.696 -0.032 0.217 -0.249 -6.870 4.055 0.068
N2B #13 C3 #7 3.726 -0.060 0.140 -0.200 -24.933 3.938 0.070
N2B #13 O1B #10 2.857 0.777 1.547 -0.770 24.881 3.717 0.070
S1B #14 O1 #2 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
S1B #14 C1 #5 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
S1B #14 C2 #6 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
S1B #14 C3 #7 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
S1B #14 C3B #8 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
S1B #14 O1B #10 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,7-DIMETHYL-1-OXO-1,2-THIAZINO(2,3-C)-1',3'-PERHYDRO-OXAZI 981051407
New Structure Name/Conformational Index: CIZFIA
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 5
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O O8 #2 OC=O O12 #3 O=S O13 #4 O=CN
N6 #5 NC=O C2 #6 CR C3 #7 C=C C4 #8 C=C
C5 #9 CR C7 #10 C=ON C9 #11 CR C10 #12 CR
C11 #13 CR C14 #14 CR H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H9 #19 HC H101 #20 HC
H102 #21 HC H111 #22 HC H112 #23 HC H113 #24 HC
H141 #25 HC H142 #26 HC H143 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 O8 #2 6 O12 #3 7 O13 #4 7
N6 #5 10 C2 #6 1 C3 #7 2 C4 #8 2
C5 #9 1 C7 #10 3 C9 #11 1 C10 #12 1
C11 #13 1 C14 #14 1 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H9 #19 5 H101 #20 5
H102 #21 5 H111 #22 5 H112 #23 5 H113 #24 5
H141 #25 5 H142 #26 5 H143 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O8 #2 0.000 O12 #3 0.000 O13 #4 0.000
N6 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C7 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000
H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H141 #25 0.000 H142 #26 0.000 H143 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.360 O8 #2 -0.430 O12 #3 -0.500 O13 #4 -0.570
N6 #5 -0.413 C2 #6 0.332 C3 #7 -0.288 C4 #8 -0.288
C5 #9 0.438 C7 #10 0.780 C9 #11 0.280 C10 #12 0.000
C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.150
H4 #17 0.150 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000
H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H141 #25 0.000 H142 #26 0.000 H143 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -18.99670
Bond Stretching 1.83546
Angle Bending 7.79904
Out-of-Plane Bending -0.14460
Stretch-Bend -0.12799
Bond Torsion
Rotatable Bonds -2.85773
Ring Bonds 9.36180
Total Torsion 6.50407
Nonbonded
vdW Repulsion 49.00565
vdW Attraction -28.74973
Net vdW 20.25592
Electrostatic -55.11860
RMS gradient = 2.49E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O12 #3 17 7 0 1.504 1.500 0.004 0.009 8.770
S1 #1 N6 #5 17 10 0 1.688 1.661 0.027 0.200 3.930
S1 #1 C2 #6 17 1 0 1.851 1.813 0.038 0.278 2.841
O8 #2 C7 #10 6 3 0 1.367 1.355 0.012 0.056 5.801
O8 #2 C9 #11 6 1 0 1.435 1.418 0.017 0.105 5.047
O13 #4 C7 #10 7 3 0 1.229 1.222 0.007 0.045 12.950
N6 #5 C5 #9 10 1 0 1.454 1.436 0.018 0.106 4.664
N6 #5 C7 #10 10 3 0 1.385 1.369 0.016 0.101 5.829
C2 #6 C3 #7 1 2 0 1.510 1.482 0.028 0.241 4.539
C2 #6 C11 #13 1 1 0 1.524 1.508 0.016 0.075 4.258
C2 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #7 C4 #8 2 2 0 1.345 1.333 0.012 0.092 9.505
C3 #7 H3 #16 2 5 0 1.088 1.083 0.005 0.009 5.170
C4 #8 C5 #9 2 1 0 1.516 1.482 0.034 0.348 4.539
C4 #8 H4 #17 2 5 0 1.089 1.083 0.006 0.012 5.170
C5 #9 C10 #12 1 1 0 1.520 1.508 0.012 0.045 4.258
C5 #9 H5 #18 1 5 0 1.098 1.093 0.005 0.008 4.766
C9 #11 C10 #12 1 1 0 1.512 1.508 0.004 0.006 4.258
C9 #11 C14 #14 1 1 0 1.522 1.508 0.014 0.061 4.258
C9 #11 H9 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #12 H101 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C10 #12 H102 #21 1 5 0 1.099 1.093 0.006 0.011 4.766
C11 #13 H111 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #13 H112 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #13 H113 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C14 #14 H141 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #14 H142 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C14 #14 H143 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.8355
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O12 S1 #1 N6 7 17 10 0 109.063 110.549 -1.486 0.075 1.525
O12 S1 #1 C2 7 17 1 0 105.227 107.104 -1.877 0.110 1.408
N6 S1 #1 C2 10 17 1 0 95.222 94.839 0.383 0.005 1.547
C7 O8 #2 C9 3 6 1 0 121.366 108.055 13.311 3.252 0.923
S1 N6 #5 C5 17 10 1 0 119.980 122.388 -2.408 0.131 1.014
S1 N6 #5 C7 17 10 3 0 114.609 116.612 -2.003 0.101 1.132
C5 N6 #5 C7 1 10 3 0 123.945 119.600 4.345 0.329 0.821
S1 C2 #6 C3 17 1 2 0 112.033 109.434 2.599 0.157 1.077
S1 C2 #6 C11 17 1 1 0 110.042 108.578 1.464 0.051 1.089
S1 C2 #6 H2 17 1 5 0 105.008 107.944 -2.936 0.122 0.634
C3 C2 #6 C11 2 1 1 0 111.756 109.445 2.311 0.085 0.736
C3 C2 #6 H2 2 1 5 0 108.624 110.292 -1.668 0.039 0.632
C11 C2 #6 H2 1 1 5 0 109.112 110.549 -1.437 0.029 0.636
C2 C3 #7 C4 1 2 2 0 125.145 122.141 3.004 0.130 0.672
C2 C3 #7 H3 1 2 5 0 115.932 120.108 -4.176 0.175 0.446
C4 C3 #7 H3 2 2 5 0 118.874 121.004 -2.130 0.054 0.535
C3 C4 #8 C5 2 2 1 0 125.730 122.141 3.589 0.185 0.672
C3 C4 #8 H4 2 2 5 0 118.119 121.004 -2.885 0.100 0.535
C5 C4 #8 H4 1 2 5 0 116.149 120.108 -3.959 0.158 0.446
N6 C5 #9 C4 10 1 2 0 110.777 107.963 2.814 0.197 1.160
N6 C5 #9 C10 10 1 1 0 110.914 109.960 0.954 0.021 1.050
N6 C5 #9 H5 10 1 5 0 107.535 107.646 -0.111 0.000 0.740
C4 C5 #9 C10 2 1 1 0 109.378 109.445 -0.067 0.000 0.736
C4 C5 #9 H5 2 1 5 0 108.813 110.292 -1.479 0.031 0.632
C10 C5 #9 H5 1 1 5 0 109.372 110.549 -1.177 0.019 0.636
O8 C7 #10 O13 6 3 7 0 118.707 124.425 -5.718 0.861 1.155
O8 C7 #10 N6 6 3 10 0 117.037 112.187 4.850 0.700 1.405
O13 C7 #10 N6 7 3 10 0 124.206 127.152 -2.946 0.176 0.907
O8 C9 #11 C10 6 1 1 0 109.569 108.133 1.436 0.044 0.992
O8 C9 #11 C14 6 1 1 0 107.623 108.133 -0.510 0.006 0.992
O8 C9 #11 H9 6 1 5 0 107.992 108.577 -0.585 0.006 0.781
C10 C9 #11 C14 1 1 1 0 111.431 109.608 1.823 0.061 0.851
C10 C9 #11 H9 1 1 5 0 111.391 110.549 0.842 0.010 0.636
C14 C9 #11 H9 1 1 5 0 108.700 110.549 -1.849 0.048 0.636
C5 C10 #12 C9 1 1 1 0 106.742 109.608 -2.866 0.156 0.851
C5 C10 #12 H101 1 1 5 0 111.001 110.549 0.452 0.003 0.636
C5 C10 #12 H102 1 1 5 0 110.184 110.549 -0.365 0.002 0.636
C9 C10 #12 H101 1 1 5 0 111.104 110.549 0.555 0.004 0.636
C9 C10 #12 H102 1 1 5 0 109.961 110.549 -0.588 0.005 0.636
H101 C10 #12 H102 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
C2 C11 #13 H111 1 1 5 0 111.946 110.549 1.397 0.027 0.636
C2 C11 #13 H112 1 1 5 0 110.826 110.549 0.277 0.001 0.636
C2 C11 #13 H113 1 1 5 0 110.977 110.549 0.428 0.003 0.636
H111 C11 #13 H112 5 1 5 0 107.693 108.836 -1.143 0.015 0.516
H111 C11 #13 H113 5 1 5 0 107.513 108.836 -1.323 0.020 0.516
H112 C11 #13 H113 5 1 5 0 107.700 108.836 -1.136 0.015 0.516
C9 C14 #14 H141 1 1 5 0 111.330 110.549 0.781 0.008 0.636
C9 C14 #14 H142 1 1 5 0 110.359 110.549 -0.190 0.001 0.636
C9 C14 #14 H143 1 1 5 0 111.047 110.549 0.498 0.003 0.636
H141 C14 #14 H142 5 1 5 0 108.586 108.836 -0.250 0.001 0.516
H141 C14 #14 H143 5 1 5 0 108.760 108.836 -0.076 0.000 0.516
H142 C14 #14 H143 5 1 5 0 106.609 108.836 -2.227 0.057 0.516
TOTAL ANGLE STRAIN ENERGY = 7.7990
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O12 S1 #1 N6 7 17 10 0 109.063 -1.486 0.004 -0.004 0.300
N6 S1 #1 O12 10 17 7 0 109.063 -1.486 0.027 -0.031 0.300
O12 S1 #1 C2 7 17 1 0 105.227 -1.877 0.004 -0.005 0.300
C2 S1 #1 O12 1 17 7 0 105.227 -1.877 0.038 -0.054 0.300
N6 S1 #1 C2 10 17 1 0 95.222 0.383 0.027 0.008 0.300
C2 S1 #1 N6 1 17 10 0 95.222 0.383 0.038 0.011 0.300
C7 O8 #2 C9 3 6 1 0 121.366 13.311 0.012 0.099 0.252
C9 O8 #2 C7 1 6 3 0 121.366 13.311 0.017 -0.089 -0.153
S1 N6 #5 C5 17 10 1 0 119.980 -2.408 0.027 -0.083 0.500
C5 N6 #5 S1 1 10 17 0 119.980 -2.408 0.018 -0.033 0.300
S1 N6 #5 C7 17 10 3 0 114.609 -2.003 0.027 -0.069 0.500
C7 N6 #5 S1 3 10 17 0 114.609 -2.003 0.016 -0.024 0.300
C5 N6 #5 C7 1 10 3 0 123.945 4.345 0.018 -0.004 -0.021
C7 N6 #5 C5 3 10 1 0 123.945 4.345 0.016 0.058 0.340
S1 C2 #6 C3 17 1 2 0 112.033 2.599 0.038 0.125 0.500
C3 C2 #6 S1 2 1 17 0 112.033 2.599 0.028 0.055 0.300
S1 C2 #6 C11 17 1 1 0 110.042 1.464 0.038 0.070 0.500
C11 C2 #6 S1 1 1 17 0 110.042 1.464 0.016 0.018 0.300
S1 C2 #6 H2 17 1 5 0 105.008 -2.936 0.038 -0.099 0.350
H2 C2 #6 S1 5 1 17 0 105.008 -2.936 0.003 -0.001 0.050
C3 C2 #6 C11 2 1 1 0 111.756 2.311 0.028 0.032 0.197
C11 C2 #6 C3 1 1 2 0 111.756 2.311 0.016 0.013 0.136
C3 C2 #6 H2 2 1 5 0 108.624 -1.668 0.028 -0.027 0.234
H2 C2 #6 C3 5 1 2 0 108.624 -1.668 0.003 -0.001 0.088
C11 C2 #6 H2 1 1 5 0 109.112 -1.437 0.016 -0.013 0.227
H2 C2 #6 C11 5 1 1 0 109.112 -1.437 0.003 -0.001 0.070
C2 C3 #7 C4 1 2 2 0 125.145 3.004 0.028 0.043 0.203
C4 C3 #7 C2 2 2 1 0 125.145 3.004 0.012 0.018 0.207
C2 C3 #7 H3 1 2 5 0 115.932 -4.176 0.028 -0.063 0.215
H3 C3 #7 C2 5 2 1 0 115.932 -4.176 0.005 -0.007 0.128
C4 C3 #7 H3 2 2 5 0 118.874 -2.130 0.012 -0.013 0.207
H3 C3 #7 C4 5 2 2 0 118.874 -2.130 0.005 -0.004 0.157
C3 C4 #8 C5 2 2 1 0 125.730 3.589 0.012 0.022 0.207
C5 C4 #8 C3 1 2 2 0 125.730 3.589 0.034 0.062 0.203
C3 C4 #8 H4 2 2 5 0 118.119 -2.885 0.012 -0.018 0.207
H4 C4 #8 C3 5 2 2 0 118.119 -2.885 0.006 -0.007 0.157
C5 C4 #8 H4 1 2 5 0 116.149 -3.959 0.034 -0.072 0.215
H4 C4 #8 C5 5 2 1 0 116.149 -3.959 0.006 -0.007 0.128
N6 C5 #9 C4 10 1 2 0 110.777 2.814 0.018 0.038 0.300
C4 C5 #9 N6 2 1 10 0 110.777 2.814 0.034 0.072 0.300
N6 C5 #9 C10 10 1 1 0 110.914 0.954 0.018 0.015 0.338
C10 C5 #9 N6 1 1 10 0 110.914 0.954 0.012 0.006 0.187
N6 C5 #9 H5 10 1 5 0 107.535 -0.111 0.018 -0.001 0.261
H5 C5 #9 N6 5 1 10 0 107.535 -0.111 0.005 0.000 0.043
C4 C5 #9 C10 2 1 1 0 109.378 -0.067 0.034 -0.001 0.197
C10 C5 #9 C4 1 1 2 0 109.378 -0.067 0.012 0.000 0.136
C4 C5 #9 H5 2 1 5 0 108.813 -1.479 0.034 -0.029 0.234
H5 C5 #9 C4 5 1 2 0 108.813 -1.479 0.005 -0.002 0.088
C10 C5 #9 H5 1 1 5 0 109.372 -1.177 0.012 -0.008 0.227
H5 C5 #9 C10 5 1 1 0 109.372 -1.177 0.005 -0.001 0.070
O8 C7 #10 O13 6 3 7 0 118.707 -5.718 0.012 -0.083 0.494
O13 C7 #10 O8 7 3 6 0 118.707 -5.718 0.007 -0.058 0.578
O8 C7 #10 N6 6 3 10 0 117.037 4.850 0.012 0.043 0.300
N6 C7 #10 O8 10 3 6 0 117.037 4.850 0.016 0.058 0.300
O13 C7 #10 N6 7 3 10 0 124.206 -2.946 0.007 -0.040 0.771
N6 C7 #10 O13 10 3 7 0 124.206 -2.946 0.016 -0.041 0.353
O8 C9 #11 C10 6 1 1 0 109.569 1.436 0.017 0.026 0.417
C10 C9 #11 O8 1 1 6 0 109.569 1.436 0.004 0.003 0.173
O8 C9 #11 C14 6 1 1 0 107.623 -0.510 0.017 -0.009 0.417
C14 C9 #11 O8 1 1 6 0 107.623 -0.510 0.014 -0.003 0.173
O8 C9 #11 H9 6 1 5 0 107.992 -0.585 0.017 -0.011 0.436
H9 C9 #11 O8 5 1 6 0 107.992 -0.585 0.004 0.000 0.013
C10 C9 #11 C14 1 1 1 0 111.431 1.823 0.004 0.004 0.206
C14 C9 #11 C10 1 1 1 0 111.431 1.823 0.014 0.013 0.206
C10 C9 #11 H9 1 1 5 0 111.391 0.842 0.004 0.002 0.227
H9 C9 #11 C10 5 1 1 0 111.391 0.842 0.004 0.001 0.070
C14 C9 #11 H9 1 1 5 0 108.700 -1.849 0.014 -0.015 0.227
H9 C9 #11 C14 5 1 1 0 108.700 -1.849 0.004 -0.001 0.070
C5 C10 #12 C9 1 1 1 0 106.742 -2.866 0.012 -0.018 0.206
C9 C10 #12 C5 1 1 1 0 106.742 -2.866 0.004 -0.006 0.206
C5 C10 #12 H101 1 1 5 0 111.001 0.452 0.012 0.003 0.227
H101 C10 #12 C5 5 1 1 0 111.001 0.452 0.003 0.000 0.070
C5 C10 #12 H102 1 1 5 0 110.184 -0.365 0.012 -0.003 0.227
H102 C10 #12 C5 5 1 1 0 110.184 -0.365 0.006 0.000 0.070
C9 C10 #12 H101 1 1 5 0 111.104 0.555 0.004 0.001 0.227
H101 C10 #12 C9 5 1 1 0 111.104 0.555 0.003 0.000 0.070
C9 C10 #12 H102 1 1 5 0 109.961 -0.588 0.004 -0.001 0.227
H102 C10 #12 C9 5 1 1 0 109.961 -0.588 0.006 -0.001 0.070
H101 C10 #12 H102 5 1 5 0 107.863 -0.973 0.003 -0.001 0.115
H102 C10 #12 H101 5 1 5 0 107.863 -0.973 0.006 -0.002 0.115
C2 C11 #13 H111 1 1 5 0 111.946 1.397 0.016 0.013 0.227
H111 C11 #13 C2 5 1 1 0 111.946 1.397 0.003 0.001 0.070
C2 C11 #13 H112 1 1 5 0 110.826 0.277 0.016 0.003 0.227
H112 C11 #13 C2 5 1 1 0 110.826 0.277 0.003 0.000 0.070
C2 C11 #13 H113 1 1 5 0 110.977 0.428 0.016 0.004 0.227
H113 C11 #13 C2 5 1 1 0 110.977 0.428 0.003 0.000 0.070
H111 C11 #13 H112 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115
H112 C11 #13 H111 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115
H111 C11 #13 H113 5 1 5 0 107.513 -1.323 0.003 -0.001 0.115
H113 C11 #13 H111 5 1 5 0 107.513 -1.323 0.003 -0.001 0.115
H112 C11 #13 H113 5 1 5 0 107.700 -1.136 0.003 -0.001 0.115
H113 C11 #13 H112 5 1 5 0 107.700 -1.136 0.003 -0.001 0.115
C9 C14 #14 H141 1 1 5 0 111.330 0.781 0.014 0.006 0.227
H141 C14 #14 C9 5 1 1 0 111.330 0.781 0.001 0.000 0.070
C9 C14 #14 H142 1 1 5 0 110.359 -0.190 0.014 -0.002 0.227
H142 C14 #14 C9 5 1 1 0 110.359 -0.190 0.002 0.000 0.070
C9 C14 #14 H143 1 1 5 0 111.047 0.498 0.014 0.004 0.227
H143 C14 #14 C9 5 1 1 0 111.047 0.498 0.003 0.000 0.070
H141 C14 #14 H142 5 1 5 0 108.586 -0.250 0.001 0.000 0.115
H142 C14 #14 H141 5 1 5 0 108.586 -0.250 0.002 0.000 0.115
H141 C14 #14 H143 5 1 5 0 108.760 -0.076 0.001 0.000 0.115
H143 C14 #14 H141 5 1 5 0 108.760 -0.076 0.003 0.000 0.115
H142 C14 #14 H143 5 1 5 0 106.609 -2.227 0.002 -0.002 0.115
H143 C14 #14 H142 5 1 5 0 106.609 -2.227 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1280
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O12 S1 N6 C2 #6 7 17 10 1 71.189 0.000 0.000
O12 S1 C2 N6 #5 7 17 1 10 -68.007 0.000 0.000
N6 S1 C2 O12 #3 10 17 1 7 63.949 0.000 0.000
S1 N6 C5 C7 #10 17 10 1 3 -12.050 -0.064 -0.020
S1 N6 C7 C5 #9 17 10 3 1 11.472 -0.058 -0.020
C5 N6 C7 S1 #1 1 10 3 17 -12.590 -0.070 -0.020
C2 C3 C4 H3 #16 1 2 2 5 2.322 0.002 0.013
C2 C3 H3 C4 #8 1 2 5 2 -2.111 0.001 0.013
C4 C3 H3 C2 #6 2 2 5 1 2.168 0.001 0.013
C3 C4 C5 H4 #17 2 2 1 5 0.497 0.000 0.013
C3 C4 H4 C5 #9 2 2 5 1 -0.458 0.000 0.013
C5 C4 H4 C3 #7 1 2 5 2 0.450 0.000 0.013
O8 C7 O13 N6 #5 6 3 7 10 2.181 0.014 0.130
O8 C7 N6 O13 #4 6 3 10 7 -2.147 0.013 0.130
O13 C7 N6 O8 #2 7 3 10 6 2.313 0.015 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1446
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N6 #5 C5 #9 C4 17 10 1 2 0 -49.135 0.024 0.000 0.000 0.300
S1 N6 #5 C5 #9 C10 17 10 1 1 0 -170.796 0.017 0.000 0.000 0.300
S1 N6 #5 C5 #9 H5 17 10 1 5 0 69.655 0.019 0.000 0.000 0.300
S1 N6 #5 C7 #10 O8 17 10 3 6 0 -168.717 0.230 0.000 6.000 0.000
S1 N6 #5 C7 #10 O13 17 10 3 7 0 13.879 0.345 0.000 6.000 0.000
S1 C2 #6 C3 #7 C4 17 1 2 2 0 19.800 -0.490 0.000 0.000 -0.650
S1 C2 #6 C3 #7 H3 17 1 2 5 0 -157.618 0.000 0.000 0.000 0.000
S1 C2 #6 C11 #13 H111 17 1 1 5 0 -63.871 0.003 0.000 0.000 0.300
S1 C2 #6 C11 #13 H112 17 1 1 5 0 175.875 0.003 0.000 0.000 0.300
S1 C2 #6 C11 #13 H113 17 1 1 5 0 56.257 0.003 0.000 0.000 0.300
O8 C7 #10 N6 #5 C5 6 3 10 1 0 -2.589 0.012 0.000 6.000 0.000
O8 C9 #11 C10 #12 C5 6 1 1 1 0 60.917 0.831 -0.688 1.757 0.477
O8 C9 #11 C10 #12 H101 6 1 1 5 0 -177.935 0.002 -0.654 1.072 0.279
O8 C9 #11 C10 #12 H102 6 1 1 5 0 -58.595 0.284 -0.654 1.072 0.279
O8 C9 #11 C14 #14 H141 6 1 1 5 0 -179.082 0.000 -0.654 1.072 0.279
O8 C9 #11 C14 #14 H142 6 1 1 5 0 -58.427 0.280 -0.654 1.072 0.279
O8 C9 #11 C14 #14 H143 6 1 1 5 0 59.573 0.304 -0.654 1.072 0.279
O12 S1 #1 N6 #5 C5 7 17 10 1 0 -44.309 2.314 0.000 4.743 0.000
O12 S1 #1 N6 #5 C7 7 17 10 3 0 122.416 3.380 0.000 4.743 0.000
O12 S1 #1 C2 #6 C3 7 17 1 2 0 66.899 0.011 0.000 0.000 0.350
O12 S1 #1 C2 #6 C11 7 17 1 1 0 -168.123 0.033 0.000 0.000 0.350
O12 S1 #1 C2 #6 H2 7 17 1 5 0 -50.824 0.012 0.000 0.000 0.212
O13 C7 #10 O8 #2 C9 7 3 6 1 0 -169.463 0.177 0.682 7.184 -0.935
O13 C7 #10 N6 #5 C5 7 3 10 1 0 -179.993 0.000 -0.319 6.294 -0.147
N6 S1 #1 C2 #6 C3 10 17 1 2 0 -44.495 0.055 0.000 0.000 0.350
N6 S1 #1 C2 #6 C11 10 17 1 1 0 80.483 0.091 0.000 0.000 0.350
N6 S1 #1 C2 #6 H2 10 17 1 5 0 -162.218 0.071 0.000 0.000 0.350
N6 C5 #9 C4 #8 C3 10 1 2 2 0 8.708 -0.617 0.000 0.000 -0.650
N6 C5 #9 C4 #8 H4 10 1 2 5 0 -171.846 0.000 0.000 0.000 0.000
N6 C5 #9 C10 #12 C9 10 1 1 1 0 -51.202 0.016 0.000 0.000 0.300
N6 C5 #9 C10 #12 H101 10 1 1 5 0 -172.416 0.017 0.000 0.000 0.427
N6 C5 #9 C10 #12 H102 10 1 1 5 0 68.165 0.019 0.000 0.000 0.427
N6 C7 #10 O8 #2 C9 10 3 6 1 0 12.986 0.278 0.000 5.500 0.000
C2 S1 #1 N6 #5 C5 1 17 10 1 0 63.788 3.818 0.000 4.743 0.000
C2 S1 #1 N6 #5 C7 1 17 10 3 0 -129.487 2.825 0.000 4.743 0.000
C2 C3 #7 C4 #8 C5 1 2 2 1 0 2.853 -0.373 -0.403 12.000 0.000
C2 C3 #7 C4 #8 H4 1 2 2 5 0 -176.584 0.043 0.000 12.000 0.000
C3 C2 #6 C11 #13 H111 2 1 1 5 0 61.266 -0.078 0.321 -0.411 0.144
C3 C2 #6 C11 #13 H112 2 1 1 5 0 -58.988 -0.059 0.321 -0.411 0.144
C3 C2 #6 C11 #13 H113 2 1 1 5 0 -178.606 0.000 0.321 -0.411 0.144
C3 C4 #8 C5 #9 C10 2 2 1 1 0 131.267 -0.506 -0.494 0.274 -0.630
C3 C4 #8 C5 #9 H5 2 2 1 5 0 -109.307 -0.692 0.501 -0.410 -0.535
C4 C3 #7 C2 #6 C11 2 2 1 1 0 -104.226 -0.457 -0.494 0.274 -0.630
C4 C3 #7 C2 #6 H2 2 2 1 5 0 135.342 -0.583 0.501 -0.410 -0.535
C4 C5 #9 N6 #5 C7 2 1 10 3 0 145.440 0.618 0.000 0.000 1.000
C4 C5 #9 C10 #12 C9 2 1 1 1 0 -173.679 0.020 -0.295 0.438 0.584
C4 C5 #9 C10 #12 H101 2 1 1 5 0 65.107 -0.108 0.321 -0.411 0.144
C4 C5 #9 C10 #12 H102 2 1 1 5 0 -54.312 -0.014 0.321 -0.411 0.144
C5 C4 #8 C3 #7 H3 1 2 2 5 0 -179.799 0.000 0.000 12.000 0.000
C5 C10 #12 C9 #11 C14 1 1 1 1 0 179.910 0.000 0.103 0.681 0.332
C5 C10 #12 C9 #11 H9 1 1 1 5 0 -58.511 0.029 0.639 -0.630 0.264
C7 O8 #2 C9 #11 C10 3 6 1 1 0 -43.608 -0.416 -0.547 0.000 0.320
C7 O8 #2 C9 #11 C14 3 6 1 1 0 -164.926 0.038 -0.547 0.000 0.320
C7 O8 #2 C9 #11 H9 3 6 1 5 0 77.889 0.284 0.572 0.000 -0.304
C7 N6 #5 C5 #9 C10 3 10 1 1 0 23.779 -0.245 -1.027 0.694 0.948
C7 N6 #5 C5 #9 H5 3 10 1 5 0 -95.769 0.419 -2.099 1.363 0.021
C9 C10 #12 C5 #9 H5 1 1 1 5 0 67.240 -0.083 0.639 -0.630 0.264
C10 C5 #9 C4 #8 H4 1 1 2 5 0 -49.287 0.089 0.075 0.000 0.358
C10 C9 #11 C14 #14 H141 1 1 1 5 0 60.770 -0.004 0.639 -0.630 0.264
C10 C9 #11 C14 #14 H142 1 1 1 5 0 -178.575 0.000 0.639 -0.630 0.264
C10 C9 #11 C14 #14 H143 1 1 1 5 0 -60.574 -0.001 0.639 -0.630 0.264
C11 C2 #6 C3 #7 H3 1 1 2 5 0 78.356 0.122 0.075 0.000 0.358
C14 C9 #11 C10 #12 H101 1 1 1 5 0 -58.942 0.022 0.639 -0.630 0.264
C14 C9 #11 C10 #12 H102 1 1 1 5 0 60.398 0.001 0.639 -0.630 0.264
H2 C2 #6 C3 #7 H3 5 1 2 5 0 -42.075 -0.515 -0.523 -0.228 0.208
H2 C2 #6 C11 #13 H111 5 1 1 5 0 -178.588 0.000 0.284 -1.386 0.314
H2 C2 #6 C11 #13 H112 5 1 1 5 0 61.158 -0.853 0.284 -1.386 0.314
H2 C2 #6 C11 #13 H113 5 1 1 5 0 -58.460 -0.790 0.284 -1.386 0.314
H3 C3 #7 C4 #8 H4 5 2 2 5 0 0.764 0.002 0.000 12.000 0.000
H4 C4 #8 C5 #9 H5 5 2 1 5 0 70.139 -0.538 -0.523 -0.228 0.208
H5 C5 #9 C10 #12 H101 5 1 1 5 0 -53.973 -0.673 0.284 -1.386 0.314
H5 C5 #9 C10 #12 H102 5 1 1 5 0 -173.392 -0.008 0.284 -1.386 0.314
H9 C9 #11 C10 #12 H101 5 1 1 5 0 62.636 -0.884 0.284 -1.386 0.314
H9 C9 #11 C10 #12 H102 5 1 1 5 0 -178.023 -0.001 0.284 -1.386 0.314
H9 C9 #11 C14 #14 H141 5 1 1 5 0 -62.359 -0.879 0.284 -1.386 0.314
H9 C9 #11 C14 #14 H142 5 1 1 5 0 58.296 -0.786 0.284 -1.386 0.314
H9 C9 #11 C14 #14 H143 5 1 1 5 0 176.297 -0.003 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 6.5041
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-37.720 20.256 49.006 -28.750 -55.119 -2.858
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O8 #2 S1 #1 3.853 -0.117 0.183 -0.301 -9.865 3.978 0.122
O13 #4 S1 #1 2.843 3.148 5.160 -2.012 -17.642 3.959 0.118
O13 #4 O12 #3 4.007 -0.049 0.013 -0.062 23.328 3.493 0.076
C2 #6 O13 #4 4.094 -0.053 0.021 -0.074 -15.151 3.747 0.067
C3 #7 O12 #3 3.222 0.212 0.645 -0.432 10.968 3.916 0.061
C3 #7 N6 #5 2.836 2.428 3.795 -1.367 10.275 4.055 0.068
C4 #8 S1 #1 3.078 3.020 5.109 -2.089 -8.249 4.225 0.135
C4 #8 O8 #2 4.160 -0.057 0.031 -0.087 9.775 3.936 0.063
C4 #8 O12 #3 3.356 0.073 0.405 -0.333 14.051 3.916 0.061
C5 #9 O8 #2 2.819 1.106 2.000 -0.894 -16.363 3.771 0.068
C5 #9 O12 #3 3.081 0.236 0.711 -0.475 -17.435 3.747 0.067
C5 #9 O13 #4 3.644 -0.065 0.095 -0.160 -16.844 3.747 0.067
C5 #9 C2 #6 3.100 0.527 1.167 -0.640 11.496 3.938 0.068
C7 #10 O12 #3 3.622 -0.061 0.111 -0.172 -26.451 3.776 0.066
C7 #10 C2 #6 3.723 -0.055 0.148 -0.203 17.080 3.961 0.068
C7 #10 C3 #7 4.113 -0.067 0.063 -0.130 -17.930 4.095 0.067
C7 #10 C4 #8 3.695 -0.020 0.241 -0.261 -14.949 4.095 0.067
C9 #11 S1 #1 4.404 -0.113 0.054 -0.167 7.505 4.111 0.131
C9 #11 O13 #4 3.546 -0.057 0.133 -0.191 -11.054 3.747 0.067
C9 #11 N6 #5 2.757 2.305 3.647 -1.342 -10.261 3.914 0.070
C9 #11 C4 #8 3.782 -0.047 0.170 -0.216 -5.245 4.075 0.067
C10 #12 S1 #1 4.040 -0.130 0.164 -0.294 0.000 4.111 0.131
C10 #12 O13 #4 4.042 -0.056 0.025 -0.081 0.000 3.747 0.067
C10 #12 C2 #6 4.317 -0.054 0.021 -0.074 0.000 3.938 0.068
C10 #12 C3 #7 3.631 -0.003 0.279 -0.282 0.000 4.075 0.067
C10 #12 C7 #10 2.833 1.890 3.073 -1.183 0.000 3.961 0.068
C11 #13 O12 #3 3.986 -0.059 0.030 -0.089 0.000 3.747 0.067
C11 #13 O13 #4 4.041 -0.056 0.025 -0.081 0.000 3.747 0.067
C11 #13 N6 #5 3.235 0.222 0.703 -0.482 0.000 3.914 0.070
C11 #13 C4 #8 3.478 0.092 0.465 -0.373 0.000 4.075 0.067
C11 #13 C5 #9 3.943 -0.068 0.067 -0.135 0.000 3.938 0.068
C11 #13 C7 #10 3.922 -0.068 0.077 -0.145 0.000 3.961 0.068
C14 #14 N6 #5 4.192 -0.060 0.029 -0.089 0.000 3.914 0.070
C14 #14 C5 #9 3.813 -0.065 0.102 -0.167 0.000 3.938 0.068
C14 #14 C7 #10 3.679 -0.048 0.172 -0.219 0.000 3.961 0.068
H2 #15 O12 #3 2.773 0.066 0.282 -0.216 0.000 3.280 0.036
H2 #15 N6 #5 3.546 -0.030 0.032 -0.061 0.000 3.563 0.030
H2 #15 C4 #8 3.294 0.017 0.140 -0.123 0.000 3.793 0.025
H3 #16 S1 #1 3.767 -0.047 0.061 -0.107 3.518 3.841 0.047
H3 #16 C5 #9 3.515 -0.028 0.038 -0.065 4.593 3.599 0.028
H3 #16 C11 #13 2.984 0.083 0.272 -0.190 0.000 3.599 0.028
H3 #16 H2 #15 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H4 #17 S1 #1 4.142 -0.040 0.018 -0.058 4.271 3.841 0.047
H4 #17 N6 #5 3.427 -0.028 0.049 -0.077 -4.439 3.563 0.030
H4 #17 C2 #6 3.500 -0.027 0.040 -0.067 3.491 3.599 0.028
H4 #17 C10 #12 2.727 0.382 0.721 -0.339 0.000 3.599 0.028
H4 #17 H3 #16 2.383 0.121 0.301 -0.180 2.303 2.970 0.022
H5 #18 S1 #1 3.013 0.388 0.845 -0.457 0.000 3.841 0.047
H5 #18 O8 #2 3.285 -0.035 0.041 -0.076 0.000 3.325 0.035
H5 #18 O12 #3 2.846 0.026 0.208 -0.182 0.000 3.280 0.036
H5 #18 C2 #6 3.702 -0.027 0.020 -0.047 0.000 3.599 0.028
H5 #18 C3 #7 3.174 0.059 0.215 -0.157 0.000 3.793 0.025
H5 #18 C7 #10 3.033 0.069 0.247 -0.177 0.000 3.633 0.027
H5 #18 C9 #11 2.719 0.397 0.742 -0.345 0.000 3.599 0.028
H5 #18 H4 #17 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H9 #19 N6 #5 3.055 0.035 0.197 -0.162 0.000 3.563 0.030
H9 #19 C5 #9 2.671 0.501 0.888 -0.387 0.000 3.599 0.028
H9 #19 C7 #10 2.849 0.226 0.492 -0.266 0.000 3.633 0.027
H9 #19 H5 #18 2.494 0.047 0.181 -0.134 0.000 2.970 0.022
H101 #20 O8 #2 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H101 #20 N6 #5 3.401 -0.027 0.054 -0.081 0.000 3.563 0.030
H101 #20 C4 #8 2.775 0.525 0.896 -0.371 0.000 3.793 0.025
H101 #20 C7 #10 3.890 -0.024 0.011 -0.035 0.000 3.633 0.027
H101 #20 C14 #14 2.762 0.320 0.632 -0.312 0.000 3.599 0.028
H101 #20 H4 #17 2.588 0.012 0.118 -0.106 0.000 2.970 0.022
H101 #20 H5 #18 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H101 #20 H9 #19 2.540 0.028 0.147 -0.119 0.000 2.970 0.022
H102 #21 S1 #1 4.316 -0.034 0.010 -0.044 0.000 3.841 0.047
H102 #21 O8 #2 2.655 0.217 0.521 -0.304 0.000 3.325 0.035
H102 #21 N6 #5 2.778 0.268 0.567 -0.299 0.000 3.563 0.030
H102 #21 C3 #7 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025
H102 #21 C4 #8 2.676 0.799 1.267 -0.468 0.000 3.793 0.025
H102 #21 C7 #10 3.041 0.065 0.240 -0.175 0.000 3.633 0.027
H102 #21 C14 #14 2.757 0.328 0.644 -0.316 0.000 3.599 0.028
H102 #21 H4 #17 2.926 -0.021 0.026 -0.048 0.000 2.970 0.022
H102 #21 H5 #18 3.063 -0.021 0.015 -0.035 0.000 2.970 0.022
H102 #21 H9 #19 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H111 #22 S1 #1 3.016 0.383 0.837 -0.454 0.000 3.841 0.047
H111 #22 O13 #4 3.528 -0.031 0.014 -0.045 0.000 3.280 0.036
H111 #22 N6 #5 2.910 0.121 0.342 -0.221 0.000 3.563 0.030
H111 #22 C3 #7 2.801 0.467 0.816 -0.350 0.000 3.793 0.025
H111 #22 C4 #8 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025
H111 #22 C5 #9 3.625 -0.028 0.026 -0.054 0.000 3.599 0.028
H111 #22 C7 #10 3.343 -0.016 0.078 -0.094 0.000 3.633 0.027
H111 #22 H2 #15 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H112 #23 S1 #1 3.757 -0.047 0.063 -0.109 0.000 3.841 0.047
H112 #23 C3 #7 2.766 0.544 0.923 -0.379 0.000 3.793 0.025
H112 #23 C4 #8 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025
H112 #23 H2 #15 2.502 0.043 0.175 -0.131 0.000 2.970 0.022
H112 #23 H3 #16 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022
H113 #24 S1 #1 2.933 0.579 1.122 -0.544 0.000 3.841 0.047
H113 #24 N6 #5 3.711 -0.028 0.018 -0.046 0.000 3.563 0.030
H113 #24 C3 #7 3.466 -0.012 0.076 -0.088 0.000 3.793 0.025
H113 #24 H2 #15 2.487 0.050 0.187 -0.137 0.000 2.970 0.022
H141 #25 O8 #2 3.353 -0.035 0.032 -0.067 0.000 3.325 0.035
H141 #25 C10 #12 2.781 0.289 0.588 -0.299 0.000 3.599 0.028
H141 #25 H9 #19 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H141 #25 H101 #20 2.585 0.013 0.120 -0.107 0.000 2.970 0.022
H141 #25 H102 #21 3.137 -0.019 0.011 -0.030 0.000 2.970 0.022
H142 #26 O8 #2 2.631 0.252 0.575 -0.323 0.000 3.325 0.035
H142 #26 C10 #12 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H142 #26 H9 #19 2.469 0.060 0.203 -0.143 0.000 2.970 0.022
H143 #27 O8 #2 2.650 0.223 0.531 -0.308 0.000 3.325 0.035
H143 #27 C7 #10 3.872 -0.024 0.012 -0.036 0.000 3.633 0.027
H143 #27 C10 #12 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H143 #27 H9 #19 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H143 #27 H101 #20 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022
H143 #27 H102 #21 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
CIS-2,4-DICHLORO-2,4-BIS(TRIMETHYLSILYL)-1,1,3,3-TETRAMETHY 981051407
New Structure Name/Conformational Index: CIZJAW
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI SI3 #2 SI SI20 #3 SI SI40 #4 SI
CL2 #5 CL CL4 #6 CL C2 #7 CR4R C4 #8 CR4R
C11 #9 CR C12 #10 CR C21 #11 CR C22 #12 CR
C23 #13 CR C31 #14 CR C32 #15 CR C41 #16 CR
C42 #17 CR C43 #18 CR H1 #19 HC H2 #20 HC
H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC
H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC
H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC
H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC
H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC
H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC
H27 #45 HC H28 #46 HC H29 #47 HC H30 #48 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 SI3 #2 19 SI20 #3 19 SI40 #4 19
CL2 #5 12 CL4 #6 12 C2 #7 20 C4 #8 20
C11 #9 1 C12 #10 1 C21 #11 1 C22 #12 1
C23 #13 1 C31 #14 1 C32 #15 1 C41 #16 1
C42 #17 1 C43 #18 1 H1 #19 5 H2 #20 5
H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5
H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5
H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5
H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5
H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5
H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5
H27 #45 5 H28 #46 5 H29 #47 5 H30 #48 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 SI3 #2 0.000 SI20 #3 0.000 SI40 #4 0.000
CL2 #5 0.000 CL4 #6 0.000 C2 #7 0.000 C4 #8 0.000
C11 #9 0.000 C12 #10 0.000 C21 #11 0.000 C22 #12 0.000
C23 #13 0.000 C31 #14 0.000 C32 #15 0.000 C41 #16 0.000
C42 #17 0.000 C43 #18 0.000 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.387 SI3 #2 0.387 SI20 #3 0.354 SI40 #4 0.354
CL2 #5 -0.290 CL4 #6 -0.290 C2 #7 -0.049 C4 #8 -0.049
C11 #9 -0.081 C12 #10 -0.081 C21 #11 -0.081 C22 #12 -0.081
C23 #13 -0.081 C31 #14 -0.081 C32 #15 -0.081 C41 #16 -0.081
C42 #17 -0.081 C43 #18 -0.081 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 7.48411
Bond Stretching 2.09557
Angle Bending 7.83024
Out-of-Plane Bending 0.00000
Stretch-Bend -2.26272
Bond Torsion
Rotatable Bonds 0.24556
Ring Bonds 4.00763
Total Torsion 4.25318
Nonbonded
vdW Repulsion 45.70117
vdW Attraction -46.28066
Net vdW -0.57949
Electrostatic -3.85268
RMS gradient = 2.05E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 C2 #7 19 20 0 1.904 1.900 0.004 0.003 2.288
SI1 #1 C4 #8 19 20 0 1.904 1.900 0.004 0.003 2.288
SI1 #1 C11 #9 19 1 0 1.845 1.830 0.015 0.044 2.866
SI1 #1 C12 #10 19 1 0 1.836 1.830 0.006 0.006 2.866
SI3 #2 C2 #7 19 20 0 1.904 1.900 0.004 0.003 2.288
SI3 #2 C4 #8 19 20 0 1.904 1.900 0.004 0.003 2.288
SI3 #2 C31 #14 19 1 0 1.845 1.830 0.015 0.044 2.866
SI3 #2 C32 #15 19 1 0 1.836 1.830 0.006 0.006 2.866
SI20 #3 C2 #7 19 20 0 1.918 1.900 0.018 0.050 2.288
SI20 #3 C21 #11 19 1 0 1.871 1.830 0.041 0.316 2.866
SI20 #3 C22 #12 19 1 0 1.865 1.830 0.035 0.236 2.866
SI20 #3 C23 #13 19 1 0 1.871 1.830 0.041 0.317 2.866
SI40 #4 C4 #8 19 20 0 1.918 1.900 0.018 0.050 2.288
SI40 #4 C41 #16 19 1 0 1.865 1.830 0.035 0.237 2.866
SI40 #4 C42 #17 19 1 0 1.871 1.830 0.041 0.317 2.866
SI40 #4 C43 #18 19 1 0 1.871 1.830 0.041 0.317 2.866
CL2 #5 C2 #7 12 20 0 1.769 1.751 0.018 0.063 2.859
CL4 #6 C4 #8 12 20 0 1.769 1.751 0.018 0.063 2.859
C11 #9 H1 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #9 H2 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #9 H3 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C12 #10 H4 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #10 H5 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #10 H6 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C21 #11 H7 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C21 #11 H8 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C21 #11 H9 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #12 H10 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766
C22 #12 H11 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C22 #12 H12 #30 1 5 0 1.092 1.093 -0.001 0.000 4.766
C23 #13 H13 #31 1 5 0 1.094 1.093 0.001 0.001 4.766
C23 #13 H14 #32 1 5 0 1.094 1.093 0.001 0.000 4.766
C23 #13 H15 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C31 #14 H16 #34 1 5 0 1.095 1.093 0.002 0.001 4.766
C31 #14 H17 #35 1 5 0 1.095 1.093 0.002 0.001 4.766
C31 #14 H18 #36 1 5 0 1.093 1.093 0.000 0.000 4.766
C32 #15 H19 #37 1 5 0 1.095 1.093 0.002 0.001 4.766
C32 #15 H20 #38 1 5 0 1.095 1.093 0.002 0.001 4.766
C32 #15 H21 #39 1 5 0 1.093 1.093 0.000 0.000 4.766
C41 #16 H22 #40 1 5 0 1.095 1.093 0.002 0.001 4.766
C41 #16 H23 #41 1 5 0 1.092 1.093 -0.001 0.000 4.766
C41 #16 H24 #42 1 5 0 1.092 1.093 -0.001 0.000 4.766
C42 #17 H25 #43 1 5 0 1.094 1.093 0.001 0.000 4.766
C42 #17 H26 #44 1 5 0 1.094 1.093 0.001 0.001 4.766
C42 #17 H27 #45 1 5 0 1.094 1.093 0.001 0.000 4.766
C43 #18 H28 #46 1 5 0 1.094 1.093 0.001 0.001 4.766
C43 #18 H29 #47 1 5 0 1.094 1.093 0.001 0.000 4.766
C43 #18 H30 #48 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.0956
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 SI1 #1 C4 20 19 20 4 90.909 89.931 0.978 0.017 0.802
C2 SI1 #1 C11 20 19 1 0 112.072 108.828 3.244 0.148 0.656
C2 SI1 #1 C12 20 19 1 0 115.283 108.828 6.455 0.572 0.656
C4 SI1 #1 C11 20 19 1 0 112.072 108.828 3.244 0.148 0.656
C4 SI1 #1 C12 20 19 1 0 115.286 108.828 6.458 0.573 0.656
C11 SI1 #1 C12 1 19 1 0 110.101 113.339 -3.238 0.145 0.616
C2 SI3 #2 C4 20 19 20 4 90.912 89.931 0.981 0.017 0.802
C2 SI3 #2 C31 20 19 1 0 112.075 108.828 3.247 0.148 0.656
C2 SI3 #2 C32 20 19 1 0 115.284 108.828 6.456 0.572 0.656
C4 SI3 #2 C31 20 19 1 0 112.072 108.828 3.244 0.148 0.656
C4 SI3 #2 C32 20 19 1 0 115.282 108.828 6.454 0.572 0.656
C31 SI3 #2 C32 1 19 1 0 110.099 113.339 -3.240 0.145 0.616
C2 SI20 #3 C21 20 19 1 0 108.880 108.828 0.052 0.000 0.656
C2 SI20 #3 C22 20 19 1 0 111.872 108.828 3.044 0.130 0.656
C2 SI20 #3 C23 20 19 1 0 108.882 108.828 0.054 0.000 0.656
C21 SI20 #3 C22 1 19 1 0 108.454 113.339 -4.885 0.333 0.616
C21 SI20 #3 C23 1 19 1 0 110.299 113.339 -3.040 0.127 0.616
C22 SI20 #3 C23 1 19 1 0 108.453 113.339 -4.886 0.333 0.616
C4 SI40 #4 C41 20 19 1 0 111.871 108.828 3.043 0.130 0.656
C4 SI40 #4 C42 20 19 1 0 108.881 108.828 0.053 0.000 0.656
C4 SI40 #4 C43 20 19 1 0 108.882 108.828 0.054 0.000 0.656
C41 SI40 #4 C42 1 19 1 0 108.452 113.339 -4.887 0.333 0.616
C41 SI40 #4 C43 1 19 1 0 108.454 113.339 -4.885 0.333 0.616
C42 SI40 #4 C43 1 19 1 0 110.298 113.339 -3.041 0.128 0.616
SI1 C2 #7 SI3 19 20 19 4 87.102 88.477 -1.375 0.039 0.921
SI1 C2 #7 SI20 19 20 19 0 125.234 122.298 2.936 0.105 0.567
SI1 C2 #7 CL2 19 20 12 0 106.893 105.821 1.072 0.024 0.973
SI3 C2 #7 SI20 19 20 19 0 125.231 122.298 2.933 0.105 0.567
SI3 C2 #7 CL2 19 20 12 0 106.893 105.821 1.072 0.024 0.973
SI20 C2 #7 CL2 19 20 12 0 103.615 105.821 -2.206 0.105 0.973
SI1 C4 #8 SI3 19 20 19 4 87.104 88.477 -1.373 0.038 0.921
SI1 C4 #8 SI40 19 20 19 0 125.231 122.298 2.933 0.105 0.567
SI1 C4 #8 CL4 19 20 12 0 106.891 105.821 1.070 0.024 0.973
SI3 C4 #8 SI40 19 20 19 0 125.236 122.298 2.938 0.105 0.567
SI3 C4 #8 CL4 19 20 12 0 106.895 105.821 1.074 0.024 0.973
SI40 C4 #8 CL4 19 20 12 0 103.612 105.821 -2.209 0.106 0.973
SI1 C11 #9 H1 19 1 5 0 110.927 113.195 -2.268 0.052 0.450
SI1 C11 #9 H2 19 1 5 0 110.925 113.195 -2.270 0.052 0.450
SI1 C11 #9 H3 19 1 5 0 112.744 113.195 -0.451 0.002 0.450
H1 C11 #9 H2 5 1 5 0 106.831 108.836 -2.005 0.046 0.516
H1 C11 #9 H3 5 1 5 0 107.572 108.836 -1.264 0.018 0.516
H2 C11 #9 H3 5 1 5 0 107.578 108.836 -1.258 0.018 0.516
SI1 C12 #10 H4 19 1 5 0 110.852 113.195 -2.343 0.055 0.450
SI1 C12 #10 H5 19 1 5 0 110.850 113.195 -2.345 0.055 0.450
SI1 C12 #10 H6 19 1 5 0 113.743 113.195 0.548 0.003 0.450
H4 C12 #10 H5 5 1 5 0 107.087 108.836 -1.749 0.035 0.516
H4 C12 #10 H6 5 1 5 0 106.995 108.836 -1.841 0.039 0.516
H5 C12 #10 H6 5 1 5 0 106.987 108.836 -1.849 0.039 0.516
SI20 C21 #11 H7 19 1 5 0 110.426 113.195 -2.769 0.077 0.450
SI20 C21 #11 H8 19 1 5 0 111.511 113.195 -1.684 0.028 0.450
SI20 C21 #11 H9 19 1 5 0 110.936 113.195 -2.259 0.051 0.450
H7 C21 #11 H8 5 1 5 0 107.748 108.836 -1.088 0.013 0.516
H7 C21 #11 H9 5 1 5 0 107.907 108.836 -0.929 0.010 0.516
H8 C21 #11 H9 5 1 5 0 108.175 108.836 -0.661 0.005 0.516
SI20 C22 #12 H10 19 1 5 0 111.898 113.195 -1.297 0.017 0.450
SI20 C22 #12 H11 19 1 5 0 109.956 113.195 -3.239 0.106 0.450
SI20 C22 #12 H12 19 1 5 0 111.896 113.195 -1.299 0.017 0.450
H10 C22 #12 H11 5 1 5 0 107.196 108.836 -1.640 0.031 0.516
H10 C22 #12 H12 5 1 5 0 108.475 108.836 -0.361 0.001 0.516
H11 C22 #12 H12 5 1 5 0 107.199 108.836 -1.637 0.031 0.516
SI20 C23 #13 H13 19 1 5 0 110.428 113.195 -2.767 0.077 0.450
SI20 C23 #13 H14 19 1 5 0 110.929 113.195 -2.266 0.051 0.450
SI20 C23 #13 H15 19 1 5 0 111.509 113.195 -1.686 0.028 0.450
H13 C23 #13 H14 5 1 5 0 107.909 108.836 -0.927 0.010 0.516
H13 C23 #13 H15 5 1 5 0 107.752 108.836 -1.084 0.013 0.516
H14 C23 #13 H15 5 1 5 0 108.176 108.836 -0.660 0.005 0.516
SI3 C31 #14 H16 19 1 5 0 110.929 113.195 -2.266 0.051 0.450
SI3 C31 #14 H17 19 1 5 0 110.928 113.195 -2.267 0.051 0.450
SI3 C31 #14 H18 19 1 5 0 112.742 113.195 -0.453 0.002 0.450
H16 C31 #14 H17 5 1 5 0 106.832 108.836 -2.004 0.046 0.516
H16 C31 #14 H18 5 1 5 0 107.573 108.836 -1.263 0.018 0.516
H17 C31 #14 H18 5 1 5 0 107.573 108.836 -1.263 0.018 0.516
SI3 C32 #15 H19 19 1 5 0 110.848 113.195 -2.347 0.055 0.450
SI3 C32 #15 H20 19 1 5 0 110.847 113.195 -2.348 0.055 0.450
SI3 C32 #15 H21 19 1 5 0 113.745 113.195 0.550 0.003 0.450
H19 C32 #15 H20 5 1 5 0 107.087 108.836 -1.749 0.035 0.516
H19 C32 #15 H21 5 1 5 0 106.993 108.836 -1.843 0.039 0.516
H20 C32 #15 H21 5 1 5 0 106.995 108.836 -1.841 0.039 0.516
SI40 C41 #16 H22 19 1 5 0 109.959 113.195 -3.236 0.106 0.450
SI40 C41 #16 H23 19 1 5 0 111.890 113.195 -1.305 0.017 0.450
SI40 C41 #16 H24 19 1 5 0 111.894 113.195 -1.301 0.017 0.450
H22 C41 #16 H23 5 1 5 0 107.198 108.836 -1.638 0.031 0.516
H22 C41 #16 H24 5 1 5 0 107.199 108.836 -1.637 0.031 0.516
H23 C41 #16 H24 5 1 5 0 108.480 108.836 -0.356 0.001 0.516
SI40 C42 #17 H25 19 1 5 0 111.511 113.195 -1.684 0.028 0.450
SI40 C42 #17 H26 19 1 5 0 110.424 113.195 -2.771 0.077 0.450
SI40 C42 #17 H27 19 1 5 0 110.934 113.195 -2.261 0.051 0.450
H25 C42 #17 H26 5 1 5 0 107.751 108.836 -1.085 0.013 0.516
H25 C42 #17 H27 5 1 5 0 108.180 108.836 -0.656 0.005 0.516
H26 C42 #17 H27 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
SI40 C43 #18 H28 19 1 5 0 110.428 113.195 -2.767 0.077 0.450
SI40 C43 #18 H29 19 1 5 0 111.508 113.195 -1.687 0.028 0.450
SI40 C43 #18 H30 19 1 5 0 110.934 113.195 -2.261 0.051 0.450
H28 C43 #18 H29 5 1 5 0 107.751 108.836 -1.085 0.013 0.516
H28 C43 #18 H30 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
H29 C43 #18 H30 5 1 5 0 108.179 108.836 -0.657 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8302
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 SI1 #1 C4 20 19 20 4 90.909 0.978 0.004 0.003 0.300
C4 SI1 #1 C2 20 19 20 4 90.909 0.978 0.004 0.003 0.300
C2 SI1 #1 C11 20 19 1 0 112.072 3.244 0.004 0.010 0.300
C11 SI1 #1 C2 1 19 20 0 112.072 3.244 0.015 0.036 0.300
C2 SI1 #1 C12 20 19 1 0 115.283 6.455 0.004 0.021 0.300
C12 SI1 #1 C2 1 19 20 0 115.283 6.455 0.006 0.027 0.300
C4 SI1 #1 C11 20 19 1 0 112.072 3.244 0.004 0.010 0.300
C11 SI1 #1 C4 1 19 20 0 112.072 3.244 0.015 0.036 0.300
C4 SI1 #1 C12 20 19 1 0 115.286 6.458 0.004 0.020 0.300
C12 SI1 #1 C4 1 19 20 0 115.286 6.458 0.006 0.027 0.300
C11 SI1 #1 C12 1 19 1 0 110.101 -3.238 0.015 -0.036 0.300
C12 SI1 #1 C11 1 19 1 0 110.101 -3.238 0.006 -0.014 0.300
C2 SI3 #2 C4 20 19 20 4 90.912 0.981 0.004 0.003 0.300
C4 SI3 #2 C2 20 19 20 4 90.912 0.981 0.004 0.003 0.300
C2 SI3 #2 C31 20 19 1 0 112.075 3.247 0.004 0.010 0.300
C31 SI3 #2 C2 1 19 20 0 112.075 3.247 0.015 0.036 0.300
C2 SI3 #2 C32 20 19 1 0 115.284 6.456 0.004 0.020 0.300
C32 SI3 #2 C2 1 19 20 0 115.284 6.456 0.006 0.027 0.300
C4 SI3 #2 C31 20 19 1 0 112.072 3.244 0.004 0.010 0.300
C31 SI3 #2 C4 1 19 20 0 112.072 3.244 0.015 0.036 0.300
C4 SI3 #2 C32 20 19 1 0 115.282 6.454 0.004 0.020 0.300
C32 SI3 #2 C4 1 19 20 0 115.282 6.454 0.006 0.027 0.300
C31 SI3 #2 C32 1 19 1 0 110.099 -3.240 0.015 -0.036 0.300
C32 SI3 #2 C31 1 19 1 0 110.099 -3.240 0.006 -0.014 0.300
C2 SI20 #3 C21 20 19 1 0 108.880 0.052 0.018 0.001 0.300
C21 SI20 #3 C2 1 19 20 0 108.880 0.052 0.041 0.002 0.300
C2 SI20 #3 C22 20 19 1 0 111.872 3.044 0.018 0.041 0.300
C22 SI20 #3 C2 1 19 20 0 111.872 3.044 0.035 0.080 0.300
C2 SI20 #3 C23 20 19 1 0 108.882 0.054 0.018 0.001 0.300
C23 SI20 #3 C2 1 19 20 0 108.882 0.054 0.041 0.002 0.300
C21 SI20 #3 C22 1 19 1 0 108.454 -4.885 0.041 -0.150 0.300
C22 SI20 #3 C21 1 19 1 0 108.454 -4.885 0.035 -0.129 0.300
C21 SI20 #3 C23 1 19 1 0 110.299 -3.040 0.041 -0.093 0.300
C23 SI20 #3 C21 1 19 1 0 110.299 -3.040 0.041 -0.094 0.300
C22 SI20 #3 C23 1 19 1 0 108.453 -4.886 0.035 -0.129 0.300
C23 SI20 #3 C22 1 19 1 0 108.453 -4.886 0.041 -0.150 0.300
C4 SI40 #4 C41 20 19 1 0 111.871 3.043 0.018 0.041 0.300
C41 SI40 #4 C4 1 19 20 0 111.871 3.043 0.035 0.080 0.300
C4 SI40 #4 C42 20 19 1 0 108.881 0.053 0.018 0.001 0.300
C42 SI40 #4 C4 1 19 20 0 108.881 0.053 0.041 0.002 0.300
C4 SI40 #4 C43 20 19 1 0 108.882 0.054 0.018 0.001 0.300
C43 SI40 #4 C4 1 19 20 0 108.882 0.054 0.041 0.002 0.300
C41 SI40 #4 C42 1 19 1 0 108.452 -4.887 0.035 -0.129 0.300
C42 SI40 #4 C41 1 19 1 0 108.452 -4.887 0.041 -0.150 0.300
C41 SI40 #4 C43 1 19 1 0 108.454 -4.885 0.035 -0.129 0.300
C43 SI40 #4 C41 1 19 1 0 108.454 -4.885 0.041 -0.150 0.300
C42 SI40 #4 C43 1 19 1 0 110.298 -3.041 0.041 -0.094 0.300
C43 SI40 #4 C42 1 19 1 0 110.298 -3.041 0.041 -0.094 0.300
SI1 C2 #7 SI3 19 20 19 4 87.102 -1.375 0.004 -0.007 0.500
SI3 C2 #7 SI1 19 20 19 4 87.102 -1.375 0.004 -0.007 0.500
SI1 C2 #7 SI20 19 20 19 0 125.234 2.936 0.004 0.016 0.500
SI20 C2 #7 SI1 19 20 19 0 125.234 2.936 0.018 0.065 0.500
SI1 C2 #7 CL2 19 20 12 0 106.893 1.072 0.004 0.006 0.500
CL2 C2 #7 SI1 12 20 19 0 106.893 1.072 0.018 0.024 0.500
SI3 C2 #7 SI20 19 20 19 0 125.231 2.933 0.004 0.015 0.500
SI20 C2 #7 SI3 19 20 19 0 125.231 2.933 0.018 0.065 0.500
SI3 C2 #7 CL2 19 20 12 0 106.893 1.072 0.004 0.006 0.500
CL2 C2 #7 SI3 12 20 19 0 106.893 1.072 0.018 0.024 0.500
SI20 C2 #7 CL2 19 20 12 0 103.615 -2.206 0.018 -0.049 0.500
CL2 C2 #7 SI20 12 20 19 0 103.615 -2.206 0.018 -0.049 0.500
SI1 C4 #8 SI3 19 20 19 4 87.104 -1.373 0.004 -0.007 0.500
SI3 C4 #8 SI1 19 20 19 4 87.104 -1.373 0.004 -0.007 0.500
SI1 C4 #8 SI40 19 20 19 0 125.231 2.933 0.004 0.015 0.500
SI40 C4 #8 SI1 19 20 19 0 125.231 2.933 0.018 0.065 0.500
SI1 C4 #8 CL4 19 20 12 0 106.891 1.070 0.004 0.006 0.500
CL4 C4 #8 SI1 12 20 19 0 106.891 1.070 0.018 0.024 0.500
SI3 C4 #8 SI40 19 20 19 0 125.236 2.938 0.004 0.015 0.500
SI40 C4 #8 SI3 19 20 19 0 125.236 2.938 0.018 0.065 0.500
SI3 C4 #8 CL4 19 20 12 0 106.895 1.074 0.004 0.006 0.500
CL4 C4 #8 SI3 12 20 19 0 106.895 1.074 0.018 0.024 0.500
SI40 C4 #8 CL4 19 20 12 0 103.612 -2.209 0.018 -0.049 0.500
CL4 C4 #8 SI40 12 20 19 0 103.612 -2.209 0.018 -0.050 0.500
SI1 C11 #9 H1 19 1 5 0 110.927 -2.268 0.015 -0.030 0.350
H1 C11 #9 SI1 5 1 19 0 110.927 -2.268 0.002 0.000 0.050
SI1 C11 #9 H2 19 1 5 0 110.925 -2.270 0.015 -0.030 0.350
H2 C11 #9 SI1 5 1 19 0 110.925 -2.270 0.002 0.000 0.050
SI1 C11 #9 H3 19 1 5 0 112.744 -0.451 0.015 -0.006 0.350
H3 C11 #9 SI1 5 1 19 0 112.744 -0.451 0.000 0.000 0.050
H1 C11 #9 H2 5 1 5 0 106.831 -2.005 0.002 -0.001 0.115
H2 C11 #9 H1 5 1 5 0 106.831 -2.005 0.002 -0.001 0.115
H1 C11 #9 H3 5 1 5 0 107.572 -1.264 0.002 -0.001 0.115
H3 C11 #9 H1 5 1 5 0 107.572 -1.264 0.000 0.000 0.115
H2 C11 #9 H3 5 1 5 0 107.578 -1.258 0.002 -0.001 0.115
H3 C11 #9 H2 5 1 5 0 107.578 -1.258 0.000 0.000 0.115
SI1 C12 #10 H4 19 1 5 0 110.852 -2.343 0.006 -0.011 0.350
H4 C12 #10 SI1 5 1 19 0 110.852 -2.343 0.002 -0.001 0.050
SI1 C12 #10 H5 19 1 5 0 110.850 -2.345 0.006 -0.011 0.350
H5 C12 #10 SI1 5 1 19 0 110.850 -2.345 0.002 -0.001 0.050
SI1 C12 #10 H6 19 1 5 0 113.743 0.548 0.006 0.003 0.350
H6 C12 #10 SI1 5 1 19 0 113.743 0.548 0.001 0.000 0.050
H4 C12 #10 H5 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115
H5 C12 #10 H4 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115
H4 C12 #10 H6 5 1 5 0 106.995 -1.841 0.002 -0.001 0.115
H6 C12 #10 H4 5 1 5 0 106.995 -1.841 0.001 0.000 0.115
H5 C12 #10 H6 5 1 5 0 106.987 -1.849 0.002 -0.001 0.115
H6 C12 #10 H5 5 1 5 0 106.987 -1.849 0.001 0.000 0.115
SI20 C21 #11 H7 19 1 5 0 110.426 -2.769 0.041 -0.099 0.350
H7 C21 #11 SI20 5 1 19 0 110.426 -2.769 0.001 0.000 0.050
SI20 C21 #11 H8 19 1 5 0 111.511 -1.684 0.041 -0.060 0.350
H8 C21 #11 SI20 5 1 19 0 111.511 -1.684 0.001 0.000 0.050
SI20 C21 #11 H9 19 1 5 0 110.936 -2.259 0.041 -0.081 0.350
H9 C21 #11 SI20 5 1 19 0 110.936 -2.259 0.001 0.000 0.050
H7 C21 #11 H8 5 1 5 0 107.748 -1.088 0.001 0.000 0.115
H8 C21 #11 H7 5 1 5 0 107.748 -1.088 0.001 0.000 0.115
H7 C21 #11 H9 5 1 5 0 107.907 -0.929 0.001 0.000 0.115
H9 C21 #11 H7 5 1 5 0 107.907 -0.929 0.001 0.000 0.115
H8 C21 #11 H9 5 1 5 0 108.175 -0.661 0.001 0.000 0.115
H9 C21 #11 H8 5 1 5 0 108.175 -0.661 0.001 0.000 0.115
SI20 C22 #12 H10 19 1 5 0 111.898 -1.297 0.035 -0.040 0.350
H10 C22 #12 SI20 5 1 19 0 111.898 -1.297 -0.001 0.000 0.050
SI20 C22 #12 H11 19 1 5 0 109.956 -3.239 0.035 -0.100 0.350
H11 C22 #12 SI20 5 1 19 0 109.956 -3.239 0.002 -0.001 0.050
SI20 C22 #12 H12 19 1 5 0 111.896 -1.299 0.035 -0.040 0.350
H12 C22 #12 SI20 5 1 19 0 111.896 -1.299 -0.001 0.000 0.050
H10 C22 #12 H11 5 1 5 0 107.196 -1.640 -0.001 0.000 0.115
H11 C22 #12 H10 5 1 5 0 107.196 -1.640 0.002 -0.001 0.115
H10 C22 #12 H12 5 1 5 0 108.475 -0.361 -0.001 0.000 0.115
H12 C22 #12 H10 5 1 5 0 108.475 -0.361 -0.001 0.000 0.115
H11 C22 #12 H12 5 1 5 0 107.199 -1.637 0.002 -0.001 0.115
H12 C22 #12 H11 5 1 5 0 107.199 -1.637 -0.001 0.000 0.115
SI20 C23 #13 H13 19 1 5 0 110.428 -2.767 0.041 -0.099 0.350
H13 C23 #13 SI20 5 1 19 0 110.428 -2.767 0.001 0.000 0.050
SI20 C23 #13 H14 19 1 5 0 110.929 -2.266 0.041 -0.081 0.350
H14 C23 #13 SI20 5 1 19 0 110.929 -2.266 0.001 0.000 0.050
SI20 C23 #13 H15 19 1 5 0 111.509 -1.686 0.041 -0.061 0.350
H15 C23 #13 SI20 5 1 19 0 111.509 -1.686 0.001 0.000 0.050
H13 C23 #13 H14 5 1 5 0 107.909 -0.927 0.001 0.000 0.115
H14 C23 #13 H13 5 1 5 0 107.909 -0.927 0.001 0.000 0.115
H13 C23 #13 H15 5 1 5 0 107.752 -1.084 0.001 0.000 0.115
H15 C23 #13 H13 5 1 5 0 107.752 -1.084 0.001 0.000 0.115
H14 C23 #13 H15 5 1 5 0 108.176 -0.660 0.001 0.000 0.115
H15 C23 #13 H14 5 1 5 0 108.176 -0.660 0.001 0.000 0.115
SI3 C31 #14 H16 19 1 5 0 110.929 -2.266 0.015 -0.030 0.350
H16 C31 #14 SI3 5 1 19 0 110.929 -2.266 0.002 0.000 0.050
SI3 C31 #14 H17 19 1 5 0 110.928 -2.267 0.015 -0.030 0.350
H17 C31 #14 SI3 5 1 19 0 110.928 -2.267 0.002 0.000 0.050
SI3 C31 #14 H18 19 1 5 0 112.742 -0.453 0.015 -0.006 0.350
H18 C31 #14 SI3 5 1 19 0 112.742 -0.453 0.000 0.000 0.050
H16 C31 #14 H17 5 1 5 0 106.832 -2.004 0.002 -0.001 0.115
H17 C31 #14 H16 5 1 5 0 106.832 -2.004 0.002 -0.001 0.115
H16 C31 #14 H18 5 1 5 0 107.573 -1.263 0.002 -0.001 0.115
H18 C31 #14 H16 5 1 5 0 107.573 -1.263 0.000 0.000 0.115
H17 C31 #14 H18 5 1 5 0 107.573 -1.263 0.002 -0.001 0.115
H18 C31 #14 H17 5 1 5 0 107.573 -1.263 0.000 0.000 0.115
SI3 C32 #15 H19 19 1 5 0 110.848 -2.347 0.006 -0.012 0.350
H19 C32 #15 SI3 5 1 19 0 110.848 -2.347 0.002 -0.001 0.050
SI3 C32 #15 H20 19 1 5 0 110.847 -2.348 0.006 -0.012 0.350
H20 C32 #15 SI3 5 1 19 0 110.847 -2.348 0.002 -0.001 0.050
SI3 C32 #15 H21 19 1 5 0 113.745 0.550 0.006 0.003 0.350
H21 C32 #15 SI3 5 1 19 0 113.745 0.550 0.000 0.000 0.050
H19 C32 #15 H20 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115
H20 C32 #15 H19 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115
H19 C32 #15 H21 5 1 5 0 106.993 -1.843 0.002 -0.001 0.115
H21 C32 #15 H19 5 1 5 0 106.993 -1.843 0.000 0.000 0.115
H20 C32 #15 H21 5 1 5 0 106.995 -1.841 0.002 -0.001 0.115
H21 C32 #15 H20 5 1 5 0 106.995 -1.841 0.000 0.000 0.115
SI40 C41 #16 H22 19 1 5 0 109.959 -3.236 0.035 -0.100 0.350
H22 C41 #16 SI40 5 1 19 0 109.959 -3.236 0.002 -0.001 0.050
SI40 C41 #16 H23 19 1 5 0 111.890 -1.305 0.035 -0.040 0.350
H23 C41 #16 SI40 5 1 19 0 111.890 -1.305 -0.001 0.000 0.050
SI40 C41 #16 H24 19 1 5 0 111.894 -1.301 0.035 -0.040 0.350
H24 C41 #16 SI40 5 1 19 0 111.894 -1.301 -0.001 0.000 0.050
H22 C41 #16 H23 5 1 5 0 107.198 -1.638 0.002 -0.001 0.115
H23 C41 #16 H22 5 1 5 0 107.198 -1.638 -0.001 0.000 0.115
H22 C41 #16 H24 5 1 5 0 107.199 -1.637 0.002 -0.001 0.115
H24 C41 #16 H22 5 1 5 0 107.199 -1.637 -0.001 0.000 0.115
H23 C41 #16 H24 5 1 5 0 108.480 -0.356 -0.001 0.000 0.115
H24 C41 #16 H23 5 1 5 0 108.480 -0.356 -0.001 0.000 0.115
SI40 C42 #17 H25 19 1 5 0 111.511 -1.684 0.041 -0.060 0.350
H25 C42 #17 SI40 5 1 19 0 111.511 -1.684 0.001 0.000 0.050
SI40 C42 #17 H26 19 1 5 0 110.424 -2.771 0.041 -0.099 0.350
H26 C42 #17 SI40 5 1 19 0 110.424 -2.771 0.001 0.000 0.050
SI40 C42 #17 H27 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350
H27 C42 #17 SI40 5 1 19 0 110.934 -2.261 0.001 0.000 0.050
H25 C42 #17 H26 5 1 5 0 107.751 -1.085 0.001 0.000 0.115
H26 C42 #17 H25 5 1 5 0 107.751 -1.085 0.001 0.000 0.115
H25 C42 #17 H27 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H27 C42 #17 H25 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H26 C42 #17 H27 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H27 C42 #17 H26 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
SI40 C43 #18 H28 19 1 5 0 110.428 -2.767 0.041 -0.099 0.350
H28 C43 #18 SI40 5 1 19 0 110.428 -2.767 0.001 0.000 0.050
SI40 C43 #18 H29 19 1 5 0 111.508 -1.687 0.041 -0.061 0.350
H29 C43 #18 SI40 5 1 19 0 111.508 -1.687 0.001 0.000 0.050
SI40 C43 #18 H30 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350
H30 C43 #18 SI40 5 1 19 0 110.934 -2.261 0.001 0.000 0.050
H28 C43 #18 H29 5 1 5 0 107.751 -1.085 0.001 0.000 0.115
H29 C43 #18 H28 5 1 5 0 107.751 -1.085 0.001 0.000 0.115
H28 C43 #18 H30 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H30 C43 #18 H28 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H29 C43 #18 H30 5 1 5 0 108.179 -0.657 0.001 0.000 0.115
H30 C43 #18 H29 5 1 5 0 108.179 -0.657 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -2.2627
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 C2 #7 SI3 #2 C4 19 20 19 20 4 15.006 0.153 0.000 0.000 0.179
SI1 C2 #7 SI3 #2 C31 19 20 19 1 0 -99.325 0.131 0.000 0.000 0.179
SI1 C2 #7 SI3 #2 C32 19 20 19 1 0 133.684 0.157 0.000 0.000 0.179
SI1 C2 #7 SI20 #3 C21 19 20 19 1 0 -62.339 0.001 0.000 0.000 0.179
SI1 C2 #7 SI20 #3 C22 19 20 19 1 0 57.513 0.001 0.000 0.000 0.179
SI1 C2 #7 SI20 #3 C23 19 20 19 1 0 177.365 0.001 0.000 0.000 0.179
SI1 C4 #8 SI3 #2 C2 19 20 19 20 4 -15.006 0.153 0.000 0.000 0.179
SI1 C4 #8 SI3 #2 C31 19 20 19 1 0 99.327 0.131 0.000 0.000 0.179
SI1 C4 #8 SI3 #2 C32 19 20 19 1 0 -133.687 0.157 0.000 0.000 0.179
SI1 C4 #8 SI40 #4 C41 19 20 19 1 0 -57.516 0.001 0.000 0.000 0.179
SI1 C4 #8 SI40 #4 C42 19 20 19 1 0 62.334 0.001 0.000 0.000 0.179
SI1 C4 #8 SI40 #4 C43 19 20 19 1 0 -177.370 0.001 0.000 0.000 0.179
SI3 C2 #7 SI1 #1 C4 19 20 19 20 4 -15.006 0.153 0.000 0.000 0.179
SI3 C2 #7 SI1 #1 C11 19 20 19 1 0 99.324 0.131 0.000 0.000 0.179
SI3 C2 #7 SI1 #1 C12 19 20 19 1 0 -133.687 0.157 0.000 0.000 0.179
SI3 C2 #7 SI20 #3 C21 19 20 19 1 0 -177.366 0.001 0.000 0.000 0.179
SI3 C2 #7 SI20 #3 C22 19 20 19 1 0 -57.514 0.001 0.000 0.000 0.179
SI3 C2 #7 SI20 #3 C23 19 20 19 1 0 62.338 0.001 0.000 0.000 0.179
SI3 C4 #8 SI1 #1 C2 19 20 19 20 4 15.006 0.153 0.000 0.000 0.179
SI3 C4 #8 SI1 #1 C11 19 20 19 1 0 -99.323 0.131 0.000 0.000 0.179
SI3 C4 #8 SI1 #1 C12 19 20 19 1 0 133.685 0.157 0.000 0.000 0.179
SI3 C4 #8 SI40 #4 C41 19 20 19 1 0 57.515 0.001 0.000 0.000 0.179
SI3 C4 #8 SI40 #4 C42 19 20 19 1 0 177.366 0.001 0.000 0.000 0.179
SI3 C4 #8 SI40 #4 C43 19 20 19 1 0 -62.339 0.001 0.000 0.000 0.179
SI20 C2 #7 SI1 #1 C4 19 20 19 20 0 -147.182 0.103 0.000 0.000 0.179
SI20 C2 #7 SI1 #1 C11 19 20 19 1 0 -32.853 0.076 0.000 0.000 0.179
SI20 C2 #7 SI1 #1 C12 19 20 19 1 0 94.137 0.109 0.000 0.000 0.179
SI20 C2 #7 SI3 #2 C4 19 20 19 20 0 147.184 0.103 0.000 0.000 0.179
SI20 C2 #7 SI3 #2 C31 19 20 19 1 0 32.853 0.076 0.000 0.000 0.179
SI20 C2 #7 SI3 #2 C32 19 20 19 1 0 -94.138 0.109 0.000 0.000 0.179
SI40 C4 #8 SI1 #1 C2 19 20 19 20 0 147.188 0.103 0.000 0.000 0.179
SI40 C4 #8 SI1 #1 C11 19 20 19 1 0 32.859 0.076 0.000 0.000 0.179
SI40 C4 #8 SI1 #1 C12 19 20 19 1 0 -94.133 0.109 0.000 0.000 0.179
SI40 C4 #8 SI3 #2 C2 19 20 19 20 0 -147.185 0.103 0.000 0.000 0.179
SI40 C4 #8 SI3 #2 C31 19 20 19 1 0 -32.851 0.076 0.000 0.000 0.179
SI40 C4 #8 SI3 #2 C32 19 20 19 1 0 94.135 0.109 0.000 0.000 0.179
CL2 C2 #7 SI1 #1 C4 12 20 19 20 0 91.775 0.098 0.000 0.000 0.179
CL2 C2 #7 SI1 #1 C11 12 20 19 1 0 -153.896 0.071 0.000 0.000 0.179
CL2 C2 #7 SI1 #1 C12 12 20 19 1 0 -26.907 0.104 0.000 0.000 0.179
CL2 C2 #7 SI3 #2 C4 12 20 19 20 0 -91.775 0.098 0.000 0.000 0.179
CL2 C2 #7 SI3 #2 C31 12 20 19 1 0 153.894 0.071 0.000 0.000 0.179
CL2 C2 #7 SI3 #2 C32 12 20 19 1 0 26.903 0.104 0.000 0.000 0.179
CL2 C2 #7 SI20 #3 C21 12 20 19 1 0 60.149 0.000 0.000 0.000 0.179
CL2 C2 #7 SI20 #3 C22 12 20 19 1 0 -179.999 0.000 0.000 0.000 0.179
CL2 C2 #7 SI20 #3 C23 12 20 19 1 0 -60.147 0.000 0.000 0.000 0.179
CL4 C4 #8 SI1 #1 C2 12 20 19 20 0 -91.777 0.098 0.000 0.000 0.179
CL4 C4 #8 SI1 #1 C11 12 20 19 1 0 153.894 0.071 0.000 0.000 0.179
CL4 C4 #8 SI1 #1 C12 12 20 19 1 0 26.902 0.104 0.000 0.000 0.179
CL4 C4 #8 SI3 #2 C2 12 20 19 20 0 91.773 0.098 0.000 0.000 0.179
CL4 C4 #8 SI3 #2 C31 12 20 19 1 0 -153.894 0.071 0.000 0.000 0.179
CL4 C4 #8 SI3 #2 C32 12 20 19 1 0 -26.908 0.104 0.000 0.000 0.179
CL4 C4 #8 SI40 #4 C41 12 20 19 1 0 -179.996 0.000 0.000 0.000 0.179
CL4 C4 #8 SI40 #4 C42 12 20 19 1 0 -60.145 0.000 0.000 0.000 0.179
CL4 C4 #8 SI40 #4 C43 12 20 19 1 0 60.150 0.000 0.000 0.000 0.179
C2 SI1 #1 C11 #9 H1 20 19 1 5 0 70.446 0.011 0.000 0.000 0.150
C2 SI1 #1 C11 #9 H2 20 19 1 5 0 -170.993 0.008 0.000 0.000 0.150
C2 SI1 #1 C11 #9 H3 20 19 1 5 0 -50.269 0.010 0.000 0.000 0.150
C2 SI1 #1 C12 #10 H4 20 19 1 5 0 172.629 0.006 0.000 0.000 0.150
C2 SI1 #1 C12 #10 H5 20 19 1 5 0 -68.586 0.007 0.000 0.000 0.150
C2 SI1 #1 C12 #10 H6 20 19 1 5 0 52.015 0.006 0.000 0.000 0.150
C2 SI3 #2 C31 #14 H16 20 19 1 5 0 170.987 0.008 0.000 0.000 0.150
C2 SI3 #2 C31 #14 H17 20 19 1 5 0 -70.447 0.011 0.000 0.000 0.150
C2 SI3 #2 C31 #14 H18 20 19 1 5 0 50.270 0.010 0.000 0.000 0.150
C2 SI3 #2 C32 #15 H19 20 19 1 5 0 68.594 0.007 0.000 0.000 0.150
C2 SI3 #2 C32 #15 H20 20 19 1 5 0 -172.626 0.006 0.000 0.000 0.150
C2 SI3 #2 C32 #15 H21 20 19 1 5 0 -52.015 0.006 0.000 0.000 0.150
C2 SI20 #3 C21 #11 H7 20 19 1 5 0 177.505 0.001 0.000 0.000 0.150
C2 SI20 #3 C21 #11 H8 20 19 1 5 0 -62.732 0.001 0.000 0.000 0.150
C2 SI20 #3 C21 #11 H9 20 19 1 5 0 57.915 0.000 0.000 0.000 0.150
C2 SI20 #3 C22 #12 H10 20 19 1 5 0 60.994 0.000 0.000 0.000 0.150
C2 SI20 #3 C22 #12 H11 20 19 1 5 0 -179.998 0.000 0.000 0.000 0.150
C2 SI20 #3 C22 #12 H12 20 19 1 5 0 -60.988 0.000 0.000 0.000 0.150
C2 SI20 #3 C23 #13 H13 20 19 1 5 0 -177.503 0.001 0.000 0.000 0.150
C2 SI20 #3 C23 #13 H14 20 19 1 5 0 -57.914 0.000 0.000 0.000 0.150
C2 SI20 #3 C23 #13 H15 20 19 1 5 0 62.730 0.001 0.000 0.000 0.150
C4 SI1 #1 C11 #9 H1 20 19 1 5 0 170.984 0.008 0.000 0.000 0.150
C4 SI1 #1 C11 #9 H2 20 19 1 5 0 -70.454 0.011 0.000 0.000 0.150
C4 SI1 #1 C11 #9 H3 20 19 1 5 0 50.269 0.010 0.000 0.000 0.150
C4 SI1 #1 C12 #10 H4 20 19 1 5 0 68.593 0.007 0.000 0.000 0.150
C4 SI1 #1 C12 #10 H5 20 19 1 5 0 -172.622 0.006 0.000 0.000 0.150
C4 SI1 #1 C12 #10 H6 20 19 1 5 0 -52.021 0.006 0.000 0.000 0.150
C4 SI3 #2 C31 #14 H16 20 19 1 5 0 70.444 0.011 0.000 0.000 0.150
C4 SI3 #2 C31 #14 H17 20 19 1 5 0 -170.990 0.008 0.000 0.000 0.150
C4 SI3 #2 C31 #14 H18 20 19 1 5 0 -50.273 0.010 0.000 0.000 0.150
C4 SI3 #2 C32 #15 H19 20 19 1 5 0 172.632 0.006 0.000 0.000 0.150
C4 SI3 #2 C32 #15 H20 20 19 1 5 0 -68.588 0.007 0.000 0.000 0.150
C4 SI3 #2 C32 #15 H21 20 19 1 5 0 52.023 0.006 0.000 0.000 0.150
C4 SI40 #4 C41 #16 H22 20 19 1 5 0 -180.000 0.000 0.000 0.000 0.150
C4 SI40 #4 C41 #16 H23 20 19 1 5 0 -60.992 0.000 0.000 0.000 0.150
C4 SI40 #4 C41 #16 H24 20 19 1 5 0 60.989 0.000 0.000 0.000 0.150
C4 SI40 #4 C42 #17 H25 20 19 1 5 0 62.734 0.001 0.000 0.000 0.150
C4 SI40 #4 C42 #17 H26 20 19 1 5 0 -177.500 0.001 0.000 0.000 0.150
C4 SI40 #4 C42 #17 H27 20 19 1 5 0 -57.918 0.000 0.000 0.000 0.150
C4 SI40 #4 C43 #18 H28 20 19 1 5 0 177.500 0.001 0.000 0.000 0.150
C4 SI40 #4 C43 #18 H29 20 19 1 5 0 -62.733 0.001 0.000 0.000 0.150
C4 SI40 #4 C43 #18 H30 20 19 1 5 0 57.917 0.000 0.000 0.000 0.150
C11 SI1 #1 C12 #10 H4 1 19 1 5 0 -59.391 0.000 0.000 0.000 0.150
C11 SI1 #1 C12 #10 H5 1 19 1 5 0 59.394 0.000 0.000 0.000 0.150
C11 SI1 #1 C12 #10 H6 1 19 1 5 0 179.996 0.000 0.000 0.000 0.150
C12 SI1 #1 C11 #9 H1 1 19 1 5 0 -59.283 0.000 0.000 0.000 0.150
C12 SI1 #1 C11 #9 H2 1 19 1 5 0 59.279 0.000 0.000 0.000 0.150
C12 SI1 #1 C11 #9 H3 1 19 1 5 0 -179.998 0.000 0.000 0.000 0.150
C21 SI20 #3 C22 #12 H10 1 19 1 5 0 -178.904 0.000 0.000 0.000 0.150
C21 SI20 #3 C22 #12 H11 1 19 1 5 0 -59.896 0.000 0.000 0.000 0.150
C21 SI20 #3 C22 #12 H12 1 19 1 5 0 59.114 0.000 0.000 0.000 0.150
C21 SI20 #3 C23 #13 H13 1 19 1 5 0 63.082 0.001 0.000 0.000 0.150
C21 SI20 #3 C23 #13 H14 1 19 1 5 0 -177.330 0.001 0.000 0.000 0.150
C21 SI20 #3 C23 #13 H15 1 19 1 5 0 -56.686 0.001 0.000 0.000 0.150
C22 SI20 #3 C21 #11 H7 1 19 1 5 0 55.555 0.002 0.000 0.000 0.150
C22 SI20 #3 C21 #11 H8 1 19 1 5 0 175.319 0.002 0.000 0.000 0.150
C22 SI20 #3 C21 #11 H9 1 19 1 5 0 -64.034 0.002 0.000 0.000 0.150
C22 SI20 #3 C23 #13 H13 1 19 1 5 0 -55.553 0.002 0.000 0.000 0.150
C22 SI20 #3 C23 #13 H14 1 19 1 5 0 64.036 0.002 0.000 0.000 0.150
C22 SI20 #3 C23 #13 H15 1 19 1 5 0 -175.320 0.002 0.000 0.000 0.150
C23 SI20 #3 C21 #11 H7 1 19 1 5 0 -63.079 0.001 0.000 0.000 0.150
C23 SI20 #3 C21 #11 H8 1 19 1 5 0 56.685 0.001 0.000 0.000 0.150
C23 SI20 #3 C21 #11 H9 1 19 1 5 0 177.332 0.001 0.000 0.000 0.150
C23 SI20 #3 C22 #12 H10 1 19 1 5 0 -59.109 0.000 0.000 0.000 0.150
C23 SI20 #3 C22 #12 H11 1 19 1 5 0 59.899 0.000 0.000 0.000 0.150
C23 SI20 #3 C22 #12 H12 1 19 1 5 0 178.909 0.000 0.000 0.000 0.150
C31 SI3 #2 C32 #15 H19 1 19 1 5 0 -59.391 0.000 0.000 0.000 0.150
C31 SI3 #2 C32 #15 H20 1 19 1 5 0 59.390 0.000 0.000 0.000 0.150
C31 SI3 #2 C32 #15 H21 1 19 1 5 0 -179.999 0.000 0.000 0.000 0.150
C32 SI3 #2 C31 #14 H16 1 19 1 5 0 -59.281 0.000 0.000 0.000 0.150
C32 SI3 #2 C31 #14 H17 1 19 1 5 0 59.285 0.000 0.000 0.000 0.150
C32 SI3 #2 C31 #14 H18 1 19 1 5 0 -179.998 0.000 0.000 0.000 0.150
C41 SI40 #4 C42 #17 H25 1 19 1 5 0 -175.317 0.002 0.000 0.000 0.150
C41 SI40 #4 C42 #17 H26 1 19 1 5 0 -55.552 0.002 0.000 0.000 0.150
C41 SI40 #4 C42 #17 H27 1 19 1 5 0 64.030 0.002 0.000 0.000 0.150
C41 SI40 #4 C43 #18 H28 1 19 1 5 0 55.550 0.002 0.000 0.000 0.150
C41 SI40 #4 C43 #18 H29 1 19 1 5 0 175.317 0.002 0.000 0.000 0.150
C41 SI40 #4 C43 #18 H30 1 19 1 5 0 -64.033 0.002 0.000 0.000 0.150
C42 SI40 #4 C41 #16 H22 1 19 1 5 0 59.898 0.000 0.000 0.000 0.150
C42 SI40 #4 C41 #16 H23 1 19 1 5 0 178.906 0.000 0.000 0.000 0.150
C42 SI40 #4 C41 #16 H24 1 19 1 5 0 -59.113 0.000 0.000 0.000 0.150
C42 SI40 #4 C43 #18 H28 1 19 1 5 0 -63.082 0.001 0.000 0.000 0.150
C42 SI40 #4 C43 #18 H29 1 19 1 5 0 56.684 0.001 0.000 0.000 0.150
C42 SI40 #4 C43 #18 H30 1 19 1 5 0 177.334 0.001 0.000 0.000 0.150
C43 SI40 #4 C41 #16 H22 1 19 1 5 0 -59.895 0.000 0.000 0.000 0.150
C43 SI40 #4 C41 #16 H23 1 19 1 5 0 59.113 0.000 0.000 0.000 0.150
C43 SI40 #4 C41 #16 H24 1 19 1 5 0 -178.907 0.000 0.000 0.000 0.150
C43 SI40 #4 C42 #17 H25 1 19 1 5 0 -56.683 0.001 0.000 0.000 0.150
C43 SI40 #4 C42 #17 H26 1 19 1 5 0 63.082 0.001 0.000 0.000 0.150
C43 SI40 #4 C42 #17 H27 1 19 1 5 0 -177.336 0.001 0.000 0.000 0.150
TOTAL TORSION STRAIN ENERGY = 4.2532
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-4.187 -0.579 45.701 -46.281 -3.853 0.246
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
SI40 #4 SI20 #3 6.138 -0.093 0.011 -0.104 6.744 4.835 0.251
CL2 #5 SI40 #4 5.478 -0.113 0.019 -0.132 -6.175 4.534 0.229
CL4 #6 SI20 #3 5.478 -0.113 0.019 -0.132 -6.175 4.534 0.229
CL4 #6 CL2 #5 3.520 0.277 1.740 -1.463 7.822 4.089 0.276
C2 #7 SI40 #4 4.510 -0.107 0.101 -0.208 -0.949 4.490 0.107
C2 #7 CL4 #6 3.561 0.010 0.605 -0.595 0.980 4.017 0.136
C4 #8 SI20 #3 4.510 -0.107 0.101 -0.208 -0.949 4.490 0.107
C4 #8 CL2 #5 3.561 0.010 0.605 -0.595 0.980 4.017 0.136
C11 #9 SI3 #2 3.721 0.320 1.044 -0.725 -2.057 4.490 0.107
C11 #9 SI20 #3 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C11 #9 SI40 #4 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C11 #9 CL2 #5 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C11 #9 CL4 #6 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C12 #10 SI3 #2 4.177 -0.077 0.265 -0.343 -1.835 4.490 0.107
C12 #10 SI20 #3 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C12 #10 SI40 #4 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C12 #10 CL2 #5 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C12 #10 CL4 #6 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C21 #11 SI1 #1 4.014 -0.012 0.431 -0.444 -1.909 4.490 0.107
C21 #11 SI3 #2 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C21 #11 CL2 #5 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C21 #11 C11 #9 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C21 #11 C12 #10 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
C22 #12 SI1 #1 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C22 #12 SI3 #2 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C22 #12 CL2 #5 4.591 -0.089 0.024 -0.113 1.253 4.017 0.136
C22 #12 C11 #9 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C23 #13 SI1 #1 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C23 #13 SI3 #2 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107
C23 #13 CL2 #5 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C31 #14 SI1 #1 3.721 0.320 1.044 -0.725 -2.057 4.490 0.107
C31 #14 SI20 #3 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C31 #14 SI40 #4 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C31 #14 CL2 #5 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C31 #14 CL4 #6 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C31 #14 C11 #9 3.981 -0.067 0.059 -0.126 0.534 3.938 0.068
C31 #14 C22 #12 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C31 #14 C23 #13 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C32 #15 SI1 #1 4.177 -0.077 0.265 -0.343 -1.835 4.490 0.107
C32 #15 SI20 #3 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C32 #15 SI40 #4 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C32 #15 CL2 #5 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C32 #15 CL4 #6 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C32 #15 C23 #13 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
C41 #16 SI1 #1 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C41 #16 SI3 #2 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C41 #16 CL4 #6 4.591 -0.089 0.024 -0.113 1.253 4.017 0.136
C41 #16 C11 #9 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C41 #16 C31 #14 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C42 #17 SI1 #1 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107
C42 #17 SI3 #2 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C42 #17 CL4 #6 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C42 #17 C11 #9 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C42 #17 C12 #10 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
C43 #18 SI1 #1 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C43 #18 SI3 #2 4.014 -0.013 0.431 -0.444 -1.909 4.490 0.107
C43 #18 CL4 #6 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C43 #18 C31 #14 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C43 #18 C32 #15 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
H1 #19 SI3 #2 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H1 #19 SI20 #3 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H1 #19 C2 #7 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H1 #19 C12 #10 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H1 #19 C21 #11 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H1 #19 C22 #12 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H2 #20 SI3 #2 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H2 #20 SI40 #4 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H2 #20 C4 #8 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H2 #20 C12 #10 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H2 #20 C41 #16 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H2 #20 C42 #17 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H3 #21 SI3 #2 3.535 0.113 0.347 -0.235 0.000 4.290 0.033
H3 #21 SI20 #3 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H3 #21 SI40 #4 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H3 #21 C2 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H3 #21 C4 #8 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H3 #21 C22 #12 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H3 #21 C31 #14 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028
H3 #21 C41 #16 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H4 #22 SI40 #4 4.327 -0.033 0.030 -0.063 0.000 4.290 0.033
H4 #22 CL4 #6 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H4 #22 C4 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H4 #22 C11 #9 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H4 #22 C42 #17 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H4 #22 H2 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H5 #23 SI20 #3 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033
H5 #23 CL2 #5 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H5 #23 C2 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H5 #23 C11 #9 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H5 #23 C21 #11 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H5 #23 H1 #19 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H6 #24 SI3 #2 4.301 -0.033 0.032 -0.066 0.000 4.290 0.033
H6 #24 CL2 #5 2.947 0.356 0.827 -0.470 0.000 3.713 0.053
H6 #24 CL4 #6 2.947 0.356 0.827 -0.470 0.000 3.713 0.053
H6 #24 C2 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H6 #24 C4 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H7 #25 C22 #12 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H7 #25 C23 #13 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H8 #26 SI1 #1 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H8 #26 CL2 #5 3.056 0.183 0.555 -0.373 0.000 3.713 0.053
H8 #26 C2 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H8 #26 C23 #13 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H9 #27 SI1 #1 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H9 #27 CL2 #5 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H9 #27 C2 #7 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H9 #27 C11 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H9 #27 C12 #10 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H9 #27 C22 #12 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H9 #27 H1 #19 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H9 #27 H5 #23 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #28 SI1 #1 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H10 #28 SI3 #2 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H10 #28 C2 #7 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H10 #28 C23 #13 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H10 #28 C31 #14 2.857 0.190 0.442 -0.251 0.000 3.599 0.028
H11 #29 C21 #11 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H11 #29 C23 #13 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H11 #29 H7 #25 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H12 #30 SI1 #1 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H12 #30 SI3 #2 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H12 #30 C2 #7 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H12 #30 C11 #9 2.857 0.190 0.442 -0.251 0.000 3.599 0.028
H12 #30 C21 #11 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H12 #30 H1 #19 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H12 #30 H3 #21 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H12 #30 H9 #27 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
H13 #31 C21 #11 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H13 #31 C22 #12 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H13 #31 H11 #29 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H14 #32 SI3 #2 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H14 #32 CL2 #5 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H14 #32 C2 #7 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H14 #32 C22 #12 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H14 #32 C31 #14 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H14 #32 C32 #15 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H14 #32 H10 #28 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
H15 #33 SI3 #2 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H15 #33 CL2 #5 3.056 0.183 0.555 -0.373 0.000 3.713 0.053
H15 #33 C2 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H15 #33 C21 #11 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H15 #33 H8 #26 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022
H16 #34 SI1 #1 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H16 #34 SI40 #4 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H16 #34 C4 #8 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H16 #34 C32 #15 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H16 #34 C41 #16 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H16 #34 C43 #18 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H17 #35 SI1 #1 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H17 #35 SI20 #3 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H17 #35 C2 #7 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H17 #35 C22 #12 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H17 #35 C23 #13 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H17 #35 C32 #15 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H17 #35 H10 #28 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H17 #35 H14 #32 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H18 #36 SI1 #1 3.535 0.113 0.347 -0.234 0.000 4.290 0.033
H18 #36 SI20 #3 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H18 #36 SI40 #4 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H18 #36 C2 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H18 #36 C4 #8 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H18 #36 C11 #9 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028
H18 #36 C22 #12 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H18 #36 C41 #16 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H18 #36 H3 #21 2.417 0.094 0.258 -0.164 0.000 2.970 0.022
H18 #36 H10 #28 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H19 #37 SI20 #3 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033
H19 #37 CL2 #5 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H19 #37 C2 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H19 #37 C23 #13 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H19 #37 C31 #14 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H19 #37 H14 #32 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H19 #37 H17 #35 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H20 #38 SI40 #4 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033
H20 #38 CL4 #6 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H20 #38 C4 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H20 #38 C31 #14 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H20 #38 C43 #18 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H20 #38 H16 #34 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H21 #39 SI1 #1 4.301 -0.033 0.032 -0.066 0.000 4.290 0.033
H21 #39 CL2 #5 2.947 0.356 0.827 -0.470 0.000 3.713 0.053
H21 #39 CL4 #6 2.947 0.356 0.826 -0.470 0.000 3.713 0.053
H21 #39 C2 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H21 #39 C4 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H22 #40 C42 #17 3.224 -0.004 0.111 -0.115 0.000 3.599 0.028
H22 #40 C43 #18 3.224 -0.004 0.111 -0.115 0.000 3.599 0.028
H23 #41 SI1 #1 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H23 #41 SI3 #2 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H23 #41 C4 #8 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H23 #41 C31 #14 2.857 0.190 0.442 -0.251 0.000 3.599 0.028
H23 #41 C43 #18 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H23 #41 H16 #34 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H23 #41 H18 #36 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H24 #42 SI1 #1 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H24 #42 SI3 #2 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H24 #42 C4 #8 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H24 #42 C11 #9 2.857 0.191 0.442 -0.251 0.000 3.599 0.028
H24 #42 C42 #17 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H24 #42 H2 #20 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H24 #42 H3 #21 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H25 #43 SI1 #1 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H25 #43 CL4 #6 3.056 0.183 0.555 -0.373 0.000 3.713 0.053
H25 #43 C4 #8 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H25 #43 C43 #18 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H26 #44 C41 #16 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H26 #44 C43 #18 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H26 #44 H22 #40 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H27 #45 SI1 #1 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H27 #45 CL4 #6 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H27 #45 C4 #8 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H27 #45 C11 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H27 #45 C12 #10 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H27 #45 C41 #16 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H27 #45 H2 #20 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H27 #45 H4 #22 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H27 #45 H24 #42 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
H28 #46 C41 #16 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H28 #46 C42 #17 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H28 #46 H22 #40 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H29 #47 SI3 #2 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H29 #47 CL4 #6 3.056 0.183 0.555 -0.373 0.000 3.713 0.053
H29 #47 C4 #8 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H29 #47 C42 #17 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H29 #47 H25 #43 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022
H30 #48 SI3 #2 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H30 #48 CL4 #6 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H30 #48 C4 #8 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H30 #48 C31 #14 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H30 #48 C32 #15 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H30 #48 C41 #16 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H30 #48 H16 #34 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H30 #48 H20 #38 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H30 #48 H23 #41 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-PYRIDINE-ONN-AZOXYCYANIDE 981051407
New Structure Name/Conformational Index: CIZWUD
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB
C6 #5 CB C7 #6 CSP N1 #7 NPYD N2 #8 N2OX
N3 #9 N=N N4 #10 NSP O1 #11 OXN H3 #12 HC
H4 #13 HC H5 #14 HC H6 #15 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37
C6 #5 37 C7 #6 4 N1 #7 38 N2 #8 67
N3 #9 9 N4 #10 42 O1 #11 32 H3 #12 5
H4 #13 5 H5 #14 5 H6 #15 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000
C6 #5 0.000 C7 #6 0.000 N1 #7 0.000 N2 #8 0.000
N3 #9 0.000 N4 #10 0.000 O1 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 0.282 C3 #2 -0.150 C4 #3 -0.150 C5 #4 -0.150
C6 #5 0.160 C7 #6 0.663 N1 #7 -0.620 N2 #8 0.868
N3 #9 -0.313 N4 #10 -0.557 O1 #11 -0.633 H3 #12 0.150
H4 #13 0.150 H5 #14 0.150 H6 #15 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 30.42558
Bond Stretching 1.75519
Angle Bending 2.60349
Out-of-Plane Bending 0.00000
Stretch-Bend 0.85573
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 37.83622
vdW Attraction -15.63855
Net vdW 22.19766
Electrostatic 3.01351
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 37 37 0 1.391 1.374 0.017 0.111 5.573
C2 #1 N1 #7 37 38 0 1.362 1.333 0.029 0.319 5.737
C2 #1 N2 #8 37 67 1 1.478 1.430 0.048 0.714 4.725
C3 #2 C4 #3 37 37 0 1.392 1.374 0.018 0.120 5.573
C3 #2 H3 #12 37 5 0 1.086 1.084 0.002 0.001 5.306
C4 #3 C5 #4 37 37 0 1.392 1.374 0.018 0.128 5.573
C4 #3 H4 #13 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #4 C6 #5 37 37 0 1.386 1.374 0.012 0.060 5.573
C5 #4 H5 #14 37 5 0 1.085 1.084 0.001 0.000 5.306
C6 #5 N1 #7 37 38 0 1.351 1.333 0.018 0.123 5.737
C6 #5 H6 #15 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #6 N3 #9 4 9 1 1.333 1.338 -0.005 0.012 7.041
C7 #6 N4 #10 4 42 0 1.160 1.160 0.000 0.000 16.582
N2 #8 N3 #9 67 9 0 1.269 1.258 0.011 0.053 6.752
N2 #8 O1 #11 67 32 0 1.283 1.269 0.014 0.107 7.926
TOTAL BOND STRAIN ENERGY = 1.7552
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 N1 37 37 38 0 123.893 126.139 -2.246 0.067 0.596
C3 C2 #1 N2 37 37 67 1 120.435 114.980 5.455 0.668 1.064
N1 C2 #1 N2 38 37 67 1 115.672 109.610 6.062 0.995 1.289
C2 C3 #2 C4 37 37 37 0 117.916 119.977 -2.061 0.063 0.669
C2 C3 #2 H3 37 37 5 0 121.537 120.571 0.966 0.011 0.563
C4 C3 #2 H3 37 37 5 0 120.547 120.571 -0.024 0.000 0.563
C3 C4 #3 C5 37 37 37 0 119.468 119.977 -0.509 0.004 0.669
C3 C4 #3 H4 37 37 5 0 120.250 120.571 -0.321 0.001 0.563
C5 C4 #3 H4 37 37 5 0 120.282 120.571 -0.289 0.001 0.563
C4 C5 #4 C6 37 37 37 0 118.539 119.977 -1.438 0.031 0.669
C4 C5 #4 H5 37 37 5 0 120.909 120.571 0.338 0.001 0.563
C6 C5 #4 H5 37 37 5 0 120.552 120.571 -0.019 0.000 0.563
C5 C6 #5 N1 37 37 38 0 123.745 126.139 -2.394 0.076 0.596
C5 C6 #5 H6 37 37 5 0 120.898 120.571 0.327 0.001 0.563
N1 C6 #5 H6 38 37 5 0 115.357 115.588 -0.231 0.001 0.693
N3 C7 #6 N4 9 4 42 1 176.925 180.000 -3.075 0.111 0.537
C2 N1 #7 C6 37 38 37 0 116.438 115.406 1.032 0.025 1.085
C2 N2 #8 N3 37 67 9 1 115.693 115.979 -0.286 0.002 1.186
C2 N2 #8 O1 37 67 32 1 118.518 120.019 -1.501 0.062 1.240
N3 N2 #8 O1 9 67 32 0 125.789 125.531 0.258 0.002 1.325
C7 N3 #9 N2 4 9 67 1 112.881 108.868 4.013 0.481 1.402
TOTAL ANGLE STRAIN ENERGY = 2.6035
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 N1 37 37 38 0 123.893 -2.246 0.017 0.040 -0.424
N1 C2 #1 C3 38 37 37 0 123.893 -2.246 0.029 0.075 -0.466
C3 C2 #1 N2 37 37 67 2 120.435 5.455 0.017 0.070 0.300
N2 C2 #1 C3 67 37 37 2 120.435 5.455 0.048 0.198 0.300
N1 C2 #1 N2 38 37 67 2 115.672 6.062 0.029 0.131 0.300
N2 C2 #1 N1 67 37 38 2 115.672 6.062 0.048 0.220 0.300
C2 C3 #2 C4 37 37 37 0 117.916 -2.061 0.017 0.036 -0.411
C4 C3 #2 C2 37 37 37 0 117.916 -2.061 0.018 0.037 -0.411
C2 C3 #2 H3 37 37 5 0 121.537 0.966 0.017 0.010 0.250
H3 C3 #2 C2 5 37 37 0 121.537 0.966 0.002 0.001 0.279
C4 C3 #2 H3 37 37 5 0 120.547 -0.024 0.018 0.000 0.250
H3 C3 #2 C4 5 37 37 0 120.547 -0.024 0.002 0.000 0.279
C3 C4 #3 C5 37 37 37 0 119.468 -0.509 0.018 0.009 -0.411
C5 C4 #3 C3 37 37 37 0 119.468 -0.509 0.018 0.010 -0.411
C3 C4 #3 H4 37 37 5 0 120.250 -0.321 0.018 -0.004 0.250
H4 C4 #3 C3 5 37 37 0 120.250 -0.321 0.003 -0.001 0.279
C5 C4 #3 H4 37 37 5 0 120.282 -0.289 0.018 -0.003 0.250
H4 C4 #3 C5 5 37 37 0 120.282 -0.289 0.003 -0.001 0.279
C4 C5 #4 C6 37 37 37 0 118.539 -1.438 0.018 0.027 -0.411
C6 C5 #4 C4 37 37 37 0 118.539 -1.438 0.012 0.018 -0.411
C4 C5 #4 H5 37 37 5 0 120.909 0.338 0.018 0.004 0.250
H5 C5 #4 C4 5 37 37 0 120.909 0.338 0.001 0.000 0.279
C6 C5 #4 H5 37 37 5 0 120.552 -0.019 0.012 0.000 0.250
H5 C5 #4 C6 5 37 37 0 120.552 -0.019 0.001 0.000 0.279
C5 C6 #5 N1 37 37 38 0 123.745 -2.394 0.012 0.031 -0.424
N1 C6 #5 C5 38 37 37 0 123.745 -2.394 0.018 0.049 -0.466
C5 C6 #5 H6 37 37 5 0 120.898 0.327 0.012 0.003 0.250
H6 C6 #5 C5 5 37 37 0 120.898 0.327 0.003 0.001 0.279
N1 C6 #5 H6 38 37 5 0 115.357 -0.231 0.018 -0.004 0.389
H6 C6 #5 N1 5 37 38 0 115.357 -0.231 0.003 0.000 0.267
C2 N1 #7 C6 37 38 37 0 116.438 1.032 0.029 -0.025 -0.342
C6 N1 #7 C2 37 38 37 0 116.438 1.032 0.018 -0.016 -0.342
C2 N2 #8 N3 37 67 9 2 115.693 -0.286 0.048 -0.010 0.300
N3 N2 #8 C2 9 67 37 2 115.693 -0.286 0.011 -0.002 0.300
C2 N2 #8 O1 37 67 32 2 118.518 -1.501 0.048 -0.054 0.300
O1 N2 #8 C2 32 67 37 2 118.518 -1.501 0.014 -0.016 0.300
N3 N2 #8 O1 9 67 32 0 125.789 0.258 0.011 0.002 0.300
O1 N2 #8 N3 32 67 9 0 125.789 0.258 0.014 0.003 0.300
C7 N3 #9 N2 4 9 67 1 112.881 4.013 -0.005 -0.014 0.300
N2 N3 #9 C7 67 9 4 1 112.881 4.013 0.011 0.032 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8557
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 N1 N2 #8 37 37 38 67 0.000 0.000 0.035
C3 C2 N2 N1 #7 37 37 67 38 0.000 0.000 0.035
N1 C2 N2 C3 #2 38 37 67 37 0.000 0.000 0.035
C2 C3 C4 H3 #12 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #3 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #1 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #13 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #4 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #2 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #14 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #5 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #3 37 37 5 37 0.000 0.000 0.015
C5 C6 N1 H6 #15 37 37 38 5 0.000 0.000 0.046
C5 C6 H6 N1 #7 37 37 5 38 0.000 0.000 0.046
N1 C6 H6 C5 #4 38 37 5 37 0.000 0.000 0.046
C2 N2 N3 O1 #11 37 67 9 32 0.000 0.000 0.070
C2 N2 O1 N3 #9 37 67 32 9 0.000 0.000 0.070
N3 N2 O1 C2 #1 9 67 32 37 0.000 0.000 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 C4 #3 C5 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C2 C3 #2 C4 #3 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C2 N1 #7 C6 #5 C5 37 38 37 37 0 0.004 0.000 0.000 7.000 0.000
C2 N1 #7 C6 #5 H6 37 38 37 5 0 180.000 0.000 0.000 7.000 0.000
C2 N2 #8 N3 #9 C7 37 67 9 4 0 180.000 0.000 0.000 12.000 0.000
C3 C2 #1 N1 #7 C6 37 37 38 37 0 -0.004 0.000 0.000 7.000 0.000
C3 C2 #1 N2 #8 N3 37 37 67 9 1 -180.000 0.000 0.000 1.800 0.000
C3 C2 #1 N2 #8 O1 37 37 67 32 1 0.006 0.000 0.000 1.800 0.000
C3 C4 #3 C5 #4 C6 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000
C3 C4 #3 C5 #4 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 N1 37 37 37 38 0 0.004 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 N2 37 37 37 67 0 179.999 0.000 0.000 7.000 0.000
C4 C5 #4 C6 #5 N1 37 37 37 38 0 -0.005 0.000 0.000 7.000 0.000
C4 C5 #4 C6 #5 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C5 C4 #3 C3 #2 H3 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C6 C5 #4 C4 #3 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C6 N1 #7 C2 #1 N2 37 38 37 67 0 -179.999 0.000 0.000 7.000 0.000
C7 N3 #9 N2 #8 O1 4 9 67 32 0 -0.006 0.000 0.000 12.000 0.000
N1 C2 #1 C3 #2 H3 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
N1 C2 #1 N2 #8 N3 38 37 67 9 1 -0.004 0.000 0.000 1.800 0.000
N1 C2 #1 N2 #8 O1 38 37 67 32 1 -179.999 0.000 0.000 1.800 0.000
N1 C6 #5 C5 #4 H5 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
N2 C2 #1 C3 #2 H3 67 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H3 C3 #2 C4 #3 H4 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H4 C4 #3 C5 #4 H5 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000
H5 C5 #4 C6 #5 H6 5 37 37 5 0 0.008 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.211 22.198 37.836 -15.639 3.014 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #4 C2 #1 2.728 4.984 7.144 -2.160 -3.793 4.193 0.068
C6 #5 C3 #2 2.739 4.795 6.898 -2.104 -2.143 4.193 0.068
C7 #6 C2 #1 3.528 0.124 0.528 -0.404 13.015 4.174 0.068
C7 #6 C3 #2 4.659 -0.050 0.016 -0.066 -7.015 4.174 0.068
N1 #7 C4 #3 2.803 2.251 3.539 -1.288 8.117 3.995 0.065
N1 #7 C7 #6 3.952 -0.066 0.070 -0.136 -34.110 3.971 0.066
N2 #8 C4 #3 3.750 -0.048 0.169 -0.217 -8.534 4.035 0.067
N2 #8 C5 #4 4.205 -0.063 0.039 -0.103 -10.161 4.035 0.067
N2 #8 C6 #5 3.638 -0.019 0.245 -0.264 9.378 4.035 0.067
N3 #9 C3 #2 3.599 -0.012 0.259 -0.271 3.204 4.015 0.066
N3 #9 C6 #5 3.970 -0.066 0.077 -0.143 -4.137 4.015 0.066
N3 #9 N1 #7 2.619 2.705 4.198 -1.494 18.106 3.762 0.072
N4 #10 C2 #1 4.648 -0.044 0.011 -0.055 -11.105 4.055 0.068
N4 #10 N2 #8 3.229 0.180 0.645 -0.465 -36.732 3.866 0.072
O1 #11 C3 #2 2.796 2.042 3.251 -1.209 8.309 3.955 0.064
O1 #11 C4 #3 4.185 -0.058 0.031 -0.089 7.444 3.955 0.064
O1 #11 C7 #6 2.544 5.002 7.140 -2.138 -40.298 3.930 0.065
O1 #11 N1 #7 3.568 -0.071 0.109 -0.181 27.018 3.680 0.074
O1 #11 N4 #10 3.284 0.040 0.392 -0.352 35.122 3.767 0.072
H3 #12 C5 #4 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #12 C6 #5 3.825 -0.024 0.022 -0.047 2.057 3.793 0.025
H3 #12 N1 #7 3.408 -0.032 0.037 -0.069 -6.698 3.450 0.032
H3 #12 N2 #8 2.730 0.305 0.625 -0.320 11.664 3.526 0.030
H3 #12 O1 #11 2.507 0.593 1.059 -0.466 -12.333 3.368 0.034
H4 #13 C2 #1 3.378 -0.001 0.104 -0.105 3.073 3.793 0.025
H4 #13 C6 #5 3.380 -0.001 0.103 -0.104 1.743 3.793 0.025
H4 #13 H3 #12 2.491 0.049 0.184 -0.135 2.205 2.970 0.022
H5 #14 C2 #1 3.812 -0.025 0.023 -0.048 3.637 3.793 0.025
H5 #14 C3 #2 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H5 #14 N1 #7 3.385 -0.032 0.041 -0.072 -6.743 3.450 0.032
H5 #14 H4 #13 2.498 0.045 0.178 -0.133 2.200 2.970 0.022
H6 #15 C2 #1 3.273 0.023 0.151 -0.128 3.170 3.793 0.025
H6 #15 C3 #2 3.825 -0.024 0.022 -0.046 -1.928 3.793 0.025
H6 #15 C4 #3 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025
H6 #15 H5 #14 2.496 0.046 0.180 -0.134 2.201 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-DIMETHYLAMINO-3-METHYLTHIO-2-PHENYLACRYLONITRILE 981051407
New Structure Name/Conformational Index: CIZYEP
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C1 #2 CSP C2 #3 C=C C3 #4 C=C
C7 #5 CB C8 #6 CB C9 #7 CB C10 #8 CB
C11 #9 CB C12 #10 CB C4 #11 CR C5 #12 CR
C6 #13 CR N2 #14 NC=C N1 #15 NSP H8 #16 HC
H9 #17 HC H10 #18 HC H11 #19 HC H12 #20 HC
H41 #21 HC H42 #22 HC H43 #23 HC H51 #24 HC
H52 #25 HC H53 #26 HC H61 #27 HC H62 #28 HC
H63 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C1 #2 4 C2 #3 2 C3 #4 2
C7 #5 37 C8 #6 37 C9 #7 37 C10 #8 37
C11 #9 37 C12 #10 37 C4 #11 1 C5 #12 1
C6 #13 1 N2 #14 40 N1 #15 42 H8 #16 5
H9 #17 5 H10 #18 5 H11 #19 5 H12 #20 5
H41 #21 5 H42 #22 5 H43 #23 5 H51 #24 5
H52 #25 5 H53 #26 5 H61 #27 5 H62 #28 5
H63 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C7 #5 0.000 C8 #6 0.000 C9 #7 0.000 C10 #8 0.000
C11 #9 0.000 C12 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 N2 #14 0.000 N1 #15 0.000 H8 #16 0.000
H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H12 #20 0.000
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000
H63 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.331 C1 #2 0.492 C2 #3 0.037 C3 #4 0.201
C7 #5 0.028 C8 #6 -0.150 C9 #7 -0.150 C10 #8 -0.150
C11 #9 -0.150 C12 #10 -0.150 C4 #11 0.230 C5 #12 0.369
C6 #13 0.369 N2 #14 -0.838 N1 #15 -0.557 H8 #16 0.150
H9 #17 0.150 H10 #18 0.150 H11 #19 0.150 H12 #20 0.150
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000
H63 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 47.66783
Bond Stretching 4.92180
Angle Bending 4.56756
Out-of-Plane Bending -0.08727
Stretch-Bend -1.56242
Bond Torsion
Rotatable Bonds 17.28267
Ring Bonds 0.01473
Total Torsion 17.29740
Nonbonded
vdW Repulsion 62.57225
vdW Attraction -34.19549
Net vdW 28.37676
Electrostatic -5.84600
RMS gradient = 3.21E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C3 #4 15 2 0 1.789 1.720 0.069 1.178 3.896
S1 #1 C4 #11 15 1 0 1.808 1.805 0.003 0.003 2.893
C1 #2 C2 #3 4 2 1 1.435 1.415 0.020 0.164 5.657
C1 #2 N1 #15 4 42 0 1.162 1.160 0.002 0.004 16.582
C2 #3 C3 #4 2 2 0 1.367 1.333 0.034 0.721 9.505
C2 #3 C7 #5 2 37 1 1.485 1.449 0.036 0.444 5.007
C3 #4 N2 #14 2 40 0 1.414 1.370 0.044 0.765 6.110
C7 #5 C8 #6 37 37 0 1.404 1.374 0.030 0.331 5.573
C7 #5 C12 #10 37 37 0 1.404 1.374 0.030 0.338 5.573
C8 #6 C9 #7 37 37 0 1.396 1.374 0.022 0.189 5.573
C8 #6 H8 #16 37 5 0 1.088 1.084 0.004 0.007 5.306
C9 #7 C10 #8 37 37 0 1.393 1.374 0.019 0.146 5.573
C9 #7 H9 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #8 C11 #9 37 37 0 1.394 1.374 0.020 0.150 5.573
C10 #8 H10 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #9 C12 #10 37 37 0 1.397 1.374 0.023 0.198 5.573
C11 #9 H11 #19 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #10 H12 #20 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #11 H41 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #11 H42 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #11 H43 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 N2 #14 1 40 0 1.466 1.446 0.020 0.139 4.922
C5 #12 H51 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #12 H52 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #12 H53 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #13 N2 #14 1 40 0 1.464 1.446 0.018 0.116 4.922
C6 #13 H61 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #13 H62 #28 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #13 H63 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 4.9218
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 S1 #1 C4 2 15 1 0 98.748 97.853 0.895 0.023 1.321
C2 C1 #2 N1 2 4 42 1 177.720 180.000 -2.280 0.054 0.474
C1 C2 #3 C3 4 2 2 1 122.613 121.053 1.560 0.048 0.902
C1 C2 #3 C7 4 2 37 2 115.226 121.093 -5.867 0.679 0.864
C3 C2 #3 C7 2 2 37 1 122.144 117.508 4.636 0.273 0.598
S1 C3 #4 C2 15 2 2 0 117.521 121.553 -4.032 0.341 0.931
S1 C3 #4 N2 15 2 40 0 118.627 128.924 -10.297 2.230 0.895
C2 C3 #4 N2 2 2 40 0 123.836 126.830 -2.994 0.155 0.773
C2 C7 #5 C8 2 37 37 1 120.679 119.695 0.984 0.015 0.712
C2 C7 #5 C12 2 37 37 1 120.489 119.695 0.794 0.010 0.712
C8 C7 #5 C12 37 37 37 0 118.811 119.977 -1.166 0.020 0.669
C7 C8 #6 C9 37 37 37 0 120.577 119.977 0.600 0.005 0.669
C7 C8 #6 H8 37 37 5 0 120.225 120.571 -0.346 0.001 0.563
C9 C8 #6 H8 37 37 5 0 119.198 120.571 -1.373 0.024 0.563
C8 C9 #7 C10 37 37 37 0 120.035 119.977 0.058 0.000 0.669
C8 C9 #7 H9 37 37 5 0 119.903 120.571 -0.668 0.006 0.563
C10 C9 #7 H9 37 37 5 0 120.062 120.571 -0.509 0.003 0.563
C9 C10 #8 C11 37 37 37 0 119.999 119.977 0.022 0.000 0.669
C9 C10 #8 H10 37 37 5 0 119.990 120.571 -0.581 0.004 0.563
C11 C10 #8 H10 37 37 5 0 120.011 120.571 -0.560 0.004 0.563
C10 C11 #9 C12 37 37 37 0 120.086 119.977 0.109 0.000 0.669
C10 C11 #9 H11 37 37 5 0 119.962 120.571 -0.609 0.005 0.563
C12 C11 #9 H11 37 37 5 0 119.951 120.571 -0.620 0.005 0.563
C7 C12 #10 C11 37 37 37 0 120.488 119.977 0.511 0.004 0.669
C7 C12 #10 H12 37 37 5 0 120.652 120.571 0.081 0.000 0.563
C11 C12 #10 H12 37 37 5 0 118.859 120.571 -1.712 0.037 0.563
S1 C4 #11 H41 15 1 5 0 110.560 109.609 0.951 0.011 0.576
S1 C4 #11 H42 15 1 5 0 109.229 109.609 -0.380 0.002 0.576
S1 C4 #11 H43 15 1 5 0 110.682 109.609 1.073 0.014 0.576
H41 C4 #11 H42 5 1 5 0 108.540 108.836 -0.296 0.001 0.516
H41 C4 #11 H43 5 1 5 0 109.275 108.836 0.439 0.002 0.516
H42 C4 #11 H43 5 1 5 0 108.501 108.836 -0.335 0.001 0.516
N2 C5 #12 H51 40 1 5 0 112.366 109.870 2.496 0.096 0.719
N2 C5 #12 H52 40 1 5 0 110.489 109.870 0.619 0.006 0.719
N2 C5 #12 H53 40 1 5 0 110.078 109.870 0.208 0.001 0.719
H51 C5 #12 H52 5 1 5 0 106.659 108.836 -2.177 0.054 0.516
H51 C5 #12 H53 5 1 5 0 108.907 108.836 0.071 0.000 0.516
H52 C5 #12 H53 5 1 5 0 108.199 108.836 -0.637 0.005 0.516
N2 C6 #13 H61 40 1 5 0 111.126 109.870 1.256 0.025 0.719
N2 C6 #13 H62 40 1 5 0 110.439 109.870 0.569 0.005 0.719
N2 C6 #13 H63 40 1 5 0 110.842 109.870 0.972 0.015 0.719
H61 C6 #13 H62 5 1 5 0 106.926 108.836 -1.910 0.042 0.516
H61 C6 #13 H63 5 1 5 0 109.195 108.836 0.359 0.001 0.516
H62 C6 #13 H63 5 1 5 0 108.187 108.836 -0.649 0.005 0.516
C3 N2 #14 C5 2 40 1 0 121.655 118.873 2.782 0.166 0.998
C3 N2 #14 C6 2 40 1 0 121.695 118.873 2.822 0.171 0.998
C5 N2 #14 C6 1 40 1 0 113.686 113.703 -0.017 0.000 1.064
TOTAL ANGLE STRAIN ENERGY = 4.5676
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 S1 #1 C4 2 15 1 0 98.748 0.895 0.069 0.047 0.300
C4 S1 #1 C3 1 15 2 0 98.748 0.895 0.003 0.002 0.300
C1 C2 #3 C3 4 2 2 2 122.613 1.560 0.020 0.024 0.300
C3 C2 #3 C1 2 2 4 2 122.613 1.560 0.034 0.039 0.300
C1 C2 #3 C7 4 2 37 3 115.226 -5.867 0.020 -0.090 0.300
C7 C2 #3 C1 37 2 4 3 115.226 -5.867 0.036 -0.161 0.300
C3 C2 #3 C7 2 2 37 2 122.144 4.636 0.034 0.056 0.143
C7 C2 #3 C3 37 2 2 2 122.144 4.636 0.036 0.073 0.172
S1 C3 #4 C2 15 2 2 0 117.521 -4.032 0.069 -0.351 0.500
C2 C3 #4 S1 2 2 15 0 117.521 -4.032 0.034 -0.102 0.300
S1 C3 #4 N2 15 2 40 0 118.627 -10.297 0.069 -0.897 0.500
N2 C3 #4 S1 40 2 15 0 118.627 -10.297 0.044 -0.338 0.300
C2 C3 #4 N2 2 2 40 0 123.836 -2.994 0.034 -0.073 0.289
N2 C3 #4 C2 40 2 2 0 123.836 -2.994 0.044 -0.128 0.390
C2 C7 #5 C8 2 37 37 1 120.679 0.984 0.036 0.029 0.321
C8 C7 #5 C2 37 37 2 1 120.679 0.984 0.030 0.017 0.235
C2 C7 #5 C12 2 37 37 1 120.489 0.794 0.036 0.023 0.321
C12 C7 #5 C2 37 37 2 1 120.489 0.794 0.030 0.014 0.235
C8 C7 #5 C12 37 37 37 0 118.811 -1.166 0.030 0.036 -0.411
C12 C7 #5 C8 37 37 37 0 118.811 -1.166 0.030 0.036 -0.411
C7 C8 #6 C9 37 37 37 0 120.577 0.600 0.030 -0.018 -0.411
C9 C8 #6 C7 37 37 37 0 120.577 0.600 0.022 -0.014 -0.411
C7 C8 #6 H8 37 37 5 0 120.225 -0.346 0.030 -0.006 0.250
H8 C8 #6 C7 5 37 37 0 120.225 -0.346 0.004 -0.001 0.279
C9 C8 #6 H8 37 37 5 0 119.198 -1.373 0.022 -0.019 0.250
H8 C8 #6 C9 5 37 37 0 119.198 -1.373 0.004 -0.004 0.279
C8 C9 #7 C10 37 37 37 0 120.035 0.058 0.022 -0.001 -0.411
C10 C9 #7 C8 37 37 37 0 120.035 0.058 0.019 -0.001 -0.411
C8 C9 #7 H9 37 37 5 0 119.903 -0.668 0.022 -0.009 0.250
H9 C9 #7 C8 5 37 37 0 119.903 -0.668 0.003 -0.001 0.279
C10 C9 #7 H9 37 37 5 0 120.062 -0.509 0.019 -0.006 0.250
H9 C9 #7 C10 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279
C9 C10 #8 C11 37 37 37 0 119.999 0.022 0.019 0.000 -0.411
C11 C10 #8 C9 37 37 37 0 119.999 0.022 0.020 0.000 -0.411
C9 C10 #8 H10 37 37 5 0 119.990 -0.581 0.019 -0.007 0.250
H10 C10 #8 C9 5 37 37 0 119.990 -0.581 0.003 -0.001 0.279
C11 C10 #8 H10 37 37 5 0 120.011 -0.560 0.020 -0.007 0.250
H10 C10 #8 C11 5 37 37 0 120.011 -0.560 0.003 -0.001 0.279
C10 C11 #9 C12 37 37 37 0 120.086 0.109 0.020 -0.002 -0.411
C12 C11 #9 C10 37 37 37 0 120.086 0.109 0.023 -0.003 -0.411
C10 C11 #9 H11 37 37 5 0 119.962 -0.609 0.020 -0.008 0.250
H11 C11 #9 C10 5 37 37 0 119.962 -0.609 0.003 -0.001 0.279
C12 C11 #9 H11 37 37 5 0 119.951 -0.620 0.023 -0.009 0.250
H11 C11 #9 C12 5 37 37 0 119.951 -0.620 0.003 -0.001 0.279
C7 C12 #10 C11 37 37 37 0 120.488 0.511 0.030 -0.016 -0.411
C11 C12 #10 C7 37 37 37 0 120.488 0.511 0.023 -0.012 -0.411
C7 C12 #10 H12 37 37 5 0 120.652 0.081 0.030 0.002 0.250
H12 C12 #10 C7 5 37 37 0 120.652 0.081 0.004 0.000 0.279
C11 C12 #10 H12 37 37 5 0 118.859 -1.712 0.023 -0.024 0.250
H12 C12 #10 C11 5 37 37 0 118.859 -1.712 0.004 -0.005 0.279
S1 C4 #11 H41 15 1 5 0 110.560 0.951 0.003 0.002 0.255
H41 C4 #11 S1 5 1 15 0 110.560 0.951 0.001 0.000 0.018
S1 C4 #11 H42 15 1 5 0 109.229 -0.380 0.003 -0.001 0.255
H42 C4 #11 S1 5 1 15 0 109.229 -0.380 0.000 0.000 0.018
S1 C4 #11 H43 15 1 5 0 110.682 1.073 0.003 0.002 0.255
H43 C4 #11 S1 5 1 15 0 110.682 1.073 0.000 0.000 0.018
H41 C4 #11 H42 5 1 5 0 108.540 -0.296 0.001 0.000 0.115
H42 C4 #11 H41 5 1 5 0 108.540 -0.296 0.000 0.000 0.115
H41 C4 #11 H43 5 1 5 0 109.275 0.439 0.001 0.000 0.115
H43 C4 #11 H41 5 1 5 0 109.275 0.439 0.000 0.000 0.115
H42 C4 #11 H43 5 1 5 0 108.501 -0.335 0.000 0.000 0.115
H43 C4 #11 H42 5 1 5 0 108.501 -0.335 0.000 0.000 0.115
N2 C5 #12 H51 40 1 5 0 112.366 2.496 0.020 0.042 0.335
H51 C5 #12 N2 5 1 40 0 112.366 2.496 0.002 0.000 0.023
N2 C5 #12 H52 40 1 5 0 110.489 0.619 0.020 0.011 0.335
H52 C5 #12 N2 5 1 40 0 110.489 0.619 0.003 0.000 0.023
N2 C5 #12 H53 40 1 5 0 110.078 0.208 0.020 0.004 0.335
H53 C5 #12 N2 5 1 40 0 110.078 0.208 0.001 0.000 0.023
H51 C5 #12 H52 5 1 5 0 106.659 -2.177 0.002 -0.001 0.115
H52 C5 #12 H51 5 1 5 0 106.659 -2.177 0.003 -0.002 0.115
H51 C5 #12 H53 5 1 5 0 108.907 0.071 0.002 0.000 0.115
H53 C5 #12 H51 5 1 5 0 108.907 0.071 0.001 0.000 0.115
H52 C5 #12 H53 5 1 5 0 108.199 -0.637 0.003 -0.001 0.115
H53 C5 #12 H52 5 1 5 0 108.199 -0.637 0.001 0.000 0.115
N2 C6 #13 H61 40 1 5 0 111.126 1.256 0.018 0.019 0.335
H61 C6 #13 N2 5 1 40 0 111.126 1.256 0.002 0.000 0.023
N2 C6 #13 H62 40 1 5 0 110.439 0.569 0.018 0.009 0.335
H62 C6 #13 N2 5 1 40 0 110.439 0.569 0.003 0.000 0.023
N2 C6 #13 H63 40 1 5 0 110.842 0.972 0.018 0.015 0.335
H63 C6 #13 N2 5 1 40 0 110.842 0.972 0.002 0.000 0.023
H61 C6 #13 H62 5 1 5 0 106.926 -1.910 0.002 -0.001 0.115
H62 C6 #13 H61 5 1 5 0 106.926 -1.910 0.003 -0.002 0.115
H61 C6 #13 H63 5 1 5 0 109.195 0.359 0.002 0.000 0.115
H63 C6 #13 H61 5 1 5 0 109.195 0.359 0.002 0.000 0.115
H62 C6 #13 H63 5 1 5 0 108.187 -0.649 0.003 -0.001 0.115
H63 C6 #13 H62 5 1 5 0 108.187 -0.649 0.002 0.000 0.115
C3 N2 #14 C5 2 40 1 0 121.655 2.782 0.044 0.091 0.300
C5 N2 #14 C3 1 40 2 0 121.655 2.782 0.020 0.042 0.300
C3 N2 #14 C6 2 40 1 0 121.695 2.822 0.044 0.093 0.300
C6 N2 #14 C3 1 40 2 0 121.695 2.822 0.018 0.039 0.300
C5 N2 #14 C6 1 40 1 0 113.686 -0.017 0.020 0.000 0.300
C6 N2 #14 C5 1 40 1 0 113.686 -0.017 0.018 0.000 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -1.5624
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C2 C3 C7 #5 4 2 2 37 -1.323 0.001 0.020
C1 C2 C7 C3 #4 4 2 37 2 1.231 0.001 0.020
C3 C2 C7 C1 #2 2 2 37 4 -1.316 0.001 0.020
S1 C3 C2 N2 #14 15 2 2 40 1.207 0.001 0.020
S1 C3 N2 C2 #3 15 2 40 2 -1.219 0.001 0.020
C2 C3 N2 S1 #1 2 2 40 15 1.288 0.001 0.020
C2 C7 C8 C12 #10 2 37 37 37 -1.477 0.001 0.031
C2 C7 C12 C8 #6 2 37 37 37 1.474 0.001 0.031
C8 C7 C12 C2 #3 37 37 37 2 -1.449 0.001 0.031
C7 C8 C9 H8 #16 37 37 37 5 -0.290 0.000 0.015
C7 C8 H8 C9 #7 37 37 5 37 0.289 0.000 0.015
C9 C8 H8 C7 #5 37 37 5 37 -0.286 0.000 0.015
C8 C9 C10 H9 #17 37 37 37 5 0.202 0.000 0.015
C8 C9 H9 C10 #8 37 37 5 37 -0.201 0.000 0.015
C10 C9 H9 C8 #6 37 37 5 37 0.202 0.000 0.015
C9 C10 C11 H10 #18 37 37 37 5 0.328 0.000 0.015
C9 C10 H10 C11 #9 37 37 5 37 -0.328 0.000 0.015
C11 C10 H10 C9 #7 37 37 5 37 0.328 0.000 0.015
C10 C11 C12 H11 #19 37 37 37 5 0.321 0.000 0.015
C10 C11 H11 C12 #10 37 37 5 37 -0.321 0.000 0.015
C12 C11 H11 C10 #8 37 37 5 37 0.321 0.000 0.015
C7 C12 C11 H12 #20 37 37 37 5 0.000 0.000 0.015
C7 C12 H12 C11 #9 37 37 5 37 0.000 0.000 0.015
C11 C12 H12 C7 #5 37 37 5 37 0.000 0.000 0.015
C3 N2 C5 C6 #13 2 40 1 1 -17.514 -0.034 -0.005
C3 N2 C6 C5 #12 2 40 1 1 17.522 -0.034 -0.005
C5 N2 C6 C3 #4 1 40 1 2 -16.244 -0.029 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0873
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C3 #4 C2 #3 C1 15 2 2 4 0 3.875 0.055 0.000 12.000 0.000
S1 C3 #4 C2 #3 C7 15 2 2 37 0 -174.563 0.108 0.000 12.000 0.000
S1 C3 #4 N2 #14 C5 15 2 40 1 0 -126.789 2.373 0.000 3.700 0.000
S1 C3 #4 N2 #14 C6 15 2 40 1 0 32.498 1.068 0.000 3.700 0.000
C1 C2 #3 C3 #4 N2 4 2 2 40 0 -177.578 0.021 0.000 12.000 0.000
C1 C2 #3 C7 #5 C8 4 2 37 37 1 -116.825 1.593 0.000 2.000 0.000
C1 C2 #3 C7 #5 C12 4 2 37 37 1 61.462 1.544 0.000 2.000 0.000
C2 C3 #4 S1 #1 C4 2 2 15 1 0 -104.120 1.338 0.000 1.423 0.000
C2 C3 #4 N2 #14 C5 2 2 40 1 0 54.679 2.463 0.000 3.700 0.000
C2 C3 #4 N2 #14 C6 2 2 40 1 0 -146.034 1.155 0.000 3.700 0.000
C2 C7 #5 C8 #6 C9 2 37 37 37 0 179.124 0.002 0.000 7.000 0.000
C2 C7 #5 C8 #6 H8 2 37 37 5 0 -1.212 0.003 0.000 7.000 0.000
C2 C7 #5 C12 #10 C11 2 37 37 37 0 -179.098 0.002 0.000 7.000 0.000
C2 C7 #5 C12 #10 H12 2 37 37 5 0 0.953 0.002 0.000 7.000 0.000
C3 S1 #1 C4 #11 H41 2 15 1 5 0 59.392 0.000 0.000 0.000 0.400
C3 S1 #1 C4 #11 H42 2 15 1 5 0 178.764 0.000 0.000 0.000 0.400
C3 S1 #1 C4 #11 H43 2 15 1 5 0 -61.836 0.001 0.000 0.000 0.400
C3 C2 #3 C7 #5 C8 2 2 37 37 1 61.721 1.197 0.000 1.542 0.434
C3 C2 #3 C7 #5 C12 2 2 37 37 1 -119.993 1.591 0.000 1.542 0.434
C3 N2 #14 C5 #12 H51 2 40 1 5 0 4.129 0.247 0.000 0.000 0.250
C3 N2 #14 C5 #12 H52 2 40 1 5 0 123.121 0.248 0.000 0.000 0.250
C3 N2 #14 C5 #12 H53 2 40 1 5 0 -117.436 0.249 0.000 0.000 0.250
C3 N2 #14 C6 #13 H61 2 40 1 5 0 40.013 0.062 0.000 0.000 0.250
C3 N2 #14 C6 #13 H62 2 40 1 5 0 158.508 0.071 0.000 0.000 0.250
C3 N2 #14 C6 #13 H63 2 40 1 5 0 -81.605 0.072 0.000 0.000 0.250
C7 C2 #3 C3 #4 N2 37 2 2 40 0 3.984 0.058 0.000 12.000 0.000
C7 C8 #6 C9 #7 C10 37 37 37 37 0 -0.373 0.000 0.000 7.000 0.000
C7 C8 #6 C9 #7 H9 37 37 37 5 0 179.859 0.000 0.000 7.000 0.000
C7 C12 #10 C11 #9 C10 37 37 37 37 0 0.317 0.000 0.000 7.000 0.000
C7 C12 #10 C11 #9 H11 37 37 37 5 0 179.946 0.000 0.000 7.000 0.000
C8 C7 #5 C12 #10 C11 37 37 37 37 0 -0.781 0.001 0.000 7.000 0.000
C8 C7 #5 C12 #10 H12 37 37 37 5 0 179.271 0.001 0.000 7.000 0.000
C8 C9 #7 C10 #8 C11 37 37 37 37 0 -0.105 0.000 0.000 7.000 0.000
C8 C9 #7 C10 #8 H10 37 37 37 5 0 -179.727 0.000 0.000 7.000 0.000
C9 C8 #6 C7 #5 C12 37 37 37 37 0 0.809 0.001 0.000 7.000 0.000
C9 C10 #8 C11 #9 C12 37 37 37 37 0 0.133 0.000 0.000 7.000 0.000
C9 C10 #8 C11 #9 H11 37 37 37 5 0 -179.496 0.001 0.000 7.000 0.000
C10 C9 #7 C8 #6 H8 37 37 37 5 0 179.959 0.000 0.000 7.000 0.000
C10 C11 #9 C12 #10 H12 37 37 37 5 0 -179.734 0.000 0.000 7.000 0.000
C11 C10 #8 C9 #7 H9 37 37 37 5 0 179.662 0.000 0.000 7.000 0.000
C12 C7 #5 C8 #6 H8 37 37 37 5 0 -179.527 0.000 0.000 7.000 0.000
C12 C11 #9 C10 #8 H10 37 37 37 5 0 179.755 0.000 0.000 7.000 0.000
C4 S1 #1 C3 #4 N2 1 15 2 40 0 77.255 1.354 0.000 1.423 0.000
C5 N2 #14 C6 #13 H61 1 40 1 5 0 -159.181 0.067 0.000 0.000 0.250
C5 N2 #14 C6 #13 H62 1 40 1 5 0 -40.686 0.059 0.000 0.000 0.250
C5 N2 #14 C6 #13 H63 1 40 1 5 0 79.201 0.058 0.000 0.000 0.250
C6 N2 #14 C5 #12 H51 1 40 1 5 0 -156.685 0.082 0.000 0.000 0.250
C6 N2 #14 C5 #12 H52 1 40 1 5 0 -37.694 0.076 0.000 0.000 0.250
C6 N2 #14 C5 #12 H53 1 40 1 5 0 81.749 0.073 0.000 0.000 0.250
H8 C8 #6 C9 #7 H9 5 37 37 5 0 0.192 0.000 0.000 7.000 0.000
H9 C9 #7 C10 #8 H10 5 37 37 5 0 0.040 0.000 0.000 7.000 0.000
H10 C10 #8 C11 #9 H11 5 37 37 5 0 0.126 0.000 0.000 7.000 0.000
H11 C11 #9 C12 #10 H12 5 37 37 5 0 -0.104 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 17.2974
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
39.813 28.377 62.572 -34.195 -5.846 17.283
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #2 S1 #1 2.992 4.629 7.267 -2.638 -13.334 4.268 0.133
C7 #5 S1 #1 4.120 -0.126 0.220 -0.346 -0.561 4.286 0.134
C8 #6 S1 #1 4.814 -0.095 0.029 -0.125 3.389 4.286 0.134
C8 #6 C1 #2 3.532 0.121 0.522 -0.402 -5.133 4.174 0.068
C8 #6 C3 #4 3.170 0.949 1.779 -0.830 -2.332 4.193 0.068
C9 #7 C1 #2 4.715 -0.047 0.014 -0.061 -5.145 4.174 0.068
C9 #7 C2 #3 3.794 -0.024 0.236 -0.260 -0.356 4.193 0.068
C9 #7 C3 #4 4.496 -0.058 0.028 -0.086 -2.203 4.193 0.068
C10 #8 C2 #3 4.293 -0.066 0.050 -0.116 -0.420 4.193 0.068
C10 #8 C7 #5 2.808 3.786 5.585 -1.799 -0.371 4.193 0.068
C11 #9 C1 #2 4.393 -0.062 0.035 -0.097 -5.517 4.174 0.068
C11 #9 C2 #3 3.792 -0.023 0.238 -0.261 -0.356 4.193 0.068
C11 #9 C3 #4 4.787 -0.045 0.012 -0.057 -2.070 4.193 0.068
C11 #9 C8 #6 2.789 4.038 5.914 -1.876 1.974 4.193 0.068
C12 #10 S1 #1 5.116 -0.070 0.013 -0.083 3.191 4.286 0.134
C12 #10 C1 #2 3.089 1.252 2.202 -0.950 -5.857 4.174 0.068
C12 #10 C3 #4 3.572 0.099 0.484 -0.385 -2.073 4.193 0.068
C12 #10 C9 #7 2.791 4.018 5.888 -1.870 1.973 4.193 0.068
C4 #11 C1 #2 3.876 -0.061 0.118 -0.179 9.573 4.053 0.067
C4 #11 C2 #3 3.604 0.009 0.305 -0.296 0.574 4.075 0.067
C5 #12 S1 #1 3.952 -0.109 0.260 -0.370 -7.604 4.180 0.128
C5 #12 C1 #2 4.500 -0.050 0.017 -0.067 13.256 4.053 0.067
C5 #12 C2 #3 3.142 0.706 1.423 -0.717 1.054 4.075 0.067
C5 #12 C7 #5 3.136 0.727 1.453 -0.726 1.093 4.075 0.067
C5 #12 C8 #6 3.481 0.089 0.460 -0.371 -5.207 4.075 0.067
C5 #12 C9 #7 4.267 -0.062 0.037 -0.098 -4.259 4.075 0.067
C5 #12 C10 #8 4.700 -0.042 0.010 -0.052 -3.871 4.075 0.067
C5 #12 C11 #9 4.460 -0.053 0.021 -0.074 -4.076 4.075 0.067
C5 #12 C12 #10 3.715 -0.031 0.212 -0.243 -4.883 4.075 0.067
C5 #12 C4 #11 4.012 -0.067 0.053 -0.120 6.941 3.938 0.068
C6 #13 S1 #1 3.156 1.825 3.406 -1.581 -9.490 4.180 0.128
C6 #13 C2 #3 3.722 -0.033 0.207 -0.240 0.892 4.075 0.067
C6 #13 C7 #5 4.274 -0.061 0.036 -0.097 0.805 4.075 0.067
C6 #13 C8 #6 4.246 -0.062 0.039 -0.102 -4.280 4.075 0.067
C6 #13 C4 #11 3.835 -0.066 0.095 -0.161 7.255 3.938 0.068
N2 #14 C1 #2 3.774 -0.053 0.157 -0.210 -26.861 4.032 0.068
N2 #14 C7 #5 2.946 1.572 2.643 -1.071 -1.979 4.055 0.068
N2 #14 C8 #6 3.221 0.456 1.061 -0.605 12.764 4.055 0.068
N2 #14 C9 #7 4.357 -0.058 0.027 -0.085 9.474 4.055 0.068
N2 #14 C12 #10 3.972 -0.067 0.088 -0.155 10.381 4.055 0.068
N2 #14 C4 #11 3.358 0.081 0.460 -0.379 -14.091 3.914 0.070
N1 #15 S1 #1 3.672 0.027 0.615 -0.589 16.453 4.162 0.130
N1 #15 C3 #4 3.538 0.036 0.366 -0.330 -7.773 4.055 0.068
N1 #15 C7 #5 3.485 0.073 0.437 -0.364 -1.115 4.055 0.068
N1 #15 C8 #6 4.519 -0.050 0.017 -0.067 6.073 4.055 0.068
N1 #15 C12 #10 3.869 -0.061 0.123 -0.185 7.081 4.055 0.068
N1 #15 C4 #11 4.451 -0.047 0.013 -0.060 -9.453 3.914 0.070
H8 #16 C1 #2 3.760 -0.025 0.025 -0.050 6.434 3.763 0.025
H8 #16 C2 #3 2.730 0.635 1.047 -0.411 0.492 3.793 0.025
H8 #16 C3 #4 3.057 0.128 0.327 -0.199 3.222 3.793 0.025
H8 #16 C10 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #16 C11 #9 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H8 #16 C12 #10 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H8 #16 C5 #12 3.656 -0.028 0.023 -0.051 4.961 3.599 0.028
H8 #16 C6 #13 3.744 -0.026 0.017 -0.043 4.846 3.599 0.028
H8 #16 N2 #14 3.034 0.044 0.213 -0.169 -13.537 3.563 0.030
H9 #17 C7 #5 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H9 #17 C11 #9 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H9 #17 C12 #10 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H9 #17 H8 #16 2.469 0.060 0.203 -0.143 2.224 2.970 0.022
H10 #18 C7 #5 3.895 -0.024 0.017 -0.041 0.359 3.793 0.025
H10 #18 C8 #6 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025
H10 #18 C12 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H10 #18 H9 #17 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H11 #19 C7 #5 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H11 #19 C8 #6 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H11 #19 C9 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H11 #19 H10 #18 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H12 #20 C1 #2 2.989 0.168 0.392 -0.223 8.066 3.763 0.025
H12 #20 C2 #3 2.734 0.625 1.033 -0.408 0.491 3.793 0.025
H12 #20 C3 #4 3.774 -0.025 0.026 -0.051 2.618 3.793 0.025
H12 #20 C8 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H12 #20 C9 #7 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H12 #20 C10 #8 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H12 #20 N1 #15 3.589 -0.030 0.027 -0.057 -7.626 3.563 0.030
H12 #20 H11 #19 2.465 0.063 0.207 -0.145 2.228 2.970 0.022
H41 #21 C1 #2 3.506 -0.019 0.061 -0.080 0.000 3.763 0.025
H41 #21 C2 #3 3.400 -0.004 0.096 -0.100 0.000 3.793 0.025
H41 #21 C3 #4 2.899 0.295 0.576 -0.280 0.000 3.793 0.025
H41 #21 N2 #14 3.672 -0.029 0.020 -0.049 0.000 3.563 0.030
H42 #22 C3 #4 3.715 -0.024 0.032 -0.056 0.000 3.793 0.025
H43 #23 C2 #3 3.993 -0.022 0.013 -0.035 0.000 3.793 0.025
H43 #23 C3 #4 2.924 0.262 0.527 -0.265 0.000 3.793 0.025
H43 #23 C5 #12 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028
H43 #23 C6 #13 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028
H43 #23 N2 #14 3.061 0.033 0.192 -0.160 0.000 3.563 0.030
H51 #24 S1 #1 4.075 -0.042 0.028 -0.070 0.000 3.929 0.044
H51 #24 C2 #3 2.912 0.278 0.550 -0.272 0.000 3.793 0.025
H51 #24 C3 #4 2.633 0.951 1.470 -0.519 0.000 3.793 0.025
H51 #24 C7 #5 2.850 0.374 0.686 -0.313 0.000 3.793 0.025
H51 #24 C8 #6 3.569 -0.020 0.053 -0.073 0.000 3.793 0.025
H51 #24 C11 #9 3.898 -0.024 0.017 -0.041 0.000 3.793 0.025
H51 #24 C12 #10 3.068 0.120 0.315 -0.195 0.000 3.793 0.025
H51 #24 C4 #11 3.891 -0.023 0.010 -0.034 0.000 3.599 0.028
H51 #24 C6 #13 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028
H52 #25 S1 #1 4.350 -0.034 0.012 -0.046 0.000 3.929 0.044
H52 #25 C3 #4 3.251 0.029 0.163 -0.134 0.000 3.793 0.025
H52 #25 C6 #13 2.573 0.787 1.278 -0.492 0.000 3.599 0.028
H53 #26 C2 #3 3.606 -0.022 0.047 -0.068 0.000 3.793 0.025
H53 #26 C3 #4 3.212 0.043 0.187 -0.145 0.000 3.793 0.025
H53 #26 C7 #5 3.167 0.062 0.221 -0.159 0.000 3.793 0.025
H53 #26 C8 #6 3.123 0.084 0.258 -0.174 0.000 3.793 0.025
H53 #26 C9 #7 3.619 -0.022 0.045 -0.067 0.000 3.793 0.025
H53 #26 C12 #10 3.705 -0.024 0.033 -0.057 0.000 3.793 0.025
H53 #26 C6 #13 2.892 0.154 0.386 -0.232 0.000 3.599 0.028
H61 #27 S1 #1 3.060 0.407 0.857 -0.450 0.000 3.929 0.044
H61 #27 C2 #3 3.846 -0.024 0.021 -0.045 0.000 3.793 0.025
H61 #27 C3 #4 2.716 0.674 1.099 -0.425 0.000 3.793 0.025
H61 #27 C5 #12 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028
H62 #28 S1 #1 4.242 -0.037 0.017 -0.054 0.000 3.929 0.044
H62 #28 C3 #4 3.392 -0.003 0.099 -0.102 0.000 3.793 0.025
H62 #28 C5 #12 2.589 0.732 1.205 -0.472 0.000 3.599 0.028
H62 #28 H52 #25 2.576 0.016 0.125 -0.109 0.000 2.970 0.022
H62 #28 H53 #26 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022
H63 #29 S1 #1 3.140 0.269 0.651 -0.381 0.000 3.929 0.044
H63 #29 C3 #4 2.980 0.197 0.432 -0.235 0.000 3.793 0.025
H63 #29 C4 #11 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028
H63 #29 C5 #12 2.882 0.164 0.402 -0.238 0.000 3.599 0.028
H63 #29 H43 #23 2.742 -0.014 0.059 -0.073 0.000 2.970 0.022
H63 #29 H52 #25 2.631 0.002 0.097 -0.095 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-(5-NITRO-1,3-THIAZOL-2-YL)-2-IMIDAZOLIDINONE NIRIDAZOLE 981051407
New Structure Name/Conformational Index: CIZZUG
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 9
PI PAIR ON SP2-N 11
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B
C5 #5 C5A N6 #6 NO2 O7 #7 O2N O8 #8 O2N
N9 #9 NC=O C10 #10 CONN N11 #11 NC=O C12 #12 CR
C13 #13 CR O14 #14 O=CN H4 #15 HC H11 #16 HNCO
H121 #17 HC H122 #18 HC H131 #19 HC H132 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64
C5 #5 63 N6 #6 45 O7 #7 32 O8 #8 32
N9 #9 10 C10 #10 3 N11 #11 10 C12 #12 1
C13 #13 1 O14 #14 7 H4 #15 5 H11 #16 28
H121 #17 5 H122 #18 5 H131 #19 5 H132 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N6 #6 0.000 O7 #7 0.000 O8 #8 0.000
N9 #9 0.000 C10 #10 0.000 N11 #11 0.000 C12 #12 0.000
C13 #13 0.000 O14 #14 0.000 H4 #15 0.000 H11 #16 0.000
H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.080 C2 #2 0.442 N3 #3 -0.565 C4 #4 0.077
C5 #5 0.120 N6 #6 0.960 O7 #7 -0.520 O8 #8 -0.520
N9 #9 -0.424 C10 #10 0.690 N11 #11 -0.730 C12 #12 0.300
C13 #13 0.300 O14 #14 -0.570 H4 #15 0.150 H11 #16 0.370
H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -49.57594
Bond Stretching 1.13802
Angle Bending 16.25745
Out-of-Plane Bending -0.68183
Stretch-Bend -1.59340
Bond Torsion
Rotatable Bonds 0.05248
Ring Bonds 4.64993
Total Torsion 4.70241
Nonbonded
vdW Repulsion 28.17613
vdW Attraction -16.54656
Net vdW 11.62957
Electrostatic -81.02817
RMS gradient = 4.37E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 44 63 0 1.712 1.717 -0.005 0.006 3.589
S1 #1 C5 #5 44 63 0 1.695 1.717 -0.022 0.134 3.589
C2 #2 N3 #3 63 66 0 1.319 1.313 0.006 0.023 8.326
C2 #2 N9 #9 63 10 0 1.377 1.369 0.008 0.030 6.137
N3 #3 C4 #4 66 64 0 1.384 1.369 0.015 0.071 4.456
C4 #4 C5 #5 64 63 0 1.373 1.377 -0.004 0.009 7.118
C4 #4 H4 #15 64 5 0 1.084 1.080 0.004 0.008 5.506
C5 #5 N6 #6 63 45 0 1.427 1.411 0.016 0.092 5.119
N6 #6 O7 #7 45 32 0 1.237 1.233 0.004 0.009 9.420
N6 #6 O8 #8 45 32 0 1.239 1.233 0.006 0.020 9.420
N9 #9 C10 #10 10 3 0 1.400 1.369 0.031 0.376 5.829
N9 #9 C13 #13 10 1 0 1.447 1.436 0.011 0.037 4.664
C10 #10 N11 #11 3 10 0 1.395 1.369 0.026 0.265 5.829
C10 #10 O14 #14 3 7 0 1.219 1.222 -0.003 0.011 12.950
N11 #11 C12 #12 10 1 0 1.433 1.436 -0.003 0.002 4.664
N11 #11 H11 #16 10 28 0 1.012 1.015 -0.003 0.003 6.663
C12 #12 C13 #13 1 1 0 1.519 1.508 0.011 0.037 4.258
C12 #12 H121 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C12 #12 H122 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #13 H131 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C13 #13 H132 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.1380
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.546 88.495 1.051 0.047 1.962
S1 C2 #2 N3 44 63 66 0 115.368 114.516 0.852 0.014 0.854
S1 C2 #2 N9 44 63 10 0 122.009 115.732 6.277 0.919 1.112
N3 C2 #2 N9 66 63 10 0 122.621 127.617 -4.996 0.556 0.981
C2 N3 #3 C4 63 66 64 0 109.739 103.779 5.960 0.900 1.206
N3 C4 #4 C5 66 64 63 0 114.522 111.621 2.901 0.188 1.038
N3 C4 #4 H4 66 64 5 0 119.397 120.478 -1.081 0.018 0.699
C5 C4 #4 H4 63 64 5 0 126.080 126.170 -0.090 0.000 0.501
S1 C5 #5 C4 44 63 64 0 110.824 108.480 2.344 0.101 0.853
S1 C5 #5 N6 44 63 45 0 122.231 114.633 7.598 1.348 1.125
C4 C5 #5 N6 64 63 45 0 126.945 122.725 4.220 0.356 0.940
C5 N6 #6 O7 63 45 32 0 118.442 116.765 1.677 0.081 1.335
C5 N6 #6 O8 63 45 32 0 116.140 116.765 -0.625 0.011 1.335
O7 N6 #6 O8 32 45 32 0 125.417 128.036 -2.619 0.225 1.467
C2 N9 #9 C10 63 10 3 0 126.093 115.381 10.712 2.539 1.091
C2 N9 #9 C13 63 10 1 0 123.514 122.185 1.329 0.036 0.949
C10 N9 #9 C13 3 10 1 0 110.239 119.600 -9.361 1.680 0.821
N9 C10 #10 N11 10 3 10 0 107.484 114.923 -7.439 2.057 1.612
N9 C10 #10 O14 10 3 7 0 130.623 127.152 3.471 0.234 0.907
N11 C10 #10 O14 10 3 7 0 121.888 127.152 -5.264 0.571 0.907
C10 N11 #11 C12 3 10 1 0 110.677 119.600 -8.923 1.522 0.821
C10 N11 #11 H11 3 10 28 0 118.407 120.277 -1.870 0.045 0.575
C12 N11 #11 H11 1 10 28 0 125.761 120.066 5.695 0.377 0.552
N11 C12 #12 C13 10 1 1 0 103.569 109.960 -6.391 0.982 1.050
N11 C12 #12 H121 10 1 5 0 110.645 107.646 2.999 0.143 0.740
N11 C12 #12 H122 10 1 5 0 107.843 107.646 0.197 0.001 0.740
C13 C12 #12 H121 1 1 5 0 113.457 110.549 2.908 0.115 0.636
C13 C12 #12 H122 1 1 5 0 111.430 110.549 0.881 0.011 0.636
H121 C12 #12 H122 5 1 5 0 109.630 108.836 0.794 0.007 0.516
N9 C13 #13 C12 10 1 1 0 103.900 109.960 -6.060 0.881 1.050
N9 C13 #13 H131 10 1 5 0 108.260 107.646 0.614 0.006 0.740
N9 C13 #13 H132 10 1 5 0 111.537 107.646 3.891 0.239 0.740
C12 C13 #13 H131 1 1 5 0 111.150 110.549 0.601 0.005 0.636
C12 C13 #13 H132 1 1 5 0 112.111 110.549 1.562 0.034 0.636
H131 C13 #13 H132 5 1 5 0 109.711 108.836 0.875 0.009 0.516
TOTAL ANGLE STRAIN ENERGY = 16.2575
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.546 1.051 -0.005 -0.008 0.591
C5 S1 #1 C2 63 44 63 0 89.546 1.051 -0.022 -0.035 0.591
S1 C2 #2 N3 44 63 66 0 115.368 0.852 -0.005 -0.006 0.542
N3 C2 #2 S1 66 63 44 0 115.368 0.852 0.006 0.005 0.365
S1 C2 #2 N9 44 63 10 0 122.009 6.277 -0.005 -0.038 0.500
N9 C2 #2 S1 10 63 44 0 122.009 6.277 0.008 0.039 0.300
N3 C2 #2 N9 66 63 10 0 122.621 -4.996 0.006 -0.023 0.300
N9 C2 #2 N3 10 63 66 0 122.621 -4.996 0.008 -0.031 0.300
C2 N3 #3 C4 63 66 64 0 109.739 5.960 0.006 0.020 0.213
C4 N3 #3 C2 64 66 63 0 109.739 5.960 0.015 -0.039 -0.173
N3 C4 #4 C5 66 64 63 0 114.522 2.901 0.015 0.009 0.078
C5 C4 #4 N3 63 64 66 0 114.522 2.901 -0.004 -0.005 0.171
N3 C4 #4 H4 66 64 5 0 119.397 -1.081 0.015 -0.019 0.452
H4 C4 #4 N3 5 64 66 0 119.397 -1.081 0.004 -0.001 0.113
C5 C4 #4 H4 63 64 5 0 126.080 -0.090 -0.004 0.000 0.345
H4 C4 #4 C5 5 64 63 0 126.080 -0.090 0.004 0.000 0.086
S1 C5 #5 C4 44 63 64 0 110.824 2.344 -0.022 -0.076 0.581
C4 C5 #5 S1 64 63 44 0 110.824 2.344 -0.004 -0.010 0.426
S1 C5 #5 N6 44 63 45 0 122.231 7.598 -0.022 -0.213 0.500
N6 C5 #5 S1 45 63 44 0 122.231 7.598 0.016 0.092 0.300
C4 C5 #5 N6 64 63 45 0 126.945 4.220 -0.004 -0.013 0.300
N6 C5 #5 C4 45 63 64 0 126.945 4.220 0.016 0.051 0.300
C5 N6 #6 O7 63 45 32 0 118.442 1.677 0.016 0.020 0.300
O7 N6 #6 C5 32 45 63 0 118.442 1.677 0.004 0.005 0.300
C5 N6 #6 O8 63 45 32 0 116.140 -0.625 0.016 -0.008 0.300
O8 N6 #6 C5 32 45 63 0 116.140 -0.625 0.006 -0.003 0.300
O7 N6 #6 O8 32 45 32 0 125.417 -2.619 0.004 -0.007 0.300
O8 N6 #6 O7 32 45 32 0 125.417 -2.619 0.006 -0.011 0.300
C2 N9 #9 C10 63 10 3 0 126.093 10.712 0.008 0.067 0.300
C10 N9 #9 C2 3 10 63 0 126.093 10.712 0.031 0.249 0.300
C2 N9 #9 C13 63 10 1 0 123.514 1.329 0.008 0.008 0.300
C13 N9 #9 C2 1 10 63 0 123.514 1.329 0.011 0.011 0.300
C10 N9 #9 C13 3 10 1 0 110.239 -9.361 0.031 -0.247 0.340
C13 N9 #9 C10 1 10 3 0 110.239 -9.361 0.011 0.005 -0.021
N9 C10 #10 N11 10 3 10 0 107.484 -7.439 0.031 -0.606 1.050
N11 C10 #10 N9 10 3 10 0 107.484 -7.439 0.026 -0.506 1.050
N9 C10 #10 O14 10 3 7 0 130.623 3.471 0.031 0.095 0.353
O14 C10 #10 N9 7 3 10 0 130.623 3.471 -0.003 -0.023 0.771
N11 C10 #10 O14 10 3 7 0 121.888 -5.264 0.026 -0.120 0.353
O14 C10 #10 N11 7 3 10 0 121.888 -5.264 -0.003 0.034 0.771
C10 N11 #11 C12 3 10 1 0 110.677 -8.923 0.026 -0.197 0.340
C12 N11 #11 C10 1 10 3 0 110.677 -8.923 -0.003 -0.001 -0.021
C10 N11 #11 H11 3 10 28 0 118.407 -1.870 0.026 -0.017 0.137
H11 N11 #11 C10 28 10 3 0 118.407 -1.870 -0.003 0.001 0.066
C12 N11 #11 H11 1 10 28 0 125.761 5.695 -0.003 -0.006 0.155
H11 N11 #11 C12 28 10 1 0 125.761 5.695 -0.003 0.002 -0.051
N11 C12 #12 C13 10 1 1 0 103.569 -6.391 -0.003 0.014 0.338
C13 C12 #12 N11 1 1 10 0 103.569 -6.391 0.011 -0.033 0.187
N11 C12 #12 H121 10 1 5 0 110.645 2.999 -0.003 -0.005 0.261
H121 C12 #12 N11 5 1 10 0 110.645 2.999 0.000 0.000 0.043
N11 C12 #12 H122 10 1 5 0 107.843 0.197 -0.003 0.000 0.261
H122 C12 #12 N11 5 1 10 0 107.843 0.197 0.002 0.000 0.043
C13 C12 #12 H121 1 1 5 0 113.457 2.908 0.011 0.018 0.227
H121 C12 #12 C13 5 1 1 0 113.457 2.908 0.000 0.000 0.070
C13 C12 #12 H122 1 1 5 0 111.430 0.881 0.011 0.006 0.227
H122 C12 #12 C13 5 1 1 0 111.430 0.881 0.002 0.000 0.070
H121 C12 #12 H122 5 1 5 0 109.630 0.794 0.000 0.000 0.115
H122 C12 #12 H121 5 1 5 0 109.630 0.794 0.002 0.000 0.115
N9 C13 #13 C12 10 1 1 0 103.900 -6.060 0.011 -0.054 0.338
C12 C13 #13 N9 1 1 10 0 103.900 -6.060 0.011 -0.032 0.187
N9 C13 #13 H131 10 1 5 0 108.260 0.614 0.011 0.004 0.261
H131 C13 #13 N9 5 1 10 0 108.260 0.614 0.003 0.000 0.043
N9 C13 #13 H132 10 1 5 0 111.537 3.891 0.011 0.027 0.261
H132 C13 #13 N9 5 1 10 0 111.537 3.891 0.001 0.001 0.043
C12 C13 #13 H131 1 1 5 0 111.150 0.601 0.011 0.004 0.227
H131 C13 #13 C12 5 1 1 0 111.150 0.601 0.003 0.000 0.070
C12 C13 #13 H132 1 1 5 0 112.111 1.562 0.011 0.010 0.227
H132 C13 #13 C12 5 1 1 0 112.111 1.562 0.001 0.000 0.070
H131 C13 #13 H132 5 1 5 0 109.711 0.875 0.003 0.001 0.115
H132 C13 #13 H131 5 1 5 0 109.711 0.875 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.5934
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 N3 N9 #9 44 63 66 10 0.421 0.000 0.050
S1 C2 N9 N3 #3 44 63 10 66 -0.449 0.000 0.050
N3 C2 N9 S1 #1 66 63 10 44 0.452 0.000 0.050
N3 C4 C5 H4 #15 66 64 63 5 0.000 0.000 0.043
N3 C4 H4 C5 #5 66 64 5 63 0.000 0.000 0.043
C5 C4 H4 N3 #3 63 64 5 66 0.061 0.000 0.043
S1 C5 C4 N6 #6 44 63 64 45 0.000 0.000 0.050
S1 C5 N6 C4 #4 44 63 45 64 0.062 0.000 0.050
C4 C5 N6 S1 #1 64 63 45 44 -0.066 0.000 0.050
C5 N6 O7 O8 #8 63 45 32 32 0.000 0.000 0.150
C5 N6 O8 O7 #7 63 45 32 32 0.000 0.000 0.150
O7 N6 O8 C5 #5 32 45 32 63 0.000 0.000 0.150
C2 N9 C10 C13 #13 63 10 3 1 4.116 -0.007 -0.020
C2 N9 C13 C10 #10 63 10 1 3 -3.989 -0.007 -0.020
C10 N9 C13 C2 #2 3 10 1 63 3.544 -0.006 -0.020
N9 C10 N11 O14 #14 10 3 10 7 0.644 0.001 0.113
N9 C10 O14 N11 #11 10 3 7 10 -0.810 0.002 0.113
N11 C10 O14 N9 #9 10 3 7 10 0.724 0.001 0.113
C10 N11 C12 H11 #16 3 10 1 28 20.875 -0.191 -0.020
C10 N11 H11 C12 #12 3 10 28 1 -22.273 -0.218 -0.020
C12 N11 H11 C10 #10 1 10 28 3 24.258 -0.258 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6818
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 C4 44 63 66 64 0 0.363 0.000 0.000 7.000 0.000
S1 C2 #2 N9 #9 C10 44 63 10 3 0 -3.731 0.025 0.000 6.000 0.000
S1 C2 #2 N9 #9 C13 44 63 10 1 0 -178.792 0.003 0.000 6.000 0.000
S1 C5 #5 C4 #4 N3 44 63 64 66 0 0.014 0.000 0.000 7.000 0.000
S1 C5 #5 C4 #4 H4 44 63 64 5 0 179.947 0.000 0.000 7.000 0.000
S1 C5 #5 N6 #6 O7 44 63 45 32 0 -0.282 0.000 0.000 1.800 0.000
S1 C5 #5 N6 #6 O8 44 63 45 32 0 179.774 0.000 0.000 1.800 0.000
C2 S1 #1 C5 #5 C4 63 44 63 64 0 0.155 0.000 0.000 7.000 0.000
C2 S1 #1 C5 #5 N6 63 44 63 45 0 -179.912 0.000 0.000 7.000 0.000
C2 N3 #3 C4 #4 C5 63 66 64 63 0 -0.238 0.000 0.000 7.000 0.000
C2 N3 #3 C4 #4 H4 63 66 64 5 0 179.824 0.000 0.000 7.000 0.000
C2 N9 #9 C10 #10 N11 63 10 3 10 0 -178.197 0.006 0.000 6.000 0.000
C2 N9 #9 C10 #10 O14 63 10 3 7 0 2.652 0.013 0.000 6.000 0.000
C2 N9 #9 C13 #13 C12 63 10 1 1 0 -170.245 0.019 0.000 0.000 0.300
C2 N9 #9 C13 #13 H131 63 10 1 5 0 71.522 0.026 0.000 0.000 0.300
C2 N9 #9 C13 #13 H132 63 10 1 5 0 -49.278 0.023 0.000 0.000 0.300
N3 C2 #2 S1 #1 C5 66 63 44 63 0 -0.309 0.000 0.000 7.000 0.000
N3 C2 #2 N9 #9 C10 66 63 10 3 0 176.802 0.019 0.000 6.000 0.000
N3 C2 #2 N9 #9 C13 66 63 10 1 0 1.741 0.006 0.000 6.000 0.000
N3 C4 #4 C5 #5 N6 66 64 63 45 0 -179.915 0.000 0.000 7.000 0.000
C4 N3 #3 C2 #2 N9 64 66 63 10 0 179.863 0.000 0.000 7.000 0.000
C4 C5 #5 N6 #6 O7 64 63 45 32 0 179.640 0.000 0.000 1.800 0.000
C4 C5 #5 N6 #6 O8 64 63 45 32 0 -0.304 0.000 0.000 1.800 0.000
C5 S1 #1 C2 #2 N9 63 44 63 10 0 -179.812 0.000 0.000 7.000 0.000
N6 C5 #5 C4 #4 H4 45 63 64 5 0 0.017 0.000 0.000 7.000 0.000
N9 C10 #10 N11 #11 C12 10 3 10 1 5 -11.075 0.221 0.000 6.000 0.000
N9 C10 #10 N11 #11 H11 10 3 10 28 0 -167.177 0.312 0.000 3.495 1.291
N9 C13 #13 C12 #12 N11 10 1 1 10 5 -19.546 1.245 0.200 -0.800 1.500
N9 C13 #13 C12 #12 H121 10 1 1 5 0 -139.553 0.325 0.000 0.000 0.427
N9 C13 #13 C12 #12 H122 10 1 1 5 0 96.134 0.281 0.000 0.000 0.427
C10 N9 #9 C13 #13 C12 3 10 1 1 5 14.008 0.000 0.000 0.000 0.000
C10 N9 #9 C13 #13 H131 3 10 1 5 0 -104.226 0.507 -2.099 1.363 0.021
C10 N9 #9 C13 #13 H132 3 10 1 5 0 134.974 0.392 -2.099 1.363 0.021
C10 N11 #11 C12 #12 C13 3 10 1 1 5 19.235 0.000 0.000 0.000 0.000
C10 N11 #11 C12 #12 H121 3 10 1 5 0 141.141 0.319 -2.099 1.363 0.021
C10 N11 #11 C12 #12 H122 3 10 1 5 0 -98.964 0.459 -2.099 1.363 0.021
N11 C10 #10 N9 #9 C13 10 3 10 1 5 -2.584 0.012 0.000 6.000 0.000
N11 C12 #12 C13 #13 H131 10 1 1 5 0 96.675 0.287 0.000 0.000 0.427
N11 C12 #12 C13 #13 H132 10 1 1 5 0 -140.126 0.319 0.000 0.000 0.427
C12 N11 #11 C10 #10 O14 1 10 3 7 0 168.166 0.248 -0.319 6.294 -0.147
C13 N9 #9 C10 #10 O14 1 10 3 7 0 178.264 0.005 -0.319 6.294 -0.147
C13 C12 #12 N11 #11 H11 1 1 10 28 0 173.187 0.007 0.552 -0.380 0.326
O14 C10 #10 N11 #11 H11 7 3 10 28 0 12.064 1.226 1.435 4.975 -0.454
H11 N11 #11 C12 #12 H121 28 10 1 5 0 -64.907 -0.434 -0.616 0.000 0.274
H11 N11 #11 C12 #12 H122 28 10 1 5 0 54.988 -0.480 -0.616 0.000 0.274
H121 C12 #12 C13 #13 H131 5 1 1 5 0 -23.331 0.266 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H132 5 1 1 5 0 99.867 -0.993 0.284 -1.386 0.314
H122 C12 #12 C13 #13 H131 5 1 1 5 0 -147.644 -0.199 0.284 -1.386 0.314
H122 C12 #12 C13 #13 H132 5 1 1 5 0 -24.446 0.236 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.7024
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-69.346 11.630 28.176 -16.547 -81.028 0.052
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N6 #6 C2 #2 3.806 -0.046 0.184 -0.230 27.412 4.115 0.069
N6 #6 N3 #3 3.692 -0.063 0.116 -0.180 -36.124 3.850 0.068
O7 #7 S1 #1 2.940 3.018 4.998 -1.980 3.465 4.075 0.120
O7 #7 C2 #2 4.399 -0.048 0.016 -0.064 -17.159 3.955 0.064
O7 #7 C4 #4 3.584 -0.024 0.220 -0.245 -2.751 3.955 0.064
O8 #8 S1 #1 3.841 -0.100 0.253 -0.353 2.663 4.075 0.120
O8 #8 N3 #3 4.161 -0.047 0.012 -0.059 23.179 3.620 0.074
O8 #8 C4 #4 2.798 2.028 3.231 -1.204 -3.511 3.955 0.064
N9 #9 C4 #4 3.530 0.041 0.376 -0.335 -2.278 4.055 0.068
N9 #9 C5 #5 3.754 -0.046 0.179 -0.225 -3.332 4.055 0.068
C10 #10 S1 #1 3.127 2.201 3.943 -1.741 -4.327 4.198 0.129
C10 #10 N3 #3 3.676 -0.063 0.110 -0.172 -26.075 3.823 0.067
C10 #10 C4 #4 4.680 -0.044 0.012 -0.056 3.739 4.095 0.067
C10 #10 C5 #5 4.578 -0.049 0.016 -0.064 5.941 4.095 0.067
N11 #11 S1 #1 4.498 -0.109 0.048 -0.156 4.265 4.162 0.130
N11 #11 C2 #2 3.590 0.008 0.308 -0.300 -22.086 4.055 0.068
C12 #12 S1 #1 4.996 -0.067 0.012 -0.079 -1.580 4.180 0.128
C12 #12 C2 #2 3.667 -0.017 0.248 -0.265 8.890 4.075 0.067
C12 #12 N3 #3 4.325 -0.045 0.012 -0.057 -12.878 3.795 0.067
C13 #13 S1 #1 4.071 -0.125 0.179 -0.305 -1.451 4.180 0.128
C13 #13 N3 #3 2.889 0.858 1.647 -0.789 -14.376 3.795 0.067
C13 #13 C4 #4 4.256 -0.062 0.038 -0.100 1.787 4.075 0.067
O14 #14 S1 #1 2.961 2.349 4.029 -1.681 5.029 4.040 0.113
O14 #14 C2 #2 3.011 0.674 1.342 -0.668 -20.504 3.916 0.061
O14 #14 C12 #12 3.473 -0.046 0.173 -0.218 -12.093 3.747 0.067
O14 #14 C13 #13 3.530 -0.055 0.141 -0.196 -11.899 3.747 0.067
H4 #15 S1 #1 3.590 -0.022 0.138 -0.160 -0.821 3.929 0.044
H4 #15 C2 #2 3.219 0.040 0.183 -0.143 5.053 3.793 0.025
H4 #15 N6 #6 2.881 0.222 0.487 -0.265 12.235 3.667 0.028
H4 #15 O8 #8 2.684 0.219 0.520 -0.301 -9.475 3.368 0.034
H11 #16 C13 #13 3.307 -0.033 0.029 -0.062 8.238 3.276 0.033
H11 #16 O14 #14 2.532 -0.018 0.012 -0.030 -20.340 2.443 0.019
H121 #17 N9 #9 3.227 -0.011 0.102 -0.113 0.000 3.563 0.030
H121 #17 C10 #10 3.189 0.010 0.138 -0.128 0.000 3.633 0.027
H121 #17 H11 #16 2.611 -0.016 0.049 -0.065 0.000 2.792 0.021
H122 #18 N9 #9 2.908 0.123 0.345 -0.223 0.000 3.563 0.030
H122 #18 C10 #10 2.886 0.185 0.429 -0.245 0.000 3.633 0.027
H122 #18 H11 #16 2.520 -0.007 0.076 -0.082 0.000 2.792 0.021
H131 #19 C2 #2 2.855 0.366 0.675 -0.310 0.000 3.793 0.025
H131 #19 N3 #3 3.035 -0.009 0.123 -0.132 0.000 3.368 0.034
H131 #19 C10 #10 2.941 0.132 0.348 -0.216 0.000 3.633 0.027
H131 #19 N11 #11 2.895 0.133 0.362 -0.229 0.000 3.563 0.030
H131 #19 H121 #17 2.385 0.120 0.299 -0.179 0.000 2.970 0.022
H131 #19 H122 #18 3.033 -0.021 0.016 -0.038 0.000 2.970 0.022
H132 #20 C2 #2 2.763 0.551 0.932 -0.381 0.000 3.793 0.025
H132 #20 N3 #3 2.777 0.112 0.348 -0.235 0.000 3.368 0.034
H132 #20 C10 #10 3.177 0.013 0.144 -0.131 0.000 3.633 0.027
H132 #20 N11 #11 3.206 -0.007 0.111 -0.118 0.000 3.563 0.030
H132 #20 H121 #17 2.825 -0.019 0.041 -0.060 0.000 2.970 0.022
H132 #20 H122 #18 2.370 0.133 0.320 -0.186 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-CARBAMOYL-2-ETHOXYCARBONYL-1-METHOXY-AZIRIDINE (ALPHA ISO 981051407
New Structure Name/Conformational Index: COBKIN01
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 O=CN O3 #3 OC=O O4 #4 O=CO
N1 #5 NR N2 #6 NC=O C1 #7 CR3R C2 #8 CR3R
C3 #9 C=ON C4 #10 COO C5 #11 CR C6 #12 CR
C7 #13 CR H1 #14 HNCO H2 #15 HNCO H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC
H12 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 7
N1 #5 8 N2 #6 10 C1 #7 22 C2 #8 22
C3 #9 3 C4 #10 3 C5 #11 1 C6 #12 1
C7 #13 1 H1 #14 28 H2 #15 28 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5
H12 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.180 O2 #2 -0.570 O3 #3 -0.430 O4 #4 -0.570
N1 #5 -0.416 N2 #6 -0.800 C1 #7 0.158 C2 #8 -0.042
C3 #9 0.630 C4 #10 0.720 C5 #11 0.280 C6 #12 0.000
C7 #13 0.280 H1 #14 0.370 H2 #15 0.370 H3 #16 0.100
H4 #17 0.100 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 9.80522
Bond Stretching 1.21118
Angle Bending 4.80062
Out-of-Plane Bending -0.38862
Stretch-Bend 0.33221
Bond Torsion
Rotatable Bonds 0.63547
Ring Bonds 3.96229
Total Torsion 4.59776
Nonbonded
vdW Repulsion 30.81228
vdW Attraction -19.69449
Net vdW 11.11779
Electrostatic -11.86574
RMS gradient = 3.07E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #5 6 8 0 1.459 1.450 0.009 0.030 5.059
O1 #1 C7 #13 6 1 0 1.423 1.418 0.005 0.008 5.047
O2 #2 C3 #9 7 3 0 1.225 1.222 0.003 0.006 12.950
O3 #3 C4 #10 6 3 0 1.365 1.355 0.010 0.039 5.801
O3 #3 C5 #11 6 1 0 1.434 1.418 0.016 0.085 5.047
O4 #4 C4 #10 7 3 0 1.225 1.222 0.003 0.008 12.950
N1 #5 C1 #7 8 22 0 1.500 1.457 0.043 0.510 4.223
N1 #5 C2 #8 8 22 0 1.454 1.457 -0.003 0.003 4.223
N2 #6 C3 #9 10 3 0 1.369 1.369 0.000 0.000 5.829
N2 #6 H1 #14 10 28 0 1.012 1.015 -0.003 0.003 6.663
N2 #6 H2 #15 10 28 0 1.010 1.015 -0.005 0.011 6.663
C1 #7 C2 #8 22 22 0 1.520 1.499 0.021 0.118 3.969
C1 #7 C3 #9 22 3 0 1.491 1.465 0.026 0.207 4.593
C1 #7 C4 #10 22 3 0 1.486 1.465 0.021 0.146 4.593
C2 #8 H3 #16 22 5 0 1.084 1.082 0.002 0.002 5.191
C2 #8 H4 #17 22 5 0 1.083 1.082 0.001 0.000 5.191
C5 #11 C6 #12 1 1 0 1.517 1.508 0.009 0.026 4.258
C5 #11 H8 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #11 H9 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H10 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H11 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #12 H12 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #13 H5 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #13 H6 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #13 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.2112
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 C7 8 6 1 0 108.073 105.422 2.651 0.246 1.629
C4 O3 #3 C5 3 6 1 0 115.539 108.055 7.484 1.074 0.923
O1 N1 #5 C1 6 8 22 0 110.308 107.100 3.208 0.321 1.456
O1 N1 #5 C2 6 8 22 0 107.503 107.100 0.403 0.005 1.456
C1 N1 #5 C2 22 8 22 3 61.909 57.087 4.822 0.103 0.209
C3 N2 #6 H1 3 10 28 0 119.259 120.277 -1.018 0.013 0.575
C3 N2 #6 H2 3 10 28 0 117.970 120.277 -2.307 0.068 0.575
H1 N2 #6 H2 28 10 28 0 119.512 115.630 3.882 0.140 0.435
N1 C1 #7 C2 8 22 22 3 57.561 61.507 -3.946 0.062 0.176
N1 C1 #7 C3 8 22 3 0 114.397 112.261 2.136 0.106 1.072
N1 C1 #7 C4 8 22 3 0 117.241 112.261 4.980 0.563 1.072
C2 C1 #7 C3 22 22 3 0 116.967 119.252 -2.285 0.100 0.861
C2 C1 #7 C4 22 22 3 0 118.551 119.252 -0.701 0.009 0.861
C3 C1 #7 C4 3 22 3 0 117.986 122.977 -4.991 0.463 0.819
N1 C2 #8 C1 8 22 22 3 60.530 61.507 -0.977 0.004 0.176
N1 C2 #8 H3 8 22 5 0 118.183 115.758 2.425 0.079 0.621
N1 C2 #8 H4 8 22 5 0 116.307 115.758 0.549 0.004 0.621
C1 C2 #8 H3 22 22 5 0 118.616 117.875 0.741 0.007 0.583
C1 C2 #8 H4 22 22 5 0 118.168 117.875 0.293 0.001 0.583
H3 C2 #8 H4 5 22 5 0 114.554 114.938 -0.384 0.001 0.242
O2 C3 #9 N2 7 3 10 0 121.662 127.152 -5.490 0.622 0.907
O2 C3 #9 C1 7 3 22 0 121.642 121.851 -0.209 0.001 1.093
N2 C3 #9 C1 10 3 22 0 116.688 113.651 3.037 0.213 1.076
O3 C4 #10 O4 6 3 7 0 125.614 124.425 1.189 0.035 1.155
O3 C4 #10 C1 6 3 22 0 111.745 110.826 0.919 0.023 1.276
O4 C4 #10 C1 7 3 22 0 122.633 121.851 0.782 0.015 1.093
O3 C5 #11 C6 6 1 1 0 110.025 108.133 1.892 0.077 0.992
O3 C5 #11 H8 6 1 5 0 111.448 108.577 2.871 0.138 0.781
O3 C5 #11 H9 6 1 5 0 107.005 108.577 -1.572 0.043 0.781
C6 C5 #11 H8 1 1 5 0 111.527 110.549 0.978 0.013 0.636
C6 C5 #11 H9 1 1 5 0 109.619 110.549 -0.930 0.012 0.636
H8 C5 #11 H9 5 1 5 0 107.058 108.836 -1.778 0.036 0.516
C5 C6 #12 H10 1 1 5 0 110.542 110.549 -0.007 0.000 0.636
C5 C6 #12 H11 1 1 5 0 110.785 110.549 0.236 0.001 0.636
C5 C6 #12 H12 1 1 5 0 111.044 110.549 0.495 0.003 0.636
H10 C6 #12 H11 5 1 5 0 108.854 108.836 0.018 0.000 0.516
H10 C6 #12 H12 5 1 5 0 106.864 108.836 -1.972 0.045 0.516
H11 C6 #12 H12 5 1 5 0 108.636 108.836 -0.200 0.000 0.516
O1 C7 #13 H5 6 1 5 0 110.477 108.577 1.900 0.061 0.781
O1 C7 #13 H6 6 1 5 0 110.532 108.577 1.955 0.065 0.781
O1 C7 #13 H7 6 1 5 0 108.263 108.577 -0.314 0.002 0.781
H5 C7 #13 H6 5 1 5 0 110.332 108.836 1.496 0.025 0.516
H5 C7 #13 H7 5 1 5 0 108.545 108.836 -0.291 0.001 0.516
H6 C7 #13 H7 5 1 5 0 108.622 108.836 -0.214 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.8006
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 C7 8 6 1 0 108.073 2.651 0.009 0.018 0.300
C7 O1 #1 N1 1 6 8 0 108.073 2.651 0.005 0.009 0.300
C4 O3 #3 C5 3 6 1 0 115.539 7.484 0.010 0.046 0.252
C5 O3 #3 C4 1 6 3 0 115.539 7.484 0.016 -0.045 -0.153
O1 N1 #5 C1 6 8 22 0 110.308 3.208 0.009 0.022 0.300
C1 N1 #5 O1 22 8 6 0 110.308 3.208 0.043 0.103 0.300
O1 N1 #5 C2 6 8 22 0 107.503 0.403 0.009 0.003 0.300
C2 N1 #5 O1 22 8 6 0 107.503 0.403 -0.003 -0.001 0.300
C1 N1 #5 C2 22 8 22 5 61.909 4.822 0.043 0.155 0.300
C2 N1 #5 C1 22 8 22 5 61.909 4.822 -0.003 -0.011 0.300
C3 N2 #6 H1 3 10 28 0 119.259 -1.018 0.000 0.000 0.137
H1 N2 #6 C3 28 10 3 0 119.259 -1.018 -0.003 0.000 0.066
C3 N2 #6 H2 3 10 28 0 117.970 -2.307 0.000 0.000 0.137
H2 N2 #6 C3 28 10 3 0 117.970 -2.307 -0.005 0.002 0.066
H1 N2 #6 H2 28 10 28 0 119.512 3.882 -0.003 -0.002 0.081
H2 N2 #6 H1 28 10 28 0 119.512 3.882 -0.005 -0.004 0.081
N1 C1 #7 C2 8 22 22 5 57.561 -3.946 0.043 -0.127 0.300
C2 C1 #7 N1 22 22 8 5 57.561 -3.946 0.021 -0.062 0.300
N1 C1 #7 C3 8 22 3 0 114.397 2.136 0.043 0.069 0.300
C3 C1 #7 N1 3 22 8 0 114.397 2.136 0.026 0.041 0.300
N1 C1 #7 C4 8 22 3 0 117.241 4.980 0.043 0.160 0.300
C4 C1 #7 N1 3 22 8 0 117.241 4.980 0.021 0.081 0.300
C2 C1 #7 C3 22 22 3 0 116.967 -2.285 0.021 -0.036 0.300
C3 C1 #7 C2 3 22 22 0 116.967 -2.285 0.026 -0.044 0.300
C2 C1 #7 C4 22 22 3 0 118.551 -0.701 0.021 -0.011 0.300
C4 C1 #7 C2 3 22 22 0 118.551 -0.701 0.021 -0.011 0.300
C3 C1 #7 C4 3 22 3 0 117.986 -4.991 0.026 -0.097 0.300
C4 C1 #7 C3 3 22 3 0 117.986 -4.991 0.021 -0.081 0.300
N1 C2 #8 C1 8 22 22 5 60.530 -0.977 -0.003 0.002 0.300
C1 C2 #8 N1 22 22 8 5 60.530 -0.977 0.021 -0.015 0.300
N1 C2 #8 H3 8 22 5 0 118.183 2.425 -0.003 -0.006 0.300
H3 C2 #8 N1 5 22 8 0 118.183 2.425 0.002 0.001 0.100
N1 C2 #8 H4 8 22 5 0 116.307 0.549 -0.003 -0.001 0.300
H4 C2 #8 N1 5 22 8 0 116.307 0.549 0.001 0.000 0.100
C1 C2 #8 H3 22 22 5 0 118.616 0.741 0.021 0.004 0.108
H3 C2 #8 C1 5 22 22 0 118.616 0.741 0.002 0.001 0.181
C1 C2 #8 H4 22 22 5 0 118.168 0.293 0.021 0.002 0.108
H4 C2 #8 C1 5 22 22 0 118.168 0.293 0.001 0.000 0.181
H3 C2 #8 H4 5 22 5 0 114.554 -0.384 0.002 -0.001 0.254
H4 C2 #8 H3 5 22 5 0 114.554 -0.384 0.001 0.000 0.254
O2 C3 #9 N2 7 3 10 0 121.662 -5.490 0.003 -0.027 0.771
N2 C3 #9 O2 10 3 7 0 121.662 -5.490 0.000 0.002 0.353
O2 C3 #9 C1 7 3 22 0 121.642 -0.209 0.003 0.000 0.300
C1 C3 #9 O2 22 3 7 0 121.642 -0.209 0.026 -0.004 0.300
N2 C3 #9 C1 10 3 22 0 116.688 3.037 0.000 -0.001 0.300
C1 C3 #9 N2 22 3 10 0 116.688 3.037 0.026 0.059 0.300
O3 C4 #10 O4 6 3 7 0 125.614 1.189 0.010 0.014 0.494
O4 C4 #10 O3 7 3 6 0 125.614 1.189 0.003 0.005 0.578
O3 C4 #10 C1 6 3 22 0 111.745 0.919 0.010 0.007 0.300
C1 C4 #10 O3 22 3 6 0 111.745 0.919 0.021 0.015 0.300
O4 C4 #10 C1 7 3 22 0 122.633 0.782 0.003 0.002 0.300
C1 C4 #10 O4 22 3 7 0 122.633 0.782 0.021 0.013 0.300
O3 C5 #11 C6 6 1 1 0 110.025 1.892 0.016 0.031 0.417
C6 C5 #11 O3 1 1 6 0 110.025 1.892 0.009 0.008 0.173
O3 C5 #11 H8 6 1 5 0 111.448 2.871 0.016 0.049 0.436
H8 C5 #11 O3 5 1 6 0 111.448 2.871 0.003 0.000 0.013
O3 C5 #11 H9 6 1 5 0 107.005 -1.572 0.016 -0.027 0.436
H9 C5 #11 O3 5 1 6 0 107.005 -1.572 0.002 0.000 0.013
C6 C5 #11 H8 1 1 5 0 111.527 0.978 0.009 0.005 0.227
H8 C5 #11 C6 5 1 1 0 111.527 0.978 0.003 0.001 0.070
C6 C5 #11 H9 1 1 5 0 109.619 -0.930 0.009 -0.005 0.227
H9 C5 #11 C6 5 1 1 0 109.619 -0.930 0.002 0.000 0.070
H8 C5 #11 H9 5 1 5 0 107.058 -1.778 0.003 -0.002 0.115
H9 C5 #11 H8 5 1 5 0 107.058 -1.778 0.002 -0.001 0.115
C5 C6 #12 H10 1 1 5 0 110.542 -0.007 0.009 0.000 0.227
H10 C6 #12 C5 5 1 1 0 110.542 -0.007 0.002 0.000 0.070
C5 C6 #12 H11 1 1 5 0 110.785 0.236 0.009 0.001 0.227
H11 C6 #12 C5 5 1 1 0 110.785 0.236 0.001 0.000 0.070
C5 C6 #12 H12 1 1 5 0 111.044 0.495 0.009 0.003 0.227
H12 C6 #12 C5 5 1 1 0 111.044 0.495 0.002 0.000 0.070
H10 C6 #12 H11 5 1 5 0 108.854 0.018 0.002 0.000 0.115
H11 C6 #12 H10 5 1 5 0 108.854 0.018 0.001 0.000 0.115
H10 C6 #12 H12 5 1 5 0 106.864 -1.972 0.002 -0.001 0.115
H12 C6 #12 H10 5 1 5 0 106.864 -1.972 0.002 -0.001 0.115
H11 C6 #12 H12 5 1 5 0 108.636 -0.200 0.001 0.000 0.115
H12 C6 #12 H11 5 1 5 0 108.636 -0.200 0.002 0.000 0.115
O1 C7 #13 H5 6 1 5 0 110.477 1.900 0.005 0.010 0.436
H5 C7 #13 O1 5 1 6 0 110.477 1.900 0.002 0.000 0.013
O1 C7 #13 H6 6 1 5 0 110.532 1.955 0.005 0.010 0.436
H6 C7 #13 O1 5 1 6 0 110.532 1.955 0.002 0.000 0.013
O1 C7 #13 H7 6 1 5 0 108.263 -0.314 0.005 -0.002 0.436
H7 C7 #13 O1 5 1 6 0 108.263 -0.314 0.000 0.000 0.013
H5 C7 #13 H6 5 1 5 0 110.332 1.496 0.002 0.001 0.115
H6 C7 #13 H5 5 1 5 0 110.332 1.496 0.002 0.001 0.115
H5 C7 #13 H7 5 1 5 0 108.545 -0.291 0.002 0.000 0.115
H7 C7 #13 H5 5 1 5 0 108.545 -0.291 0.000 0.000 0.115
H6 C7 #13 H7 5 1 5 0 108.622 -0.214 0.002 0.000 0.115
H7 C7 #13 H6 5 1 5 0 108.622 -0.214 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3322
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 C1 C2 #8 6 8 22 22 -60.455 0.000 0.000
O1 N1 C2 C1 #7 6 8 22 22 58.815 0.000 0.000
C1 N1 C2 O1 #1 22 8 22 6 -67.643 0.000 0.000
C3 N2 H1 H2 #15 3 10 28 28 17.996 -0.135 -0.019
C3 N2 H2 H1 #14 3 10 28 28 -17.769 -0.132 -0.019
H1 N2 H2 C3 #9 28 10 28 3 18.043 -0.136 -0.019
O2 C3 N2 C1 #7 7 3 10 22 -0.853 0.002 0.130
O2 C3 C1 N2 #6 7 3 22 10 0.853 0.002 0.130
N2 C3 C1 O2 #2 10 3 22 7 -0.812 0.002 0.130
O3 C4 O4 C1 #7 6 3 7 22 -0.979 0.003 0.130
O3 C4 C1 O4 #4 6 3 22 7 0.857 0.002 0.130
O4 C4 C1 O3 #3 7 3 22 6 -0.945 0.003 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3886
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #5 C1 #7 C2 6 8 22 22 0 99.555 0.220 0.000 0.000 0.297
O1 N1 #5 C1 #7 C3 6 8 22 3 0 -152.884 0.126 0.000 0.000 0.297
O1 N1 #5 C1 #7 C4 6 8 22 3 0 -8.488 0.283 0.000 0.000 0.297
O1 N1 #5 C2 #8 C1 6 8 22 22 0 -104.134 0.249 0.000 0.000 0.297
O1 N1 #5 C2 #8 H3 6 8 22 5 0 4.610 0.293 0.000 0.000 0.297
O1 N1 #5 C2 #8 H4 6 8 22 5 0 146.870 0.173 0.000 0.000 0.297
O2 C3 #9 N2 #6 H1 7 3 10 28 0 167.293 0.210 1.435 4.975 -0.454
O2 C3 #9 N2 #6 H2 7 3 10 28 0 7.769 1.084 1.435 4.975 -0.454
O2 C3 #9 C1 #7 N1 7 3 22 8 0 -152.056 0.266 0.000 0.400 0.400
O2 C3 #9 C1 #7 C2 7 3 22 22 0 -87.529 0.573 0.000 0.400 0.400
O2 C3 #9 C1 #7 C4 7 3 22 3 0 63.829 0.326 0.000 0.400 0.400
O3 C4 #10 C1 #7 N1 6 3 22 8 0 -77.891 0.000 0.000 0.000 0.000
O3 C4 #10 C1 #7 C2 6 3 22 22 0 -143.892 0.000 0.000 0.000 0.000
O3 C4 #10 C1 #7 C3 6 3 22 3 0 65.210 0.000 0.000 0.000 0.000
O3 C5 #11 C6 #12 H10 6 1 1 5 0 -55.817 0.226 -0.654 1.072 0.279
O3 C5 #11 C6 #12 H11 6 1 1 5 0 -176.571 0.005 -0.654 1.072 0.279
O3 C5 #11 C6 #12 H12 6 1 1 5 0 62.615 0.369 -0.654 1.072 0.279
O4 C4 #10 O3 #3 C5 7 3 6 1 0 -0.251 -0.253 0.682 7.184 -0.935
O4 C4 #10 C1 #7 N1 7 3 22 8 0 101.092 0.695 0.000 0.400 0.400
O4 C4 #10 C1 #7 C2 7 3 22 22 0 35.091 0.280 0.000 0.400 0.400
O4 C4 #10 C1 #7 C3 7 3 22 3 0 -115.807 0.719 0.000 0.400 0.400
N1 O1 #1 C7 #13 H5 8 6 1 5 0 -61.160 0.000 0.000 0.000 0.200
N1 O1 #1 C7 #13 H6 8 6 1 5 0 61.246 0.000 0.000 0.000 0.200
N1 O1 #1 C7 #13 H7 8 6 1 5 0 -179.894 0.000 0.000 0.000 0.200
N1 C1 #7 C2 #8 H3 8 22 22 5 0 -108.039 0.214 0.000 0.000 0.236
N1 C1 #7 C2 #8 H4 8 22 22 5 0 105.952 0.205 0.000 0.000 0.236
N1 C1 #7 C3 #9 N2 8 22 3 10 0 26.990 0.000 0.000 0.000 0.000
N1 C2 #8 C1 #7 C3 8 22 22 3 0 -103.048 0.192 0.000 0.000 0.236
N1 C2 #8 C1 #7 C4 8 22 22 3 0 105.762 0.205 0.000 0.000 0.236
N2 C3 #9 C1 #7 C2 10 3 22 22 0 91.517 0.000 0.000 0.000 0.000
N2 C3 #9 C1 #7 C4 10 3 22 3 0 -117.126 0.000 0.000 0.000 0.000
C1 N1 #5 O1 #1 C7 22 8 6 1 0 134.710 -0.852 0.900 -1.100 -0.500
C1 N1 #5 C2 #8 H3 22 8 22 5 0 108.743 0.272 0.000 0.000 0.297
C1 N1 #5 C2 #8 H4 22 8 22 5 0 -108.996 0.273 0.000 0.000 0.297
C1 C3 #9 N2 #6 H1 22 3 10 28 0 -11.752 0.249 0.000 6.000 0.000
C1 C3 #9 N2 #6 H2 22 3 10 28 0 -171.276 0.138 0.000 6.000 0.000
C1 C4 #10 O3 #3 C5 22 3 6 1 0 178.696 0.003 0.000 5.500 0.000
C2 N1 #5 O1 #1 C7 22 8 6 1 0 -159.479 -0.238 0.900 -1.100 -0.500
C2 N1 #5 C1 #7 C3 22 8 22 3 0 107.561 0.267 0.000 0.000 0.297
C2 N1 #5 C1 #7 C4 22 8 22 3 0 -108.043 0.269 0.000 0.000 0.297
C3 C1 #7 C2 #8 H3 3 22 22 5 0 148.914 0.125 0.000 0.000 0.236
C3 C1 #7 C2 #8 H4 3 22 22 5 0 2.905 0.235 0.000 0.000 0.236
C4 O3 #3 C5 #11 C6 3 6 1 1 0 -86.651 -0.157 -0.547 0.000 0.320
C4 O3 #3 C5 #11 H8 3 6 1 5 0 37.599 0.419 0.572 0.000 -0.304
C4 O3 #3 C5 #11 H9 3 6 1 5 0 154.325 -0.090 0.572 0.000 -0.304
C4 C1 #7 C2 #8 H3 3 22 22 5 0 -2.277 0.235 0.000 0.000 0.236
C4 C1 #7 C2 #8 H4 3 22 22 5 0 -148.286 0.129 0.000 0.000 0.236
H8 C5 #11 C6 #12 H10 5 1 1 5 0 179.978 0.000 0.284 -1.386 0.314
H8 C5 #11 C6 #12 H11 5 1 1 5 0 59.225 -0.808 0.284 -1.386 0.314
H8 C5 #11 C6 #12 H12 5 1 1 5 0 -61.590 -0.862 0.284 -1.386 0.314
H9 C5 #11 C6 #12 H10 5 1 1 5 0 61.594 -0.862 0.284 -1.386 0.314
H9 C5 #11 C6 #12 H11 5 1 1 5 0 -59.159 -0.807 0.284 -1.386 0.314
H9 C5 #11 C6 #12 H12 5 1 1 5 0 -179.974 0.000 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.5978
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-0.112 11.118 30.812 -19.694 -11.866 0.635
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 3.092 0.051 0.431 -0.381 8.181 3.558 0.076
O3 #3 O2 #2 3.675 -0.071 0.045 -0.116 21.851 3.526 0.076
O4 #4 O1 #1 3.300 -0.059 0.175 -0.235 10.169 3.526 0.076
O4 #4 O2 #2 3.743 -0.066 0.031 -0.097 28.441 3.493 0.076
N1 #5 O2 #2 3.612 -0.059 0.130 -0.189 16.128 3.805 0.067
N1 #5 O3 #3 3.139 0.257 0.756 -0.499 13.972 3.827 0.069
N1 #5 O4 #4 3.376 0.004 0.296 -0.292 17.236 3.805 0.067
N2 #6 O1 #1 4.051 -0.059 0.025 -0.085 11.661 3.742 0.071
N2 #6 O3 #3 3.633 -0.069 0.104 -0.173 31.018 3.742 0.071
N2 #6 N1 #5 2.794 2.336 3.704 -1.368 29.139 3.962 0.072
C2 #8 O2 #2 3.281 0.044 0.372 -0.328 1.790 3.776 0.066
C2 #8 O3 #3 3.676 -0.064 0.102 -0.166 1.207 3.799 0.067
C2 #8 O4 #4 2.975 0.504 1.121 -0.617 1.971 3.776 0.066
C2 #8 N2 #6 3.351 0.106 0.504 -0.399 2.461 3.938 0.070
C3 #9 O1 #1 3.728 -0.066 0.085 -0.152 -7.476 3.799 0.067
C3 #9 O3 #3 3.031 0.419 1.001 -0.582 -21.900 3.799 0.067
C3 #9 O4 #4 3.476 -0.040 0.186 -0.225 -25.365 3.776 0.066
C4 #10 O1 #1 2.694 2.056 3.292 -1.236 -11.761 3.799 0.067
C4 #10 O2 #2 3.101 0.239 0.711 -0.472 -32.439 3.776 0.066
C4 #10 N2 #6 3.541 -0.016 0.262 -0.279 -39.950 3.938 0.070
C5 #11 O1 #1 4.067 -0.057 0.025 -0.083 -4.065 3.771 0.068
C5 #11 O4 #4 2.712 1.609 2.684 -1.075 -14.389 3.747 0.067
C5 #11 N1 #5 4.436 -0.052 0.017 -0.069 -8.622 3.984 0.070
C5 #11 C1 #7 3.684 -0.049 0.169 -0.218 2.951 3.961 0.068
C5 #11 C3 #9 4.375 -0.052 0.019 -0.071 13.236 3.961 0.068
C6 #12 O1 #1 3.884 -0.066 0.046 -0.112 0.000 3.771 0.068
C6 #12 O4 #4 3.283 0.027 0.342 -0.315 0.000 3.747 0.067
C6 #12 C1 #7 4.386 -0.051 0.018 -0.069 0.000 3.961 0.068
C6 #12 C4 #10 3.131 0.493 1.116 -0.623 0.000 3.961 0.068
C7 #13 O3 #3 3.774 -0.068 0.067 -0.135 -10.455 3.771 0.068
C7 #13 N2 #6 4.459 -0.047 0.013 -0.059 -16.495 3.914 0.070
C7 #13 C1 #7 3.514 0.004 0.300 -0.296 3.092 3.961 0.068
C7 #13 C2 #8 3.568 -0.018 0.250 -0.268 -0.810 3.961 0.068
C7 #13 C3 #9 4.544 -0.044 0.011 -0.055 12.751 3.961 0.068
C7 #13 C4 #10 3.813 -0.064 0.110 -0.174 17.331 3.961 0.068
C7 #13 C6 #12 4.281 -0.055 0.023 -0.078 0.000 3.938 0.068
H1 #14 N1 #5 2.371 -0.001 0.069 -0.071 -21.113 2.657 0.017
H1 #14 C1 #7 2.582 0.278 0.599 -0.321 5.532 3.299 0.033
H1 #14 C2 #8 3.283 -0.033 0.035 -0.068 -1.548 3.299 0.033
H2 #15 O2 #2 2.493 -0.019 0.015 -0.033 -20.654 2.443 0.019
H2 #15 C1 #7 3.351 -0.032 0.027 -0.059 4.281 3.299 0.033
H3 #16 O1 #1 2.446 0.704 1.219 -0.515 -1.796 3.325 0.035
H3 #16 O4 #4 2.738 0.091 0.325 -0.234 -6.788 3.280 0.036
H3 #16 C3 #9 3.494 -0.026 0.045 -0.071 4.427 3.633 0.027
H3 #16 C4 #10 2.772 0.338 0.655 -0.316 6.353 3.633 0.027
H3 #16 C7 #13 3.797 -0.025 0.014 -0.040 2.417 3.599 0.028
H4 #17 O1 #1 3.282 -0.035 0.042 -0.077 -1.345 3.325 0.035
H4 #17 O2 #2 3.267 -0.036 0.038 -0.074 -5.706 3.280 0.036
H4 #17 N2 #6 3.395 -0.027 0.055 -0.081 -7.711 3.563 0.030
H4 #17 C3 #9 2.733 0.411 0.757 -0.347 5.637 3.633 0.027
H4 #17 C4 #10 3.500 -0.026 0.044 -0.070 5.051 3.633 0.027
H5 #18 O3 #3 3.412 -0.034 0.025 -0.060 0.000 3.325 0.035
H5 #18 N1 #5 2.589 0.892 1.417 -0.525 0.000 3.667 0.028
H5 #18 C1 #7 3.531 -0.027 0.039 -0.066 0.000 3.633 0.027
H5 #18 C4 #10 3.791 -0.026 0.016 -0.042 0.000 3.633 0.027
H6 #19 N1 #5 2.591 0.886 1.409 -0.523 0.000 3.667 0.028
H6 #19 C2 #8 3.764 -0.026 0.017 -0.044 0.000 3.633 0.027
H7 #20 N1 #5 3.287 -0.005 0.108 -0.113 0.000 3.667 0.028
H8 #21 O4 #4 2.444 0.612 1.097 -0.485 0.000 3.280 0.036
H8 #21 C4 #10 2.537 0.997 1.555 -0.558 0.000 3.633 0.027
H9 #22 C4 #10 3.228 0.001 0.119 -0.118 0.000 3.633 0.027
H10 #23 O1 #1 3.653 -0.028 0.010 -0.038 0.000 3.325 0.035
H10 #23 O3 #3 2.653 0.220 0.525 -0.306 0.000 3.325 0.035
H10 #23 C4 #10 3.538 -0.027 0.038 -0.065 0.000 3.633 0.027
H10 #23 C7 #13 3.684 -0.027 0.021 -0.048 0.000 3.599 0.028
H10 #23 H8 #21 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H10 #23 H9 #22 2.502 0.044 0.175 -0.132 0.000 2.970 0.022
H11 #24 O3 #3 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035
H11 #24 H8 #21 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H11 #24 H9 #22 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H12 #25 O1 #1 3.407 -0.034 0.026 -0.060 0.000 3.325 0.035
H12 #25 O3 #3 2.713 0.146 0.411 -0.265 0.000 3.325 0.035
H12 #25 O4 #4 2.824 0.036 0.228 -0.192 0.000 3.280 0.036
H12 #25 C4 #10 2.940 0.133 0.349 -0.217 0.000 3.633 0.027
H12 #25 H8 #21 2.538 0.028 0.149 -0.120 0.000 2.970 0.022
H12 #25 H9 #22 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N'-DICYANO-1,4-NAPHTHOQUINONE-DI-IMINE TETRATHIAFULVALENE 981051407
New Structure Name/Conformational Index: COCXUN
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=N C2 #2 C=C C3 #3 C=C C4 #4 C=N
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CSP C12 #12 CSP
N1 #13 NSP N2 #14 N=C N3 #15 NSP N4 #16 N=C
H2 #17 HC H3 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 2 C3 #3 2 C4 #4 3
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 4 C12 #12 4
N1 #13 42 N2 #14 9 N3 #15 42 N4 #16 9
H2 #17 5 H3 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000
H2 #17 0.000 H3 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.349 C2 #2 -0.136 C3 #3 -0.136 C4 #4 0.349
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
C9 #9 0.086 C10 #10 0.086 C11 #11 0.663 C12 #12 0.663
N1 #13 -0.557 N2 #14 -0.556 N3 #15 -0.557 N4 #16 -0.556
H2 #17 0.150 H3 #18 0.150 H5 #19 0.150 H6 #20 0.150
H7 #21 0.150 H8 #22 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 24.42249
Bond Stretching 2.56512
Angle Bending 8.73227
Out-of-Plane Bending 0.00000
Stretch-Bend 1.17228
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -1.52000
Total Torsion -1.52000
Nonbonded
vdW Repulsion 63.16559
vdW Attraction -28.69235
Net vdW 34.47324
Electrostatic -21.00042
RMS gradient = 5.45E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 3 2 1 1.489 1.468 0.021 0.142 4.565
C1 #1 C9 #9 3 37 1 1.491 1.457 0.034 0.351 4.488
C1 #1 N2 #14 3 9 0 1.297 1.290 0.007 0.034 10.077
C2 #2 C3 #3 2 2 0 1.335 1.333 0.002 0.002 9.505
C2 #2 H2 #17 2 5 0 1.086 1.083 0.003 0.003 5.170
C3 #3 C4 #4 2 3 1 1.489 1.468 0.021 0.142 4.565
C3 #3 H3 #18 2 5 0 1.086 1.083 0.003 0.003 5.170
C4 #4 C10 #10 3 37 1 1.491 1.457 0.034 0.353 4.488
C4 #4 N4 #16 3 9 0 1.297 1.290 0.007 0.035 10.077
C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.178 5.573
C5 #5 C10 #10 37 37 0 1.406 1.374 0.032 0.388 5.573
C5 #5 H5 #19 37 5 0 1.089 1.084 0.005 0.008 5.306
C6 #6 C7 #7 37 37 0 1.391 1.374 0.017 0.107 5.573
C6 #6 H6 #20 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.178 5.573
C7 #7 H7 #21 37 5 0 1.088 1.084 0.004 0.006 5.306
C8 #8 C9 #9 37 37 0 1.406 1.374 0.032 0.389 5.573
C8 #8 H8 #22 37 5 0 1.089 1.084 0.005 0.008 5.306
C9 #9 C10 #10 37 37 0 1.398 1.374 0.024 0.227 5.573
C11 #11 N1 #13 4 42 0 1.158 1.160 -0.002 0.003 16.582
C11 #11 N2 #14 4 9 1 1.337 1.338 -0.001 0.001 7.041
C12 #12 N3 #15 4 42 0 1.159 1.160 -0.001 0.002 16.582
C12 #12 N4 #16 4 9 1 1.337 1.338 -0.001 0.001 7.041
TOTAL BOND STRAIN ENERGY = 2.5651
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C9 2 3 37 2 115.776 112.935 2.841 0.169 0.973
C2 C1 #1 N2 2 3 9 1 125.732 122.253 3.479 0.215 0.831
C9 C1 #1 N2 37 3 9 1 118.492 119.569 -1.077 0.026 0.997
C1 C2 #2 C3 3 2 2 1 122.855 111.297 11.558 1.467 0.545
C1 C2 #2 H2 3 2 5 1 118.289 117.291 0.998 0.011 0.487
C3 C2 #2 H2 2 2 5 0 118.856 121.004 -2.148 0.055 0.535
C2 C3 #3 C4 2 2 3 1 122.861 111.297 11.564 1.469 0.545
C2 C3 #3 H3 2 2 5 0 118.859 121.004 -2.145 0.055 0.535
C4 C3 #3 H3 3 2 5 1 118.280 117.291 0.989 0.010 0.487
C3 C4 #4 C10 2 3 37 2 115.776 112.935 2.841 0.169 0.973
C3 C4 #4 N4 2 3 9 1 125.735 122.253 3.482 0.215 0.831
C10 C4 #4 N4 37 3 9 1 118.489 119.569 -1.080 0.026 0.997
C6 C5 #5 C10 37 37 37 0 120.645 119.977 0.668 0.007 0.669
C6 C5 #5 H5 37 37 5 0 118.513 120.571 -2.058 0.053 0.563
C10 C5 #5 H5 37 37 5 0 120.843 120.571 0.272 0.001 0.563
C5 C6 #6 C7 37 37 37 0 119.893 119.977 -0.084 0.000 0.669
C5 C6 #6 H6 37 37 5 0 120.007 120.571 -0.564 0.004 0.563
C7 C6 #6 H6 37 37 5 0 120.100 120.571 -0.471 0.003 0.563
C6 C7 #7 C8 37 37 37 0 119.892 119.977 -0.085 0.000 0.669
C6 C7 #7 H7 37 37 5 0 120.107 120.571 -0.464 0.003 0.563
C8 C7 #7 H7 37 37 5 0 120.001 120.571 -0.570 0.004 0.563
C7 C8 #8 C9 37 37 37 0 120.648 119.977 0.671 0.007 0.669
C7 C8 #8 H8 37 37 5 0 118.516 120.571 -2.055 0.053 0.563
C9 C8 #8 H8 37 37 5 0 120.836 120.571 0.265 0.001 0.563
C1 C9 #9 C8 3 37 37 1 119.174 114.475 4.699 0.374 0.798
C1 C9 #9 C10 3 37 37 1 121.370 114.475 6.895 0.792 0.798
C8 C9 #9 C10 37 37 37 0 119.456 119.977 -0.521 0.004 0.669
C4 C10 #10 C5 3 37 37 1 119.172 114.475 4.697 0.373 0.798
C4 C10 #10 C9 3 37 37 1 121.361 114.475 6.886 0.790 0.798
C5 C10 #10 C9 37 37 37 0 119.466 119.977 -0.511 0.004 0.669
N1 C11 #11 N2 42 4 9 1 178.619 180.000 -1.381 0.022 0.537
N3 C12 #12 N4 42 4 9 1 178.617 180.000 -1.383 0.023 0.537
C1 N2 #14 C11 3 9 4 1 120.109 113.272 6.837 1.165 1.194
C4 N4 #16 C12 3 9 4 1 120.110 113.272 6.838 1.166 1.194
TOTAL ANGLE STRAIN ENERGY = 8.7323
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C9 2 3 37 3 115.776 2.841 0.021 0.046 0.300
C9 C1 #1 C2 37 3 2 3 115.776 2.841 0.034 0.073 0.300
C2 C1 #1 N2 2 3 9 1 125.732 3.479 0.021 0.042 0.227
N2 C1 #1 C2 9 3 2 1 125.732 3.479 0.007 0.037 0.610
C9 C1 #1 N2 37 3 9 2 118.492 -1.077 0.034 -0.028 0.300
N2 C1 #1 C9 9 3 37 2 118.492 -1.077 0.007 -0.006 0.300
C1 C2 #2 C3 3 2 2 2 122.855 11.558 0.021 0.069 0.112
C3 C2 #2 C1 2 2 3 2 122.855 11.558 0.002 0.008 0.155
C1 C2 #2 H2 3 2 5 1 118.289 0.998 0.021 0.014 0.264
H2 C2 #2 C1 5 2 3 1 118.289 0.998 0.003 0.001 0.156
C3 C2 #2 H2 2 2 5 0 118.856 -2.148 0.002 -0.002 0.207
H2 C2 #2 C3 5 2 2 0 118.856 -2.148 0.003 -0.002 0.157
C2 C3 #3 C4 2 2 3 2 122.861 11.564 0.002 0.008 0.155
C4 C3 #3 C2 3 2 2 2 122.861 11.564 0.021 0.069 0.112
C2 C3 #3 H3 2 2 5 0 118.859 -2.145 0.002 -0.002 0.207
H3 C3 #3 C2 5 2 2 0 118.859 -2.145 0.003 -0.002 0.157
C4 C3 #3 H3 3 2 5 1 118.280 0.989 0.021 0.014 0.264
H3 C3 #3 C4 5 2 3 1 118.280 0.989 0.003 0.001 0.156
C3 C4 #4 C10 2 3 37 3 115.776 2.841 0.021 0.045 0.300
C10 C4 #4 C3 37 3 2 3 115.776 2.841 0.034 0.073 0.300
C3 C4 #4 N4 2 3 9 1 125.735 3.482 0.021 0.042 0.227
N4 C4 #4 C3 9 3 2 1 125.735 3.482 0.007 0.037 0.610
C10 C4 #4 N4 37 3 9 2 118.489 -1.080 0.034 -0.028 0.300
N4 C4 #4 C10 9 3 37 2 118.489 -1.080 0.007 -0.006 0.300
C6 C5 #5 C10 37 37 37 0 120.645 0.668 0.022 -0.015 -0.411
C10 C5 #5 C6 37 37 37 0 120.645 0.668 0.032 -0.022 -0.411
C6 C5 #5 H5 37 37 5 0 118.513 -2.058 0.022 -0.028 0.250
H5 C5 #5 C6 5 37 37 0 118.513 -2.058 0.005 -0.007 0.279
C10 C5 #5 H5 37 37 5 0 120.843 0.272 0.032 0.005 0.250
H5 C5 #5 C10 5 37 37 0 120.843 0.272 0.005 0.001 0.279
C5 C6 #6 C7 37 37 37 0 119.893 -0.084 0.022 0.002 -0.411
C7 C6 #6 C5 37 37 37 0 119.893 -0.084 0.017 0.001 -0.411
C5 C6 #6 H6 37 37 5 0 120.007 -0.564 0.022 -0.008 0.250
H6 C6 #6 C5 5 37 37 0 120.007 -0.564 0.004 -0.002 0.279
C7 C6 #6 H6 37 37 5 0 120.100 -0.471 0.017 -0.005 0.250
H6 C6 #6 C7 5 37 37 0 120.100 -0.471 0.004 -0.001 0.279
C6 C7 #7 C8 37 37 37 0 119.892 -0.085 0.017 0.001 -0.411
C8 C7 #7 C6 37 37 37 0 119.892 -0.085 0.022 0.002 -0.411
C6 C7 #7 H7 37 37 5 0 120.107 -0.464 0.017 -0.005 0.250
H7 C7 #7 C6 5 37 37 0 120.107 -0.464 0.004 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 120.001 -0.570 0.022 -0.008 0.250
H7 C7 #7 C8 5 37 37 0 120.001 -0.570 0.004 -0.002 0.279
C7 C8 #8 C9 37 37 37 0 120.648 0.671 0.022 -0.015 -0.411
C9 C8 #8 C7 37 37 37 0 120.648 0.671 0.032 -0.022 -0.411
C7 C8 #8 H8 37 37 5 0 118.516 -2.055 0.022 -0.028 0.250
H8 C8 #8 C7 5 37 37 0 118.516 -2.055 0.005 -0.007 0.279
C9 C8 #8 H8 37 37 5 0 120.836 0.265 0.032 0.005 0.250
H8 C8 #8 C9 5 37 37 0 120.836 0.265 0.005 0.001 0.279
C1 C9 #9 C8 3 37 37 1 119.174 4.699 0.034 0.072 0.179
C8 C9 #9 C1 37 37 3 1 119.174 4.699 0.032 0.082 0.217
C1 C9 #9 C10 3 37 37 1 121.370 6.895 0.034 0.106 0.179
C10 C9 #9 C1 37 37 3 1 121.370 6.895 0.024 0.092 0.217
C8 C9 #9 C10 37 37 37 0 119.456 -0.521 0.032 0.017 -0.411
C10 C9 #9 C8 37 37 37 0 119.456 -0.521 0.024 0.013 -0.411
C4 C10 #10 C5 3 37 37 1 119.172 4.697 0.034 0.072 0.179
C5 C10 #10 C4 37 37 3 1 119.172 4.697 0.032 0.082 0.217
C4 C10 #10 C9 3 37 37 1 121.361 6.886 0.034 0.106 0.179
C9 C10 #10 C4 37 37 3 1 121.361 6.886 0.024 0.092 0.217
C5 C10 #10 C9 37 37 37 0 119.466 -0.511 0.032 0.017 -0.411
C9 C10 #10 C5 37 37 37 0 119.466 -0.511 0.024 0.013 -0.411
C1 N2 #14 C11 3 9 4 2 120.109 6.837 0.007 0.036 0.300
C11 N2 #14 C1 4 9 3 2 120.109 6.837 -0.001 -0.006 0.300
C4 N4 #16 C12 3 9 4 2 120.110 6.838 0.007 0.036 0.300
C12 N4 #16 C4 4 9 3 2 120.110 6.838 -0.001 -0.006 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.1723
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C9 N2 #14 2 3 37 9 0.000 0.000 0.130
C2 C1 N2 C9 #9 2 3 9 37 0.000 0.000 0.130
C9 C1 N2 C2 #2 37 3 9 2 0.000 0.000 0.130
C1 C2 C3 H2 #17 3 2 2 5 0.000 0.000 0.012
C1 C2 H2 C3 #3 3 2 5 2 0.000 0.000 0.012
C3 C2 H2 C1 #1 2 2 5 3 0.000 0.000 0.012
C2 C3 C4 H3 #18 2 2 3 5 0.000 0.000 0.012
C2 C3 H3 C4 #4 2 2 5 3 0.000 0.000 0.012
C4 C3 H3 C2 #2 3 2 5 2 0.000 0.000 0.012
C3 C4 C10 N4 #16 2 3 37 9 0.000 0.000 0.130
C3 C4 N4 C10 #10 2 3 9 37 0.000 0.000 0.130
C10 C4 N4 C3 #3 37 3 9 2 0.000 0.000 0.130
C6 C5 C10 H5 #19 37 37 37 5 0.000 0.000 0.015
C6 C5 H5 C10 #10 37 37 5 37 0.000 0.000 0.015
C10 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #20 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #21 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H8 #22 37 37 37 5 0.000 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 0.000 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 0.000 0.000 0.015
C1 C9 C8 C10 #10 3 37 37 37 0.000 0.000 0.027
C1 C9 C10 C8 #8 3 37 37 37 0.000 0.000 0.027
C8 C9 C10 C1 #1 37 37 37 3 0.000 0.000 0.027
C4 C10 C5 C9 #9 3 37 37 37 0.000 0.000 0.027
C4 C10 C9 C5 #5 3 37 37 37 0.000 0.000 0.027
C5 C10 C9 C4 #4 37 37 37 3 0.000 0.000 0.027
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 3 2 2 3 0 -0.004 0.000 0.000 12.000 0.000
C1 C2 #2 C3 #3 H3 3 2 2 5 0 179.998 0.000 0.000 12.000 0.000
C1 C9 #9 C8 #8 C7 3 37 37 37 0 179.997 0.000 0.000 7.000 0.000
C1 C9 #9 C8 #8 H8 3 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C1 C9 #9 C10 #10 C4 3 37 37 3 0 0.004 0.000 0.000 7.000 0.000
C1 C9 #9 C10 #10 C5 3 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
C2 C1 #1 C9 #9 C8 2 3 37 37 1 180.000 0.000 0.000 2.500 0.000
C2 C1 #1 C9 #9 C10 2 3 37 37 1 -0.003 0.000 0.000 2.500 0.000
C2 C1 #1 N2 #14 C11 2 3 9 4 0 -0.005 0.000 0.000 16.000 0.000
C2 C3 #3 C4 #4 C10 2 2 3 37 1 0.005 0.000 0.000 2.500 0.000
C2 C3 #3 C4 #4 N4 2 2 3 9 1 179.998 0.000 0.296 1.514 0.481
C3 C2 #2 C1 #1 C9 2 2 3 37 1 0.003 0.000 0.000 2.500 0.000
C3 C2 #2 C1 #1 N2 2 2 3 9 1 -179.997 0.000 0.296 1.514 0.481
C3 C4 #4 C10 #10 C5 2 3 37 37 1 179.999 0.000 0.000 2.500 0.000
C3 C4 #4 C10 #10 C9 2 3 37 37 1 -0.005 0.000 0.000 2.500 0.000
C3 C4 #4 N4 #16 C12 2 3 9 4 0 0.005 0.000 0.000 16.000 0.000
C4 C3 #3 C2 #2 H2 3 2 2 5 0 179.996 0.000 0.000 12.000 0.000
C4 C10 #10 C5 #5 C6 3 37 37 37 0 179.997 0.000 0.000 7.000 0.000
C4 C10 #10 C5 #5 H5 3 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
C4 C10 #10 C9 #9 C8 3 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C5 C10 #10 C4 #4 N4 37 37 3 9 1 0.005 0.000 0.000 2.500 0.000
C5 C10 #10 C9 #9 C8 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C6 C5 #5 C10 #10 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 H5 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C8 C9 #9 C1 #1 N2 37 37 3 9 1 -0.001 0.000 0.000 2.500 0.000
C9 C1 #1 C2 #2 H2 37 3 2 5 1 -179.997 0.000 0.000 2.500 0.000
C9 C1 #1 N2 #14 C11 37 3 9 4 0 179.995 0.000 0.000 16.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C9 C10 #10 C4 #4 N4 37 37 3 9 1 -179.999 0.000 0.000 2.500 0.000
C9 C10 #10 C5 #5 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C10 C4 #4 C3 #3 H3 37 3 2 5 1 -179.997 0.000 0.000 2.500 0.000
C10 C4 #4 N4 #16 C12 37 3 9 4 0 179.998 0.000 0.000 16.000 0.000
C10 C5 #5 C6 #6 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C10 C9 #9 C1 #1 N2 37 37 3 9 1 179.997 0.000 0.000 2.500 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
N2 C1 #1 C2 #2 H2 9 3 2 5 1 0.003 -0.760 -0.290 1.519 -0.470
N4 C4 #4 C3 #3 H3 9 3 2 5 1 -0.004 -0.760 -0.290 1.519 -0.470
H2 C2 #2 C3 #3 H3 5 2 2 5 0 -0.002 0.000 0.000 12.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.5200
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.473 34.473 63.166 -28.692 -21.000 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.951 1.241 2.187 -0.946 10.133 3.984 0.068
C5 #5 C1 #1 3.802 -0.047 0.170 -0.217 -3.389 4.095 0.067
C5 #5 C2 #2 4.276 -0.067 0.053 -0.119 1.561 4.193 0.068
C5 #5 C3 #3 3.818 -0.031 0.219 -0.250 1.310 4.193 0.068
C6 #6 C1 #1 4.296 -0.062 0.036 -0.098 -4.004 4.095 0.067
C6 #6 C4 #4 3.789 -0.045 0.178 -0.222 -3.400 4.095 0.067
C7 #7 C1 #1 3.789 -0.045 0.178 -0.222 -3.400 4.095 0.067
C7 #7 C4 #4 4.296 -0.062 0.036 -0.098 -4.004 4.095 0.067
C8 #8 C2 #2 3.818 -0.031 0.219 -0.250 1.310 4.193 0.068
C8 #8 C3 #3 4.276 -0.067 0.053 -0.119 1.561 4.193 0.068
C8 #8 C4 #4 3.802 -0.047 0.170 -0.217 -3.389 4.095 0.067
C8 #8 C5 #5 2.782 4.146 6.054 -1.908 1.979 4.193 0.068
C9 #9 C3 #3 2.870 3.035 4.598 -1.564 -0.997 4.193 0.068
C9 #9 C6 #6 2.805 3.817 5.625 -1.808 -1.128 4.193 0.068
C10 #10 C2 #2 2.870 3.033 4.597 -1.563 -0.997 4.193 0.068
C10 #10 C7 #7 2.805 3.818 5.627 -1.809 -1.128 4.193 0.068
C11 #11 C2 #2 2.838 3.250 4.881 -1.632 -7.755 4.174 0.068
C11 #11 C3 #3 4.170 -0.068 0.068 -0.136 -7.075 4.174 0.068
C11 #11 C8 #8 4.132 -0.068 0.077 -0.145 -7.898 4.174 0.068
C11 #11 C9 #9 3.642 0.036 0.365 -0.329 3.856 4.174 0.068
C11 #11 C10 #10 4.801 -0.043 0.011 -0.054 3.913 4.174 0.068
C12 #12 C2 #2 4.170 -0.068 0.068 -0.136 -7.075 4.174 0.068
C12 #12 C3 #3 2.838 3.249 4.880 -1.631 -7.755 4.174 0.068
C12 #12 C5 #5 4.132 -0.068 0.077 -0.145 -7.899 4.174 0.068
C12 #12 C9 #9 4.801 -0.043 0.011 -0.054 3.913 4.174 0.068
C12 #12 C10 #10 3.642 0.036 0.365 -0.329 3.856 4.174 0.068
N1 #13 C1 #1 3.330 0.126 0.541 -0.415 -14.341 3.938 0.070
N1 #13 C2 #2 3.528 0.042 0.378 -0.336 7.011 4.055 0.068
N2 #14 C3 #3 3.681 -0.037 0.197 -0.234 5.032 4.015 0.066
N2 #14 C4 #4 4.246 -0.056 0.022 -0.078 -15.015 3.892 0.069
N2 #14 C7 #7 4.192 -0.062 0.038 -0.100 6.529 4.015 0.066
N2 #14 C8 #8 2.797 2.476 3.847 -1.371 7.297 4.015 0.066
N2 #14 C10 #10 3.674 -0.035 0.202 -0.237 -3.205 4.015 0.066
N3 #15 C3 #3 3.528 0.042 0.378 -0.336 7.010 4.055 0.068
N3 #15 C4 #4 3.330 0.126 0.541 -0.415 -14.341 3.938 0.070
N4 #16 C1 #1 4.247 -0.056 0.022 -0.078 -15.015 3.892 0.069
N4 #16 C2 #2 3.681 -0.037 0.197 -0.234 5.032 4.015 0.066
N4 #16 C5 #5 2.797 2.476 3.847 -1.371 7.297 4.015 0.066
N4 #16 C6 #6 4.192 -0.062 0.038 -0.100 6.529 4.015 0.066
N4 #16 C9 #9 3.674 -0.035 0.202 -0.237 -3.205 4.015 0.066
H2 #17 C4 #4 3.458 -0.024 0.051 -0.076 3.721 3.633 0.027
H2 #17 C9 #9 3.510 -0.016 0.065 -0.082 0.905 3.793 0.025
H2 #17 C10 #10 3.956 -0.023 0.014 -0.037 1.072 3.793 0.025
H2 #17 C11 #11 2.576 1.122 1.701 -0.578 12.578 3.763 0.025
H2 #17 N1 #13 2.919 0.114 0.331 -0.217 -9.348 3.563 0.030
H2 #17 N2 #14 2.763 0.220 0.503 -0.283 -7.384 3.489 0.031
H3 #18 C1 #1 3.458 -0.024 0.051 -0.076 3.721 3.633 0.027
H3 #18 C9 #9 3.956 -0.023 0.014 -0.037 1.072 3.793 0.025
H3 #18 C10 #10 3.510 -0.016 0.065 -0.082 0.905 3.793 0.025
H3 #18 C12 #12 2.576 1.123 1.701 -0.579 12.579 3.763 0.025
H3 #18 N3 #15 2.918 0.114 0.331 -0.217 -9.348 3.563 0.030
H3 #18 N4 #16 2.763 0.220 0.503 -0.283 -7.384 3.489 0.031
H3 #18 H2 #17 2.383 0.122 0.302 -0.180 2.303 2.970 0.022
H5 #19 C4 #4 2.716 0.446 0.807 -0.361 4.719 3.633 0.027
H5 #19 C7 #7 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H5 #19 C8 #8 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025
H5 #19 C9 #9 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025
H5 #19 C12 #12 3.722 -0.025 0.029 -0.054 8.756 3.763 0.025
H5 #19 N4 #16 2.476 0.948 1.519 -0.572 -10.964 3.489 0.031
H6 #20 C8 #8 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H6 #20 C9 #9 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025
H6 #20 C10 #10 3.419 -0.007 0.090 -0.097 0.928 3.793 0.025
H6 #20 H5 #19 2.459 0.066 0.213 -0.147 2.233 2.970 0.022
H7 #21 C5 #5 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H7 #21 C9 #9 3.419 -0.007 0.090 -0.097 0.928 3.793 0.025
H7 #21 C10 #10 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025
H7 #21 H6 #20 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H8 #22 C1 #1 2.716 0.446 0.807 -0.361 4.719 3.633 0.027
H8 #22 C5 #5 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025
H8 #22 C6 #6 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H8 #22 C10 #10 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025
H8 #22 C11 #11 3.722 -0.025 0.029 -0.054 8.756 3.763 0.025
H8 #22 N2 #14 2.476 0.948 1.519 -0.572 -10.964 3.489 0.031
H8 #22 H7 #21 2.459 0.066 0.213 -0.147 2.233 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
NAPHTHO(L,2-E)TETRAZOLO(L,5-B)-AS-TRIAZINE 981051407
New Structure Name/Conformational Index: COGDEH
RING 1 HAS 4 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
SUBRING 2 has 6 PI electrons
SUBRING 3 has 4 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL
N5 #5 N=C N6 #6 N=C C1 #7 C5A C2 #8 C=N
C3 #9 C=N C4 #10 C=C C5 #11 C=C C6 #12 CB
C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB
C11 #17 CB H4 #18 HC H5 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC H11 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39
N5 #5 9 N6 #6 9 C1 #7 63 C2 #8 3
C3 #9 3 C4 #10 2 C5 #11 2 C6 #12 37
C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37
C11 #17 37 H4 #18 5 H5 #19 5 H8 #20 5
H9 #21 5 H10 #22 5 H11 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000
N5 #5 0.000 N6 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
C11 #17 0.000 H4 #18 0.000 H5 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772
N5 #5 -0.652 N6 #6 -0.576 C1 #7 0.312 C2 #8 0.436
C3 #9 0.364 C4 #10 -0.136 C5 #11 -0.178 C6 #12 0.028
C7 #13 0.086 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150
C11 #17 -0.150 H4 #18 0.150 H5 #19 0.150 H8 #20 0.150
H9 #21 0.150 H10 #22 0.150 H11 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 106.99152
Bond Stretching 2.97237
Angle Bending 6.66439
Out-of-Plane Bending 0.00000
Stretch-Bend 1.12766
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.68300
Total Torsion -0.68300
Nonbonded
vdW Repulsion 58.29673
vdW Attraction -26.97737
Net vdW 31.31936
Electrostatic 65.59074
RMS gradient = 3.08E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 66 66 0 1.377 1.368 0.009 0.021 3.874
N1 #1 C1 #7 66 63 0 1.317 1.313 0.004 0.012 8.326
N2 #2 N3 #3 66 65 0 1.327 1.323 0.004 0.007 7.243
N3 #3 N4 #4 65 39 0 1.338 1.339 -0.001 0.001 5.513
N4 #4 N5 #5 39 9 1 1.353 1.337 0.016 0.080 4.685
N4 #4 C1 #7 39 63 0 1.386 1.364 0.022 0.210 6.301
N5 #5 C2 #8 9 3 0 1.302 1.290 0.012 0.100 10.077
N6 #6 C1 #7 9 63 1 1.361 1.345 0.016 0.121 6.824
N6 #6 C3 #9 9 3 0 1.304 1.290 0.014 0.141 10.077
C2 #8 C3 #9 3 3 1 1.535 1.489 0.046 0.607 4.418
C2 #8 C4 #10 3 2 1 1.478 1.468 0.010 0.032 4.565
C3 #9 C7 #13 3 37 1 1.481 1.457 0.024 0.179 4.488
C4 #10 C5 #11 2 2 0 1.336 1.333 0.003 0.008 9.505
C4 #10 H4 #18 2 5 0 1.085 1.083 0.002 0.001 5.170
C5 #11 C6 #12 2 37 1 1.463 1.449 0.014 0.071 5.007
C5 #11 H5 #19 2 5 0 1.087 1.083 0.004 0.006 5.170
C6 #12 C7 #13 37 37 0 1.401 1.374 0.027 0.278 5.573
C6 #12 C8 #14 37 37 0 1.401 1.374 0.027 0.280 5.573
C7 #13 C11 #17 37 37 0 1.401 1.374 0.027 0.285 5.573
C8 #14 C9 #15 37 37 0 1.397 1.374 0.023 0.207 5.573
C8 #14 H8 #20 37 5 0 1.088 1.084 0.004 0.007 5.306
C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.141 5.573
C9 #15 H9 #21 37 5 0 1.088 1.084 0.004 0.006 5.306
C10 #16 C11 #17 37 37 0 1.394 1.374 0.020 0.159 5.573
C10 #16 H10 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C11 #17 H11 #23 37 5 0 1.088 1.084 0.004 0.007 5.306
TOTAL BOND STRAIN ENERGY = 2.9724
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C1 66 66 63 0 106.338 106.735 -0.397 0.005 1.406
N1 N2 #2 N3 66 66 65 0 111.328 111.306 0.022 0.000 1.932
N2 N3 #3 N4 66 65 39 0 105.165 106.360 -1.195 0.050 1.589
N3 N4 #4 N5 65 39 9 1 122.736 122.487 0.249 0.002 1.170
N3 N4 #4 C1 65 39 63 0 109.902 112.087 -2.185 0.136 1.284
N5 N4 #4 C1 9 39 63 1 127.362 127.725 -0.363 0.003 0.981
N4 N5 #5 C2 39 9 3 1 111.836 108.538 3.298 0.325 1.396
C1 N6 #6 C3 63 9 3 1 115.071 109.989 5.082 0.681 1.247
N1 C1 #7 N4 66 63 39 0 107.268 110.865 -3.597 0.294 1.012
N1 C1 #7 N6 66 63 9 1 131.209 133.020 -1.811 0.066 0.912
N4 C1 #7 N6 39 63 9 1 121.523 121.741 -0.218 0.001 1.068
N5 C2 #8 C3 9 3 3 1 122.872 115.704 7.168 1.123 1.050
N5 C2 #8 C4 9 3 2 1 119.509 122.253 -2.744 0.140 0.831
C3 C2 #8 C4 3 3 2 2 117.619 113.239 4.380 0.390 0.957
N6 C3 #9 C2 9 3 3 1 121.336 115.704 5.632 0.701 1.050
N6 C3 #9 C7 9 3 37 1 120.736 119.569 1.167 0.030 0.997
C2 C3 #9 C7 3 3 37 2 117.928 114.949 2.979 0.178 0.932
C2 C4 #10 C5 3 2 2 1 121.179 111.297 9.882 1.086 0.545
C2 C4 #10 H4 3 2 5 1 116.967 117.291 -0.324 0.001 0.487
C5 C4 #10 H4 2 2 5 0 121.854 121.004 0.850 0.008 0.535
C4 C5 #11 C6 2 2 37 1 122.532 117.508 5.024 0.319 0.598
C4 C5 #11 H5 2 2 5 0 119.564 121.004 -1.440 0.025 0.535
C6 C5 #11 H5 37 2 5 1 117.904 117.423 0.481 0.002 0.491
C5 C6 #12 C7 2 37 37 1 121.442 119.695 1.747 0.047 0.712
C5 C6 #12 C8 2 37 37 1 119.615 119.695 -0.080 0.000 0.712
C7 C6 #12 C8 37 37 37 0 118.943 119.977 -1.034 0.016 0.669
C3 C7 #13 C6 3 37 37 1 119.301 114.475 4.826 0.394 0.798
C3 C7 #13 C11 3 37 37 1 120.180 114.475 5.705 0.547 0.798
C6 C7 #13 C11 37 37 37 0 120.519 119.977 0.542 0.004 0.669
C6 C8 #14 C9 37 37 37 0 120.507 119.977 0.530 0.004 0.669
C6 C8 #14 H8 37 37 5 0 120.801 120.571 0.230 0.001 0.563
C9 C8 #14 H8 37 37 5 0 118.691 120.571 -1.880 0.044 0.563
C8 C9 #15 C10 37 37 37 0 120.172 119.977 0.195 0.001 0.669
C8 C9 #15 H9 37 37 5 0 119.953 120.571 -0.618 0.005 0.563
C10 C9 #15 H9 37 37 5 0 119.875 120.571 -0.696 0.006 0.563
C9 C10 #16 C11 37 37 37 0 119.919 119.977 -0.058 0.000 0.669
C9 C10 #16 H10 37 37 5 0 120.115 120.571 -0.456 0.003 0.563
C11 C10 #16 H10 37 37 5 0 119.966 120.571 -0.605 0.005 0.563
C7 C11 #17 C10 37 37 37 0 119.940 119.977 -0.037 0.000 0.669
C7 C11 #17 H11 37 37 5 0 120.786 120.571 0.215 0.001 0.563
C10 C11 #17 H11 37 37 5 0 119.274 120.571 -1.297 0.021 0.563
TOTAL ANGLE STRAIN ENERGY = 6.6644
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C1 66 66 63 0 106.338 -0.397 0.009 -0.001 0.077
C1 N1 #1 N2 63 66 66 0 106.338 -0.397 0.004 -0.001 0.234
N1 N2 #2 N3 66 66 65 0 111.328 0.022 0.009 0.000 0.101
N3 N2 #2 N1 65 66 66 0 111.328 0.022 0.004 0.000 0.199
N2 N3 #3 N4 66 65 39 0 105.165 -1.195 0.004 -0.003 0.258
N4 N3 #3 N2 39 65 66 0 105.165 -1.195 -0.001 0.001 0.397
N3 N4 #4 N5 65 39 9 1 122.736 0.249 -0.001 0.000 0.300
N5 N4 #4 N3 9 39 65 1 122.736 0.249 0.016 0.003 0.300
N3 N4 #4 C1 65 39 63 0 109.902 -2.185 -0.001 0.003 0.506
C1 N4 #4 N3 63 39 65 0 109.902 -2.185 0.022 -0.090 0.741
N5 N4 #4 C1 9 39 63 1 127.362 -0.363 0.016 -0.004 0.300
C1 N4 #4 N5 63 39 9 1 127.362 -0.363 0.022 -0.006 0.300
N4 N5 #5 C2 39 9 3 2 111.836 3.298 0.016 0.039 0.300
C2 N5 #5 N4 3 9 39 2 111.836 3.298 0.012 0.030 0.300
C1 N6 #6 C3 63 9 3 2 115.071 5.082 0.016 0.061 0.300
C3 N6 #6 C1 3 9 63 2 115.071 5.082 0.014 0.054 0.300
N1 C1 #7 N4 66 63 39 0 107.268 -3.597 0.004 -0.021 0.525
N4 C1 #7 N1 39 63 66 0 107.268 -3.597 0.022 -0.087 0.436
N1 C1 #7 N6 66 63 9 1 131.209 -1.811 0.004 -0.006 0.300
N6 C1 #7 N1 9 63 66 1 131.209 -1.811 0.016 -0.022 0.300
N4 C1 #7 N6 39 63 9 1 121.523 -0.218 0.022 -0.004 0.300
N6 C1 #7 N4 9 63 39 1 121.523 -0.218 0.016 -0.003 0.300
N5 C2 #8 C3 9 3 3 1 122.872 7.168 0.012 0.064 0.300
C3 C2 #8 N5 3 3 9 1 122.872 7.168 0.046 0.247 0.300
N5 C2 #8 C4 9 3 2 1 119.509 -2.744 0.012 -0.050 0.610
C4 C2 #8 N5 2 3 9 1 119.509 -2.744 0.010 -0.016 0.227
C3 C2 #8 C4 3 3 2 3 117.619 4.380 0.046 0.151 0.300
C4 C2 #8 C3 2 3 3 3 117.619 4.380 0.010 0.033 0.300
N6 C3 #9 C2 9 3 3 1 121.336 5.632 0.014 0.060 0.300
C2 C3 #9 N6 3 3 9 1 121.336 5.632 0.046 0.194 0.300
N6 C3 #9 C7 9 3 37 2 120.736 1.167 0.014 0.012 0.300
C7 C3 #9 N6 37 3 9 2 120.736 1.167 0.024 0.021 0.300
C2 C3 #9 C7 3 3 37 3 117.928 2.979 0.046 0.103 0.300
C7 C3 #9 C2 37 3 3 3 117.928 2.979 0.024 0.054 0.300
C2 C4 #10 C5 3 2 2 2 121.179 9.882 0.010 0.028 0.112
C5 C4 #10 C2 2 2 3 2 121.179 9.882 0.003 0.013 0.155
C2 C4 #10 H4 3 2 5 1 116.967 -0.324 0.010 -0.002 0.264
H4 C4 #10 C2 5 2 3 1 116.967 -0.324 0.002 0.000 0.156
C5 C4 #10 H4 2 2 5 0 121.854 0.850 0.003 0.002 0.207
H4 C4 #10 C5 5 2 2 0 121.854 0.850 0.002 0.001 0.157
C4 C5 #11 C6 2 2 37 2 122.532 5.024 0.003 0.006 0.143
C6 C5 #11 C4 37 2 2 2 122.532 5.024 0.014 0.031 0.172
C4 C5 #11 H5 2 2 5 0 119.564 -1.440 0.003 -0.003 0.207
H5 C5 #11 C4 5 2 2 0 119.564 -1.440 0.004 -0.002 0.157
C6 C5 #11 H5 37 2 5 2 117.904 0.481 0.014 0.005 0.288
H5 C5 #11 C6 5 2 37 2 117.904 0.481 0.004 0.001 0.153
C5 C6 #12 C7 2 37 37 1 121.442 1.747 0.014 0.020 0.321
C7 C6 #12 C5 37 37 2 1 121.442 1.747 0.027 0.028 0.235
C5 C6 #12 C8 2 37 37 1 119.615 -0.080 0.014 -0.001 0.321
C8 C6 #12 C5 37 37 2 1 119.615 -0.080 0.027 -0.001 0.235
C7 C6 #12 C8 37 37 37 0 118.943 -1.034 0.027 0.029 -0.411
C8 C6 #12 C7 37 37 37 0 118.943 -1.034 0.027 0.029 -0.411
C3 C7 #13 C6 3 37 37 1 119.301 4.826 0.024 0.052 0.179
C6 C7 #13 C3 37 37 3 1 119.301 4.826 0.027 0.071 0.217
C3 C7 #13 C11 3 37 37 1 120.180 5.705 0.024 0.062 0.179
C11 C7 #13 C3 37 37 3 1 120.180 5.705 0.027 0.085 0.217
C6 C7 #13 C11 37 37 37 0 120.519 0.542 0.027 -0.015 -0.411
C11 C7 #13 C6 37 37 37 0 120.519 0.542 0.027 -0.015 -0.411
C6 C8 #14 C9 37 37 37 0 120.507 0.530 0.027 -0.015 -0.411
C9 C8 #14 C6 37 37 37 0 120.507 0.530 0.023 -0.013 -0.411
C6 C8 #14 H8 37 37 5 0 120.801 0.230 0.027 0.004 0.250
H8 C8 #14 C6 5 37 37 0 120.801 0.230 0.004 0.001 0.279
C9 C8 #14 H8 37 37 5 0 118.691 -1.880 0.023 -0.027 0.250
H8 C8 #14 C9 5 37 37 0 118.691 -1.880 0.004 -0.006 0.279
C8 C9 #15 C10 37 37 37 0 120.172 0.195 0.023 -0.005 -0.411
C10 C9 #15 C8 37 37 37 0 120.172 0.195 0.019 -0.004 -0.411
C8 C9 #15 H9 37 37 5 0 119.953 -0.618 0.023 -0.009 0.250
H9 C9 #15 C8 5 37 37 0 119.953 -0.618 0.004 -0.002 0.279
C10 C9 #15 H9 37 37 5 0 119.875 -0.696 0.019 -0.008 0.250
H9 C9 #15 C10 5 37 37 0 119.875 -0.696 0.004 -0.002 0.279
C9 C10 #16 C11 37 37 37 0 119.919 -0.058 0.019 0.001 -0.411
C11 C10 #16 C9 37 37 37 0 119.919 -0.058 0.020 0.001 -0.411
C9 C10 #16 H10 37 37 5 0 120.115 -0.456 0.019 -0.005 0.250
H10 C10 #16 C9 5 37 37 0 120.115 -0.456 0.004 -0.001 0.279
C11 C10 #16 H10 37 37 5 0 119.966 -0.605 0.020 -0.008 0.250
H10 C10 #16 C11 5 37 37 0 119.966 -0.605 0.004 -0.002 0.279
C7 C11 #17 C10 37 37 37 0 119.940 -0.037 0.027 0.001 -0.411
C10 C11 #17 C7 37 37 37 0 119.940 -0.037 0.020 0.001 -0.411
C7 C11 #17 H11 37 37 5 0 120.786 0.215 0.027 0.004 0.250
H11 C11 #17 C7 5 37 37 0 120.786 0.215 0.004 0.001 0.279
C10 C11 #17 H11 37 37 5 0 119.274 -1.297 0.020 -0.017 0.250
H11 C11 #17 C10 5 37 37 0 119.274 -1.297 0.004 -0.004 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 1.1277
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N3 N4 N5 C1 #7 65 39 9 63 0.000 0.000 0.020
N3 N4 C1 N5 #5 65 39 63 9 0.000 0.000 0.020
N5 N4 C1 N3 #3 9 39 63 65 0.000 0.000 0.020
N1 C1 N4 N6 #6 66 63 39 9 0.000 0.000 0.050
N1 C1 N6 N4 #4 66 63 9 39 0.000 0.000 0.050
N4 C1 N6 N1 #1 39 63 9 66 0.000 0.000 0.050
N5 C2 C3 C4 #10 9 3 3 2 0.000 0.000 0.130
N5 C2 C4 C3 #9 9 3 2 3 0.000 0.000 0.130
C3 C2 C4 N5 #5 3 3 2 9 0.000 0.000 0.130
N6 C3 C2 C7 #13 9 3 3 37 0.000 0.000 0.130
N6 C3 C7 C2 #8 9 3 37 3 0.000 0.000 0.130
C2 C3 C7 N6 #6 3 3 37 9 0.000 0.000 0.130
C2 C4 C5 H4 #18 3 2 2 5 0.000 0.000 0.012
C2 C4 H4 C5 #11 3 2 5 2 0.000 0.000 0.012
C5 C4 H4 C2 #8 2 2 5 3 0.000 0.000 0.012
C4 C5 C6 H5 #19 2 2 37 5 0.000 0.000 0.017
C4 C5 H5 C6 #12 2 2 5 37 0.000 0.000 0.017
C6 C5 H5 C4 #10 37 2 5 2 0.000 0.000 0.017
C5 C6 C7 C8 #14 2 37 37 37 0.000 0.000 0.031
C5 C6 C8 C7 #13 2 37 37 37 0.000 0.000 0.031
C7 C6 C8 C5 #11 37 37 37 2 0.000 0.000 0.031
C3 C7 C6 C11 #17 3 37 37 37 0.000 0.000 0.027
C3 C7 C11 C6 #12 3 37 37 37 0.000 0.000 0.027
C6 C7 C11 C3 #9 37 37 37 3 0.000 0.000 0.027
C6 C8 C9 H8 #20 37 37 37 5 0.000 0.000 0.015
C6 C8 H8 C9 #15 37 37 5 37 0.000 0.000 0.015
C9 C8 H8 C6 #12 37 37 5 37 0.000 0.000 0.015
C8 C9 C10 H9 #21 37 37 37 5 0.000 0.000 0.015
C8 C9 H9 C10 #16 37 37 5 37 0.000 0.000 0.015
C10 C9 H9 C8 #14 37 37 5 37 0.000 0.000 0.015
C9 C10 C11 H10 #22 37 37 37 5 0.000 0.000 0.015
C9 C10 H10 C11 #17 37 37 5 37 0.000 0.000 0.015
C11 C10 H10 C9 #15 37 37 5 37 0.000 0.000 0.015
C7 C11 C10 H11 #23 37 37 37 5 0.000 0.000 0.015
C7 C11 H11 C10 #16 37 37 5 37 0.000 0.000 0.015
C10 C11 H11 C7 #13 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 N4 66 66 65 39 0 0.002 0.000 0.000 7.000 0.000
N1 C1 #7 N4 #4 N3 66 63 39 65 0 0.008 0.000 0.000 4.000 0.000
N1 C1 #7 N4 #4 N5 66 63 39 9 0 179.998 0.000 0.000 4.000 0.000
N1 C1 #7 N6 #6 C3 66 63 9 3 1 179.993 0.000 0.000 1.800 0.000
N2 N1 #1 C1 #7 N4 66 66 63 39 0 -0.007 0.000 0.000 7.000 0.000
N2 N1 #1 C1 #7 N6 66 66 63 9 0 180.000 0.000 0.000 7.000 0.000
N2 N3 #3 N4 #4 N5 66 65 39 9 0 -179.997 0.000 0.000 4.000 0.000
N2 N3 #3 N4 #4 C1 66 65 39 63 0 -0.006 0.000 0.000 4.000 0.000
N3 N2 #2 N1 #1 C1 65 66 66 63 0 0.003 0.000 0.000 7.000 0.000
N3 N4 #4 N5 #5 C2 65 39 9 3 1 179.999 0.000 0.000 6.000 0.000
N3 N4 #4 C1 #7 N6 65 39 63 9 0 -179.997 0.000 0.000 4.000 0.000
N4 N5 #5 C2 #8 C3 39 9 3 3 0 -0.007 0.000 0.000 16.000 0.000
N4 N5 #5 C2 #8 C4 39 9 3 2 0 -180.000 0.000 0.000 16.000 0.000
N4 C1 #7 N6 #6 C3 39 63 9 3 1 0.000 0.000 0.000 1.800 0.000
N5 N4 #4 C1 #7 N6 9 39 63 9 0 -0.008 0.000 0.000 4.000 0.000
N5 C2 #8 C3 #9 N6 9 3 3 9 1 0.002 0.000 0.000 0.600 0.000
N5 C2 #8 C3 #9 C7 9 3 3 37 1 -179.994 0.000 0.000 0.600 0.000
N5 C2 #8 C4 #10 C5 9 3 2 2 1 179.996 0.000 0.296 1.514 0.481
N5 C2 #8 C4 #10 H4 9 3 2 5 1 -0.008 -0.760 -0.290 1.519 -0.470
N6 C3 #9 C2 #8 C4 9 3 3 2 1 179.994 0.000 0.000 0.600 0.000
N6 C3 #9 C7 #13 C6 9 3 37 37 1 -179.998 0.000 0.000 2.500 0.000
N6 C3 #9 C7 #13 C11 9 3 37 37 1 0.008 0.000 0.000 2.500 0.000
C1 N4 #4 N5 #5 C2 63 39 9 3 1 0.011 0.000 0.000 6.000 0.000
C1 N6 #6 C3 #9 C2 63 9 3 3 0 0.002 0.000 0.000 16.000 0.000
C1 N6 #6 C3 #9 C7 63 9 3 37 0 179.998 0.000 0.000 16.000 0.000
C2 C3 #9 C7 #13 C6 3 3 37 37 1 -0.002 0.000 0.000 2.500 0.000
C2 C3 #9 C7 #13 C11 3 3 37 37 1 -179.996 0.000 0.000 2.500 0.000
C2 C4 #10 C5 #11 C6 3 2 2 37 0 -0.001 0.000 0.000 12.000 0.000
C2 C4 #10 C5 #11 H5 3 2 2 5 0 179.993 0.000 0.000 12.000 0.000
C3 C2 #8 C4 #10 C5 3 3 2 2 1 0.003 0.000 0.000 2.500 0.000
C3 C2 #8 C4 #10 H4 3 3 2 5 1 180.000 0.000 0.000 2.500 0.000
C3 C7 #13 C6 #12 C5 3 37 37 2 0 0.005 0.000 0.000 7.000 0.000
C3 C7 #13 C6 #12 C8 3 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
C3 C7 #13 C11 #17 C10 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000
C3 C7 #13 C11 #17 H11 3 37 37 5 0 -0.007 0.000 0.000 7.000 0.000
C4 C2 #8 C3 #9 C7 2 3 3 37 1 -0.002 0.000 0.000 0.600 0.000
C4 C5 #11 C6 #12 C7 2 2 37 37 1 -0.003 0.434 0.000 1.542 0.434
C4 C5 #11 C6 #12 C8 2 2 37 37 1 179.999 0.000 0.000 1.542 0.434
C5 C6 #12 C7 #13 C11 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C5 C6 #12 C8 #14 C9 2 37 37 37 0 180.000 0.000 0.000 7.000 0.000
C5 C6 #12 C8 #14 H8 2 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
C6 C5 #11 C4 #10 H4 37 2 2 5 0 -179.997 0.000 0.000 12.000 0.000
C6 C7 #13 C11 #17 C10 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C6 C7 #13 C11 #17 H11 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C6 C8 #14 C9 #15 C10 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C6 C8 #14 C9 #15 H9 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C7 C6 #12 C5 #11 H5 37 37 2 5 1 -179.998 0.000 0.000 1.308 -0.357
C7 C6 #12 C8 #14 C9 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C7 C6 #12 C8 #14 H8 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C7 C11 #17 C10 #16 C9 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000
C7 C11 #17 C10 #16 H10 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C8 C6 #12 C5 #11 H5 37 37 2 5 1 0.005 -0.357 0.000 1.308 -0.357
C8 C6 #12 C7 #13 C11 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 H10 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C9 C10 #16 C11 #17 H11 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C10 C9 #15 C8 #14 H8 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C11 C10 #16 C9 #15 H9 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
H4 C4 #10 C5 #11 H5 5 2 2 5 0 -0.003 0.000 0.000 12.000 0.000
H8 C8 #14 C9 #15 H9 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000
H9 C9 #15 C10 #16 H10 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000
H10 C10 #16 C11 #17 H11 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.6830
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
96.910 31.319 58.297 -26.977 65.591 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 N1 #1 3.492 -0.059 0.153 -0.212 15.501 3.709 0.071
N5 #5 N2 #2 3.418 -0.044 0.199 -0.243 0.000 3.709 0.071
N6 #6 N2 #2 3.502 -0.060 0.147 -0.208 0.000 3.709 0.071
N6 #6 N3 #3 3.516 -0.038 0.217 -0.256 16.814 3.841 0.072
N6 #6 N5 #5 2.920 0.774 1.555 -0.781 31.496 3.789 0.072
C2 #8 N1 #1 3.955 -0.064 0.043 -0.107 -12.211 3.823 0.067
C2 #8 N2 #2 4.286 -0.048 0.015 -0.063 0.000 3.823 0.067
C2 #8 N3 #3 3.464 0.020 0.341 -0.321 -12.903 3.938 0.070
C2 #8 C1 #7 2.680 4.650 6.702 -2.052 12.418 4.095 0.067
C3 #9 N1 #1 3.529 -0.043 0.182 -0.225 -8.559 3.823 0.067
C3 #9 N2 #2 4.334 -0.046 0.013 -0.058 0.000 3.823 0.067
C3 #9 N3 #3 3.958 -0.070 0.065 -0.135 -12.600 3.938 0.070
C3 #9 N4 #4 2.638 4.345 6.334 -1.989 26.007 3.984 0.070
C4 #10 N4 #4 3.588 0.027 0.353 -0.326 -7.162 4.095 0.069
C4 #10 N6 #6 3.778 -0.054 0.143 -0.198 5.082 4.015 0.066
C4 #10 C1 #7 4.154 -0.068 0.076 -0.144 -3.347 4.193 0.068
C5 #11 N4 #4 4.651 -0.047 0.013 -0.060 -9.724 4.095 0.069
C5 #11 N5 #5 3.617 -0.018 0.244 -0.262 7.899 4.015 0.066
C5 #11 N6 #6 4.194 -0.062 0.038 -0.100 8.041 4.015 0.066
C5 #11 C3 #9 2.889 2.169 3.442 -1.273 -5.499 4.095 0.067
C6 #12 N5 #5 4.190 -0.062 0.038 -0.100 -1.450 4.015 0.066
C6 #12 N6 #6 3.676 -0.036 0.200 -0.236 -1.093 4.015 0.066
C6 #12 C1 #7 4.734 -0.047 0.014 -0.061 0.616 4.193 0.068
C6 #12 C2 #8 2.889 2.175 3.451 -1.275 1.048 4.095 0.067
C7 #13 N4 #4 4.115 -0.069 0.065 -0.134 5.303 4.095 0.069
C7 #13 N5 #5 3.793 -0.056 0.136 -0.193 -3.643 4.015 0.066
C7 #13 C1 #7 3.638 0.049 0.390 -0.342 1.819 4.193 0.068
C7 #13 C4 #10 2.914 2.595 4.017 -1.422 -0.982 4.193 0.068
C8 #14 C2 #8 4.289 -0.062 0.037 -0.099 -5.001 4.095 0.067
C8 #14 C3 #9 3.768 -0.040 0.190 -0.230 -3.559 4.095 0.067
C8 #14 C4 #10 3.710 0.009 0.310 -0.301 1.347 4.193 0.068
C9 #15 C3 #9 4.270 -0.063 0.039 -0.102 -4.195 4.095 0.067
C9 #15 C5 #11 3.763 -0.013 0.261 -0.275 1.748 4.193 0.068
C9 #15 C7 #13 2.789 4.046 5.924 -1.878 -1.134 4.193 0.068
C10 #16 N6 #6 4.247 -0.060 0.032 -0.092 6.677 4.015 0.066
C10 #16 C3 #9 3.777 -0.042 0.184 -0.227 -3.551 4.095 0.067
C10 #16 C5 #11 4.272 -0.067 0.053 -0.120 2.056 4.193 0.068
C10 #16 C6 #12 2.809 3.772 5.567 -1.794 -0.371 4.193 0.068
C11 #17 N6 #6 2.854 1.985 3.191 -1.206 7.411 4.015 0.066
C11 #17 C1 #7 4.212 -0.068 0.064 -0.132 -3.652 4.193 0.068
C11 #17 C2 #8 3.876 -0.058 0.134 -0.191 -4.144 4.095 0.067
C11 #17 C4 #10 4.314 -0.066 0.047 -0.113 1.548 4.193 0.068
C11 #17 C5 #11 3.782 -0.020 0.246 -0.266 1.739 4.193 0.068
C11 #17 C8 #14 2.791 4.015 5.883 -1.869 1.973 4.193 0.068
H4 #18 N5 #5 2.616 0.486 0.887 -0.402 -9.135 3.489 0.031
H4 #18 C3 #9 3.550 -0.027 0.037 -0.064 3.775 3.633 0.027
H4 #18 C6 #12 3.451 -0.011 0.080 -0.091 0.303 3.793 0.025
H4 #18 C7 #13 3.998 -0.022 0.012 -0.035 1.061 3.793 0.025
H5 #19 C2 #8 3.441 -0.024 0.054 -0.078 4.661 3.633 0.027
H5 #19 C7 #13 3.457 -0.012 0.078 -0.090 0.918 3.793 0.025
H5 #19 C8 #14 2.677 0.795 1.262 -0.467 -2.055 3.793 0.025
H5 #19 H4 #18 2.445 0.074 0.227 -0.152 2.246 2.970 0.022
H8 #20 C4 #10 4.037 -0.022 0.011 -0.033 -1.653 3.793 0.025
H8 #20 C5 #11 2.703 0.714 1.153 -0.439 -2.421 3.793 0.025
H8 #20 C7 #13 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025
H8 #20 C10 #16 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H8 #20 C11 #17 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H8 #20 H5 #19 2.444 0.075 0.228 -0.153 2.996 2.970 0.022
H9 #21 C6 #12 3.414 -0.006 0.091 -0.098 0.306 3.793 0.025
H9 #21 C7 #13 3.877 -0.024 0.019 -0.043 1.094 3.793 0.025
H9 #21 C11 #17 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H9 #21 H8 #20 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H10 #22 C6 #12 3.897 -0.024 0.017 -0.041 0.358 3.793 0.025
H10 #22 C7 #13 3.407 -0.005 0.094 -0.099 0.932 3.793 0.025
H10 #22 C8 #14 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #22 H9 #21 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H11 #23 N6 #6 2.547 0.682 1.159 -0.477 -11.048 3.489 0.031
H11 #23 C1 #7 3.862 -0.024 0.020 -0.044 3.979 3.793 0.025
H11 #23 C3 #9 2.725 0.427 0.781 -0.353 4.898 3.633 0.027
H11 #23 C6 #12 3.423 -0.008 0.088 -0.096 0.305 3.793 0.025
H11 #23 C8 #14 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H11 #23 C9 #15 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H11 #23 H10 #22 2.470 0.060 0.203 -0.143 2.224 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-PHENYL-4-CHLORO-1,2,3-TRIAZOLE 981051407
New Structure Name/Conformational Index: COGYAY
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL N1 #2 N5A N2 #3 NPYL N3 #4 N5A
C4 #5 C5B C5 #6 C5B C6 #7 CB C7 #8 CB
C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB
H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 N1 #2 65 N2 #3 39 N3 #4 65
C4 #5 64 C5 #6 64 C6 #7 37 C7 #8 37
C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37
H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000
C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.123 N1 #2 -0.707 N2 #3 0.859 N3 #4 -0.707
C4 #5 0.412 C5 #6 0.139 C6 #7 -0.023 C7 #8 -0.150
C8 #9 -0.150 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150
H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H6 #18 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.56561
Bond Stretching 2.42209
Angle Bending 2.48613
Out-of-Plane Bending 0.00000
Stretch-Bend 0.26665
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 35.07058
vdW Attraction -16.61615
Net vdW 18.45443
Electrostatic 15.93631
RMS gradient = 3.64E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C4 #5 12 64 0 1.687 1.699 -0.012 0.037 3.649
N1 #2 N2 #3 65 39 0 1.366 1.339 0.027 0.276 5.513
N1 #2 C5 #6 65 64 0 1.335 1.335 0.000 0.000 8.258
N2 #3 N3 #4 39 65 0 1.362 1.339 0.023 0.194 5.513
N2 #3 C6 #7 39 37 1 1.419 1.388 0.031 0.376 5.650
N3 #4 C4 #5 65 64 0 1.332 1.335 -0.003 0.007 8.258
C4 #5 C5 #6 64 64 0 1.395 1.418 -0.023 0.168 4.313
C5 #6 H1 #13 64 5 0 1.081 1.080 0.001 0.000 5.506
C6 #7 C7 #8 37 37 0 1.403 1.374 0.029 0.310 5.573
C6 #7 C11 #12 37 37 0 1.403 1.374 0.029 0.309 5.573
C7 #8 C8 #9 37 37 0 1.396 1.374 0.022 0.191 5.573
C7 #8 H2 #14 37 5 0 1.088 1.084 0.004 0.008 5.306
C8 #9 C9 #10 37 37 0 1.395 1.374 0.021 0.166 5.573
C8 #9 H3 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #10 C10 #11 37 37 0 1.395 1.374 0.021 0.167 5.573
C9 #10 H4 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #11 C11 #12 37 37 0 1.396 1.374 0.022 0.193 5.573
C10 #11 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #12 H6 #18 37 5 0 1.088 1.084 0.004 0.007 5.306
TOTAL BOND STRAIN ENERGY = 2.4221
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #2 C5 39 65 64 0 102.004 101.550 0.454 0.008 1.738
N1 N2 #3 N3 65 39 65 0 115.872 116.898 -1.026 0.034 1.462
N1 N2 #3 C6 65 39 37 1 122.058 121.090 0.968 0.022 1.080
N3 N2 #3 C6 65 39 37 1 122.070 121.090 0.980 0.023 1.080
N2 N3 #4 C4 39 65 64 0 101.931 101.550 0.381 0.006 1.738
CL1 C4 #5 N3 12 64 65 0 122.144 120.198 1.946 0.084 1.020
CL1 C4 #5 C5 12 64 64 0 127.446 124.058 3.388 0.214 0.869
N3 C4 #5 C5 65 64 64 0 110.410 113.570 -3.160 0.205 0.916
N1 C5 #6 C4 65 64 64 0 109.784 113.570 -3.786 0.295 0.916
N1 C5 #6 H1 65 64 5 0 120.309 118.412 1.897 0.052 0.664
C4 C5 #6 H1 64 64 5 0 129.907 127.405 2.502 0.074 0.546
N2 C6 #7 C7 39 37 37 1 120.103 114.622 5.481 0.683 1.078
N2 C6 #7 C11 39 37 37 1 120.101 114.622 5.479 0.682 1.078
C7 C6 #7 C11 37 37 37 0 119.795 119.977 -0.182 0.000 0.669
C6 C7 #8 C8 37 37 37 0 119.913 119.977 -0.064 0.000 0.669
C6 C7 #8 H2 37 37 5 0 121.157 120.571 0.586 0.004 0.563
C8 C7 #8 H2 37 37 5 0 118.931 120.571 -1.640 0.034 0.563
C7 C8 #9 C9 37 37 37 0 120.126 119.977 0.149 0.000 0.669
C7 C8 #9 H3 37 37 5 0 119.903 120.571 -0.668 0.006 0.563
C9 C8 #9 H3 37 37 5 0 119.970 120.571 -0.601 0.004 0.563
C8 C9 #10 C10 37 37 37 0 120.132 119.977 0.155 0.000 0.669
C8 C9 #10 H4 37 37 5 0 119.930 120.571 -0.641 0.005 0.563
C10 C9 #10 H4 37 37 5 0 119.939 120.571 -0.632 0.005 0.563
C9 C10 #11 C11 37 37 37 0 120.124 119.977 0.147 0.000 0.669
C9 C10 #11 H5 37 37 5 0 119.965 120.571 -0.606 0.005 0.563
C11 C10 #11 H5 37 37 5 0 119.910 120.571 -0.661 0.005 0.563
C6 C11 #12 C10 37 37 37 0 119.909 119.977 -0.068 0.000 0.669
C6 C11 #12 H6 37 37 5 0 121.141 120.571 0.570 0.004 0.563
C10 C11 #12 H6 37 37 5 0 118.950 120.571 -1.621 0.033 0.563
TOTAL ANGLE STRAIN ENERGY = 2.4861
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #2 C5 39 65 64 0 102.004 0.454 0.027 0.016 0.528
C5 N1 #2 N2 64 65 39 0 102.004 0.454 0.000 0.000 0.644
N1 N2 #3 N3 65 39 65 0 115.872 -1.026 0.027 -0.049 0.706
N3 N2 #3 N1 65 39 65 0 115.872 -1.026 0.023 -0.041 0.706
N1 N2 #3 C6 65 39 37 1 122.058 0.968 0.027 0.020 0.300
C6 N2 #3 N1 37 39 65 1 122.058 0.968 0.031 0.023 0.300
N3 N2 #3 C6 65 39 37 1 122.070 0.980 0.023 0.017 0.300
C6 N2 #3 N3 37 39 65 1 122.070 0.980 0.031 0.023 0.300
N2 N3 #4 C4 39 65 64 0 101.931 0.381 0.023 0.011 0.528
C4 N3 #4 N2 64 65 39 0 101.931 0.381 -0.003 -0.002 0.644
CL1 C4 #5 N3 12 64 65 0 122.144 1.946 -0.012 -0.029 0.500
N3 C4 #5 CL1 65 64 12 0 122.144 1.946 -0.003 -0.005 0.300
CL1 C4 #5 C5 12 64 64 0 127.446 3.388 -0.012 -0.050 0.500
C5 C4 #5 CL1 64 64 12 0 127.446 3.388 -0.023 -0.058 0.300
N3 C4 #5 C5 65 64 64 0 110.410 -3.160 -0.003 0.011 0.403
C5 C4 #5 N3 64 64 65 0 110.410 -3.160 -0.023 0.014 0.079
N1 C5 #6 C4 65 64 64 0 109.784 -3.786 0.000 -0.002 0.403
C4 C5 #6 N1 64 64 65 0 109.784 -3.786 -0.023 0.017 0.079
N1 C5 #6 H1 65 64 5 0 120.309 1.897 0.000 0.001 0.436
H1 C5 #6 N1 5 64 65 0 120.309 1.897 0.001 0.000 0.051
C4 C5 #6 H1 64 64 5 0 129.907 2.502 -0.023 -0.053 0.369
H1 C5 #6 C4 5 64 64 0 129.907 2.502 0.001 0.000 0.085
N2 C6 #7 C7 39 37 37 2 120.103 5.481 0.031 0.130 0.300
C7 C6 #7 N2 37 37 39 2 120.103 5.481 0.029 0.118 0.300
N2 C6 #7 C11 39 37 37 2 120.101 5.479 0.031 0.130 0.300
C11 C6 #7 N2 37 37 39 2 120.101 5.479 0.029 0.118 0.300
C7 C6 #7 C11 37 37 37 0 119.795 -0.182 0.029 0.005 -0.411
C11 C6 #7 C7 37 37 37 0 119.795 -0.182 0.029 0.005 -0.411
C6 C7 #8 C8 37 37 37 0 119.913 -0.064 0.029 0.002 -0.411
C8 C7 #8 C6 37 37 37 0 119.913 -0.064 0.022 0.001 -0.411
C6 C7 #8 H2 37 37 5 0 121.157 0.586 0.029 0.011 0.250
H2 C7 #8 C6 5 37 37 0 121.157 0.586 0.004 0.002 0.279
C8 C7 #8 H2 37 37 5 0 118.931 -1.640 0.022 -0.023 0.250
H2 C7 #8 C8 5 37 37 0 118.931 -1.640 0.004 -0.005 0.279
C7 C8 #9 C9 37 37 37 0 120.126 0.149 0.022 -0.003 -0.411
C9 C8 #9 C7 37 37 37 0 120.126 0.149 0.021 -0.003 -0.411
C7 C8 #9 H3 37 37 5 0 119.903 -0.668 0.022 -0.009 0.250
H3 C8 #9 C7 5 37 37 0 119.903 -0.668 0.003 -0.002 0.279
C9 C8 #9 H3 37 37 5 0 119.970 -0.601 0.021 -0.008 0.250
H3 C8 #9 C9 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279
C8 C9 #10 C10 37 37 37 0 120.132 0.155 0.021 -0.003 -0.411
C10 C9 #10 C8 37 37 37 0 120.132 0.155 0.021 -0.003 -0.411
C8 C9 #10 H4 37 37 5 0 119.930 -0.641 0.021 -0.008 0.250
H4 C9 #10 C8 5 37 37 0 119.930 -0.641 0.003 -0.001 0.279
C10 C9 #10 H4 37 37 5 0 119.939 -0.632 0.021 -0.008 0.250
H4 C9 #10 C10 5 37 37 0 119.939 -0.632 0.003 -0.001 0.279
C9 C10 #11 C11 37 37 37 0 120.124 0.147 0.021 -0.003 -0.411
C11 C10 #11 C9 37 37 37 0 120.124 0.147 0.022 -0.003 -0.411
C9 C10 #11 H5 37 37 5 0 119.965 -0.606 0.021 -0.008 0.250
H5 C10 #11 C9 5 37 37 0 119.965 -0.606 0.003 -0.001 0.279
C11 C10 #11 H5 37 37 5 0 119.910 -0.661 0.022 -0.009 0.250
H5 C10 #11 C11 5 37 37 0 119.910 -0.661 0.003 -0.002 0.279
C6 C11 #12 C10 37 37 37 0 119.909 -0.068 0.029 0.002 -0.411
C10 C11 #12 C6 37 37 37 0 119.909 -0.068 0.022 0.002 -0.411
C6 C11 #12 H6 37 37 5 0 121.141 0.570 0.029 0.010 0.250
H6 C11 #12 C6 5 37 37 0 121.141 0.570 0.004 0.002 0.279
C10 C11 #12 H6 37 37 5 0 118.950 -1.621 0.022 -0.023 0.250
H6 C11 #12 C10 5 37 37 0 118.950 -1.621 0.004 -0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2666
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 N2 N3 C6 #7 65 39 65 37 0.000 0.000 0.020
N1 N2 C6 N3 #4 65 39 37 65 0.000 0.000 0.020
N3 N2 C6 N1 #2 65 39 37 65 0.000 0.000 0.020
CL1 C4 N3 C5 #6 12 64 65 64 0.000 0.000 0.040
CL1 C4 C5 N3 #4 12 64 64 65 0.000 0.000 0.040
N3 C4 C5 CL1 #1 65 64 64 12 0.000 0.000 0.040
N1 C5 C4 H1 #13 65 64 64 5 0.000 0.000 0.052
N1 C5 H1 C4 #5 65 64 5 64 0.000 0.000 0.052
C4 C5 H1 N1 #2 64 64 5 65 0.000 0.000 0.052
N2 C6 C7 C11 #12 39 37 37 37 0.000 0.000 0.035
N2 C6 C11 C7 #8 39 37 37 37 0.000 0.000 0.035
C7 C6 C11 N2 #3 37 37 37 39 0.000 0.000 0.035
C6 C7 C8 H2 #14 37 37 37 5 0.000 0.000 0.015
C6 C7 H2 C8 #9 37 37 5 37 0.000 0.000 0.015
C8 C7 H2 C6 #7 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H3 #15 37 37 37 5 0.000 0.000 0.015
C7 C8 H3 C9 #10 37 37 5 37 0.000 0.000 0.015
C9 C8 H3 C7 #8 37 37 5 37 0.000 0.000 0.015
C8 C9 C10 H4 #16 37 37 37 5 0.000 0.000 0.015
C8 C9 H4 C10 #11 37 37 5 37 0.000 0.000 0.015
C10 C9 H4 C8 #9 37 37 5 37 0.000 0.000 0.015
C9 C10 C11 H5 #17 37 37 37 5 0.000 0.000 0.015
C9 C10 H5 C11 #12 37 37 5 37 0.000 0.000 0.015
C11 C10 H5 C9 #10 37 37 5 37 0.000 0.000 0.015
C6 C11 C10 H6 #18 37 37 37 5 0.000 0.000 0.015
C6 C11 H6 C10 #11 37 37 5 37 0.000 0.000 0.015
C10 C11 H6 C6 #7 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C4 #5 N3 #4 N2 12 64 65 39 0 -179.999 0.000 0.000 7.000 0.000
CL1 C4 #5 C5 #6 N1 12 64 64 65 0 -179.998 0.000 0.000 7.000 0.000
CL1 C4 #5 C5 #6 H1 12 64 64 5 0 0.000 0.000 0.000 7.000 0.000
N1 N2 #3 N3 #4 C4 65 39 65 64 0 -0.002 0.000 0.000 4.000 0.000
N1 N2 #3 C6 #7 C7 65 39 37 37 1 -179.999 0.000 0.000 6.000 0.000
N1 N2 #3 C6 #7 C11 65 39 37 37 1 0.003 0.000 0.000 6.000 0.000
N1 C5 #6 C4 #5 N3 65 64 64 65 0 0.004 0.000 0.000 7.000 0.000
N2 N1 #2 C5 #6 C4 39 65 64 64 0 -0.004 0.000 0.000 7.000 0.000
N2 N1 #2 C5 #6 H1 39 65 64 5 0 179.997 0.000 0.000 7.000 0.000
N2 N3 #4 C4 #5 C5 39 65 64 64 0 -0.001 0.000 0.000 7.000 0.000
N2 C6 #7 C7 #8 C8 39 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
N2 C6 #7 C7 #8 H2 39 37 37 5 0 0.006 0.000 0.000 7.000 0.000
N2 C6 #7 C11 #12 C10 39 37 37 37 0 179.999 0.000 0.000 7.000 0.000
N2 C6 #7 C11 #12 H6 39 37 37 5 0 0.001 0.000 0.000 7.000 0.000
N3 N2 #3 N1 #2 C5 65 39 65 64 0 0.004 0.000 0.000 4.000 0.000
N3 N2 #3 C6 #7 C7 65 39 37 37 1 -0.003 0.000 0.000 6.000 0.000
N3 N2 #3 C6 #7 C11 65 39 37 37 1 180.000 0.000 0.000 6.000 0.000
N3 C4 #5 C5 #6 H1 65 64 64 5 0 -179.997 0.000 0.000 7.000 0.000
C4 N3 #4 N2 #3 C6 64 65 39 37 0 -179.999 0.000 0.000 4.000 0.000
C5 N1 #2 N2 #3 C6 64 65 39 37 0 -179.999 0.000 0.000 4.000 0.000
C6 C7 #8 C8 #9 C9 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C6 C7 #8 C8 #9 H3 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C6 C11 #12 C10 #11 C9 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C6 C11 #12 C10 #11 H5 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 C6 #7 C11 #12 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C7 C6 #7 C11 #12 H6 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 C8 #9 C9 #10 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C7 C8 #9 C9 #10 H4 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C8 C7 #8 C6 #7 C11 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C8 C9 #10 C10 #11 C11 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C8 C9 #10 C10 #11 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C9 C8 #9 C7 #8 H2 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C9 C10 #11 C11 #12 H6 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C10 C9 #10 C8 #9 H3 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000
C11 C6 #7 C7 #8 H2 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C11 C10 #11 C9 #10 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
H2 C7 #8 C8 #9 H3 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H3 C8 #9 C9 #10 H4 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H4 C9 #10 C10 #11 H5 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000
H5 C10 #11 C11 #12 H6 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
34.391 18.454 35.071 -16.616 15.936 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #2 CL1 #1 3.872 -0.135 0.207 -0.342 5.520 3.995 0.139
N2 #3 CL1 #1 3.732 -0.092 0.379 -0.471 -6.958 4.038 0.141
C6 #7 CL1 #1 5.033 -0.065 0.011 -0.076 0.185 4.142 0.136
C6 #7 C4 #5 3.463 0.219 0.689 -0.470 -0.671 4.193 0.068
C6 #7 C5 #6 3.470 0.209 0.673 -0.464 -0.226 4.193 0.068
C7 #8 N1 #2 3.706 -0.035 0.210 -0.244 7.030 4.055 0.068
C7 #8 N3 #4 2.846 2.330 3.664 -1.335 9.116 4.055 0.068
C7 #8 C4 #5 4.129 -0.067 0.083 -0.150 -4.909 4.193 0.068
C7 #8 C5 #6 4.527 -0.057 0.025 -0.082 -1.511 4.193 0.068
C8 #9 N2 #3 3.721 -0.029 0.228 -0.257 -8.510 4.095 0.069
C8 #9 N3 #4 4.242 -0.063 0.038 -0.101 8.202 4.055 0.068
C9 #10 N2 #3 4.215 -0.067 0.047 -0.114 -10.032 4.095 0.069
C9 #10 C6 #7 2.796 3.946 5.793 -1.848 0.302 4.193 0.068
C10 #11 N1 #2 4.245 -0.063 0.038 -0.101 8.198 4.055 0.068
C10 #11 N2 #3 3.721 -0.029 0.228 -0.257 -8.510 4.095 0.069
C10 #11 C7 #8 2.796 3.946 5.793 -1.848 1.969 4.193 0.068
C11 #12 N1 #2 2.848 2.312 3.640 -1.329 9.110 4.055 0.068
C11 #12 N3 #4 3.702 -0.033 0.213 -0.246 7.038 4.055 0.068
C11 #12 C4 #5 4.519 -0.057 0.026 -0.083 -4.490 4.193 0.068
C11 #12 C5 #6 4.134 -0.068 0.081 -0.149 -1.652 4.193 0.068
C11 #12 C8 #9 2.796 3.945 5.793 -1.847 1.969 4.193 0.068
H1 #13 CL1 #1 3.156 0.082 0.385 -0.303 -1.433 3.713 0.053
H1 #13 N2 #3 3.136 0.026 0.174 -0.148 10.072 3.633 0.028
H1 #13 N3 #4 3.291 -0.019 0.081 -0.100 -7.904 3.563 0.030
H2 #14 N2 #3 2.694 0.512 0.905 -0.393 11.695 3.633 0.028
H2 #14 N3 #4 2.534 0.882 1.419 -0.537 -13.624 3.563 0.030
H2 #14 C4 #5 3.864 -0.024 0.019 -0.044 5.241 3.793 0.025
H2 #14 C9 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H2 #14 C10 #11 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H2 #14 C11 #12 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H3 #15 C6 #7 3.408 -0.005 0.093 -0.099 -0.248 3.793 0.025
H3 #15 C10 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #15 C11 #12 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H3 #15 H2 #14 2.465 0.062 0.207 -0.145 2.228 2.970 0.022
H4 #16 C6 #7 3.883 -0.024 0.018 -0.042 -0.291 3.793 0.025
H4 #16 C7 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #16 C11 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #16 H3 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H5 #17 C6 #7 3.408 -0.006 0.093 -0.099 -0.248 3.793 0.025
H5 #17 C7 #8 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H5 #17 C8 #9 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #17 H4 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H6 #18 N1 #2 2.534 0.882 1.419 -0.537 -13.624 3.563 0.030
H6 #18 N2 #3 2.694 0.513 0.907 -0.393 11.697 3.633 0.028
H6 #18 C5 #6 3.868 -0.024 0.019 -0.043 1.765 3.793 0.025
H6 #18 C7 #8 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H6 #18 C8 #9 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H6 #18 C9 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #18 H5 #17 2.465 0.062 0.207 -0.145 2.228 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYL 3-CYANO-1,2,4-THIADIAZOLE-5-CARBOXIMIDATE 981051407
New Structure Name/Conformational Index: COHKOZ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI O9 #2 OC=N N2 #3 N5A N4 #4 N5B
N7 #5 NSP N11 #6 N=C C3 #7 C5B C5 #8 C5A
C6 #9 CSP C8 #10 C=N C10 #11 CR H11 #12 HN=C
H101 #13 HC H102 #14 HC H103 #15 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 O9 #2 6 N2 #3 65 N4 #4 66
N7 #5 42 N11 #6 9 C3 #7 64 C5 #8 63
C6 #9 4 C8 #10 3 C10 #11 1 H11 #12 27
H101 #13 5 H102 #14 5 H103 #15 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O9 #2 0.000 N2 #3 0.000 N4 #4 0.000
N7 #5 0.000 N11 #6 0.000 C3 #7 0.000 C5 #8 0.000
C6 #9 0.000 C8 #10 0.000 C10 #11 0.000 H11 #12 0.000
H101 #13 0.000 H102 #14 0.000 H103 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.181 O9 #2 -0.430 N2 #3 -0.510 N4 #4 -0.565
N7 #5 -0.557 N11 #6 -0.850 C3 #7 0.535 C5 #8 0.293
C6 #9 0.538 C8 #10 0.685 C10 #11 0.280 H11 #12 0.400
H101 #13 0.000 H102 #14 0.000 H103 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 58.62059
Bond Stretching 0.60762
Angle Bending 4.15053
Out-of-Plane Bending 0.00000
Stretch-Bend 0.27451
Bond Torsion
Rotatable Bonds 0.84198
Ring Bonds 0.00000
Total Torsion 0.84198
Nonbonded
vdW Repulsion 17.47878
vdW Attraction -9.87149
Net vdW 7.60729
Electrostatic 45.13867
RMS gradient = 4.10E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N2 #3 44 65 0 1.674 1.684 -0.010 0.025 3.374
S1 #1 C5 #8 44 63 0 1.711 1.717 -0.006 0.009 3.589
O9 #2 C8 #10 6 3 0 1.358 1.355 0.003 0.004 5.801
O9 #2 C10 #11 6 1 0 1.432 1.418 0.014 0.069 5.047
N2 #3 C3 #7 65 64 0 1.336 1.335 0.001 0.000 8.258
N4 #4 C3 #7 66 64 0 1.393 1.369 0.024 0.172 4.456
N4 #4 C5 #8 66 63 0 1.322 1.313 0.009 0.050 8.326
N7 #5 C6 #9 42 4 0 1.163 1.160 0.003 0.011 16.582
N11 #6 C8 #10 9 3 0 1.293 1.290 0.003 0.006 10.077
N11 #6 H11 #12 9 27 0 1.031 1.026 0.005 0.011 6.230
C3 #7 C6 #9 64 4 1 1.437 1.422 0.015 0.089 5.492
C5 #8 C8 #10 63 3 1 1.444 1.423 0.021 0.159 5.468
C10 #11 H101 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #11 H102 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #11 H103 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.6076
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 S1 #1 C5 65 44 63 0 93.504 94.137 -0.633 0.020 2.261
C8 O9 #2 C10 3 6 1 0 115.882 108.055 7.827 1.172 0.923
S1 N2 #3 C3 44 65 64 0 106.072 103.829 2.243 0.155 1.430
C3 N4 #4 C5 64 66 63 0 107.491 103.779 3.712 0.355 1.206
C8 N11 #6 H11 3 9 27 0 108.040 108.779 -0.739 0.010 0.818
N2 C3 #7 N4 65 64 66 0 120.269 115.369 4.900 0.536 1.055
N2 C3 #7 C6 65 64 4 1 119.537 117.401 2.136 0.102 1.036
N4 C3 #7 C6 66 64 4 1 120.194 118.254 1.940 0.082 1.010
S1 C5 #8 N4 44 63 66 0 112.665 114.516 -1.851 0.065 0.854
S1 C5 #8 C8 44 63 3 1 124.167 120.481 3.686 0.271 0.935
N4 C5 #8 C8 66 63 3 1 123.169 123.049 0.120 0.000 0.950
N7 C6 #9 C3 42 4 64 1 179.411 180.000 -0.589 0.004 0.473
O9 C8 #10 N11 6 3 9 0 122.649 119.478 3.171 0.275 1.275
O9 C8 #10 C5 6 3 63 1 113.877 109.082 4.795 0.652 1.339
N11 C8 #10 C5 9 3 63 1 123.474 120.054 3.420 0.251 1.004
O9 C10 #11 H101 6 1 5 0 107.856 108.577 -0.721 0.009 0.781
O9 C10 #11 H102 6 1 5 0 110.534 108.577 1.957 0.065 0.781
O9 C10 #11 H103 6 1 5 0 110.534 108.577 1.957 0.065 0.781
H101 C10 #11 H102 5 1 5 0 108.362 108.836 -0.474 0.003 0.516
H101 C10 #11 H103 5 1 5 0 108.363 108.836 -0.473 0.003 0.516
H102 C10 #11 H103 5 1 5 0 111.083 108.836 2.247 0.056 0.516
TOTAL ANGLE STRAIN ENERGY = 4.1505
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 S1 #1 C5 65 44 63 0 93.504 -0.633 -0.010 0.016 0.978
C5 S1 #1 N2 63 44 65 0 93.504 -0.633 -0.006 0.008 0.857
C8 O9 #2 C10 3 6 1 0 115.882 7.827 0.003 0.015 0.252
C10 O9 #2 C8 1 6 3 0 115.882 7.827 0.014 -0.042 -0.153
S1 N2 #3 C3 44 65 64 0 106.072 2.243 -0.010 -0.047 0.816
C3 N2 #3 S1 64 65 44 0 106.072 2.243 0.001 0.002 0.543
C3 N4 #4 C5 64 66 63 0 107.491 3.712 0.024 -0.038 -0.173
C5 N4 #4 C3 63 66 64 0 107.491 3.712 0.009 0.018 0.213
C8 N11 #6 H11 3 9 27 0 108.040 -0.739 0.003 -0.002 0.464
H11 N11 #6 C8 27 9 3 0 108.040 -0.739 0.005 -0.002 0.222
N2 C3 #7 N4 65 64 66 0 120.269 4.900 0.001 0.003 0.406
N4 C3 #7 N2 66 64 65 0 120.269 4.900 0.024 0.019 0.066
N2 C3 #7 C6 65 64 4 1 119.537 2.136 0.001 0.001 0.300
C6 C3 #7 N2 4 64 65 1 119.537 2.136 0.015 0.025 0.300
N4 C3 #7 C6 66 64 4 1 120.194 1.940 0.024 0.035 0.300
C6 C3 #7 N4 4 64 66 1 120.194 1.940 0.015 0.022 0.300
S1 C5 #8 N4 44 63 66 0 112.665 -1.851 -0.006 0.015 0.542
N4 C5 #8 S1 66 63 44 0 112.665 -1.851 0.009 -0.016 0.365
S1 C5 #8 C8 44 63 3 1 124.167 3.686 -0.006 -0.028 0.500
C8 C5 #8 S1 3 63 44 1 124.167 3.686 0.021 0.057 0.300
N4 C5 #8 C8 66 63 3 1 123.169 0.120 0.009 0.001 0.300
C8 C5 #8 N4 3 63 66 1 123.169 0.120 0.021 0.002 0.300
O9 C8 #10 N11 6 3 9 0 122.649 3.171 0.003 0.007 0.300
N11 C8 #10 O9 9 3 6 0 122.649 3.171 0.003 0.007 0.300
O9 C8 #10 C5 6 3 63 2 113.877 4.795 0.003 0.011 0.300
C5 C8 #10 O9 63 3 6 2 113.877 4.795 0.021 0.074 0.300
N11 C8 #10 C5 9 3 63 2 123.474 3.420 0.003 0.007 0.300
C5 C8 #10 N11 63 3 9 2 123.474 3.420 0.021 0.053 0.300
O9 C10 #11 H101 6 1 5 0 107.856 -0.721 0.014 -0.011 0.436
H101 C10 #11 O9 5 1 6 0 107.856 -0.721 0.001 0.000 0.013
O9 C10 #11 H102 6 1 5 0 110.534 1.957 0.014 0.030 0.436
H102 C10 #11 O9 5 1 6 0 110.534 1.957 0.001 0.000 0.013
O9 C10 #11 H103 6 1 5 0 110.534 1.957 0.014 0.030 0.436
H103 C10 #11 O9 5 1 6 0 110.534 1.957 0.001 0.000 0.013
H101 C10 #11 H102 5 1 5 0 108.362 -0.474 0.001 0.000 0.115
H102 C10 #11 H101 5 1 5 0 108.362 -0.474 0.001 0.000 0.115
H101 C10 #11 H103 5 1 5 0 108.363 -0.473 0.001 0.000 0.115
H103 C10 #11 H101 5 1 5 0 108.363 -0.473 0.001 0.000 0.115
H102 C10 #11 H103 5 1 5 0 111.083 2.247 0.001 0.001 0.115
H103 C10 #11 H102 5 1 5 0 111.083 2.247 0.001 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2745
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C3 N4 C6 #9 65 64 66 4 0.000 0.000 0.040
N2 C3 C6 N4 #4 65 64 4 66 0.000 0.000 0.040
N4 C3 C6 N2 #3 66 64 4 65 0.000 0.000 0.040
S1 C5 N4 C8 #10 44 63 66 3 0.000 0.000 0.050
S1 C5 C8 N4 #4 44 63 3 66 0.000 0.000 0.050
N4 C5 C8 S1 #1 66 63 3 44 0.000 0.000 0.050
O9 C8 N11 C5 #8 6 3 9 63 0.000 0.000 0.130
O9 C8 C5 N11 #6 6 3 63 9 0.000 0.000 0.130
N11 C8 C5 O9 #2 9 3 63 6 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N2 #3 C3 #7 N4 44 65 64 66 0 -0.006 0.000 0.000 7.000 0.000
S1 N2 #3 C3 #7 C6 44 65 64 4 0 -179.997 0.000 0.000 7.000 0.000
S1 C5 #8 N4 #4 C3 44 63 66 64 0 -0.001 0.000 0.000 7.000 0.000
S1 C5 #8 C8 #10 O9 44 63 3 6 1 0.001 0.000 0.000 2.500 0.000
S1 C5 #8 C8 #10 N11 44 63 3 9 1 180.000 0.000 0.000 2.500 0.000
O9 C8 #10 N11 #6 H11 6 3 9 27 0 179.999 0.000 0.000 16.000 0.000
O9 C8 #10 C5 #8 N4 6 3 63 66 1 -179.998 0.000 0.000 2.500 0.000
N2 S1 #1 C5 #8 N4 65 44 63 66 0 -0.002 0.000 0.000 7.000 0.000
N2 S1 #1 C5 #8 C8 65 44 63 3 0 179.999 0.000 0.000 7.000 0.000
N2 C3 #7 N4 #4 C5 65 64 66 63 0 0.005 0.000 0.000 7.000 0.000
N4 C5 #8 C8 #10 N11 66 63 3 9 1 0.000 0.000 0.000 2.500 0.000
N11 C8 #10 O9 #2 C10 9 3 6 1 0 0.002 0.000 0.000 5.500 0.000
C3 N2 #3 S1 #1 C5 64 65 44 63 0 0.004 0.000 0.000 7.000 0.000
C3 N4 #4 C5 #8 C8 64 66 63 3 0 179.998 0.000 0.000 7.000 0.000
C5 N4 #4 C3 #7 C6 63 66 64 4 0 179.996 0.000 0.000 7.000 0.000
C5 C8 #10 O9 #2 C10 63 3 6 1 2 -179.999 0.000 0.000 5.500 0.000
C5 C8 #10 N11 #6 H11 63 3 9 27 0 0.001 0.000 0.000 16.000 0.000
C8 O9 #2 C10 #11 H101 3 6 1 5 0 -180.000 0.000 0.572 0.000 -0.304
C8 O9 #2 C10 #11 H102 3 6 1 5 0 -61.701 0.421 0.572 0.000 -0.304
C8 O9 #2 C10 #11 H103 3 6 1 5 0 61.699 0.421 0.572 0.000 -0.304
TOTAL TORSION STRAIN ENERGY = 0.8420
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
53.588 7.607 17.479 -9.871 45.139 0.842
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O9 #2 S1 #1 2.959 2.578 4.372 -1.794 -6.431 4.057 0.117
N4 #4 O9 #2 3.591 -0.074 0.074 -0.148 16.627 3.590 0.074
N7 #5 S1 #1 4.949 -0.070 0.013 -0.083 -6.687 4.162 0.130
N7 #5 N2 #3 3.464 -0.002 0.305 -0.307 20.119 3.890 0.072
N7 #5 N4 #4 3.509 -0.052 0.172 -0.223 22.037 3.767 0.070
N11 #6 S1 #1 3.993 -0.121 0.192 -0.313 -9.463 4.127 0.126
N11 #6 N4 #4 2.880 0.684 1.421 -0.736 40.841 3.709 0.071
C3 #7 O9 #2 4.511 -0.041 0.011 -0.051 -16.747 3.936 0.063
C3 #7 N11 #6 4.235 -0.060 0.033 -0.094 -35.239 4.015 0.066
C5 #8 N7 #5 4.678 -0.043 0.010 -0.053 -11.468 4.055 0.068
C6 #9 S1 #1 3.803 -0.006 0.559 -0.565 6.285 4.268 0.133
C6 #9 C5 #8 3.547 0.106 0.497 -0.391 10.920 4.174 0.068
C8 #10 N2 #3 3.885 -0.069 0.083 -0.152 -22.088 3.938 0.070
C8 #10 C3 #7 3.583 0.029 0.349 -0.319 25.123 4.095 0.067
C10 #11 S1 #1 4.387 -0.118 0.069 -0.187 3.787 4.180 0.128
C10 #11 N11 #6 2.688 2.640 4.090 -1.449 -21.648 3.867 0.069
C10 #11 C5 #8 3.660 -0.014 0.254 -0.268 5.509 4.075 0.067
H11 #12 N4 #4 2.370 -0.016 0.035 -0.051 -31.028 2.494 0.018
H11 #12 C5 #8 2.419 0.936 1.505 -0.569 11.828 3.403 0.031
H101 #13 N11 #6 3.764 -0.026 0.012 -0.038 0.000 3.489 0.031
H101 #13 C8 #10 3.270 -0.007 0.102 -0.109 0.000 3.633 0.027
H102 #14 N11 #6 2.683 0.343 0.685 -0.342 0.000 3.489 0.031
H102 #14 C5 #8 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025
H102 #14 C8 #10 2.675 0.540 0.938 -0.397 0.000 3.633 0.027
H103 #15 N11 #6 2.683 0.343 0.685 -0.342 0.000 3.489 0.031
H103 #15 C5 #8 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025
H103 #15 C8 #10 2.675 0.540 0.938 -0.397 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-6-,N-6--DIMETHYLADENINE DIHYDROCHLORIDE 981051407
New Structure Name/Conformational Index: COJFIQ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 10
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 10
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C2 #2 CB N3 #3 NPYD C4 #4 C5
C5 #5 C5 C6 #6 CB N6 #7 NC=N N7 #8 NIM+
C8 #9 CIM+ N9 #10 NIM+ C10 #11 CR C11 #12 CR
H1 #13 HPD+ H7 #14 HIM+ H8 #15 HC H9 #16 HIM+
H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC
H14 #21 HC H15 #22 HC H2 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C2 #2 37 N3 #3 38 C4 #4 78
C5 #5 78 C6 #6 37 N6 #7 40 N7 #8 81
C8 #9 80 N9 #10 81 C10 #11 1 C11 #12 1
H1 #13 36 H7 #14 36 H8 #15 5 H9 #16 36
H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5
H14 #21 5 H15 #22 5 H2 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.500
C8 #9 0.000 N9 #10 0.500 C10 #11 0.000 C11 #12 0.000
H1 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C2 #2 0.521 N3 #3 -0.579 C4 #4 0.619
C5 #5 0.309 C6 #6 0.502 N6 #7 -0.838 N7 #8 -0.700
C8 #9 0.650 N9 #10 -0.700 C10 #11 0.369 C11 #12 0.369
H1 #13 0.457 H7 #14 0.450 H8 #15 0.150 H9 #16 0.450
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H2 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 74.97485
Bond Stretching 2.11429
Angle Bending 8.54142
Out-of-Plane Bending -0.38986
Stretch-Bend -0.06255
Bond Torsion
Rotatable Bonds 8.09801
Ring Bonds 0.14863
Total Torsion 8.24664
Nonbonded
vdW Repulsion 35.60191
vdW Attraction -18.94110
Net vdW 16.66081
Electrostatic 39.86409
RMS gradient = 2.78E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 58 37 0 1.343 1.326 0.017 0.146 7.432
N1 #1 C6 #6 58 37 0 1.352 1.326 0.026 0.340 7.432
N1 #1 H1 #13 58 36 0 1.021 1.019 0.002 0.002 6.610
C2 #2 N3 #3 37 38 0 1.350 1.333 0.017 0.122 5.737
C2 #2 H2 #23 37 5 0 1.088 1.084 0.004 0.008 5.306
N3 #3 C4 #4 38 78 0 1.366 1.366 0.000 0.000 6.218
C4 #4 C5 #5 78 78 0 1.391 1.374 0.017 0.109 5.573
C4 #4 N9 #10 78 81 0 1.361 1.381 -0.020 0.148 5.046
C5 #5 C6 #6 78 37 0 1.412 1.375 0.037 0.610 6.719
C5 #5 N7 #8 78 81 0 1.393 1.381 0.012 0.048 5.046
C6 #6 N6 #7 37 40 0 1.389 1.398 -0.009 0.034 6.168
N6 #7 C10 #11 40 1 0 1.474 1.446 0.028 0.271 4.922
N6 #7 C11 #12 40 1 0 1.468 1.446 0.022 0.159 4.922
N7 #8 C8 #9 81 80 0 1.345 1.335 0.010 0.057 8.237
N7 #8 H7 #14 81 36 0 1.019 1.016 0.003 0.006 6.980
C8 #9 N9 #10 80 81 0 1.335 1.335 0.000 0.000 8.237
C8 #9 H8 #15 80 5 0 1.086 1.076 0.010 0.039 5.633
N9 #10 H9 #16 81 36 0 1.019 1.016 0.003 0.005 6.980
C10 #11 H10 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C10 #11 H11 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #11 H12 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #12 H13 #20 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #12 H14 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #12 H15 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.1143
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 58 37 0 124.851 122.710 2.141 0.099 0.996
C2 N1 #1 H1 37 58 36 0 118.740 118.713 0.027 0.000 0.650
C6 N1 #1 H1 37 58 36 0 116.340 118.713 -2.373 0.082 0.650
N1 C2 #2 N3 58 37 38 0 125.110 128.362 -3.252 0.232 0.979
N1 C2 #2 H2 58 37 5 0 117.257 113.316 3.941 0.231 0.699
N3 C2 #2 H2 38 37 5 0 117.629 115.588 2.041 0.062 0.693
C2 N3 #3 C4 37 38 78 0 111.433 114.813 -3.380 0.287 1.118
N3 C4 #4 C5 38 78 78 0 125.972 130.617 -4.645 0.412 0.844
N3 C4 #4 N9 38 78 81 0 126.672 123.532 3.140 0.216 1.023
C5 C4 #4 N9 78 78 81 0 107.356 105.130 2.226 0.139 1.302
C4 C5 #5 C6 78 78 37 0 119.542 128.249 -8.707 1.416 0.803
C4 C5 #5 N7 78 78 81 0 104.766 105.130 -0.364 0.004 1.302
C6 C5 #5 N7 37 78 81 0 135.686 128.714 6.972 0.876 0.864
N1 C6 #6 C5 58 37 78 0 113.073 110.842 2.231 0.128 1.188
N1 C6 #6 N6 58 37 40 0 116.822 119.417 -2.595 0.166 1.103
C5 C6 #6 N6 78 37 40 0 129.973 123.604 6.369 0.791 0.931
C6 N6 #7 C10 37 40 1 0 114.794 107.349 7.445 0.962 0.835
C6 N6 #7 C11 37 40 1 0 118.269 107.349 10.920 2.016 0.835
C10 N6 #7 C11 1 40 1 0 113.326 113.703 -0.377 0.003 1.064
C5 N7 #8 C8 78 81 80 0 110.375 110.556 -0.181 0.001 0.957
C5 N7 #8 H7 78 81 36 0 126.988 124.658 2.330 0.068 0.578
C8 N7 #8 H7 80 81 36 0 122.632 124.787 -2.155 0.059 0.575
N7 C8 #9 N9 81 80 81 0 106.873 108.609 -1.736 0.081 1.205
N7 C8 #9 H8 81 80 5 0 126.430 125.682 0.748 0.008 0.651
N9 C8 #9 H8 81 80 5 0 126.697 125.682 1.015 0.015 0.651
C4 N9 #10 C8 78 81 80 0 110.628 110.556 0.072 0.000 0.957
C4 N9 #10 H9 78 81 36 0 124.201 124.658 -0.457 0.003 0.578
C8 N9 #10 H9 80 81 36 0 125.171 124.787 0.384 0.002 0.575
N6 C10 #11 H10 40 1 5 0 110.683 109.870 0.813 0.010 0.719
N6 C10 #11 H11 40 1 5 0 110.262 109.870 0.392 0.002 0.719
N6 C10 #11 H12 40 1 5 0 111.432 109.870 1.562 0.038 0.719
H10 C10 #11 H11 5 1 5 0 108.426 108.836 -0.410 0.002 0.516
H10 C10 #11 H12 5 1 5 0 108.785 108.836 -0.051 0.000 0.516
H11 C10 #11 H12 5 1 5 0 107.137 108.836 -1.699 0.033 0.516
N6 C11 #12 H13 40 1 5 0 111.098 109.870 1.228 0.024 0.719
N6 C11 #12 H14 40 1 5 0 109.918 109.870 0.048 0.000 0.719
N6 C11 #12 H15 40 1 5 0 111.210 109.870 1.340 0.028 0.719
H13 C11 #12 H14 5 1 5 0 107.056 108.836 -1.780 0.036 0.516
H13 C11 #12 H15 5 1 5 0 109.375 108.836 0.539 0.003 0.516
H14 C11 #12 H15 5 1 5 0 108.048 108.836 -0.788 0.007 0.516
TOTAL ANGLE STRAIN ENERGY = 8.5414
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 58 37 0 124.851 2.141 0.017 0.027 0.300
C6 N1 #1 C2 37 58 37 0 124.851 2.141 0.026 0.042 0.300
C2 N1 #1 H1 37 58 36 0 118.740 0.027 0.017 0.000 0.300
H1 N1 #1 C2 36 58 37 0 118.740 0.027 0.002 0.000 0.100
C6 N1 #1 H1 37 58 36 0 116.340 -2.373 0.026 -0.046 0.300
H1 N1 #1 C6 36 58 37 0 116.340 -2.373 0.002 -0.001 0.100
N1 C2 #2 N3 58 37 38 0 125.110 -3.252 0.017 -0.041 0.300
N3 C2 #2 N1 38 37 58 0 125.110 -3.252 0.017 -0.043 0.300
N1 C2 #2 H2 58 37 5 0 117.257 3.941 0.017 0.050 0.300
H2 C2 #2 N1 5 37 58 0 117.257 3.941 0.004 0.004 0.100
N3 C2 #2 H2 38 37 5 0 117.629 2.041 0.017 0.035 0.389
H2 C2 #2 N3 5 37 38 0 117.629 2.041 0.004 0.006 0.267
C2 N3 #3 C4 37 38 78 0 111.433 -3.380 0.017 -0.045 0.300
C4 N3 #3 C2 78 38 37 0 111.433 -3.380 0.000 -0.001 0.300
N3 C4 #4 C5 38 78 78 0 125.972 -4.645 0.000 -0.001 0.300
C5 C4 #4 N3 78 78 38 0 125.972 -4.645 0.017 -0.059 0.300
N3 C4 #4 N9 38 78 81 0 126.672 3.140 0.000 0.001 0.300
N9 C4 #4 N3 81 78 38 0 126.672 3.140 -0.020 -0.047 0.300
C5 C4 #4 N9 78 78 81 0 107.356 2.226 0.017 -0.037 -0.398
N9 C4 #4 C5 81 78 78 0 107.356 2.226 -0.020 -0.035 0.314
C4 C5 #5 C6 78 78 37 0 119.542 -8.707 0.017 -0.110 0.300
C6 C5 #5 C4 37 78 78 0 119.542 -8.707 0.037 -0.242 0.300
C4 C5 #5 N7 78 78 81 0 104.766 -0.364 0.017 0.006 -0.398
N7 C5 #5 C4 81 78 78 0 104.766 -0.364 0.012 -0.003 0.314
C6 C5 #5 N7 37 78 81 0 135.686 6.972 0.037 0.194 0.300
N7 C5 #5 C6 81 78 37 0 135.686 6.972 0.012 0.061 0.300
N1 C6 #6 C5 58 37 78 0 113.073 2.231 0.026 0.044 0.300
C5 C6 #6 N1 78 37 58 0 113.073 2.231 0.037 0.062 0.300
N1 C6 #6 N6 58 37 40 0 116.822 -2.595 0.026 -0.051 0.300
N6 C6 #6 N1 40 37 58 0 116.822 -2.595 -0.009 0.017 0.300
C5 C6 #6 N6 78 37 40 0 129.973 6.369 0.037 0.177 0.300
N6 C6 #6 C5 40 37 78 0 129.973 6.369 -0.009 -0.041 0.300
C6 N6 #7 C10 37 40 1 0 114.794 7.445 -0.009 -0.095 0.590
C10 N6 #7 C6 1 40 37 0 114.794 7.445 0.028 0.081 0.153
C6 N6 #7 C11 37 40 1 0 118.269 10.920 -0.009 -0.140 0.590
C11 N6 #7 C6 1 40 37 0 118.269 10.920 0.022 0.091 0.153
C10 N6 #7 C11 1 40 1 0 113.326 -0.377 0.028 -0.008 0.300
C11 N6 #7 C10 1 40 1 0 113.326 -0.377 0.022 -0.006 0.300
C5 N7 #8 C8 78 81 80 0 110.375 -0.181 0.012 -0.002 0.366
C8 N7 #8 C5 80 81 78 0 110.375 -0.181 0.010 -0.002 0.419
C5 N7 #8 H7 78 81 36 0 126.988 2.330 0.012 0.025 0.368
H7 N7 #8 C5 36 81 78 0 126.988 2.330 0.003 0.000 0.021
C8 N7 #8 H7 80 81 36 0 122.632 -2.155 0.010 -0.023 0.422
H7 N7 #8 C8 36 81 80 0 122.632 -2.155 0.003 0.000 0.018
N7 C8 #9 N9 81 80 81 0 106.873 -1.736 0.010 -0.032 0.732
N9 C8 #9 N7 81 80 81 0 106.873 -1.736 0.000 0.001 0.732
N7 C8 #9 H8 81 80 5 0 126.430 0.748 0.010 0.013 0.691
H8 C8 #9 N7 5 80 81 0 126.430 0.748 0.010 -0.002 -0.101
N9 C8 #9 H8 81 80 5 0 126.697 1.015 0.000 0.000 0.691
H8 C8 #9 N9 5 80 81 0 126.697 1.015 0.010 -0.003 -0.101
C4 N9 #10 C8 78 81 80 0 110.628 0.072 -0.020 -0.001 0.366
C8 N9 #10 C4 80 81 78 0 110.628 0.072 0.000 0.000 0.419
C4 N9 #10 H9 78 81 36 0 124.201 -0.457 -0.020 0.008 0.368
H9 N9 #10 C4 36 81 78 0 124.201 -0.457 0.003 0.000 0.021
C8 N9 #10 H9 80 81 36 0 125.171 0.384 0.000 0.000 0.422
H9 N9 #10 C8 36 81 80 0 125.171 0.384 0.003 0.000 0.018
N6 C10 #11 H10 40 1 5 0 110.683 0.813 0.028 0.019 0.335
H10 C10 #11 N6 5 1 40 0 110.683 0.813 0.003 0.000 0.023
N6 C10 #11 H11 40 1 5 0 110.262 0.392 0.028 0.009 0.335
H11 C10 #11 N6 5 1 40 0 110.262 0.392 0.002 0.000 0.023
N6 C10 #11 H12 40 1 5 0 111.432 1.562 0.028 0.037 0.335
H12 C10 #11 N6 5 1 40 0 111.432 1.562 0.002 0.000 0.023
H10 C10 #11 H11 5 1 5 0 108.426 -0.410 0.003 0.000 0.115
H11 C10 #11 H10 5 1 5 0 108.426 -0.410 0.002 0.000 0.115
H10 C10 #11 H12 5 1 5 0 108.785 -0.051 0.003 0.000 0.115
H12 C10 #11 H10 5 1 5 0 108.785 -0.051 0.002 0.000 0.115
H11 C10 #11 H12 5 1 5 0 107.137 -1.699 0.002 -0.001 0.115
H12 C10 #11 H11 5 1 5 0 107.137 -1.699 0.002 -0.001 0.115
N6 C11 #12 H13 40 1 5 0 111.098 1.228 0.022 0.022 0.335
H13 C11 #12 N6 5 1 40 0 111.098 1.228 0.003 0.000 0.023
N6 C11 #12 H14 40 1 5 0 109.918 0.048 0.022 0.001 0.335
H14 C11 #12 N6 5 1 40 0 109.918 0.048 0.002 0.000 0.023
N6 C11 #12 H15 40 1 5 0 111.210 1.340 0.022 0.024 0.335
H15 C11 #12 N6 5 1 40 0 111.210 1.340 0.002 0.000 0.023
H13 C11 #12 H14 5 1 5 0 107.056 -1.780 0.003 -0.001 0.115
H14 C11 #12 H13 5 1 5 0 107.056 -1.780 0.002 -0.001 0.115
H13 C11 #12 H15 5 1 5 0 109.375 0.539 0.003 0.000 0.115
H15 C11 #12 H13 5 1 5 0 109.375 0.539 0.002 0.000 0.115
H14 C11 #12 H15 5 1 5 0 108.048 -0.788 0.002 -0.001 0.115
H15 C11 #12 H14 5 1 5 0 108.048 -0.788 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0625
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 H1 #13 37 58 37 36 -2.752 0.004 0.025
C2 N1 H1 C6 #6 37 58 36 37 2.575 0.004 0.025
C6 N1 H1 C2 #2 37 58 36 37 -2.520 0.003 0.025
N1 C2 N3 H2 #23 58 37 38 5 0.708 0.000 0.035
N1 C2 H2 N3 #3 58 37 5 38 -0.652 0.000 0.035
N3 C2 H2 N1 #1 38 37 5 58 0.654 0.000 0.035
N3 C4 C5 N9 #10 38 78 78 81 0.000 0.000 0.045
N3 C4 N9 C5 #5 38 78 81 78 0.000 0.000 0.045
C5 C4 N9 N3 #3 78 78 81 38 0.000 0.000 0.045
C4 C5 C6 N7 #8 78 78 37 81 -0.712 0.000 0.045
C4 C5 N7 C6 #6 78 78 81 37 0.640 0.000 0.045
C6 C5 N7 C4 #4 37 78 81 78 -0.886 0.001 0.045
N1 C6 C5 N6 #7 58 37 78 40 -3.348 0.009 0.035
N1 C6 N6 C5 #5 58 37 40 78 3.452 0.009 0.035
C5 C6 N6 N1 #1 78 37 40 58 -4.020 0.012 0.035
C6 N6 C10 C11 #12 37 40 1 1 -36.075 -0.143 -0.005
C6 N6 C11 C10 #11 37 40 1 1 37.369 -0.153 -0.005
C10 N6 C11 C6 #6 1 40 1 37 -35.601 -0.139 -0.005
C5 N7 C8 H7 #14 78 81 80 36 0.616 0.000 0.016
C5 N7 H7 C8 #9 78 81 36 80 -0.723 0.000 0.016
C8 N7 H7 C5 #5 80 81 36 78 0.685 0.000 0.016
N7 C8 N9 H8 #15 81 80 81 5 0.188 0.000 0.057
N7 C8 H8 N9 #10 81 80 5 81 -0.224 0.000 0.057
N9 C8 H8 N7 #8 81 80 5 81 0.225 0.000 0.057
C4 N9 C8 H9 #16 78 81 80 36 0.000 0.000 0.016
C4 N9 H9 C8 #9 78 81 36 80 0.000 0.000 0.016
C8 N9 H9 C4 #4 80 81 36 78 0.000 0.000 0.016
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3899
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 58 37 38 78 0 -0.738 0.001 0.000 7.000 0.000
N1 C6 #6 C5 #5 C4 58 37 78 78 0 -1.394 0.004 0.000 6.000 0.000
N1 C6 #6 C5 #5 N7 58 37 78 81 0 179.625 0.000 0.000 6.000 0.000
N1 C6 #6 N6 #7 C10 58 37 40 1 0 67.432 3.411 0.000 4.000 0.000
N1 C6 #6 N6 #7 C11 58 37 40 1 0 -154.526 0.740 0.000 4.000 0.000
C2 N1 #1 C6 #6 C5 37 58 37 78 0 1.371 0.003 0.000 6.000 0.000
C2 N1 #1 C6 #6 N6 37 58 37 40 0 177.619 0.010 0.000 6.000 0.000
C2 N3 #3 C4 #4 C5 37 38 78 78 0 0.632 0.001 0.000 6.000 0.000
C2 N3 #3 C4 #4 N9 37 38 78 81 0 -179.312 0.001 0.000 6.000 0.000
N3 C2 #2 N1 #1 C6 38 37 58 37 0 -0.299 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 38 37 58 36 0 176.562 0.022 0.000 6.000 0.000
N3 C4 #4 C5 #5 C6 38 78 78 37 0 0.452 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 N7 38 78 78 81 0 179.716 0.000 0.000 7.000 0.000
N3 C4 #4 N9 #10 C8 38 78 81 80 0 -179.912 0.000 0.000 4.000 0.000
N3 C4 #4 N9 #10 H9 38 78 81 36 0 0.129 0.000 0.000 4.000 0.000
C4 N3 #3 C2 #2 H2 78 38 37 5 0 178.463 0.005 0.000 7.000 0.000
C4 C5 #5 C6 #6 N6 78 78 37 40 0 -177.024 0.016 0.000 6.000 0.000
C4 C5 #5 N7 #8 C8 78 78 81 80 0 0.422 0.000 0.000 4.000 0.000
C4 C5 #5 N7 #8 H7 78 78 81 36 0 -178.807 0.002 0.000 4.000 0.000
C4 N9 #10 C8 #9 N7 78 81 80 81 0 0.128 0.000 0.000 4.000 0.000
C4 N9 #10 C8 #9 H8 78 81 80 5 0 179.893 0.000 0.000 4.000 0.000
C5 C4 #4 N9 #10 C8 78 78 81 80 0 0.136 0.000 0.000 4.000 0.000
C5 C4 #4 N9 #10 H9 78 78 81 36 0 -179.824 0.000 0.000 4.000 0.000
C5 C6 #6 N1 #1 H1 78 37 58 36 0 -175.558 0.036 0.000 6.000 0.000
C5 C6 #6 N6 #7 C10 78 37 40 1 0 -117.074 3.171 0.000 4.000 0.000
C5 C6 #6 N6 #7 C11 78 37 40 1 0 20.968 0.512 0.000 4.000 0.000
C5 N7 #8 C8 #9 N9 78 81 80 81 0 -0.347 0.000 0.000 4.000 0.000
C5 N7 #8 C8 #9 H8 78 81 80 5 0 179.887 0.000 0.000 4.000 0.000
C6 N1 #1 C2 #2 H2 37 58 37 5 0 -179.503 0.000 0.000 6.000 0.000
C6 C5 #5 C4 #4 N9 37 78 78 81 0 -179.595 0.000 0.000 7.000 0.000
C6 C5 #5 N7 #8 C8 37 78 81 80 0 179.505 0.000 0.000 4.000 0.000
C6 C5 #5 N7 #8 H7 37 78 81 36 0 0.276 0.000 0.000 4.000 0.000
C6 N6 #7 C10 #11 H10 37 40 1 5 0 68.117 0.015 0.000 0.000 0.329
C6 N6 #7 C10 #11 H11 37 40 1 5 0 -171.916 0.015 0.000 0.000 0.329
C6 N6 #7 C10 #11 H12 37 40 1 5 0 -53.079 0.011 0.000 0.000 0.329
C6 N6 #7 C11 #12 H13 37 40 1 5 0 46.598 0.039 0.000 0.000 0.329
C6 N6 #7 C11 #12 H14 37 40 1 5 0 164.904 0.049 0.000 0.000 0.329
C6 N6 #7 C11 #12 H15 37 40 1 5 0 -75.485 0.051 0.000 0.000 0.329
N6 C6 #6 N1 #1 H1 40 37 58 36 0 0.690 0.001 0.000 6.000 0.000
N6 C6 #6 C5 #5 N7 40 37 78 81 0 3.995 0.029 0.000 6.000 0.000
N7 C5 #5 C4 #4 N9 81 78 78 81 0 -0.331 0.000 0.000 7.000 0.000
N7 C8 #9 N9 #10 H9 81 80 81 36 0 -179.913 0.000 0.000 4.000 0.000
N9 C8 #9 N7 #8 H7 81 80 81 36 0 178.922 0.001 0.000 4.000 0.000
C10 N6 #7 C11 #12 H13 1 40 1 5 0 -174.776 0.005 0.000 0.000 0.250
C10 N6 #7 C11 #12 H14 1 40 1 5 0 -56.470 0.002 0.000 0.000 0.250
C10 N6 #7 C11 #12 H15 1 40 1 5 0 63.140 0.002 0.000 0.000 0.250
C11 N6 #7 C10 #11 H10 1 40 1 5 0 -71.998 0.024 0.000 0.000 0.250
C11 N6 #7 C10 #11 H11 1 40 1 5 0 47.969 0.024 0.000 0.000 0.250
C11 N6 #7 C10 #11 H12 1 40 1 5 0 166.807 0.029 0.000 0.000 0.250
H1 N1 #1 C2 #2 H2 36 58 37 5 0 -2.641 0.013 0.000 6.000 0.000
H7 N7 #8 C8 #9 H8 36 81 80 5 0 -0.844 0.001 0.000 4.000 0.000
H8 C8 #9 N9 #10 H9 5 80 81 36 0 -0.148 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.2466
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
64.623 16.661 35.602 -18.941 39.864 8.098
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.628 4.061 5.910 -1.848 -10.305 3.975 0.064
C5 #5 C2 #2 2.680 5.853 8.267 -2.415 14.687 4.193 0.068
C6 #6 N3 #3 2.892 1.583 2.639 -1.056 -24.605 3.995 0.065
N6 #7 C2 #2 3.609 -0.001 0.289 -0.290 -29.727 4.055 0.068
N6 #7 N3 #3 4.271 -0.052 0.016 -0.068 37.294 3.816 0.072
N6 #7 C4 #4 3.757 -0.046 0.177 -0.224 -33.947 4.055 0.068
N7 #8 N1 #1 3.680 -0.072 0.072 -0.144 8.365 3.679 0.072
N7 #8 C2 #2 4.025 -0.064 0.055 -0.118 -29.716 3.975 0.064
N7 #8 N3 #3 3.537 -0.065 0.131 -0.196 28.144 3.708 0.072
N7 #8 N6 #7 3.303 0.041 0.390 -0.349 43.583 3.791 0.071
C8 #9 C2 #2 4.423 -0.053 0.021 -0.075 25.139 4.055 0.066
C8 #9 N3 #3 3.537 -0.047 0.180 -0.228 -26.133 3.816 0.069
C8 #9 C6 #6 3.646 -0.015 0.249 -0.264 21.989 4.055 0.066
N9 #10 N1 #1 3.971 -0.061 0.027 -0.087 10.348 3.679 0.072
N9 #10 C2 #2 3.558 -0.009 0.255 -0.265 -25.174 3.975 0.064
N9 #10 C6 #6 3.550 -0.006 0.262 -0.268 -24.310 3.975 0.064
C10 #11 N1 #1 2.977 0.618 1.304 -0.687 -5.437 3.819 0.068
C10 #11 C2 #2 4.242 -0.063 0.040 -0.102 14.879 4.075 0.067
C10 #11 C4 #4 4.688 -0.042 0.011 -0.053 16.013 4.075 0.067
C10 #11 C5 #5 3.574 0.024 0.337 -0.312 7.837 4.075 0.067
C10 #11 N7 #8 4.318 -0.047 0.014 -0.061 -19.644 3.819 0.068
C11 #12 N1 #1 3.633 -0.061 0.128 -0.189 -4.467 3.819 0.068
C11 #12 C4 #4 4.392 -0.056 0.025 -0.081 17.078 4.075 0.067
C11 #12 C5 #5 3.030 1.161 2.067 -0.906 9.224 4.075 0.067
C11 #12 N7 #8 3.196 0.163 0.597 -0.434 -26.432 3.819 0.068
C11 #12 C8 #9 4.524 -0.042 0.010 -0.052 17.418 3.914 0.068
H1 #13 C4 #4 3.647 -0.027 0.013 -0.040 25.409 3.403 0.031
H1 #13 C5 #5 3.234 -0.028 0.060 -0.087 10.711 3.403 0.031
H1 #13 N6 #7 2.454 -0.014 0.036 -0.051 -38.107 2.602 0.017
H1 #13 C10 #11 2.803 0.042 0.224 -0.182 19.633 3.276 0.033
H7 #14 C4 #4 3.199 -0.025 0.068 -0.094 21.353 3.403 0.031
H7 #14 C6 #6 3.021 0.001 0.137 -0.136 18.320 3.403 0.031
H7 #14 N9 #10 3.126 -0.036 0.039 -0.075 -24.705 3.146 0.036
H7 #14 C11 #12 2.787 0.050 0.239 -0.189 19.438 3.276 0.033
H8 #15 C4 #4 3.266 0.025 0.155 -0.130 6.973 3.793 0.025
H8 #15 C5 #5 3.297 0.016 0.138 -0.122 3.449 3.793 0.025
H8 #15 H7 #14 2.540 -0.009 0.069 -0.078 6.492 2.792 0.021
H9 #16 C5 #5 3.198 -0.025 0.069 -0.094 10.662 3.403 0.031
H9 #16 N7 #8 3.137 -0.036 0.037 -0.073 -24.617 3.146 0.036
H9 #16 H8 #15 2.571 -0.013 0.059 -0.072 6.414 2.792 0.021
H10 #17 N1 #1 3.480 -0.032 0.025 -0.057 0.000 3.409 0.033
H10 #17 C5 #5 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025
H10 #17 C6 #6 2.766 0.544 0.923 -0.379 0.000 3.793 0.025
H10 #17 C11 #12 2.825 0.228 0.498 -0.270 0.000 3.599 0.028
H11 #18 C6 #6 3.339 0.006 0.119 -0.113 0.000 3.793 0.025
H11 #18 C11 #12 2.636 0.591 1.012 -0.421 0.000 3.599 0.028
H12 #19 N1 #1 2.701 0.229 0.526 -0.297 0.000 3.409 0.033
H12 #19 C2 #2 3.880 -0.024 0.018 -0.042 0.000 3.793 0.025
H12 #19 C5 #5 3.944 -0.023 0.015 -0.038 0.000 3.793 0.025
H12 #19 C6 #6 2.669 0.821 1.296 -0.476 0.000 3.793 0.025
H12 #19 C11 #12 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028
H12 #19 H1 #13 2.271 0.093 0.255 -0.162 0.000 2.792 0.021
H13 #20 C5 #5 2.959 0.220 0.466 -0.246 0.000 3.793 0.025
H13 #20 C6 #6 2.678 0.790 1.255 -0.465 0.000 3.793 0.025
H13 #20 N7 #8 2.997 0.010 0.162 -0.152 0.000 3.409 0.033
H13 #20 C10 #11 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H13 #20 H7 #14 2.648 -0.018 0.041 -0.060 0.000 2.792 0.021
H14 #21 C6 #6 3.352 0.004 0.114 -0.110 0.000 3.793 0.025
H14 #21 C10 #11 2.689 0.459 0.829 -0.370 0.000 3.599 0.028
H14 #21 H11 #18 2.400 0.107 0.279 -0.172 0.000 2.970 0.022
H15 #22 C5 #5 3.107 0.094 0.274 -0.180 0.000 3.793 0.025
H15 #22 C6 #6 2.876 0.330 0.625 -0.295 0.000 3.793 0.025
H15 #22 N7 #8 2.897 0.051 0.240 -0.189 0.000 3.409 0.033
H15 #22 C10 #11 2.760 0.323 0.636 -0.314 0.000 3.599 0.028
H15 #22 H7 #14 2.244 0.116 0.291 -0.175 0.000 2.792 0.021
H15 #22 H10 #17 2.688 -0.008 0.075 -0.083 0.000 2.970 0.022
H15 #22 H11 #18 2.993 -0.021 0.020 -0.041 0.000 2.970 0.022
H2 #23 C4 #4 3.247 0.030 0.166 -0.135 7.014 3.793 0.025
H2 #23 C5 #5 3.767 -0.025 0.027 -0.051 4.032 3.793 0.025
H2 #23 C6 #6 3.339 0.007 0.119 -0.113 5.534 3.793 0.025
H2 #23 H1 #13 2.334 0.052 0.187 -0.136 7.162 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(3RS)-4,4-DIMETHYL-PENT-1-YN-3-YL-(SR)-METHANESULFINATE 981051407
New Structure Name/Conformational Index: COKDEL
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O O1 #2 O=S O2 #3 OS=O C1 #4 CR
C2 #5 CR C3 #6 CSP C4 #7 CSP C5 #8 CR
C6 #9 CR C7 #10 CR C8 #11 CR H2 #12 HC
H4 #13 HC H11 #14 HC H12 #15 HC H13 #16 HC
H61 #17 HC H62 #18 HC H63 #19 HC H71 #20 HC
H72 #21 HC H73 #22 HC H81 #23 HC H82 #24 HC
H83 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 O1 #2 7 O2 #3 6 C1 #4 1
C2 #5 1 C3 #6 4 C4 #7 4 C5 #8 1
C6 #9 1 C7 #10 1 C8 #11 1 H2 #12 5
H4 #13 5 H11 #14 5 H12 #15 5 H13 #16 5
H61 #17 5 H62 #18 5 H63 #19 5 H71 #20 5
H72 #21 5 H73 #22 5 H81 #23 5 H82 #24 5
H83 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000
H4 #13 0.000 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000
H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000
H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000
H83 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.359 O1 #2 -0.500 O2 #3 -0.332 C1 #4 0.194
C2 #5 0.480 C3 #6 -0.200 C4 #7 -0.177 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000
H4 #13 0.177 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000
H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000
H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000
H83 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 11.80920
Bond Stretching 2.13652
Angle Bending 1.64092
Out-of-Plane Bending 0.00000
Stretch-Bend 0.17363
Bond Torsion
Rotatable Bonds 3.36500
Ring Bonds 0.00000
Total Torsion 3.36500
Nonbonded
vdW Repulsion 35.05667
vdW Attraction -22.20549
Net vdW 12.85118
Electrostatic -8.35806
RMS gradient = 3.08E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 17 7 0 1.500 1.500 0.000 0.000 8.770
S1 #1 O2 #3 17 6 0 1.611 1.608 0.003 0.004 5.779
S1 #1 C1 #4 17 1 0 1.810 1.813 -0.003 0.002 2.841
O2 #3 C2 #5 6 1 0 1.433 1.418 0.015 0.079 5.047
C1 #4 H11 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #4 H12 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766
C1 #4 H13 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #5 C3 #6 1 4 0 1.481 1.459 0.022 0.153 4.707
C2 #5 C5 #8 1 1 0 1.563 1.508 0.055 0.819 4.258
C2 #5 H2 #12 1 5 0 1.100 1.093 0.007 0.015 4.766
C3 #6 C4 #7 4 4 0 1.201 1.200 0.001 0.002 15.206
C4 #7 H4 #13 4 5 0 1.066 1.065 0.001 0.000 5.726
C5 #8 C6 #9 1 1 0 1.545 1.508 0.037 0.386 4.258
C5 #8 C7 #10 1 1 0 1.541 1.508 0.033 0.321 4.258
C5 #8 C8 #11 1 1 0 1.542 1.508 0.034 0.332 4.258
C6 #9 H61 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #9 H62 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #9 H63 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H71 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #10 H72 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H73 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #11 H81 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #11 H82 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #11 H83 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.1365
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 7 17 6 0 107.163 107.431 -0.268 0.003 1.850
O1 S1 #1 C1 7 17 1 0 107.524 107.104 0.420 0.005 1.408
O2 S1 #1 C1 6 17 1 0 92.999 92.132 0.867 0.030 1.863
S1 O2 #3 C2 17 6 1 0 115.555 111.951 3.604 0.415 1.493
S1 C1 #4 H11 17 1 5 0 109.329 107.944 1.385 0.026 0.634
S1 C1 #4 H12 17 1 5 0 108.664 107.944 0.720 0.007 0.634
S1 C1 #4 H13 17 1 5 0 109.803 107.944 1.859 0.047 0.634
H11 C1 #4 H12 5 1 5 0 109.461 108.836 0.625 0.004 0.516
H11 C1 #4 H13 5 1 5 0 110.040 108.836 1.204 0.016 0.516
H12 C1 #4 H13 5 1 5 0 109.522 108.836 0.686 0.005 0.516
O2 C2 #5 C3 6 1 4 0 108.408 109.977 -1.569 0.069 1.273
O2 C2 #5 C5 6 1 1 0 108.805 108.133 0.672 0.010 0.992
O2 C2 #5 H2 6 1 5 0 110.995 108.577 2.418 0.098 0.781
C3 C2 #5 C5 4 1 1 0 112.687 110.265 2.422 0.127 1.006
C3 C2 #5 H2 4 1 5 0 108.300 111.417 -3.117 0.134 0.615
C5 C2 #5 H2 1 1 5 0 107.668 110.549 -2.881 0.118 0.636
C2 C3 #6 C4 1 4 4 0 179.406 180.000 -0.594 0.003 0.423
C3 C4 #7 H4 4 4 5 0 179.965 180.000 -0.035 0.000 0.281
C2 C5 #8 C6 1 1 1 0 108.994 109.608 -0.614 0.007 0.851
C2 C5 #8 C7 1 1 1 0 110.792 109.608 1.184 0.026 0.851
C2 C5 #8 C8 1 1 1 0 111.968 109.608 2.360 0.102 0.851
C6 C5 #8 C7 1 1 1 0 108.020 109.608 -1.588 0.048 0.851
C6 C5 #8 C8 1 1 1 0 107.819 109.608 -1.789 0.060 0.851
C7 C5 #8 C8 1 1 1 0 109.123 109.608 -0.485 0.004 0.851
C5 C6 #9 H61 1 1 5 0 111.178 110.549 0.629 0.005 0.636
C5 C6 #9 H62 1 1 5 0 111.685 110.549 1.136 0.018 0.636
C5 C6 #9 H63 1 1 5 0 111.044 110.549 0.495 0.003 0.636
H61 C6 #9 H62 5 1 5 0 107.328 108.836 -1.508 0.026 0.516
H61 C6 #9 H63 5 1 5 0 107.593 108.836 -1.243 0.018 0.516
H62 C6 #9 H63 5 1 5 0 107.817 108.836 -1.019 0.012 0.516
C5 C7 #10 H71 1 1 5 0 111.822 110.549 1.273 0.022 0.636
C5 C7 #10 H72 1 1 5 0 111.078 110.549 0.529 0.004 0.636
C5 C7 #10 H73 1 1 5 0 111.083 110.549 0.534 0.004 0.636
H71 C7 #10 H72 5 1 5 0 107.150 108.836 -1.686 0.033 0.516
H71 C7 #10 H73 5 1 5 0 107.925 108.836 -0.911 0.009 0.516
H72 C7 #10 H73 5 1 5 0 107.581 108.836 -1.255 0.018 0.516
C5 C8 #11 H81 1 1 5 0 111.581 110.549 1.032 0.015 0.636
C5 C8 #11 H82 1 1 5 0 110.923 110.549 0.374 0.002 0.636
C5 C8 #11 H83 1 1 5 0 111.687 110.549 1.138 0.018 0.636
H81 C8 #11 H82 5 1 5 0 107.375 108.836 -1.461 0.024 0.516
H81 C8 #11 H83 5 1 5 0 107.873 108.836 -0.963 0.011 0.516
H82 C8 #11 H83 5 1 5 0 107.182 108.836 -1.654 0.031 0.516
TOTAL ANGLE STRAIN ENERGY = 1.6409
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 7 17 6 0 107.163 -0.268 0.000 0.000 0.300
O2 S1 #1 O1 6 17 7 0 107.163 -0.268 0.003 -0.001 0.300
O1 S1 #1 C1 7 17 1 0 107.524 0.420 0.000 0.000 0.300
C1 S1 #1 O1 1 17 7 0 107.524 0.420 -0.003 -0.001 0.300
O2 S1 #1 C1 6 17 1 0 92.999 0.867 0.003 0.002 0.300
C1 S1 #1 O2 1 17 6 0 92.999 0.867 -0.003 -0.002 0.300
S1 O2 #3 C2 17 6 1 0 115.555 3.604 0.003 0.014 0.500
C2 O2 #3 S1 1 6 17 0 115.555 3.604 0.015 0.041 0.300
S1 C1 #4 H11 17 1 5 0 109.329 1.385 -0.003 -0.004 0.350
H11 C1 #4 S1 5 1 17 0 109.329 1.385 0.000 0.000 0.050
S1 C1 #4 H12 17 1 5 0 108.664 0.720 -0.003 -0.002 0.350
H12 C1 #4 S1 5 1 17 0 108.664 0.720 -0.001 0.000 0.050
S1 C1 #4 H13 17 1 5 0 109.803 1.859 -0.003 -0.005 0.350
H13 C1 #4 S1 5 1 17 0 109.803 1.859 0.000 0.000 0.050
H11 C1 #4 H12 5 1 5 0 109.461 0.625 0.000 0.000 0.115
H12 C1 #4 H11 5 1 5 0 109.461 0.625 -0.001 0.000 0.115
H11 C1 #4 H13 5 1 5 0 110.040 1.204 0.000 0.000 0.115
H13 C1 #4 H11 5 1 5 0 110.040 1.204 0.000 0.000 0.115
H12 C1 #4 H13 5 1 5 0 109.522 0.686 -0.001 0.000 0.115
H13 C1 #4 H12 5 1 5 0 109.522 0.686 0.000 0.000 0.115
O2 C2 #5 C3 6 1 4 0 108.408 -1.569 0.015 -0.018 0.300
C3 C2 #5 O2 4 1 6 0 108.408 -1.569 0.022 -0.026 0.300
O2 C2 #5 C5 6 1 1 0 108.805 0.672 0.015 0.011 0.417
C5 C2 #5 O2 1 1 6 0 108.805 0.672 0.055 0.016 0.173
O2 C2 #5 H2 6 1 5 0 110.995 2.418 0.015 0.040 0.436
H2 C2 #5 O2 5 1 6 0 110.995 2.418 0.007 0.001 0.013
C3 C2 #5 C5 4 1 1 0 112.687 2.422 0.022 0.040 0.300
C5 C2 #5 C3 1 1 4 0 112.687 2.422 0.055 0.100 0.300
C3 C2 #5 H2 4 1 5 0 108.300 -3.117 0.022 -0.051 0.300
H2 C2 #5 C3 5 1 4 0 108.300 -3.117 0.007 -0.005 0.100
C5 C2 #5 H2 1 1 5 0 107.668 -2.881 0.055 -0.090 0.227
H2 C2 #5 C5 5 1 1 0 107.668 -2.881 0.007 -0.003 0.070
C2 C5 #8 C6 1 1 1 0 108.994 -0.614 0.055 -0.017 0.206
C6 C5 #8 C2 1 1 1 0 108.994 -0.614 0.037 -0.012 0.206
C2 C5 #8 C7 1 1 1 0 110.792 1.184 0.055 0.033 0.206
C7 C5 #8 C2 1 1 1 0 110.792 1.184 0.033 0.020 0.206
C2 C5 #8 C8 1 1 1 0 111.968 2.360 0.055 0.067 0.206
C8 C5 #8 C2 1 1 1 0 111.968 2.360 0.034 0.042 0.206
C6 C5 #8 C7 1 1 1 0 108.020 -1.588 0.037 -0.030 0.206
C7 C5 #8 C6 1 1 1 0 108.020 -1.588 0.033 -0.027 0.206
C6 C5 #8 C8 1 1 1 0 107.819 -1.789 0.037 -0.034 0.206
C8 C5 #8 C6 1 1 1 0 107.819 -1.789 0.034 -0.032 0.206
C7 C5 #8 C8 1 1 1 0 109.123 -0.485 0.033 -0.008 0.206
C8 C5 #8 C7 1 1 1 0 109.123 -0.485 0.034 -0.009 0.206
C5 C6 #9 H61 1 1 5 0 111.178 0.629 0.037 0.013 0.227
H61 C6 #9 C5 5 1 1 0 111.178 0.629 0.003 0.000 0.070
C5 C6 #9 H62 1 1 5 0 111.685 1.136 0.037 0.024 0.227
H62 C6 #9 C5 5 1 1 0 111.685 1.136 0.003 0.001 0.070
C5 C6 #9 H63 1 1 5 0 111.044 0.495 0.037 0.010 0.227
H63 C6 #9 C5 5 1 1 0 111.044 0.495 0.003 0.000 0.070
H61 C6 #9 H62 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115
H62 C6 #9 H61 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115
H61 C6 #9 H63 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115
H63 C6 #9 H61 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115
H62 C6 #9 H63 5 1 5 0 107.817 -1.019 0.003 -0.001 0.115
H63 C6 #9 H62 5 1 5 0 107.817 -1.019 0.003 -0.001 0.115
C5 C7 #10 H71 1 1 5 0 111.822 1.273 0.033 0.024 0.227
H71 C7 #10 C5 5 1 1 0 111.822 1.273 0.002 0.000 0.070
C5 C7 #10 H72 1 1 5 0 111.078 0.529 0.033 0.010 0.227
H72 C7 #10 C5 5 1 1 0 111.078 0.529 0.003 0.000 0.070
C5 C7 #10 H73 1 1 5 0 111.083 0.534 0.033 0.010 0.227
H73 C7 #10 C5 5 1 1 0 111.083 0.534 0.003 0.000 0.070
H71 C7 #10 H72 5 1 5 0 107.150 -1.686 0.002 -0.001 0.115
H72 C7 #10 H71 5 1 5 0 107.150 -1.686 0.003 -0.001 0.115
H71 C7 #10 H73 5 1 5 0 107.925 -0.911 0.002 -0.001 0.115
H73 C7 #10 H71 5 1 5 0 107.925 -0.911 0.003 -0.001 0.115
H72 C7 #10 H73 5 1 5 0 107.581 -1.255 0.003 -0.001 0.115
H73 C7 #10 H72 5 1 5 0 107.581 -1.255 0.003 -0.001 0.115
C5 C8 #11 H81 1 1 5 0 111.581 1.032 0.034 0.020 0.227
H81 C8 #11 C5 5 1 1 0 111.581 1.032 0.002 0.000 0.070
C5 C8 #11 H82 1 1 5 0 110.923 0.374 0.034 0.007 0.227
H82 C8 #11 C5 5 1 1 0 110.923 0.374 0.003 0.000 0.070
C5 C8 #11 H83 1 1 5 0 111.687 1.138 0.034 0.022 0.227
H83 C8 #11 C5 5 1 1 0 111.687 1.138 0.002 0.000 0.070
H81 C8 #11 H82 5 1 5 0 107.375 -1.461 0.002 -0.001 0.115
H82 C8 #11 H81 5 1 5 0 107.375 -1.461 0.003 -0.001 0.115
H81 C8 #11 H83 5 1 5 0 107.873 -0.963 0.002 -0.001 0.115
H83 C8 #11 H81 5 1 5 0 107.873 -0.963 0.002 -0.001 0.115
H82 C8 #11 H83 5 1 5 0 107.182 -1.654 0.003 -0.002 0.115
H83 C8 #11 H82 5 1 5 0 107.182 -1.654 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1736
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 S1 O2 C1 #4 7 17 6 1 70.403 0.000 0.000
O1 S1 C1 O2 #3 7 17 1 6 -70.722 0.000 0.000
O2 S1 C1 O1 #2 6 17 1 7 64.337 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 O2 #3 C2 #5 C3 17 6 1 4 0 94.592 0.124 0.000 0.000 0.200
S1 O2 #3 C2 #5 C5 17 6 1 1 0 -142.537 0.138 0.000 0.000 0.200
S1 O2 #3 C2 #5 H2 17 6 1 5 0 -24.236 0.130 0.000 0.000 0.200
O1 S1 #1 O2 #3 C2 7 17 6 1 0 64.165 1.153 0.000 1.423 0.000
O1 S1 #1 C1 #4 H11 7 17 1 5 0 172.931 0.007 0.000 0.000 0.212
O1 S1 #1 C1 #4 H12 7 17 1 5 0 -67.654 0.008 0.000 0.000 0.212
O1 S1 #1 C1 #4 H13 7 17 1 5 0 52.116 0.009 0.000 0.000 0.212
O2 S1 #1 C1 #4 H11 6 17 1 5 0 63.879 0.004 0.000 0.000 0.350
O2 S1 #1 C1 #4 H12 6 17 1 5 0 -176.705 0.003 0.000 0.000 0.350
O2 S1 #1 C1 #4 H13 6 17 1 5 0 -56.936 0.002 0.000 0.000 0.350
O2 C2 #5 C5 #8 C6 6 1 1 1 0 60.550 0.819 -0.688 1.757 0.477
O2 C2 #5 C5 #8 C7 6 1 1 1 0 179.278 0.000 -0.688 1.757 0.477
O2 C2 #5 C5 #8 C8 6 1 1 1 0 -58.648 0.759 -0.688 1.757 0.477
C1 S1 #1 O2 #3 C2 1 17 6 1 0 173.540 0.018 0.000 1.423 0.000
C2 C5 #8 C6 #9 H61 1 1 1 5 0 177.254 0.000 0.639 -0.630 0.264
C2 C5 #8 C6 #9 H62 1 1 1 5 0 -62.892 -0.033 0.639 -0.630 0.264
C2 C5 #8 C6 #9 H63 1 1 1 5 0 57.493 0.044 0.639 -0.630 0.264
C2 C5 #8 C7 #10 H71 1 1 1 5 0 65.114 -0.060 0.639 -0.630 0.264
C2 C5 #8 C7 #10 H72 1 1 1 5 0 -175.233 0.001 0.639 -0.630 0.264
C2 C5 #8 C7 #10 H73 1 1 1 5 0 -55.528 0.076 0.639 -0.630 0.264
C2 C5 #8 C8 #11 H81 1 1 1 5 0 58.174 0.034 0.639 -0.630 0.264
C2 C5 #8 C8 #11 H82 1 1 1 5 0 177.845 0.000 0.639 -0.630 0.264
C2 C5 #8 C8 #11 H83 1 1 1 5 0 -62.656 -0.030 0.639 -0.630 0.264
C3 C2 #5 C5 #8 C6 4 1 1 1 0 -179.190 0.000 0.000 0.000 0.300
C3 C2 #5 C5 #8 C7 4 1 1 1 0 -60.462 0.000 0.000 0.000 0.300
C3 C2 #5 C5 #8 C8 4 1 1 1 0 61.612 0.001 0.000 0.000 0.300
C6 C5 #8 C2 #5 H2 1 1 1 5 0 -59.828 0.009 0.639 -0.630 0.264
C6 C5 #8 C7 #10 H71 1 1 1 5 0 -175.570 0.001 0.639 -0.630 0.264
C6 C5 #8 C7 #10 H72 1 1 1 5 0 -55.917 0.069 0.639 -0.630 0.264
C6 C5 #8 C7 #10 H73 1 1 1 5 0 63.788 -0.044 0.639 -0.630 0.264
C6 C5 #8 C8 #11 H81 1 1 1 5 0 -61.713 -0.017 0.639 -0.630 0.264
C6 C5 #8 C8 #11 H82 1 1 1 5 0 57.958 0.037 0.639 -0.630 0.264
C6 C5 #8 C8 #11 H83 1 1 1 5 0 177.457 0.000 0.639 -0.630 0.264
C7 C5 #8 C2 #5 H2 1 1 1 5 0 58.900 0.023 0.639 -0.630 0.264
C7 C5 #8 C6 #9 H61 1 1 1 5 0 56.805 0.055 0.639 -0.630 0.264
C7 C5 #8 C6 #9 H62 1 1 1 5 0 176.660 0.000 0.639 -0.630 0.264
C7 C5 #8 C6 #9 H63 1 1 1 5 0 -62.955 -0.033 0.639 -0.630 0.264
C7 C5 #8 C8 #11 H81 1 1 1 5 0 -178.802 0.000 0.639 -0.630 0.264
C7 C5 #8 C8 #11 H82 1 1 1 5 0 -59.131 0.019 0.639 -0.630 0.264
C7 C5 #8 C8 #11 H83 1 1 1 5 0 60.368 0.002 0.639 -0.630 0.264
C8 C5 #8 C2 #5 H2 1 1 1 5 0 -179.025 0.000 0.639 -0.630 0.264
C8 C5 #8 C6 #9 H61 1 1 1 5 0 -60.997 -0.007 0.639 -0.630 0.264
C8 C5 #8 C6 #9 H62 1 1 1 5 0 58.857 0.023 0.639 -0.630 0.264
C8 C5 #8 C6 #9 H63 1 1 1 5 0 179.242 0.000 0.639 -0.630 0.264
C8 C5 #8 C7 #10 H71 1 1 1 5 0 -58.608 0.027 0.639 -0.630 0.264
C8 C5 #8 C7 #10 H72 1 1 1 5 0 61.045 -0.008 0.639 -0.630 0.264
C8 C5 #8 C7 #10 H73 1 1 1 5 0 -179.251 0.000 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 3.3650
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
7.858 12.851 35.057 -22.205 -8.358 3.365
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O1 #2 3.041 0.304 0.820 -0.516 -19.336 3.747 0.067
C2 #5 C1 #4 3.871 -0.067 0.084 -0.152 5.900 3.938 0.068
C3 #6 S1 #1 3.339 0.910 2.112 -1.202 -5.269 4.206 0.134
C3 #6 O1 #2 4.144 -0.054 0.027 -0.081 7.918 3.889 0.062
C3 #6 C1 #4 4.632 -0.044 0.012 -0.056 -2.745 4.053 0.067
C4 #7 S1 #1 4.240 -0.134 0.121 -0.255 -4.912 4.206 0.134
C4 #7 O2 #3 3.414 0.032 0.338 -0.307 4.224 3.909 0.064
C5 #8 S1 #1 3.826 -0.095 0.324 -0.419 0.000 4.111 0.131
C5 #8 O1 #2 4.015 -0.057 0.027 -0.085 0.000 3.747 0.067
C5 #8 C4 #7 3.592 0.005 0.299 -0.293 0.000 4.053 0.067
C6 #9 S1 #1 3.972 -0.125 0.203 -0.328 0.000 4.111 0.131
C6 #9 O1 #2 3.694 -0.066 0.080 -0.146 0.000 3.747 0.067
C6 #9 O2 #3 2.900 0.748 1.492 -0.744 0.000 3.771 0.068
C6 #9 C3 #6 3.865 -0.060 0.122 -0.182 0.000 4.053 0.067
C7 #10 O2 #3 3.800 -0.068 0.062 -0.129 0.000 3.771 0.068
C7 #10 C3 #6 3.031 1.079 1.955 -0.876 0.000 4.053 0.067
C7 #10 C4 #7 3.824 -0.056 0.139 -0.195 0.000 4.053 0.067
C8 #11 S1 #1 4.537 -0.101 0.036 -0.137 0.000 4.111 0.131
C8 #11 O2 #3 2.938 0.618 1.302 -0.685 0.000 3.771 0.068
C8 #11 C3 #6 3.066 0.927 1.742 -0.815 0.000 4.053 0.067
C8 #11 C4 #7 3.865 -0.060 0.122 -0.182 0.000 4.053 0.067
H2 #12 S1 #1 2.609 2.294 3.441 -1.147 0.000 3.841 0.047
H2 #12 O1 #2 2.604 0.245 0.568 -0.323 0.000 3.280 0.036
H2 #12 C4 #7 3.200 0.038 0.182 -0.144 0.000 3.763 0.025
H2 #12 C6 #9 2.729 0.377 0.714 -0.337 0.000 3.599 0.028
H2 #12 C7 #10 2.754 0.332 0.650 -0.318 0.000 3.599 0.028
H2 #12 C8 #11 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028
H4 #13 C2 #5 3.748 -0.026 0.017 -0.043 5.572 3.599 0.028
H11 #14 O1 #2 3.594 -0.029 0.011 -0.040 0.000 3.280 0.036
H11 #14 O2 #3 2.698 0.162 0.436 -0.274 0.000 3.325 0.035
H12 #15 O1 #2 2.968 -0.013 0.126 -0.139 0.000 3.280 0.036
H12 #15 O2 #3 3.467 -0.033 0.021 -0.054 0.000 3.325 0.035
H13 #16 O1 #2 2.867 0.017 0.191 -0.174 0.000 3.280 0.036
H13 #16 O2 #3 2.640 0.239 0.554 -0.316 0.000 3.325 0.035
H61 #17 C2 #5 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028
H61 #17 C7 #10 2.720 0.395 0.739 -0.344 0.000 3.599 0.028
H61 #17 C8 #11 2.751 0.338 0.659 -0.320 0.000 3.599 0.028
H62 #18 S1 #1 3.562 -0.033 0.122 -0.155 0.000 3.841 0.047
H62 #18 O1 #2 3.361 -0.035 0.026 -0.062 0.000 3.280 0.036
H62 #18 O2 #3 2.602 0.301 0.648 -0.347 0.000 3.325 0.035
H62 #18 C1 #4 3.875 -0.024 0.011 -0.035 0.000 3.599 0.028
H62 #18 C2 #5 2.809 0.249 0.529 -0.280 0.000 3.599 0.028
H62 #18 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H62 #18 C8 #11 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H62 #18 H2 #12 3.133 -0.020 0.011 -0.030 0.000 2.970 0.022
H63 #19 S1 #1 3.944 -0.046 0.034 -0.080 0.000 3.841 0.047
H63 #19 O1 #2 3.296 -0.036 0.034 -0.070 0.000 3.280 0.036
H63 #19 O2 #3 3.247 -0.035 0.048 -0.082 0.000 3.325 0.035
H63 #19 C2 #5 2.755 0.330 0.647 -0.317 0.000 3.599 0.028
H63 #19 C7 #10 2.768 0.309 0.616 -0.307 0.000 3.599 0.028
H63 #19 C8 #11 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H63 #19 H2 #12 2.497 0.045 0.179 -0.133 0.000 2.970 0.022
H71 #20 C2 #5 2.861 0.186 0.435 -0.249 0.000 3.599 0.028
H71 #20 C3 #6 2.765 0.507 0.876 -0.369 0.000 3.763 0.025
H71 #20 C4 #7 3.238 0.026 0.159 -0.133 0.000 3.763 0.025
H71 #20 C6 #9 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H71 #20 C8 #11 2.763 0.318 0.629 -0.311 0.000 3.599 0.028
H72 #21 C2 #5 3.516 -0.028 0.038 -0.065 0.000 3.599 0.028
H72 #21 C6 #9 2.710 0.414 0.767 -0.352 0.000 3.599 0.028
H72 #21 C8 #11 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H72 #21 H61 #17 2.471 0.059 0.202 -0.143 0.000 2.970 0.022
H72 #21 H63 #19 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H73 #22 C2 #5 2.773 0.301 0.605 -0.304 0.000 3.599 0.028
H73 #22 C3 #6 3.335 0.002 0.112 -0.110 0.000 3.763 0.025
H73 #22 C6 #9 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H73 #22 C8 #11 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H73 #22 H2 #12 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H73 #22 H61 #17 3.101 -0.020 0.012 -0.033 0.000 2.970 0.022
H73 #22 H63 #19 2.596 0.010 0.114 -0.104 0.000 2.970 0.022
H81 #23 S1 #1 4.168 -0.039 0.016 -0.055 0.000 3.841 0.047
H81 #23 O2 #3 2.618 0.273 0.606 -0.333 0.000 3.325 0.035
H81 #23 C2 #5 2.825 0.228 0.498 -0.270 0.000 3.599 0.028
H81 #23 C3 #6 3.420 -0.011 0.083 -0.094 0.000 3.763 0.025
H81 #23 C6 #9 2.762 0.320 0.632 -0.312 0.000 3.599 0.028
H81 #23 C7 #10 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028
H81 #23 H61 #17 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022
H81 #23 H62 #18 2.553 0.023 0.138 -0.115 0.000 2.970 0.022
H82 #24 C2 #5 3.529 -0.028 0.036 -0.064 0.000 3.599 0.028
H82 #24 C6 #9 2.721 0.393 0.736 -0.343 0.000 3.599 0.028
H82 #24 C7 #10 2.754 0.332 0.650 -0.318 0.000 3.599 0.028
H82 #24 H61 #17 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H82 #24 H62 #18 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #24 H71 #20 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022
H82 #24 H72 #21 2.561 0.020 0.134 -0.113 0.000 2.970 0.022
H83 #25 O2 #3 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H83 #25 C2 #5 2.861 0.185 0.434 -0.249 0.000 3.599 0.028
H83 #25 C3 #6 2.785 0.463 0.815 -0.352 0.000 3.763 0.025
H83 #25 C4 #7 3.270 0.017 0.142 -0.125 0.000 3.763 0.025
H83 #25 C6 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H83 #25 C7 #10 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H83 #25 H71 #20 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H83 #25 H72 #21 3.138 -0.019 0.011 -0.030 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SODIUM 4-AMINO-N-(5-METHYL-3-ISOXAZOLYL)-BENZENESULFONAMIDE 981051407
New Structure Name/Conformational Index: COKROJ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
H1 #1 HC H2 #2 HC H3 #3 HC H4 #4 HC
H5 #5 HC H6 #6 HC H7 #7 HC H8 #8 HC
H9 #9 HNCC H10 #10 HNCC O1 #11 OFUR N1 #12 N5A
C1 #13 C5B C2 #14 C5B C3 #15 C5A C4 #16 CR
N2 #17 NM C5 #18 CB C6 #19 CB C7 #20 CB
C8 #21 CB C9 #22 CB C10 #23 CB N3 #24 NC=C
O2 #25 O2S O3 #26 O2S S1 #27 SO2N
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
H1 #1 5 H2 #2 5 H3 #3 5 H4 #4 5
H5 #5 5 H6 #6 5 H7 #7 5 H8 #8 5
H9 #9 28 H10 #10 28 O1 #11 59 N1 #12 65
C1 #13 64 C2 #14 64 C3 #15 63 C4 #16 1
N2 #17 62 C5 #18 37 C6 #19 37 C7 #20 37
C8 #21 37 C9 #22 37 C10 #23 37 N3 #24 40
O2 #25 32 O3 #26 32 S1 #27 18
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
H1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000
H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000
H9 #9 0.000 H10 #10 0.000 O1 #11 0.000 N1 #12 0.000
C1 #13 0.000 C2 #14 0.000 C3 #15 0.000 C4 #16 0.000
N2 #17 -1.000 C5 #18 0.000 C6 #19 0.000 C7 #20 0.000
C8 #21 0.000 C9 #22 0.000 C10 #23 0.000 N3 #24 0.000
O2 #25 0.000 O3 #26 0.000 S1 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
H1 #1 0.150 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000
H5 #5 0.150 H6 #6 0.150 H7 #7 0.150 H8 #8 0.150
H9 #9 0.400 H10 #10 0.400 O1 #11 -0.019 N1 #12 -0.410
C1 #13 -0.017 C2 #14 -0.150 C3 #15 -0.040 C4 #16 0.180
N2 #17 -0.234 C5 #18 -0.009 C6 #19 -0.150 C7 #20 -0.150
C8 #21 0.100 C9 #22 -0.150 C10 #23 -0.150 N3 #24 -0.900
O2 #25 -0.650 O3 #26 -0.650 S1 #27 0.849
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.31873
Bond Stretching 2.42789
Angle Bending 13.30942
Out-of-Plane Bending 0.80079
Stretch-Bend -0.07578
Bond Torsion
Rotatable Bonds 3.17121
Ring Bonds 0.54134
Total Torsion 3.71256
Nonbonded
vdW Repulsion 45.45031
vdW Attraction -25.69925
Net vdW 19.75106
Electrostatic 6.39279
RMS gradient = 3.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
H1 #1 C2 #14 5 64 0 1.079 1.080 -0.001 0.000 5.506
H2 #2 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766
H3 #3 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766
H4 #4 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766
H5 #5 C6 #19 5 37 0 1.087 1.084 0.003 0.003 5.306
H6 #6 C7 #20 5 37 0 1.085 1.084 0.001 0.000 5.306
H7 #7 C9 #22 5 37 0 1.085 1.084 0.001 0.000 5.306
H8 #8 C10 #23 5 37 0 1.086 1.084 0.002 0.001 5.306
H9 #9 N3 #24 28 40 0 1.015 1.018 -0.003 0.006 6.576
H10 #10 N3 #24 28 40 0 1.014 1.018 -0.004 0.007 6.576
O1 #11 N1 #12 59 65 0 1.381 1.388 -0.007 0.018 4.756
O1 #11 C3 #15 59 63 0 1.358 1.360 -0.002 0.002 5.787
N1 #12 C1 #13 65 64 0 1.338 1.335 0.003 0.006 8.258
C1 #13 C2 #14 64 64 0 1.416 1.418 -0.002 0.001 4.313
C1 #13 N2 #17 64 62 0 1.375 1.364 0.011 0.057 6.273
C2 #14 C3 #15 64 63 0 1.371 1.377 -0.006 0.017 7.118
C3 #15 C4 #16 63 1 0 1.470 1.471 -0.001 0.001 4.481
N2 #17 S1 #27 62 18 0 1.593 1.570 0.023 0.200 5.510
C5 #18 C6 #19 37 37 0 1.393 1.374 0.019 0.143 5.573
C5 #18 C10 #23 37 37 0 1.395 1.374 0.021 0.175 5.573
C5 #18 S1 #27 37 18 0 1.817 1.770 0.047 0.473 3.281
C6 #19 C7 #20 37 37 0 1.397 1.374 0.023 0.207 5.573
C7 #20 C8 #21 37 37 0 1.400 1.374 0.026 0.252 5.573
C8 #21 C9 #22 37 37 0 1.400 1.374 0.026 0.255 5.573
C8 #21 N3 #24 37 40 0 1.405 1.398 0.007 0.024 6.168
C9 #22 C10 #23 37 37 0 1.397 1.374 0.023 0.206 5.573
O2 #25 S1 #27 32 18 0 1.467 1.450 0.017 0.226 10.748
O3 #26 S1 #27 32 18 0 1.464 1.450 0.014 0.147 10.748
TOTAL BOND STRAIN ENERGY = 2.4279
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #11 C3 65 59 63 0 109.379 107.755 1.624 0.100 1.750
O1 N1 #12 C1 59 65 64 0 106.331 103.452 2.879 0.318 1.788
N1 C1 #13 C2 65 64 64 0 110.504 113.570 -3.066 0.193 0.916
N1 C1 #13 N2 65 64 62 0 126.351 121.703 4.648 0.492 1.073
C2 C1 #13 N2 64 64 62 0 123.144 126.560 -3.416 0.232 0.885
H1 C2 #14 C1 5 64 64 0 127.782 127.405 0.377 0.002 0.546
H1 C2 #14 C3 5 64 63 0 127.498 126.170 1.328 0.019 0.501
C1 C2 #14 C3 64 64 63 0 104.720 108.239 -3.519 0.241 0.866
O1 C3 #15 C2 59 63 64 0 109.067 110.108 -1.041 0.025 1.035
O1 C3 #15 C4 59 63 1 0 116.448 115.253 1.195 0.036 1.175
C2 C3 #15 C4 64 63 1 0 134.485 131.378 3.107 0.153 0.737
H2 C4 #16 H3 5 1 5 0 108.372 108.836 -0.464 0.002 0.516
H2 C4 #16 H4 5 1 5 0 108.066 108.836 -0.770 0.007 0.516
H2 C4 #16 C3 5 1 63 0 110.575 110.467 0.108 0.000 0.621
H3 C4 #16 H4 5 1 5 0 108.066 108.836 -0.770 0.007 0.516
H3 C4 #16 C3 5 1 63 0 110.581 110.467 0.114 0.000 0.621
H4 C4 #16 C3 5 1 63 0 111.080 110.467 0.613 0.005 0.621
C1 N2 #17 S1 64 62 18 0 121.517 110.366 11.151 3.311 1.317
C6 C5 #18 C10 37 37 37 0 120.735 119.977 0.758 0.008 0.669
C6 C5 #18 S1 37 37 18 0 120.269 113.991 6.278 0.850 1.029
C10 C5 #18 S1 37 37 18 0 118.967 113.991 4.976 0.539 1.029
H5 C6 #19 C5 5 37 37 0 119.877 120.571 -0.694 0.006 0.563
H5 C6 #19 C7 5 37 37 0 120.730 120.571 0.159 0.000 0.563
C5 C6 #19 C7 37 37 37 0 119.374 119.977 -0.603 0.005 0.669
H6 C7 #20 C6 5 37 37 0 118.608 120.571 -1.963 0.048 0.563
H6 C7 #20 C8 5 37 37 0 120.709 120.571 0.138 0.000 0.563
C6 C7 #20 C8 37 37 37 0 120.681 119.977 0.704 0.007 0.669
C7 C8 #21 C9 37 37 37 0 118.986 119.977 -0.991 0.015 0.669
C7 C8 #21 N3 37 37 40 0 120.172 121.633 -1.461 0.049 1.045
C9 C8 #21 N3 37 37 40 0 120.110 121.633 -1.523 0.054 1.045
H7 C9 #22 C8 5 37 37 0 120.538 120.571 -0.033 0.000 0.563
H7 C9 #22 C10 5 37 37 0 118.849 120.571 -1.722 0.037 0.563
C8 C9 #22 C10 37 37 37 0 120.610 119.977 0.633 0.006 0.669
H8 C10 #23 C5 5 37 37 0 119.893 120.571 -0.678 0.006 0.563
H8 C10 #23 C9 5 37 37 0 120.704 120.571 0.133 0.000 0.563
C5 C10 #23 C9 37 37 37 0 119.403 119.977 -0.574 0.005 0.669
H9 N3 #24 H10 28 40 28 0 112.646 109.160 3.486 0.146 0.560
H9 N3 #24 C8 28 40 37 0 112.265 110.288 1.977 0.056 0.662
H10 N3 #24 C8 28 40 37 0 112.433 110.288 2.145 0.066 0.662
N2 S1 #27 C5 62 18 37 0 108.130 110.665 -2.535 0.169 1.178
N2 S1 #27 O2 62 18 32 0 112.810 121.426 -8.616 2.288 1.326
N2 S1 #27 O3 62 18 32 0 116.907 121.426 -4.519 0.612 1.326
C5 S1 #27 O2 37 18 32 0 100.830 105.280 -4.450 0.670 1.497
C5 S1 #27 O3 37 18 32 0 103.499 105.280 -1.781 0.105 1.497
O2 S1 #27 O3 32 18 32 0 112.767 120.924 -8.157 2.419 1.569
TOTAL ANGLE STRAIN ENERGY = 13.3094
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #11 C3 65 59 63 0 109.379 1.624 -0.007 -0.026 0.874
C3 O1 #11 N1 63 59 65 0 109.379 1.624 -0.002 -0.007 0.723
O1 N1 #12 C1 59 65 64 0 106.331 2.879 -0.007 -0.061 1.177
C1 N1 #12 O1 64 65 59 0 106.331 2.879 0.003 0.014 0.594
N1 C1 #13 C2 65 64 64 0 110.504 -3.066 0.003 -0.010 0.403
C2 C1 #13 N1 64 64 65 0 110.504 -3.066 -0.002 0.001 0.079
N1 C1 #13 N2 65 64 62 0 126.351 4.648 0.003 0.011 0.300
N2 C1 #13 N1 62 64 65 0 126.351 4.648 0.011 0.040 0.300
C2 C1 #13 N2 64 64 62 0 123.144 -3.416 -0.002 0.004 0.300
N2 C1 #13 C2 62 64 64 0 123.144 -3.416 0.011 -0.029 0.300
H1 C2 #14 C1 5 64 64 0 127.782 0.377 -0.001 0.000 0.085
C1 C2 #14 H1 64 64 5 0 127.782 0.377 -0.002 -0.001 0.369
H1 C2 #14 C3 5 64 63 0 127.498 1.328 -0.001 0.000 0.086
C3 C2 #14 H1 63 64 5 0 127.498 1.328 -0.006 -0.007 0.345
C1 C2 #14 C3 64 64 63 0 104.720 -3.519 -0.002 0.000 0.030
C3 C2 #14 C1 63 64 64 0 104.720 -3.519 -0.006 0.011 0.206
O1 C3 #15 C2 59 63 64 0 109.067 -1.041 -0.002 0.005 0.852
C2 C3 #15 O1 64 63 59 0 109.067 -1.041 -0.006 0.005 0.332
O1 C3 #15 C4 59 63 1 0 116.448 1.195 -0.002 -0.002 0.300
C4 C3 #15 O1 1 63 59 0 116.448 1.195 -0.001 -0.001 0.300
C2 C3 #15 C4 64 63 1 0 134.485 3.107 -0.006 -0.014 0.300
C4 C3 #15 C2 1 63 64 0 134.485 3.107 -0.001 -0.003 0.300
H2 C4 #16 H3 5 1 5 0 108.372 -0.464 0.001 0.000 0.115
H3 C4 #16 H2 5 1 5 0 108.372 -0.464 0.001 0.000 0.115
H2 C4 #16 H4 5 1 5 0 108.066 -0.770 0.001 0.000 0.115
H4 C4 #16 H2 5 1 5 0 108.066 -0.770 0.001 0.000 0.115
H2 C4 #16 C3 5 1 63 0 110.575 0.108 0.001 0.000 0.100
C3 C4 #16 H2 63 1 5 0 110.575 0.108 -0.001 0.000 0.300
H3 C4 #16 H4 5 1 5 0 108.066 -0.770 0.001 0.000 0.115
H4 C4 #16 H3 5 1 5 0 108.066 -0.770 0.001 0.000 0.115
H3 C4 #16 C3 5 1 63 0 110.581 0.114 0.001 0.000 0.100
C3 C4 #16 H3 63 1 5 0 110.581 0.114 -0.001 0.000 0.300
H4 C4 #16 C3 5 1 63 0 111.080 0.613 0.001 0.000 0.100
C3 C4 #16 H4 63 1 5 0 111.080 0.613 -0.001 -0.001 0.300
C1 N2 #17 S1 64 62 18 0 121.517 11.151 0.011 0.096 0.300
S1 N2 #17 C1 18 62 64 0 121.517 11.151 0.023 0.322 0.500
C6 C5 #18 C10 37 37 37 0 120.735 0.758 0.019 -0.015 -0.411
C10 C5 #18 C6 37 37 37 0 120.735 0.758 0.021 -0.017 -0.411
C6 C5 #18 S1 37 37 18 0 120.269 6.278 0.019 0.091 0.300
S1 C5 #18 C6 18 37 37 0 120.269 6.278 0.047 0.370 0.500
C10 C5 #18 S1 37 37 18 0 118.967 4.976 0.021 0.080 0.300
S1 C5 #18 C10 18 37 37 0 118.967 4.976 0.047 0.293 0.500
H5 C6 #19 C5 5 37 37 0 119.877 -0.694 0.003 -0.001 0.279
C5 C6 #19 H5 37 37 5 0 119.877 -0.694 0.019 -0.008 0.250
H5 C6 #19 C7 5 37 37 0 120.730 0.159 0.003 0.000 0.279
C7 C6 #19 H5 37 37 5 0 120.730 0.159 0.023 0.002 0.250
C5 C6 #19 C7 37 37 37 0 119.374 -0.603 0.019 0.012 -0.411
C7 C6 #19 C5 37 37 37 0 119.374 -0.603 0.023 0.014 -0.411
H6 C7 #20 C6 5 37 37 0 118.608 -1.963 0.001 -0.002 0.279
C6 C7 #20 H6 37 37 5 0 118.608 -1.963 0.023 -0.029 0.250
H6 C7 #20 C8 5 37 37 0 120.709 0.138 0.001 0.000 0.279
C8 C7 #20 H6 37 37 5 0 120.709 0.138 0.026 0.002 0.250
C6 C7 #20 C8 37 37 37 0 120.681 0.704 0.023 -0.017 -0.411
C8 C7 #20 C6 37 37 37 0 120.681 0.704 0.026 -0.019 -0.411
C7 C8 #21 C9 37 37 37 0 118.986 -0.991 0.026 0.026 -0.411
C9 C8 #21 C7 37 37 37 0 118.986 -0.991 0.026 0.026 -0.411
C7 C8 #21 N3 37 37 40 0 120.172 -1.461 0.026 -0.040 0.429
N3 C8 #21 C7 40 37 37 0 120.172 -1.461 0.007 -0.024 0.901
C9 C8 #21 N3 37 37 40 0 120.110 -1.523 0.026 -0.042 0.429
N3 C8 #21 C9 40 37 37 0 120.110 -1.523 0.007 -0.025 0.901
H7 C9 #22 C8 5 37 37 0 120.538 -0.033 0.001 0.000 0.279
C8 C9 #22 H7 37 37 5 0 120.538 -0.033 0.026 -0.001 0.250
H7 C9 #22 C10 5 37 37 0 118.849 -1.722 0.001 -0.001 0.279
C10 C9 #22 H7 37 37 5 0 118.849 -1.722 0.023 -0.025 0.250
C8 C9 #22 C10 37 37 37 0 120.610 0.633 0.026 -0.017 -0.411
C10 C9 #22 C8 37 37 37 0 120.610 0.633 0.023 -0.015 -0.411
H8 C10 #23 C5 5 37 37 0 119.893 -0.678 0.002 -0.001 0.279
C5 C10 #23 H8 37 37 5 0 119.893 -0.678 0.021 -0.009 0.250
H8 C10 #23 C9 5 37 37 0 120.704 0.133 0.002 0.000 0.279
C9 C10 #23 H8 37 37 5 0 120.704 0.133 0.023 0.002 0.250
C5 C10 #23 C9 37 37 37 0 119.403 -0.574 0.021 0.013 -0.411
C9 C10 #23 C5 37 37 37 0 119.403 -0.574 0.023 0.014 -0.411
H9 N3 #24 H10 28 40 28 0 112.646 3.486 -0.003 -0.003 0.094
H10 N3 #24 H9 28 40 28 0 112.646 3.486 -0.004 -0.003 0.094
H9 N3 #24 C8 28 40 37 0 112.265 1.977 -0.003 -0.003 0.186
C8 N3 #24 H9 37 40 28 0 112.265 1.977 0.007 0.015 0.423
H10 N3 #24 C8 28 40 37 0 112.433 2.145 -0.004 -0.004 0.186
C8 N3 #24 H10 37 40 28 0 112.433 2.145 0.007 0.017 0.423
N2 S1 #27 C5 62 18 37 0 108.130 -2.535 0.023 -0.044 0.300
C5 S1 #27 N2 37 18 62 0 108.130 -2.535 0.047 -0.090 0.300
N2 S1 #27 O2 62 18 32 0 112.810 -8.616 0.023 -0.149 0.300
O2 S1 #27 N2 32 18 62 0 112.810 -8.616 0.017 -0.113 0.300
N2 S1 #27 O3 62 18 32 0 116.907 -4.519 0.023 -0.078 0.300
O3 S1 #27 N2 32 18 62 0 116.907 -4.519 0.014 -0.048 0.300
C5 S1 #27 O2 37 18 32 0 100.830 -4.450 0.047 -0.157 0.300
O2 S1 #27 C5 32 18 37 0 100.830 -4.450 0.017 -0.058 0.300
C5 S1 #27 O3 37 18 32 0 103.499 -1.781 0.047 -0.063 0.300
O3 S1 #27 C5 32 18 37 0 103.499 -1.781 0.014 -0.019 0.300
O2 S1 #27 O3 32 18 32 0 112.767 -8.157 0.017 -0.144 0.404
O3 S1 #27 O2 32 18 32 0 112.767 -8.157 0.014 -0.116 0.404
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0758
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 N2 #17 65 64 64 62 0.341 0.000 0.040
N1 C1 N2 C2 #14 65 64 62 64 -0.397 0.000 0.040
C2 C1 N2 N1 #12 64 64 62 65 0.382 0.000 0.040
H1 C2 C1 C3 #15 5 64 64 63 -0.111 0.000 0.006
H1 C2 C3 C1 #13 5 64 63 64 0.111 0.000 0.006
C1 C2 C3 H1 #1 64 64 63 5 -0.091 0.000 0.006
O1 C3 C2 C4 #16 59 63 64 1 0.000 0.000 0.050
O1 C3 C4 C2 #14 59 63 1 64 0.000 0.000 0.050
C2 C3 C4 O1 #11 64 63 1 59 0.000 0.000 0.050
C6 C5 C10 S1 #27 37 37 37 18 1.713 0.002 0.035
C6 C5 S1 C10 #23 37 37 18 37 -1.705 0.002 0.035
C10 C5 S1 C6 #19 37 37 18 37 1.683 0.002 0.035
H5 C6 C5 C7 #20 5 37 37 37 1.387 0.001 0.015
H5 C6 C7 C5 #18 5 37 37 37 -1.399 0.001 0.015
C5 C6 C7 H5 #5 37 37 37 5 1.380 0.001 0.015
H6 C7 C6 C8 #21 5 37 37 37 -0.324 0.000 0.015
H6 C7 C8 C6 #19 5 37 37 37 0.331 0.000 0.015
C6 C7 C8 H6 #6 37 37 37 5 -0.331 0.000 0.015
C7 C8 C9 N3 #24 37 37 37 40 8.457 0.072 0.046
C7 C8 N3 C9 #22 37 37 40 37 -8.557 0.074 0.046
C9 C8 N3 C7 #20 37 37 40 37 8.552 0.074 0.046
H7 C9 C8 C10 #23 5 37 37 37 -0.538 0.000 0.015
H7 C9 C10 C8 #21 5 37 37 37 0.529 0.000 0.015
C8 C9 C10 H7 #7 37 37 37 5 -0.538 0.000 0.015
H8 C10 C5 C9 #22 5 37 37 37 -0.180 0.000 0.015
H8 C10 C9 C5 #18 5 37 37 37 0.181 0.000 0.015
C5 C10 C9 H8 #8 37 37 37 5 -0.179 0.000 0.015
H9 N3 H10 C8 #21 28 40 28 37 46.706 0.191 0.004
H9 N3 C8 H10 #10 28 40 37 28 -46.539 0.190 0.004
H10 N3 C8 H9 #9 28 40 37 28 46.612 0.191 0.004
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.8008
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
H1 C2 #14 C1 #13 N1 5 64 64 65 0 -179.997 0.000 0.000 7.000 0.000
H1 C2 #14 C1 #13 N2 5 64 64 62 0 -0.404 0.000 0.000 7.000 0.000
H1 C2 #14 C3 #15 O1 5 64 63 59 0 -179.978 0.000 0.000 7.000 0.000
H1 C2 #14 C3 #15 C4 5 64 63 1 0 0.001 0.000 0.000 7.000 0.000
H2 C4 #16 C3 #15 O1 5 1 63 59 0 -60.002 0.000 0.000 0.000 0.000
H2 C4 #16 C3 #15 C2 5 1 63 64 0 120.020 0.000 0.000 0.000 0.000
H3 C4 #16 C3 #15 O1 5 1 63 59 0 60.036 0.000 0.000 0.000 0.000
H3 C4 #16 C3 #15 C2 5 1 63 64 0 -119.942 0.000 0.000 0.000 0.000
H4 C4 #16 C3 #15 O1 5 1 63 59 0 -179.981 0.000 0.000 0.000 0.000
H4 C4 #16 C3 #15 C2 5 1 63 64 0 0.041 0.000 0.000 0.000 0.000
H5 C6 #19 C5 #18 C10 5 37 37 37 0 -178.506 0.005 0.000 7.000 0.000
H5 C6 #19 C5 #18 S1 5 37 37 18 0 3.477 0.026 0.000 7.000 0.000
H5 C6 #19 C7 #20 H6 5 37 37 5 0 0.905 0.002 0.000 7.000 0.000
H5 C6 #19 C7 #20 C8 5 37 37 37 0 -178.718 0.004 0.000 7.000 0.000
H6 C7 #20 C6 #19 C5 5 37 37 37 0 -177.489 0.013 0.000 7.000 0.000
H6 C7 #20 C8 #21 C9 5 37 37 37 0 175.013 0.053 0.000 7.000 0.000
H6 C7 #20 C8 #21 N3 5 37 37 40 0 4.807 0.049 0.000 7.000 0.000
H7 C9 #22 C8 #21 C7 5 37 37 37 0 -175.489 0.043 0.000 7.000 0.000
H7 C9 #22 C8 #21 N3 5 37 37 40 0 -5.277 0.059 0.000 7.000 0.000
H7 C9 #22 C10 #23 H8 5 37 37 5 0 -1.603 0.005 0.000 7.000 0.000
H7 C9 #22 C10 #23 C5 5 37 37 37 0 178.189 0.007 0.000 7.000 0.000
H8 C10 #23 C5 #18 C6 5 37 37 37 0 179.664 0.000 0.000 7.000 0.000
H8 C10 #23 C5 #18 S1 5 37 37 18 0 -2.295 0.011 0.000 7.000 0.000
H8 C10 #23 C9 #22 C8 5 37 37 37 0 177.783 0.010 0.000 7.000 0.000
H9 N3 #24 C8 #21 C7 28 40 37 37 0 -30.158 2.993 0.715 2.628 3.355
H9 N3 #24 C8 #21 C9 28 40 37 37 0 159.746 1.195 0.715 2.628 3.355
H10 N3 #24 C8 #21 C7 28 40 37 37 0 -158.413 1.343 0.715 2.628 3.355
H10 N3 #24 C8 #21 C9 28 40 37 37 0 31.492 2.926 0.715 2.628 3.355
O1 N1 #12 C1 #13 C2 59 65 64 64 0 -0.096 0.000 0.000 7.000 0.000
O1 N1 #12 C1 #13 N2 59 65 64 62 0 -179.672 0.000 0.000 7.000 0.000
O1 C3 #15 C2 #14 C1 59 63 64 64 0 -0.093 0.000 0.000 7.000 0.000
N1 O1 #11 C3 #15 C2 65 59 63 64 0 0.039 0.000 0.000 7.000 0.000
N1 O1 #11 C3 #15 C4 65 59 63 1 0 -179.945 0.000 0.000 7.000 0.000
N1 C1 #13 C2 #14 C3 65 64 64 63 0 0.118 0.000 0.000 7.000 0.000
N1 C1 #13 N2 #17 S1 65 64 62 18 0 -1.994 0.004 0.000 3.600 0.000
C1 N1 #12 O1 #11 C3 64 65 59 63 0 0.036 0.000 0.000 7.000 0.000
C1 C2 #14 C3 #15 C4 64 64 63 1 0 179.887 0.000 0.000 7.000 0.000
C1 N2 #17 S1 #27 C5 64 62 18 37 0 63.541 0.004 0.000 0.000 0.500
C1 N2 #17 S1 #27 O2 64 62 18 32 0 174.161 0.012 0.000 0.000 0.500
C1 N2 #17 S1 #27 O3 64 62 18 32 0 -52.665 0.018 0.000 0.000 0.500
C2 C1 #13 N2 #17 S1 64 64 62 18 0 178.479 0.003 0.000 3.600 0.000
C3 C2 #14 C1 #13 N2 63 64 64 62 0 179.711 0.000 0.000 7.000 0.000
N2 S1 #27 C5 #18 C6 62 18 37 37 0 -103.673 -1.381 0.000 -1.200 -0.300
N2 S1 #27 C5 #18 C10 62 18 37 37 0 78.276 -1.214 0.000 -1.200 -0.300
C5 C6 #19 C7 #20 C8 37 37 37 37 0 2.888 0.018 0.000 7.000 0.000
C5 C10 #23 C9 #22 C8 37 37 37 37 0 -2.425 0.013 0.000 7.000 0.000
C6 C5 #18 C10 #23 C9 37 37 37 37 0 -0.130 0.000 0.000 7.000 0.000
C6 C5 #18 S1 #27 O2 37 37 18 32 0 137.775 -0.945 -0.173 -0.965 -0.610
C6 C5 #18 S1 #27 O3 37 37 18 32 0 20.959 -0.735 -0.173 -0.965 -0.610
C6 C7 #20 C8 #21 C9 37 37 37 37 0 -5.372 0.061 0.000 7.000 0.000
C6 C7 #20 C8 #21 N3 37 37 37 40 0 -175.578 0.042 0.000 7.000 0.000
C7 C6 #19 C5 #18 C10 37 37 37 37 0 -0.098 0.000 0.000 7.000 0.000
C7 C6 #19 C5 #18 S1 37 37 37 18 0 -178.115 0.008 0.000 7.000 0.000
C7 C8 #21 C9 #22 C10 37 37 37 37 0 5.135 0.056 0.000 7.000 0.000
C9 C10 #23 C5 #18 S1 37 37 37 18 0 177.912 0.009 0.000 7.000 0.000
C10 C5 #18 S1 #27 O2 37 37 18 32 0 -40.276 -0.704 -0.173 -0.965 -0.610
C10 C5 #18 S1 #27 O3 37 37 18 32 0 -157.092 -0.347 -0.173 -0.965 -0.610
C10 C9 #22 C8 #21 N3 37 37 37 40 0 175.348 0.046 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.7126
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
29.315 19.751 45.450 -25.699 6.393 3.171
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H4 #4 H1 #1 2.864 -0.020 0.034 -0.055 0.000 2.970 0.022
H6 #6 H5 #5 2.472 0.058 0.201 -0.142 2.222 2.970 0.022
H8 #8 H7 #7 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H9 #9 H6 #6 2.416 0.017 0.126 -0.108 8.080 2.792 0.021
H10 #10 H7 #7 2.422 0.015 0.122 -0.107 8.060 2.792 0.021
O1 #11 H1 #1 3.269 -0.036 0.038 -0.074 -0.215 3.280 0.036
O1 #11 H2 #2 2.707 0.119 0.370 -0.252 0.000 3.280 0.036
O1 #11 H3 #3 2.707 0.118 0.370 -0.252 0.000 3.280 0.036
O1 #11 H4 #4 3.331 -0.036 0.030 -0.065 0.000 3.280 0.036
N1 #12 H1 #1 3.304 -0.021 0.077 -0.097 -4.563 3.563 0.030
N1 #12 H5 #5 2.923 0.110 0.325 -0.215 -6.864 3.563 0.030
C1 #13 H5 #5 3.722 -0.024 0.031 -0.056 -0.227 3.793 0.025
C2 #14 H2 #2 3.307 0.014 0.134 -0.120 0.000 3.793 0.025
C2 #14 H3 #3 3.306 0.014 0.134 -0.120 0.000 3.793 0.025
C2 #14 H4 #4 2.824 0.420 0.752 -0.331 0.000 3.793 0.025
C4 #16 H1 #1 3.064 0.042 0.202 -0.160 2.160 3.599 0.028
C4 #16 N1 #12 3.600 -0.042 0.200 -0.241 -5.032 3.914 0.070
C4 #16 C1 #13 3.670 -0.018 0.245 -0.263 -0.207 4.075 0.067
N2 #17 H1 #1 2.845 0.363 0.681 -0.318 -3.021 3.763 0.026
N2 #17 H5 #5 3.793 -0.026 0.023 -0.049 -3.034 3.763 0.026
N2 #17 H8 #8 3.372 -0.004 0.102 -0.106 -3.407 3.763 0.026
N2 #17 O1 #11 3.518 -0.022 0.224 -0.247 0.312 3.889 0.064
N2 #17 C3 #15 3.532 0.124 0.538 -0.414 0.651 4.174 0.070
C5 #18 H6 #6 3.384 -0.002 0.101 -0.103 -0.098 3.793 0.025
C5 #18 H7 #7 3.388 -0.002 0.100 -0.103 -0.098 3.793 0.025
C5 #18 N1 #12 3.257 0.377 0.940 -0.563 0.370 4.055 0.068
C5 #18 C1 #13 3.291 0.552 1.204 -0.653 0.012 4.193 0.068
C5 #18 C2 #14 4.595 -0.054 0.021 -0.074 0.097 4.193 0.068
C6 #19 H7 #7 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
C6 #19 H8 #8 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025
C6 #19 O1 #11 4.391 -0.044 0.014 -0.057 0.214 3.916 0.061
C6 #19 N1 #12 3.252 0.387 0.956 -0.569 6.180 4.055 0.068
C6 #19 C1 #13 3.811 -0.029 0.224 -0.253 0.222 4.193 0.068
C6 #19 N2 #17 3.700 0.005 0.312 -0.306 2.332 4.174 0.070
C7 #20 H7 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
C7 #20 H8 #8 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
C7 #20 H9 #9 2.569 0.449 0.836 -0.387 -5.707 3.403 0.031
C7 #20 H10 #10 3.268 -0.029 0.052 -0.082 -4.503 3.403 0.031
C7 #20 N1 #12 4.291 -0.061 0.033 -0.094 4.701 4.055 0.068
C8 #21 H5 #5 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
C8 #21 H8 #8 3.416 -0.007 0.091 -0.097 1.078 3.793 0.025
C8 #21 C5 #18 2.796 3.950 5.799 -1.849 -0.079 4.193 0.068
C9 #22 H5 #5 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
C9 #22 H6 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
C9 #22 H9 #9 3.270 -0.029 0.052 -0.081 -4.501 3.403 0.031
C9 #22 H10 #10 2.575 0.433 0.814 -0.381 -5.692 3.403 0.031
C9 #22 N2 #17 4.734 -0.048 0.013 -0.061 2.437 4.174 0.070
C9 #22 C6 #19 2.793 3.979 5.836 -1.858 1.971 4.193 0.068
C10 #23 H5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
C10 #23 H6 #6 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
C10 #23 N1 #12 4.295 -0.061 0.032 -0.093 4.697 4.055 0.068
C10 #23 C1 #13 4.108 -0.067 0.088 -0.155 0.206 4.193 0.068
C10 #23 N2 #17 3.459 0.210 0.684 -0.474 2.493 4.174 0.070
C10 #23 C7 #20 2.792 4.002 5.866 -1.865 1.972 4.193 0.068
N3 #24 H6 #6 2.677 0.453 0.832 -0.379 -12.331 3.563 0.030
N3 #24 H7 #7 2.673 0.462 0.844 -0.382 -12.348 3.563 0.030
N3 #24 C5 #18 4.197 -0.065 0.044 -0.108 0.633 4.055 0.068
N3 #24 C6 #19 3.712 -0.036 0.206 -0.242 8.938 4.055 0.068
N3 #24 C10 #23 3.711 -0.036 0.206 -0.242 8.940 4.055 0.068
O2 #25 H8 #8 2.630 0.303 0.646 -0.343 -12.082 3.368 0.034
O2 #25 C1 #13 3.829 -0.062 0.097 -0.159 0.718 3.955 0.064
O2 #25 C6 #19 3.729 -0.054 0.135 -0.189 6.426 3.955 0.064
O2 #25 C9 #22 4.260 -0.054 0.025 -0.079 7.511 3.955 0.064
O2 #25 C10 #23 2.923 1.209 2.118 -0.910 8.166 3.955 0.064
O3 #26 H5 #5 2.525 0.539 0.985 -0.445 -12.574 3.368 0.034
O3 #26 N1 #12 3.144 0.183 0.650 -0.467 27.685 3.767 0.072
O3 #26 C1 #13 3.173 0.364 0.901 -0.537 0.864 3.955 0.064
O3 #26 C2 #14 4.523 -0.042 0.011 -0.053 7.079 3.955 0.064
O3 #26 C6 #19 2.909 1.288 2.228 -0.940 8.208 3.955 0.064
O3 #26 C7 #20 4.286 -0.053 0.023 -0.076 7.468 3.955 0.064
O3 #26 C10 #23 3.841 -0.062 0.093 -0.156 6.241 3.955 0.064
S1 #27 H5 #5 2.919 0.313 0.769 -0.456 10.682 3.643 0.054
S1 #27 H8 #8 2.890 0.371 0.857 -0.487 10.788 3.643 0.054
S1 #27 O1 #11 4.364 -0.082 0.020 -0.102 -1.220 3.784 0.130
S1 #27 N1 #12 3.015 1.673 3.256 -1.582 -28.271 3.945 0.138
S1 #27 C2 #14 3.920 -0.122 0.236 -0.358 -7.990 4.100 0.133
S1 #27 C3 #15 4.775 -0.080 0.018 -0.098 -2.337 4.100 0.133
S1 #27 C7 #20 4.090 -0.133 0.138 -0.271 -7.661 4.100 0.133
S1 #27 C8 #21 4.611 -0.095 0.029 -0.123 6.049 4.100 0.133
S1 #27 C9 #22 4.080 -0.133 0.142 -0.276 -7.681 4.100 0.133
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-1-,N-11-.N-4-,N-8--BIS(MU-2--METHYLPHOSPHINO)-1,4,8,11-TE 981051407
New Structure Name/Conformational Index: COLZUY
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 4
PI PAIR ON SP2-N 7
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 10
PI PAIR ON SP2-N 15
SUBRING 3 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P C1 #2 CR C2 #3 CR N1 #4 NR
C3 #5 CR C4 #6 CR N2 #7 NR C5 #8 CR
C6 #9 CR N2B #10 NR C4B #11 CR P1B #12 P
C5B #13 CR C3B #14 CR N1B #15 NR C6B #16 CR
C1B #17 CR C2B #18 CR H1 #19 HC H2 #20 HC
H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC
H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC
H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC
H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC
H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC
H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 C1 #2 1 C2 #3 1 N1 #4 8
C3 #5 1 C4 #6 1 N2 #7 8 C5 #8 1
C6 #9 1 N2B #10 8 C4B #11 1 P1B #12 26
C5B #13 1 C3B #14 1 N1B #15 8 C6B #16 1
C1B #17 1 C2B #18 1 H1 #19 5 H2 #20 5
H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5
H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5
H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5
H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5
H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5
H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000
C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 C5 #8 0.000
C6 #9 0.000 N2B #10 0.000 C4B #11 0.000 P1B #12 0.000
C5B #13 0.000 C3B #14 0.000 N1B #15 0.000 C6B #16 0.000
C1B #17 0.000 C2B #18 0.000 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.055 C1 #2 0.000 C2 #3 0.270 N1 #4 -0.651
C3 #5 0.270 C4 #6 0.270 N2 #7 -0.651 C5 #8 0.270
C6 #9 0.167 N2B #10 -0.651 C4B #11 0.270 P1B #12 0.055
C5B #13 0.270 C3B #14 0.270 N1B #15 -0.651 C6B #16 0.167
C1B #17 0.000 C2B #18 0.270 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 43.67996
Bond Stretching 3.44988
Angle Bending 31.74874
Out-of-Plane Bending 0.00000
Stretch-Bend 0.42530
Bond Torsion
Rotatable Bonds 0.17841
Ring Bonds -17.03331
Total Torsion -16.85490
Nonbonded
vdW Repulsion 96.70767
vdW Attraction -62.78905
Net vdW 33.91862
Electrostatic -9.00769
RMS gradient = 2.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 N1 #4 26 8 0 1.678 1.699 -0.021 0.134 4.027
P1 #1 N2 #7 26 8 0 1.693 1.699 -0.006 0.010 4.027
P1 #1 C6 #9 26 1 0 1.830 1.830 0.000 0.000 2.790
C1 #2 C2 #3 1 1 0 1.534 1.508 0.026 0.202 4.258
C1 #2 C5 #8 1 1 0 1.533 1.508 0.025 0.185 4.258
C1 #2 H1 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C1 #2 H2 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #3 N1 #4 1 8 0 1.455 1.451 0.004 0.005 5.084
C2 #3 H3 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #3 H4 #22 1 5 0 1.097 1.093 0.004 0.006 4.766
N1 #4 C3 #5 8 1 0 1.461 1.451 0.010 0.033 5.084
C3 #5 C4 #6 1 1 0 1.560 1.508 0.052 0.744 4.258
C3 #5 H5 #23 1 5 0 1.099 1.093 0.006 0.012 4.766
C3 #5 H6 #24 1 5 0 1.098 1.093 0.005 0.007 4.766
C4 #6 N2B #10 1 8 0 1.478 1.451 0.027 0.247 5.084
C4 #6 H7 #25 1 5 0 1.099 1.093 0.006 0.011 4.766
C4 #6 H8 #26 1 5 0 1.099 1.093 0.006 0.014 4.766
N2 #7 C5 #8 8 1 0 1.467 1.451 0.016 0.087 5.084
N2 #7 C4B #11 8 1 0 1.478 1.451 0.027 0.245 5.084
C5 #8 H9 #27 1 5 0 1.098 1.093 0.005 0.009 4.766
C5 #8 H10 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
C6 #9 H11 #29 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #9 H12 #30 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #9 H13 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
N2B #10 P1B #12 8 26 0 1.693 1.699 -0.006 0.010 4.027
N2B #10 C5B #13 8 1 0 1.467 1.451 0.016 0.086 5.084
C4B #11 C3B #14 1 1 0 1.560 1.508 0.052 0.747 4.258
C4B #11 H14 #32 1 5 0 1.099 1.093 0.006 0.011 4.766
C4B #11 H15 #33 1 5 0 1.099 1.093 0.006 0.014 4.766
P1B #12 N1B #15 26 8 0 1.678 1.699 -0.021 0.134 4.027
P1B #12 C6B #16 26 1 0 1.830 1.830 0.000 0.000 2.790
C5B #13 C1B #17 1 1 0 1.533 1.508 0.025 0.186 4.258
C5B #13 H16 #34 1 5 0 1.098 1.093 0.005 0.009 4.766
C5B #13 H17 #35 1 5 0 1.098 1.093 0.005 0.008 4.766
C3B #14 N1B #15 1 8 0 1.461 1.451 0.010 0.033 5.084
C3B #14 H18 #36 1 5 0 1.099 1.093 0.006 0.012 4.766
C3B #14 H19 #37 1 5 0 1.098 1.093 0.005 0.007 4.766
N1B #15 C2B #18 8 1 0 1.455 1.451 0.004 0.005 5.084
C6B #16 H20 #38 1 5 0 1.093 1.093 0.000 0.000 4.766
C6B #16 H21 #39 1 5 0 1.095 1.093 0.002 0.001 4.766
C6B #16 H22 #40 1 5 0 1.095 1.093 0.002 0.001 4.766
C1B #17 C2B #18 1 1 0 1.534 1.508 0.026 0.202 4.258
C1B #17 H23 #41 1 5 0 1.097 1.093 0.004 0.005 4.766
C1B #17 H24 #42 1 5 0 1.093 1.093 0.000 0.000 4.766
C2B #18 H25 #43 1 5 0 1.096 1.093 0.003 0.004 4.766
C2B #18 H26 #44 1 5 0 1.097 1.093 0.004 0.006 4.766
TOTAL BOND STRAIN ENERGY = 3.4499
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 P1 #1 N2 8 26 8 0 102.816 105.662 -2.846 0.215 1.189
N1 P1 #1 C6 8 26 1 0 102.165 96.331 5.834 0.904 1.263
N2 P1 #1 C6 8 26 1 0 101.984 96.331 5.653 0.850 1.263
C2 C1 #2 C5 1 1 1 0 113.512 109.608 3.904 0.277 0.851
C2 C1 #2 H1 1 1 5 0 108.671 110.549 -1.878 0.050 0.636
C2 C1 #2 H2 1 1 5 0 109.852 110.549 -0.697 0.007 0.636
C5 C1 #2 H1 1 1 5 0 108.762 110.549 -1.787 0.045 0.636
C5 C1 #2 H2 1 1 5 0 109.951 110.549 -0.598 0.005 0.636
H1 C1 #2 H2 5 1 5 0 105.787 108.836 -3.049 0.107 0.516
C1 C2 #3 N1 1 1 8 0 112.142 108.290 3.852 0.246 0.777
C1 C2 #3 H3 1 1 5 0 107.265 110.549 -3.284 0.154 0.636
C1 C2 #3 H4 1 1 5 0 109.856 110.549 -0.693 0.007 0.636
N1 C2 #3 H3 8 1 5 0 111.547 110.297 1.250 0.022 0.653
N1 C2 #3 H4 8 1 5 0 110.342 110.297 0.045 0.000 0.653
H3 C2 #3 H4 5 1 5 0 105.433 108.836 -3.403 0.134 0.516
P1 N1 #4 C2 26 8 1 0 120.531 112.630 7.901 1.197 0.926
P1 N1 #4 C3 26 8 1 0 120.926 112.630 8.296 1.316 0.926
C2 N1 #4 C3 1 8 1 0 116.399 107.018 9.381 1.965 1.090
N1 C3 #5 C4 8 1 1 0 116.377 108.290 8.087 1.051 0.777
N1 C3 #5 H5 8 1 5 0 108.479 110.297 -1.818 0.048 0.653
N1 C3 #5 H6 8 1 5 0 111.503 110.297 1.206 0.021 0.653
C4 C3 #5 H5 1 1 5 0 107.904 110.549 -2.645 0.099 0.636
C4 C3 #5 H6 1 1 5 0 107.594 110.549 -2.955 0.124 0.636
H5 C3 #5 H6 5 1 5 0 104.252 108.836 -4.584 0.245 0.516
C3 C4 #6 N2B 1 1 8 0 120.714 108.290 12.424 2.401 0.777
C3 C4 #6 H7 1 1 5 0 108.853 110.549 -1.696 0.041 0.636
C3 C4 #6 H8 1 1 5 0 106.519 110.549 -4.030 0.233 0.636
N2B C4 #6 H7 8 1 5 0 109.010 110.297 -1.287 0.024 0.653
N2B C4 #6 H8 8 1 5 0 107.087 110.297 -3.210 0.151 0.653
H7 C4 #6 H8 5 1 5 0 103.239 108.836 -5.597 0.368 0.516
P1 N2 #7 C5 26 8 1 0 117.739 112.630 5.109 0.511 0.926
P1 N2 #7 C4B 26 8 1 0 116.999 112.630 4.369 0.376 0.926
C5 N2 #7 C4B 1 8 1 0 114.128 107.018 7.110 1.148 1.090
C1 C5 #8 N2 1 1 8 0 115.853 108.290 7.563 0.923 0.777
C1 C5 #8 H9 1 1 5 0 108.126 110.549 -2.423 0.083 0.636
C1 C5 #8 H10 1 1 5 0 108.917 110.549 -1.632 0.038 0.636
N2 C5 #8 H9 8 1 5 0 108.419 110.297 -1.878 0.051 0.653
N2 C5 #8 H10 8 1 5 0 110.680 110.297 0.383 0.002 0.653
H9 C5 #8 H10 5 1 5 0 104.171 108.836 -4.665 0.254 0.516
P1 C6 #9 H11 26 1 5 0 114.155 111.172 2.983 0.089 0.466
P1 C6 #9 H12 26 1 5 0 109.988 111.172 -1.184 0.014 0.466
P1 C6 #9 H13 26 1 5 0 110.006 111.172 -1.166 0.014 0.466
H11 C6 #9 H12 5 1 5 0 107.536 108.836 -1.300 0.019 0.516
H11 C6 #9 H13 5 1 5 0 107.539 108.836 -1.297 0.019 0.516
H12 C6 #9 H13 5 1 5 0 107.359 108.836 -1.477 0.025 0.516
C4 N2B #10 P1B 1 8 26 0 117.000 112.630 4.370 0.376 0.926
C4 N2B #10 C5B 1 8 1 0 114.126 107.018 7.108 1.147 1.090
P1B N2B #10 C5B 26 8 1 0 117.740 112.630 5.110 0.511 0.926
N2 C4B #11 C3B 8 1 1 0 120.717 108.290 12.427 2.402 0.777
N2 C4B #11 H14 8 1 5 0 109.016 110.297 -1.281 0.024 0.653
N2 C4B #11 H15 8 1 5 0 107.085 110.297 -3.212 0.151 0.653
C3B C4B #11 H14 1 1 5 0 108.847 110.549 -1.702 0.041 0.636
C3B C4B #11 H15 1 1 5 0 106.513 110.549 -4.036 0.234 0.636
H14 C4B #11 H15 5 1 5 0 103.246 108.836 -5.590 0.367 0.516
N2B P1B #12 N1B 8 26 8 0 102.816 105.662 -2.846 0.215 1.189
N2B P1B #12 C6B 8 26 1 0 101.985 96.331 5.654 0.850 1.263
N1B P1B #12 C6B 8 26 1 0 102.165 96.331 5.834 0.904 1.263
N2B C5B #13 C1B 8 1 1 0 115.852 108.290 7.562 0.923 0.777
N2B C5B #13 H16 8 1 5 0 108.425 110.297 -1.872 0.051 0.653
N2B C5B #13 H17 8 1 5 0 110.686 110.297 0.389 0.002 0.653
C1B C5B #13 H16 1 1 5 0 108.121 110.549 -2.428 0.084 0.636
C1B C5B #13 H17 1 1 5 0 108.910 110.549 -1.639 0.038 0.636
H16 C5B #13 H17 5 1 5 0 104.171 108.836 -4.665 0.254 0.516
C4B C3B #14 N1B 1 1 8 0 116.374 108.290 8.084 1.050 0.777
C4B C3B #14 H18 1 1 5 0 107.909 110.549 -2.640 0.099 0.636
C4B C3B #14 H19 1 1 5 0 107.593 110.549 -2.956 0.124 0.636
N1B C3B #14 H18 8 1 5 0 108.475 110.297 -1.822 0.048 0.653
N1B C3B #14 H19 8 1 5 0 111.503 110.297 1.206 0.021 0.653
H18 C3B #14 H19 5 1 5 0 104.255 108.836 -4.581 0.245 0.516
P1B N1B #15 C3B 26 8 1 0 120.926 112.630 8.296 1.316 0.926
P1B N1B #15 C2B 26 8 1 0 120.528 112.630 7.898 1.196 0.926
C3B N1B #15 C2B 1 8 1 0 116.401 107.018 9.383 1.966 1.090
P1B C6B #16 H20 26 1 5 0 114.161 111.172 2.989 0.089 0.466
P1B C6B #16 H21 26 1 5 0 110.007 111.172 -1.165 0.014 0.466
P1B C6B #16 H22 26 1 5 0 109.993 111.172 -1.179 0.014 0.466
H20 C6B #16 H21 5 1 5 0 107.538 108.836 -1.298 0.019 0.516
H20 C6B #16 H22 5 1 5 0 107.526 108.836 -1.310 0.020 0.516
H21 C6B #16 H22 5 1 5 0 107.358 108.836 -1.478 0.025 0.516
C5B C1B #17 C2B 1 1 1 0 113.507 109.608 3.899 0.276 0.851
C5B C1B #17 H23 1 1 5 0 108.760 110.549 -1.789 0.045 0.636
C5B C1B #17 H24 1 1 5 0 109.946 110.549 -0.603 0.005 0.636
C2B C1B #17 H23 1 1 5 0 108.675 110.549 -1.874 0.050 0.636
C2B C1B #17 H24 1 1 5 0 109.854 110.549 -0.695 0.007 0.636
H23 C1B #17 H24 5 1 5 0 105.794 108.836 -3.042 0.107 0.516
N1B C2B #18 C1B 8 1 1 0 112.146 108.290 3.856 0.246 0.777
N1B C2B #18 H25 8 1 5 0 111.547 110.297 1.250 0.022 0.653
N1B C2B #18 H26 8 1 5 0 110.350 110.297 0.053 0.000 0.653
C1B C2B #18 H25 1 1 5 0 107.260 110.549 -3.289 0.154 0.636
C1B C2B #18 H26 1 1 5 0 109.851 110.549 -0.698 0.007 0.636
H25 C2B #18 H26 5 1 5 0 105.430 108.836 -3.406 0.134 0.516
TOTAL ANGLE STRAIN ENERGY = 31.7487
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 P1 #1 N2 8 26 8 0 102.816 -2.846 -0.021 0.045 0.300
N2 P1 #1 N1 8 26 8 0 102.816 -2.846 -0.006 0.012 0.300
N1 P1 #1 C6 8 26 1 0 102.165 5.834 -0.021 -0.093 0.300
C6 P1 #1 N1 1 26 8 0 102.165 5.834 0.000 -0.002 0.300
N2 P1 #1 C6 8 26 1 0 101.984 5.653 -0.006 -0.025 0.300
C6 P1 #1 N2 1 26 8 0 101.984 5.653 0.000 -0.002 0.300
C2 C1 #2 C5 1 1 1 0 113.512 3.904 0.026 0.053 0.206
C5 C1 #2 C2 1 1 1 0 113.512 3.904 0.025 0.051 0.206
C2 C1 #2 H1 1 1 5 0 108.671 -1.878 0.026 -0.028 0.227
H1 C1 #2 C2 5 1 1 0 108.671 -1.878 0.004 -0.001 0.070
C2 C1 #2 H2 1 1 5 0 109.852 -0.697 0.026 -0.010 0.227
H2 C1 #2 C2 5 1 1 0 109.852 -0.697 0.000 0.000 0.070
C5 C1 #2 H1 1 1 5 0 108.762 -1.787 0.025 -0.026 0.227
H1 C1 #2 C5 5 1 1 0 108.762 -1.787 0.004 -0.001 0.070
C5 C1 #2 H2 1 1 5 0 109.951 -0.598 0.025 -0.009 0.227
H2 C1 #2 C5 5 1 1 0 109.951 -0.598 0.000 0.000 0.070
H1 C1 #2 H2 5 1 5 0 105.787 -3.049 0.004 -0.004 0.115
H2 C1 #2 H1 5 1 5 0 105.787 -3.049 0.000 0.000 0.115
C1 C2 #3 N1 1 1 8 0 112.142 3.852 0.026 0.035 0.136
N1 C2 #3 C1 8 1 1 0 112.142 3.852 0.004 0.010 0.282
C1 C2 #3 H3 1 1 5 0 107.265 -3.284 0.026 -0.049 0.227
H3 C2 #3 C1 5 1 1 0 107.265 -3.284 0.003 -0.002 0.070
C1 C2 #3 H4 1 1 5 0 109.856 -0.693 0.026 -0.010 0.227
H4 C2 #3 C1 5 1 1 0 109.856 -0.693 0.004 -0.001 0.070
N1 C2 #3 H3 8 1 5 0 111.547 1.250 0.004 0.004 0.358
H3 C2 #3 N1 5 1 8 0 111.547 1.250 0.003 0.000 0.027
N1 C2 #3 H4 8 1 5 0 110.342 0.045 0.004 0.000 0.358
H4 C2 #3 N1 5 1 8 0 110.342 0.045 0.004 0.000 0.027
H3 C2 #3 H4 5 1 5 0 105.433 -3.403 0.003 -0.003 0.115
H4 C2 #3 H3 5 1 5 0 105.433 -3.403 0.004 -0.004 0.115
P1 N1 #4 C2 26 8 1 0 120.531 7.901 -0.021 -0.209 0.500
C2 N1 #4 P1 1 8 26 0 120.531 7.901 0.004 0.022 0.300
P1 N1 #4 C3 26 8 1 0 120.926 8.296 -0.021 -0.219 0.500
C3 N1 #4 P1 1 8 26 0 120.926 8.296 0.010 0.060 0.300
C2 N1 #4 C3 1 8 1 0 116.399 9.381 0.004 0.027 0.312
C3 N1 #4 C2 1 8 1 0 116.399 9.381 0.010 0.070 0.312
N1 C3 #5 C4 8 1 1 0 116.377 8.087 0.010 0.055 0.282
C4 C3 #5 N1 1 1 8 0 116.377 8.087 0.052 0.143 0.136
N1 C3 #5 H5 8 1 5 0 108.479 -1.818 0.010 -0.016 0.358
H5 C3 #5 N1 5 1 8 0 108.479 -1.818 0.006 -0.001 0.027
N1 C3 #5 H6 8 1 5 0 111.503 1.206 0.010 0.010 0.358
H6 C3 #5 N1 5 1 8 0 111.503 1.206 0.005 0.000 0.027
C4 C3 #5 H5 1 1 5 0 107.904 -2.645 0.052 -0.078 0.227
H5 C3 #5 C4 5 1 1 0 107.904 -2.645 0.006 -0.003 0.070
C4 C3 #5 H6 1 1 5 0 107.594 -2.955 0.052 -0.087 0.227
H6 C3 #5 C4 5 1 1 0 107.594 -2.955 0.005 -0.002 0.070
H5 C3 #5 H6 5 1 5 0 104.252 -4.584 0.006 -0.008 0.115
H6 C3 #5 H5 5 1 5 0 104.252 -4.584 0.005 -0.006 0.115
C3 C4 #6 N2B 1 1 8 0 120.714 12.424 0.052 0.220 0.136
N2B C4 #6 C3 8 1 1 0 120.714 12.424 0.027 0.235 0.282
C3 C4 #6 H7 1 1 5 0 108.853 -1.696 0.052 -0.050 0.227
H7 C4 #6 C3 5 1 1 0 108.853 -1.696 0.006 -0.002 0.070
C3 C4 #6 H8 1 1 5 0 106.519 -4.030 0.052 -0.119 0.227
H8 C4 #6 C3 5 1 1 0 106.519 -4.030 0.006 -0.005 0.070
N2B C4 #6 H7 8 1 5 0 109.010 -1.287 0.027 -0.031 0.358
H7 C4 #6 N2B 5 1 8 0 109.010 -1.287 0.006 -0.001 0.027
N2B C4 #6 H8 8 1 5 0 107.087 -3.210 0.027 -0.077 0.358
H8 C4 #6 N2B 5 1 8 0 107.087 -3.210 0.006 -0.001 0.027
H7 C4 #6 H8 5 1 5 0 103.239 -5.597 0.006 -0.009 0.115
H8 C4 #6 H7 5 1 5 0 103.239 -5.597 0.006 -0.010 0.115
P1 N2 #7 C5 26 8 1 0 117.739 5.109 -0.006 -0.037 0.500
C5 N2 #7 P1 1 8 26 0 117.739 5.109 0.016 0.060 0.300
P1 N2 #7 C4B 26 8 1 0 116.999 4.369 -0.006 -0.032 0.500
C4B N2 #7 P1 1 8 26 0 116.999 4.369 0.027 0.087 0.300
C5 N2 #7 C4B 1 8 1 0 114.128 7.110 0.016 0.087 0.312
C4B N2 #7 C5 1 8 1 0 114.128 7.110 0.027 0.148 0.312
C1 C5 #8 N2 1 1 8 0 115.853 7.563 0.025 0.065 0.136
N2 C5 #8 C1 8 1 1 0 115.853 7.563 0.016 0.084 0.282
C1 C5 #8 H9 1 1 5 0 108.126 -2.423 0.025 -0.035 0.227
H9 C5 #8 C1 5 1 1 0 108.126 -2.423 0.005 -0.002 0.070
C1 C5 #8 H10 1 1 5 0 108.917 -1.632 0.025 -0.023 0.227
H10 C5 #8 C1 5 1 1 0 108.917 -1.632 0.005 -0.001 0.070
N2 C5 #8 H9 8 1 5 0 108.419 -1.878 0.016 -0.026 0.358
H9 C5 #8 N2 5 1 8 0 108.419 -1.878 0.005 -0.001 0.027
N2 C5 #8 H10 8 1 5 0 110.680 0.383 0.016 0.005 0.358
H10 C5 #8 N2 5 1 8 0 110.680 0.383 0.005 0.000 0.027
H9 C5 #8 H10 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115
H10 C5 #8 H9 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115
P1 C6 #9 H11 26 1 5 0 114.155 2.983 0.000 -0.001 0.350
H11 C6 #9 P1 5 1 26 0 114.155 2.983 0.000 0.000 0.050
P1 C6 #9 H12 26 1 5 0 109.988 -1.184 0.000 0.000 0.350
H12 C6 #9 P1 5 1 26 0 109.988 -1.184 0.002 0.000 0.050
P1 C6 #9 H13 26 1 5 0 110.006 -1.166 0.000 0.000 0.350
H13 C6 #9 P1 5 1 26 0 110.006 -1.166 0.002 0.000 0.050
H11 C6 #9 H12 5 1 5 0 107.536 -1.300 0.000 0.000 0.115
H12 C6 #9 H11 5 1 5 0 107.536 -1.300 0.002 -0.001 0.115
H11 C6 #9 H13 5 1 5 0 107.539 -1.297 0.000 0.000 0.115
H13 C6 #9 H11 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115
H12 C6 #9 H13 5 1 5 0 107.359 -1.477 0.002 -0.001 0.115
H13 C6 #9 H12 5 1 5 0 107.359 -1.477 0.002 -0.001 0.115
C4 N2B #10 P1B 1 8 26 0 117.000 4.370 0.027 0.088 0.300
P1B N2B #10 C4 26 8 1 0 117.000 4.370 -0.006 -0.032 0.500
C4 N2B #10 C5B 1 8 1 0 114.126 7.108 0.027 0.149 0.312
C5B N2B #10 C4 1 8 1 0 114.126 7.108 0.016 0.087 0.312
P1B N2B #10 C5B 26 8 1 0 117.740 5.110 -0.006 -0.037 0.500
C5B N2B #10 P1B 1 8 26 0 117.740 5.110 0.016 0.060 0.300
N2 C4B #11 C3B 8 1 1 0 120.717 12.427 0.027 0.234 0.282
C3B C4B #11 N2 1 1 8 0 120.717 12.427 0.052 0.221 0.136
N2 C4B #11 H14 8 1 5 0 109.016 -1.281 0.027 -0.031 0.358
H14 C4B #11 N2 5 1 8 0 109.016 -1.281 0.006 -0.001 0.027
N2 C4B #11 H15 8 1 5 0 107.085 -3.212 0.027 -0.077 0.358
H15 C4B #11 N2 5 1 8 0 107.085 -3.212 0.006 -0.001 0.027
C3B C4B #11 H14 1 1 5 0 108.847 -1.702 0.052 -0.050 0.227
H14 C4B #11 C3B 5 1 1 0 108.847 -1.702 0.006 -0.002 0.070
C3B C4B #11 H15 1 1 5 0 106.513 -4.036 0.052 -0.120 0.227
H15 C4B #11 C3B 5 1 1 0 106.513 -4.036 0.006 -0.005 0.070
H14 C4B #11 H15 5 1 5 0 103.246 -5.590 0.006 -0.009 0.115
H15 C4B #11 H14 5 1 5 0 103.246 -5.590 0.006 -0.010 0.115
N2B P1B #12 N1B 8 26 8 0 102.816 -2.846 -0.006 0.012 0.300
N1B P1B #12 N2B 8 26 8 0 102.816 -2.846 -0.021 0.045 0.300
N2B P1B #12 C6B 8 26 1 0 101.985 5.654 -0.006 -0.025 0.300
C6B P1B #12 N2B 1 26 8 0 101.985 5.654 0.000 -0.002 0.300
N1B P1B #12 C6B 8 26 1 0 102.165 5.834 -0.021 -0.093 0.300
C6B P1B #12 N1B 1 26 8 0 102.165 5.834 0.000 -0.002 0.300
N2B C5B #13 C1B 8 1 1 0 115.852 7.562 0.016 0.083 0.282
C1B C5B #13 N2B 1 1 8 0 115.852 7.562 0.025 0.065 0.136
N2B C5B #13 H16 8 1 5 0 108.425 -1.872 0.016 -0.026 0.358
H16 C5B #13 N2B 5 1 8 0 108.425 -1.872 0.005 -0.001 0.027
N2B C5B #13 H17 8 1 5 0 110.686 0.389 0.016 0.005 0.358
H17 C5B #13 N2B 5 1 8 0 110.686 0.389 0.005 0.000 0.027
C1B C5B #13 H16 1 1 5 0 108.121 -2.428 0.025 -0.035 0.227
H16 C5B #13 C1B 5 1 1 0 108.121 -2.428 0.005 -0.002 0.070
C1B C5B #13 H17 1 1 5 0 108.910 -1.639 0.025 -0.024 0.227
H17 C5B #13 C1B 5 1 1 0 108.910 -1.639 0.005 -0.001 0.070
H16 C5B #13 H17 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115
H17 C5B #13 H16 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115
C4B C3B #14 N1B 1 1 8 0 116.374 8.084 0.052 0.144 0.136
N1B C3B #14 C4B 8 1 1 0 116.374 8.084 0.010 0.055 0.282
C4B C3B #14 H18 1 1 5 0 107.909 -2.640 0.052 -0.078 0.227
H18 C3B #14 C4B 5 1 1 0 107.909 -2.640 0.006 -0.003 0.070
C4B C3B #14 H19 1 1 5 0 107.593 -2.956 0.052 -0.088 0.227
H19 C3B #14 C4B 5 1 1 0 107.593 -2.956 0.005 -0.002 0.070
N1B C3B #14 H18 8 1 5 0 108.475 -1.822 0.010 -0.016 0.358
H18 C3B #14 N1B 5 1 8 0 108.475 -1.822 0.006 -0.001 0.027
N1B C3B #14 H19 8 1 5 0 111.503 1.206 0.010 0.010 0.358
H19 C3B #14 N1B 5 1 8 0 111.503 1.206 0.005 0.000 0.027
H18 C3B #14 H19 5 1 5 0 104.255 -4.581 0.006 -0.008 0.115
H19 C3B #14 H18 5 1 5 0 104.255 -4.581 0.005 -0.006 0.115
P1B N1B #15 C3B 26 8 1 0 120.926 8.296 -0.021 -0.219 0.500
C3B N1B #15 P1B 1 8 26 0 120.926 8.296 0.010 0.060 0.300
P1B N1B #15 C2B 26 8 1 0 120.528 7.898 -0.021 -0.209 0.500
C2B N1B #15 P1B 1 8 26 0 120.528 7.898 0.004 0.022 0.300
C3B N1B #15 C2B 1 8 1 0 116.401 9.383 0.010 0.070 0.312
C2B N1B #15 C3B 1 8 1 0 116.401 9.383 0.004 0.027 0.312
P1B C6B #16 H20 26 1 5 0 114.161 2.989 0.000 -0.001 0.350
H20 C6B #16 P1B 5 1 26 0 114.161 2.989 0.000 0.000 0.050
P1B C6B #16 H21 26 1 5 0 110.007 -1.165 0.000 0.000 0.350
H21 C6B #16 P1B 5 1 26 0 110.007 -1.165 0.002 0.000 0.050
P1B C6B #16 H22 26 1 5 0 109.993 -1.179 0.000 0.000 0.350
H22 C6B #16 P1B 5 1 26 0 109.993 -1.179 0.002 0.000 0.050
H20 C6B #16 H21 5 1 5 0 107.538 -1.298 0.000 0.000 0.115
H21 C6B #16 H20 5 1 5 0 107.538 -1.298 0.002 -0.001 0.115
H20 C6B #16 H22 5 1 5 0 107.526 -1.310 0.000 0.000 0.115
H22 C6B #16 H20 5 1 5 0 107.526 -1.310 0.002 -0.001 0.115
H21 C6B #16 H22 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115
H22 C6B #16 H21 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115
C5B C1B #17 C2B 1 1 1 0 113.507 3.899 0.025 0.051 0.206
C2B C1B #17 C5B 1 1 1 0 113.507 3.899 0.026 0.053 0.206
C5B C1B #17 H23 1 1 5 0 108.760 -1.789 0.025 -0.026 0.227
H23 C1B #17 C5B 5 1 1 0 108.760 -1.789 0.004 -0.001 0.070
C5B C1B #17 H24 1 1 5 0 109.946 -0.603 0.025 -0.009 0.227
H24 C1B #17 C5B 5 1 1 0 109.946 -0.603 0.000 0.000 0.070
C2B C1B #17 H23 1 1 5 0 108.675 -1.874 0.026 -0.028 0.227
H23 C1B #17 C2B 5 1 1 0 108.675 -1.874 0.004 -0.001 0.070
C2B C1B #17 H24 1 1 5 0 109.854 -0.695 0.026 -0.010 0.227
H24 C1B #17 C2B 5 1 1 0 109.854 -0.695 0.000 0.000 0.070
H23 C1B #17 H24 5 1 5 0 105.794 -3.042 0.004 -0.003 0.115
H24 C1B #17 H23 5 1 5 0 105.794 -3.042 0.000 0.000 0.115
N1B C2B #18 C1B 8 1 1 0 112.146 3.856 0.004 0.010 0.282
C1B C2B #18 N1B 1 1 8 0 112.146 3.856 0.026 0.035 0.136
N1B C2B #18 H25 8 1 5 0 111.547 1.250 0.004 0.004 0.358
H25 C2B #18 N1B 5 1 8 0 111.547 1.250 0.003 0.000 0.027
N1B C2B #18 H26 8 1 5 0 110.350 0.053 0.004 0.000 0.358
H26 C2B #18 N1B 5 1 8 0 110.350 0.053 0.004 0.000 0.027
C1B C2B #18 H25 1 1 5 0 107.260 -3.289 0.026 -0.049 0.227
H25 C2B #18 C1B 5 1 1 0 107.260 -3.289 0.003 -0.002 0.070
C1B C2B #18 H26 1 1 5 0 109.851 -0.698 0.026 -0.010 0.227
H26 C2B #18 C1B 5 1 1 0 109.851 -0.698 0.004 -0.001 0.070
H25 C2B #18 H26 5 1 5 0 105.430 -3.406 0.003 -0.003 0.115
H26 C2B #18 H25 5 1 5 0 105.430 -3.406 0.004 -0.004 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4253
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 P1 N2 C6 #9 8 26 8 1 70.405 0.000 0.000
N1 P1 C6 N2 #7 8 26 1 8 -70.005 0.000 0.000
N2 P1 C6 N1 #4 8 26 1 8 69.898 0.000 0.000
P1 N1 C2 C3 #5 26 8 1 1 -14.729 0.000 0.000
P1 N1 C3 C2 #3 26 8 1 1 14.791 0.000 0.000
C2 N1 C3 P1 #1 1 8 1 26 -14.152 0.000 0.000
P1 N2 C5 C4B #11 26 8 1 1 -33.404 0.000 0.000
P1 N2 C4B C5 #8 26 8 1 1 33.152 0.000 0.000
C5 N2 C4B P1 #1 1 8 1 26 -32.270 0.000 0.000
C4 N2B P1B C5B #13 1 8 26 1 33.151 0.000 0.000
C4 N2B C5B P1B #12 1 8 1 26 -32.268 0.000 0.000
P1B N2B C5B C4 #6 26 8 1 1 33.403 0.000 0.000
N2B P1B N1B C6B #16 8 26 8 1 70.405 0.000 0.000
N2B P1B C6B N1B #15 8 26 1 8 -69.898 0.000 0.000
N1B P1B C6B N2B #10 8 26 1 8 70.004 0.000 0.000
P1B N1B C3B C2B #18 26 8 1 1 -14.792 0.000 0.000
P1B N1B C2B C3B #14 26 8 1 1 14.729 0.000 0.000
C3B N1B C2B P1B #12 1 8 1 26 -14.153 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #4 C2 #3 C1 26 8 1 1 0 -52.088 -0.166 0.000 -0.300 0.500
P1 N1 #4 C2 #3 H3 26 8 1 5 0 -172.429 0.014 0.000 -0.300 0.500
P1 N1 #4 C2 #3 H4 26 8 1 5 0 70.728 -0.229 0.000 -0.300 0.500
P1 N1 #4 C3 #5 C4 26 8 1 1 0 126.066 0.291 0.000 -0.300 0.500
P1 N1 #4 C3 #5 H5 26 8 1 5 0 -112.096 0.221 0.000 -0.300 0.500
P1 N1 #4 C3 #5 H6 26 8 1 5 0 2.149 0.498 0.000 -0.300 0.500
P1 N2 #7 C5 #8 C1 26 8 1 1 0 47.658 -0.113 0.000 -0.300 0.500
P1 N2 #7 C5 #8 H9 26 8 1 5 0 -74.060 -0.213 0.000 -0.300 0.500
P1 N2 #7 C5 #8 H10 26 8 1 5 0 172.267 0.015 0.000 -0.300 0.500
P1 N2 #7 C4B #11 C3B 26 8 1 1 0 -77.884 -0.185 0.000 -0.300 0.500
P1 N2 #7 C4B #11 H14 26 8 1 5 0 49.145 -0.132 0.000 -0.300 0.500
P1 N2 #7 C4B #11 H15 26 8 1 5 0 160.213 0.088 0.000 -0.300 0.500
C1 C2 #3 N1 #4 C3 1 1 8 1 0 144.402 0.401 -0.439 0.786 0.272
C1 C5 #8 N2 #7 C4B 1 1 8 1 0 -95.240 0.753 -0.439 0.786 0.272
C2 C1 #2 C5 #8 N2 1 1 1 8 0 -50.562 -1.150 -1.420 -0.092 1.101
C2 C1 #2 C5 #8 H9 1 1 1 5 0 71.313 -0.121 0.639 -0.630 0.264
C2 C1 #2 C5 #8 H10 1 1 1 5 0 -176.075 0.001 0.639 -0.630 0.264
C2 N1 #4 P1 #1 N2 1 8 26 8 0 43.995 0.078 0.000 0.000 0.474
C2 N1 #4 P1 #1 C6 1 8 26 1 0 -61.483 0.001 0.000 0.000 0.474
C2 N1 #4 C3 #5 C4 1 8 1 1 0 -70.494 0.426 -0.439 0.786 0.272
C2 N1 #4 C3 #5 H5 1 8 1 5 0 51.345 0.113 0.393 -0.385 0.562
C2 N1 #4 C3 #5 H6 1 8 1 5 0 165.589 0.059 0.393 -0.385 0.562
N1 P1 #1 N2 #7 C5 8 26 8 1 0 -40.148 0.117 0.000 0.000 0.474
N1 P1 #1 N2 #7 C4B 8 26 8 1 0 101.691 0.373 0.000 0.000 0.474
N1 P1 #1 C6 #9 H11 8 26 1 5 0 53.188 0.014 0.000 0.000 0.450
N1 P1 #1 C6 #9 H12 8 26 1 5 0 174.153 0.010 0.000 0.000 0.450
N1 P1 #1 C6 #9 H13 8 26 1 5 0 -67.794 0.018 0.000 0.000 0.450
N1 C2 #3 C1 #2 C5 8 1 1 1 0 51.002 -1.152 -1.420 -0.092 1.101
N1 C2 #3 C1 #2 H1 8 1 1 5 0 172.152 -0.012 -0.744 -1.235 0.337
N1 C2 #3 C1 #2 H2 8 1 1 5 0 -72.550 -1.572 -0.744 -1.235 0.337
N1 C3 #5 C4 #6 N2B 8 1 1 8 0 -63.754 1.432 1.055 0.834 0.000
N1 C3 #5 C4 #6 H7 8 1 1 5 0 63.347 -1.523 -0.744 -1.235 0.337
N1 C3 #5 C4 #6 H8 8 1 1 5 0 174.061 -0.007 -0.744 -1.235 0.337
C3 N1 #4 P1 #1 N2 1 8 26 8 0 -153.246 0.197 0.000 0.000 0.474
C3 N1 #4 P1 #1 C6 1 8 26 1 0 101.276 0.369 0.000 0.000 0.474
C3 N1 #4 C2 #3 H3 1 8 1 5 0 24.061 0.679 0.393 -0.385 0.562
C3 N1 #4 C2 #3 H4 1 8 1 5 0 -92.782 0.125 0.393 -0.385 0.562
C3 C4 #6 N2B #10 P1B 1 1 8 26 0 77.881 -0.185 0.000 -0.300 0.500
C3 C4 #6 N2B #10 C5B 1 1 8 1 0 -65.308 0.343 -0.439 0.786 0.272
C4 N2B #10 P1B #12 N1B 1 8 26 8 0 -101.690 0.373 0.000 0.000 0.474
C4 N2B #10 P1B #12 C6B 1 8 26 1 0 152.692 0.204 0.000 0.000 0.474
C4 N2B #10 C5B #13 C1B 1 8 1 1 0 95.240 0.753 -0.439 0.786 0.272
C4 N2B #10 C5B #13 H16 1 8 1 5 0 -143.044 0.281 0.393 -0.385 0.562
C4 N2B #10 C5B #13 H17 1 8 1 5 0 -29.364 0.566 0.393 -0.385 0.562
N2 P1 #1 C6 #9 H11 8 26 1 5 0 -52.937 0.015 0.000 0.000 0.450
N2 P1 #1 C6 #9 H12 8 26 1 5 0 68.027 0.020 0.000 0.000 0.450
N2 P1 #1 C6 #9 H13 8 26 1 5 0 -173.919 0.011 0.000 0.000 0.450
N2 C5 #8 C1 #2 H1 8 1 1 5 0 -171.660 -0.014 -0.744 -1.235 0.337
N2 C5 #8 C1 #2 H2 8 1 1 5 0 72.936 -1.573 -0.744 -1.235 0.337
N2 C4B #11 C3B #14 N1B 8 1 1 8 0 63.755 1.432 1.055 0.834 0.000
N2 C4B #11 C3B #14 H18 8 1 1 5 0 -174.107 -0.007 -0.744 -1.235 0.337
N2 C4B #11 C3B #14 H19 8 1 1 5 0 -62.148 -1.510 -0.744 -1.235 0.337
C5 C1 #2 C2 #3 H3 1 1 1 5 0 173.800 0.001 0.639 -0.630 0.264
C5 C1 #2 C2 #3 H4 1 1 1 5 0 -72.088 -0.127 0.639 -0.630 0.264
C5 N2 #7 P1 #1 C6 1 8 26 1 0 65.470 0.010 0.000 0.000 0.474
C5 N2 #7 C4B #11 C3B 1 8 1 1 0 65.302 0.343 -0.439 0.786 0.272
C5 N2 #7 C4B #11 H14 1 8 1 5 0 -167.668 0.044 0.393 -0.385 0.562
C5 N2 #7 C4B #11 H15 1 8 1 5 0 -56.601 0.041 0.393 -0.385 0.562
C6 P1 #1 N2 #7 C4B 1 26 8 1 0 -152.691 0.204 0.000 0.000 0.474
N2B C4 #6 C3 #5 H5 8 1 1 5 0 174.106 -0.007 -0.744 -1.235 0.337
N2B C4 #6 C3 #5 H6 8 1 1 5 0 62.153 -1.510 -0.744 -1.235 0.337
N2B P1B #12 N1B #15 C3B 8 26 8 1 0 153.246 0.197 0.000 0.000 0.474
N2B P1B #12 N1B #15 C2B 8 26 8 1 0 -43.995 0.078 0.000 0.000 0.474
N2B P1B #12 C6B #16 H20 8 26 1 5 0 52.933 0.015 0.000 0.000 0.450
N2B P1B #12 C6B #16 H21 8 26 1 5 0 173.919 0.011 0.000 0.000 0.450
N2B P1B #12 C6B #16 H22 8 26 1 5 0 -68.026 0.020 0.000 0.000 0.450
N2B C5B #13 C1B #17 C2B 8 1 1 1 0 50.561 -1.150 -1.420 -0.092 1.101
N2B C5B #13 C1B #17 H23 8 1 1 5 0 171.660 -0.014 -0.744 -1.235 0.337
N2B C5B #13 C1B #17 H24 8 1 1 5 0 -72.932 -1.573 -0.744 -1.235 0.337
C4B N2 #7 C5 #8 H9 1 8 1 5 0 143.042 0.281 0.393 -0.385 0.562
C4B N2 #7 C5 #8 H10 1 8 1 5 0 29.369 0.565 0.393 -0.385 0.562
C4B C3B #14 N1B #15 P1B 1 1 8 26 0 -126.063 0.291 0.000 -0.300 0.500
C4B C3B #14 N1B #15 C2B 1 1 8 1 0 70.498 0.426 -0.439 0.786 0.272
P1B N2B #10 C4 #6 H7 26 8 1 5 0 -49.149 -0.132 0.000 -0.300 0.500
P1B N2B #10 C4 #6 H8 26 8 1 5 0 -160.208 0.088 0.000 -0.300 0.500
P1B N2B #10 C5B #13 C1B 26 8 1 1 0 -47.660 -0.114 0.000 -0.300 0.500
P1B N2B #10 C5B #13 H16 26 8 1 5 0 74.056 -0.213 0.000 -0.300 0.500
P1B N2B #10 C5B #13 H17 26 8 1 5 0 -172.264 0.015 0.000 -0.300 0.500
P1B N1B #15 C3B #14 H18 26 8 1 5 0 112.097 0.221 0.000 -0.300 0.500
P1B N1B #15 C3B #14 H19 26 8 1 5 0 -2.149 0.498 0.000 -0.300 0.500
P1B N1B #15 C2B #18 C1B 26 8 1 1 0 52.091 -0.166 0.000 -0.300 0.500
P1B N1B #15 C2B #18 H25 26 8 1 5 0 172.429 0.014 0.000 -0.300 0.500
P1B N1B #15 C2B #18 H26 26 8 1 5 0 -70.728 -0.229 0.000 -0.300 0.500
C5B N2B #10 C4 #6 H7 1 8 1 5 0 167.663 0.044 0.393 -0.385 0.562
C5B N2B #10 C4 #6 H8 1 8 1 5 0 56.604 0.041 0.393 -0.385 0.562
C5B N2B #10 P1B #12 N1B 1 8 26 8 0 40.150 0.117 0.000 0.000 0.474
C5B N2B #10 P1B #12 C6B 1 8 26 1 0 -65.468 0.010 0.000 0.000 0.474
C5B C1B #17 C2B #18 N1B 1 1 1 8 0 -51.004 -1.152 -1.420 -0.092 1.101
C5B C1B #17 C2B #18 H25 1 1 1 5 0 -173.801 0.001 0.639 -0.630 0.264
C5B C1B #17 C2B #18 H26 1 1 1 5 0 72.097 -0.127 0.639 -0.630 0.264
C3B N1B #15 P1B #12 C6B 1 8 26 1 0 -101.275 0.369 0.000 0.000 0.474
C3B N1B #15 C2B #18 C1B 1 8 1 1 0 -144.400 0.401 -0.439 0.786 0.272
C3B N1B #15 C2B #18 H25 1 8 1 5 0 -24.061 0.679 0.393 -0.385 0.562
C3B N1B #15 C2B #18 H26 1 8 1 5 0 92.781 0.125 0.393 -0.385 0.562
N1B P1B #12 C6B #16 H20 8 26 1 5 0 -53.192 0.014 0.000 0.000 0.450
N1B P1B #12 C6B #16 H21 8 26 1 5 0 67.794 0.018 0.000 0.000 0.450
N1B P1B #12 C6B #16 H22 8 26 1 5 0 -174.151 0.010 0.000 0.000 0.450
N1B C3B #14 C4B #11 H14 8 1 1 5 0 -63.351 -1.523 -0.744 -1.235 0.337
N1B C3B #14 C4B #11 H15 8 1 1 5 0 -174.066 -0.007 -0.744 -1.235 0.337
N1B C2B #18 C1B #17 H23 8 1 1 5 0 -172.151 -0.012 -0.744 -1.235 0.337
N1B C2B #18 C1B #17 H24 8 1 1 5 0 72.540 -1.572 -0.744 -1.235 0.337
C6B P1B #12 N1B #15 C2B 1 26 8 1 0 61.484 0.001 0.000 0.000 0.474
C2B N1B #15 C3B #14 H18 1 8 1 5 0 -51.342 0.113 0.393 -0.385 0.562
C2B N1B #15 C3B #14 H19 1 8 1 5 0 -165.588 0.059 0.393 -0.385 0.562
C2B C1B #17 C5B #13 H16 1 1 1 5 0 -71.317 -0.121 0.639 -0.630 0.264
C2B C1B #17 C5B #13 H17 1 1 1 5 0 176.076 0.001 0.639 -0.630 0.264
H1 C1 #2 C2 #3 H3 5 1 1 5 0 -65.050 -0.932 0.284 -1.386 0.314
H1 C1 #2 C2 #3 H4 5 1 1 5 0 49.061 -0.531 0.284 -1.386 0.314
H1 C1 #2 C5 #8 H9 5 1 1 5 0 -49.786 -0.553 0.284 -1.386 0.314
H1 C1 #2 C5 #8 H10 5 1 1 5 0 62.826 -0.888 0.284 -1.386 0.314
H2 C1 #2 C2 #3 H3 5 1 1 5 0 50.248 -0.566 0.284 -1.386 0.314
H2 C1 #2 C2 #3 H4 5 1 1 5 0 164.360 -0.046 0.284 -1.386 0.314
H2 C1 #2 C5 #8 H9 5 1 1 5 0 -165.189 -0.041 0.284 -1.386 0.314
H2 C1 #2 C5 #8 H10 5 1 1 5 0 -52.577 -0.634 0.284 -1.386 0.314
H5 C3 #5 C4 #6 H7 5 1 1 5 0 -58.793 -0.798 0.284 -1.386 0.314
H5 C3 #5 C4 #6 H8 5 1 1 5 0 51.920 -0.615 0.284 -1.386 0.314
H6 C3 #5 C4 #6 H7 5 1 1 5 0 -170.747 -0.016 0.284 -1.386 0.314
H6 C3 #5 C4 #6 H8 5 1 1 5 0 -60.033 -0.827 0.284 -1.386 0.314
H14 C4B #11 C3B #14 H18 5 1 1 5 0 58.787 -0.798 0.284 -1.386 0.314
H14 C4B #11 C3B #14 H19 5 1 1 5 0 170.746 -0.016 0.284 -1.386 0.314
H15 C4B #11 C3B #14 H18 5 1 1 5 0 -51.928 -0.616 0.284 -1.386 0.314
H15 C4B #11 C3B #14 H19 5 1 1 5 0 60.031 -0.827 0.284 -1.386 0.314
H16 C5B #13 C1B #17 H23 5 1 1 5 0 49.782 -0.553 0.284 -1.386 0.314
H16 C5B #13 C1B #17 H24 5 1 1 5 0 165.189 -0.041 0.284 -1.386 0.314
H17 C5B #13 C1B #17 H23 5 1 1 5 0 -62.825 -0.888 0.284 -1.386 0.314
H17 C5B #13 C1B #17 H24 5 1 1 5 0 52.582 -0.634 0.284 -1.386 0.314
H23 C1B #17 C2B #18 H25 5 1 1 5 0 65.052 -0.932 0.284 -1.386 0.314
H23 C1B #17 C2B #18 H26 5 1 1 5 0 -49.050 -0.530 0.284 -1.386 0.314
H24 C1B #17 C2B #18 H25 5 1 1 5 0 -50.257 -0.567 0.284 -1.386 0.314
H24 C1B #17 C2B #18 H26 5 1 1 5 0 -164.359 -0.046 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -16.8549
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.089 33.919 96.708 -62.789 -9.008 0.178
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #2 P1 #1 3.148 2.597 4.418 -1.821 0.000 4.310 0.119
C3 #5 C1 #2 3.735 -0.059 0.132 -0.192 0.000 3.938 0.068
C4 #6 P1 #1 3.936 -0.059 0.373 -0.432 0.930 4.310 0.119
C4 #6 C1 #2 4.207 -0.059 0.029 -0.088 0.000 3.938 0.068
C4 #6 C2 #3 3.206 0.293 0.809 -0.516 5.577 3.938 0.068
N2 #7 C2 #3 3.020 0.945 1.786 -0.841 -14.261 3.984 0.070
N2 #7 C3 #5 3.982 -0.070 0.070 -0.140 -10.858 3.984 0.070
C5 #8 N1 #4 2.944 1.316 2.305 -0.989 -14.621 3.984 0.070
C5 #8 C3 #5 4.391 -0.050 0.016 -0.066 5.451 3.938 0.068
C6 #9 C1 #2 3.814 -0.065 0.102 -0.167 0.000 3.938 0.068
C6 #9 C2 #3 3.238 0.240 0.724 -0.484 3.414 3.938 0.068
C6 #9 C3 #5 3.683 -0.052 0.157 -0.210 3.006 3.938 0.068
C6 #9 C5 #8 3.249 0.224 0.697 -0.473 3.402 3.938 0.068
N2B #10 P1 #1 4.262 -0.125 0.159 -0.284 -2.762 4.341 0.126
N2B #10 C1 #2 4.585 -0.044 0.011 -0.055 0.000 3.984 0.070
N2B #10 C2 #3 4.013 -0.070 0.064 -0.133 -14.368 3.984 0.070
N2B #10 N1 #4 3.262 0.346 0.914 -0.568 31.872 4.028 0.072
C4B #11 C1 #2 3.401 0.060 0.412 -0.352 0.000 3.938 0.068
C4B #11 C2 #3 4.089 -0.064 0.042 -0.106 5.849 3.938 0.068
C4B #11 N1 #4 3.574 -0.013 0.271 -0.284 -12.081 3.984 0.070
C4B #11 C6 #9 4.081 -0.065 0.043 -0.107 2.717 3.938 0.068
P1B #12 P1 #1 4.261 -0.192 0.631 -0.823 0.234 4.573 0.260
P1B #12 C1 #2 3.834 0.000 0.511 -0.512 0.000 4.310 0.119
P1B #12 C2 #3 3.865 -0.021 0.465 -0.486 1.262 4.310 0.119
P1B #12 N1 #4 3.449 0.843 1.965 -1.122 -3.404 4.341 0.126
P1B #12 C3 #5 3.534 0.450 1.317 -0.867 1.034 4.310 0.119
P1B #12 N2 #7 4.262 -0.125 0.159 -0.284 -2.762 4.341 0.126
P1B #12 C5 #8 4.528 -0.110 0.063 -0.173 1.079 4.310 0.119
P1B #12 C4B #11 3.936 -0.059 0.373 -0.432 0.930 4.310 0.119
C5B #13 P1 #1 4.528 -0.110 0.063 -0.173 1.079 4.310 0.119
C5B #13 N1 #4 3.964 -0.070 0.074 -0.144 -14.540 3.984 0.070
C5B #13 C3 #5 3.217 0.274 0.778 -0.504 5.557 3.938 0.068
C3B #14 P1 #1 3.534 0.450 1.317 -0.867 1.034 4.310 0.119
C3B #14 C1 #2 3.529 -0.012 0.266 -0.277 0.000 3.938 0.068
C3B #14 C2 #3 4.243 -0.057 0.026 -0.083 5.639 3.938 0.068
C3B #14 N1 #4 3.791 -0.062 0.131 -0.193 -15.197 3.984 0.070
C3B #14 C5 #8 3.217 0.274 0.778 -0.504 5.557 3.938 0.068
C3B #14 N2B #10 3.982 -0.070 0.070 -0.140 -10.858 3.984 0.070
C3B #14 C5B #13 4.391 -0.050 0.016 -0.066 5.451 3.938 0.068
N1B #15 P1 #1 3.449 0.843 1.965 -1.122 -3.404 4.341 0.126
N1B #15 C1 #2 3.874 -0.068 0.100 -0.168 0.000 3.984 0.070
N1B #15 C2 #3 4.096 -0.068 0.049 -0.116 -14.077 3.984 0.070
N1B #15 N1 #4 3.356 0.192 0.665 -0.473 41.324 4.028 0.072
N1B #15 C3 #5 3.791 -0.062 0.131 -0.193 -15.197 3.984 0.070
N1B #15 C4 #6 3.574 -0.013 0.271 -0.284 -12.081 3.984 0.070
N1B #15 N2 #7 3.262 0.346 0.914 -0.568 31.872 4.028 0.072
N1B #15 C5 #8 3.964 -0.070 0.074 -0.144 -14.539 3.984 0.070
N1B #15 C5B #13 2.944 1.316 2.305 -0.989 -14.621 3.984 0.070
C6B #16 C4 #6 4.081 -0.065 0.043 -0.107 2.717 3.938 0.068
C6B #16 C5B #13 3.249 0.224 0.698 -0.473 3.402 3.938 0.068
C6B #16 C3B #14 3.683 -0.052 0.158 -0.210 3.007 3.938 0.068
C1B #17 P1 #1 3.834 0.000 0.511 -0.512 0.000 4.310 0.119
C1B #17 N1 #4 3.874 -0.068 0.100 -0.168 0.000 3.984 0.070
C1B #17 C3 #5 3.529 -0.012 0.266 -0.277 0.000 3.938 0.068
C1B #17 C4 #6 3.401 0.060 0.412 -0.352 0.000 3.938 0.068
C1B #17 N2 #7 4.585 -0.044 0.011 -0.055 0.000 3.984 0.070
C1B #17 C4B #11 4.207 -0.059 0.029 -0.088 0.000 3.938 0.068
C1B #17 P1B #12 3.148 2.597 4.418 -1.821 0.000 4.310 0.119
C1B #17 C3B #14 3.735 -0.059 0.132 -0.192 0.000 3.938 0.068
C1B #17 C6B #16 3.814 -0.065 0.102 -0.167 0.000 3.938 0.068
C2B #18 P1 #1 3.865 -0.021 0.465 -0.486 1.262 4.310 0.119
C2B #18 N1 #4 4.096 -0.068 0.049 -0.116 -14.077 3.984 0.070
C2B #18 C3 #5 4.243 -0.057 0.026 -0.083 5.639 3.938 0.068
C2B #18 C4 #6 4.089 -0.064 0.042 -0.106 5.849 3.938 0.068
C2B #18 N2 #7 4.012 -0.070 0.064 -0.133 -14.368 3.984 0.070
C2B #18 N2B #10 3.019 0.946 1.787 -0.841 -14.262 3.984 0.070
C2B #18 C4B #11 3.206 0.293 0.809 -0.516 5.577 3.938 0.068
C2B #18 C6B #16 3.238 0.241 0.724 -0.484 3.414 3.938 0.068
H1 #19 P1 #1 4.122 -0.039 0.035 -0.074 0.000 4.087 0.039
H1 #19 N1 #4 3.405 -0.020 0.070 -0.090 0.000 3.667 0.028
H1 #19 N2 #7 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028
H2 #20 P1 #1 3.604 0.008 0.186 -0.178 0.000 4.087 0.039
H2 #20 N1 #4 2.839 0.277 0.568 -0.291 0.000 3.667 0.028
H2 #20 C3 #5 3.893 -0.023 0.010 -0.034 0.000 3.599 0.028
H2 #20 N2 #7 2.912 0.186 0.434 -0.247 0.000 3.667 0.028
H2 #20 C4B #11 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028
H2 #20 P1B #12 3.015 0.754 1.314 -0.561 0.000 4.087 0.039
H2 #20 C3B #14 2.953 0.104 0.307 -0.203 0.000 3.599 0.028
H2 #20 N1B #15 3.251 0.002 0.124 -0.122 0.000 3.667 0.028
H3 #21 P1 #1 3.660 -0.006 0.155 -0.161 0.000 4.087 0.039
H3 #21 C3 #5 2.569 0.800 1.296 -0.496 0.000 3.599 0.028
H3 #21 C4 #6 2.830 0.221 0.488 -0.267 0.000 3.599 0.028
H3 #21 C5 #8 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H3 #21 N2B #10 3.768 -0.027 0.020 -0.046 0.000 3.667 0.028
H3 #21 P1B #12 3.732 -0.019 0.122 -0.142 0.000 4.087 0.039
H3 #21 H1 #19 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H3 #21 H2 #20 2.398 0.108 0.281 -0.173 0.000 2.970 0.022
H4 #22 P1 #1 3.065 0.611 1.115 -0.505 0.000 4.087 0.039
H4 #22 C3 #5 3.013 0.066 0.244 -0.178 0.000 3.599 0.028
H4 #22 N2 #7 3.473 -0.024 0.055 -0.079 0.000 3.667 0.028
H4 #22 C5 #8 2.914 0.134 0.355 -0.221 0.000 3.599 0.028
H4 #22 C6 #9 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H4 #22 H1 #19 2.416 0.094 0.259 -0.165 0.000 2.970 0.022
H4 #22 H2 #20 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022
H5 #23 P1 #1 3.380 0.123 0.392 -0.269 0.000 4.087 0.039
H5 #23 C2 #3 2.668 0.508 0.898 -0.390 0.000 3.599 0.028
H5 #23 C6 #9 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028
H5 #23 N2B #10 3.519 -0.026 0.047 -0.073 0.000 3.667 0.028
H5 #23 P1B #12 4.473 -0.031 0.012 -0.043 0.000 4.087 0.039
H5 #23 H3 #21 2.606 0.008 0.109 -0.101 0.000 2.970 0.022
H5 #23 H4 #22 2.849 -0.020 0.036 -0.057 0.000 2.970 0.022
H6 #24 P1 #1 2.757 2.029 3.018 -0.990 0.000 4.087 0.039
H6 #24 C2 #3 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H6 #24 C6 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H6 #24 N2B #10 2.910 0.189 0.437 -0.248 0.000 3.667 0.028
H6 #24 P1B #12 3.999 -0.039 0.052 -0.090 0.000 4.087 0.039
H6 #24 C5B #13 2.949 0.106 0.311 -0.205 0.000 3.599 0.028
H6 #24 N1B #15 3.953 -0.023 0.010 -0.034 0.000 3.667 0.028
H6 #24 C1B #17 3.024 0.060 0.234 -0.174 0.000 3.599 0.028
H7 #25 P1 #1 4.433 -0.032 0.014 -0.046 0.000 4.087 0.039
H7 #25 C2 #3 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H7 #25 N1 #4 2.854 0.257 0.538 -0.282 0.000 3.667 0.028
H7 #25 P1B #12 2.844 1.476 2.290 -0.814 0.000 4.087 0.039
H7 #25 C5B #13 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028
H7 #25 H3 #21 2.247 0.299 0.562 -0.263 0.000 2.970 0.022
H7 #25 H5 #23 2.474 0.057 0.198 -0.141 0.000 2.970 0.022
H7 #25 H6 #24 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H8 #26 N1 #4 3.453 -0.023 0.059 -0.082 0.000 3.667 0.028
H8 #26 P1B #12 3.601 0.009 0.188 -0.179 0.000 4.087 0.039
H8 #26 C5B #13 2.666 0.512 0.904 -0.391 0.000 3.599 0.028
H8 #26 C1B #17 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028
H8 #26 H5 #23 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H8 #26 H6 #24 2.442 0.077 0.230 -0.154 0.000 2.970 0.022
H9 #27 P1 #1 3.040 0.678 1.210 -0.531 0.000 4.087 0.039
H9 #27 C2 #3 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H9 #27 N1 #4 3.395 -0.019 0.073 -0.092 0.000 3.667 0.028
H9 #27 C6 #9 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H9 #27 C4B #11 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H9 #27 H1 #19 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H9 #27 H2 #20 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H9 #27 H4 #22 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022
H10 #28 P1 #1 3.652 -0.004 0.159 -0.163 0.000 4.087 0.039
H10 #28 C2 #3 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H10 #28 N1 #4 3.938 -0.024 0.011 -0.035 0.000 3.667 0.028
H10 #28 C4B #11 2.550 0.869 1.389 -0.520 0.000 3.599 0.028
H10 #28 C3B #14 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H10 #28 H1 #19 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H10 #28 H2 #20 2.440 0.078 0.232 -0.155 0.000 2.970 0.022
H11 #29 C1 #2 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H11 #29 C2 #3 2.918 0.131 0.350 -0.219 0.000 3.599 0.028
H11 #29 N1 #4 2.940 0.159 0.391 -0.233 0.000 3.667 0.028
H11 #29 N2 #7 2.942 0.157 0.389 -0.232 0.000 3.667 0.028
H11 #29 C5 #8 2.923 0.127 0.343 -0.217 0.000 3.599 0.028
H11 #29 H4 #22 2.327 0.180 0.390 -0.210 0.000 2.970 0.022
H11 #29 H9 #27 2.315 0.195 0.413 -0.217 0.000 2.970 0.022
H12 #30 N1 #4 3.694 -0.028 0.025 -0.053 0.000 3.667 0.028
H12 #30 N2 #7 3.009 0.102 0.302 -0.200 0.000 3.667 0.028
H12 #30 C5 #8 3.671 -0.028 0.022 -0.049 0.000 3.599 0.028
H13 #31 C2 #3 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028
H13 #31 N1 #4 3.003 0.107 0.310 -0.203 0.000 3.667 0.028
H13 #31 C3 #5 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028
H13 #31 N2 #7 3.704 -0.028 0.024 -0.052 0.000 3.667 0.028
H14 #32 P1 #1 2.844 1.477 2.291 -0.814 0.000 4.087 0.039
H14 #32 C5 #8 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028
H14 #32 P1B #12 4.433 -0.032 0.014 -0.046 0.000 4.087 0.039
H14 #32 N1B #15 2.854 0.257 0.538 -0.282 0.000 3.667 0.028
H14 #32 C2B #18 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H15 #33 P1 #1 3.601 0.009 0.188 -0.179 0.000 4.087 0.039
H15 #33 C1 #2 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028
H15 #33 C5 #8 2.666 0.513 0.904 -0.391 0.000 3.599 0.028
H15 #33 N1B #15 3.453 -0.023 0.059 -0.082 0.000 3.667 0.028
H15 #33 H10 #28 2.316 0.194 0.411 -0.217 0.000 2.970 0.022
H16 #34 C4 #6 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H16 #34 P1B #12 3.040 0.678 1.210 -0.531 0.000 4.087 0.039
H16 #34 N1B #15 3.395 -0.019 0.073 -0.092 0.000 3.667 0.028
H16 #34 C6B #16 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H16 #34 C2B #18 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H17 #35 C3 #5 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H17 #35 C4 #6 2.550 0.868 1.388 -0.520 0.000 3.599 0.028
H17 #35 P1B #12 3.652 -0.004 0.159 -0.163 0.000 4.087 0.039
H17 #35 N1B #15 3.938 -0.024 0.011 -0.035 0.000 3.667 0.028
H17 #35 C2B #18 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H17 #35 H6 #24 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H17 #35 H8 #26 2.316 0.194 0.410 -0.216 0.000 2.970 0.022
H18 #36 P1 #1 4.473 -0.031 0.012 -0.043 0.000 4.087 0.039
H18 #36 N2 #7 3.519 -0.026 0.047 -0.073 0.000 3.667 0.028
H18 #36 P1B #12 3.380 0.123 0.392 -0.269 0.000 4.087 0.039
H18 #36 C6B #16 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H18 #36 C2B #18 2.668 0.508 0.898 -0.390 0.000 3.599 0.028
H18 #36 H14 #32 2.474 0.057 0.198 -0.141 0.000 2.970 0.022
H18 #36 H15 #33 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H19 #37 P1 #1 3.999 -0.039 0.052 -0.090 0.000 4.087 0.039
H19 #37 C1 #2 3.024 0.060 0.234 -0.174 0.000 3.599 0.028
H19 #37 N1 #4 3.953 -0.023 0.010 -0.034 0.000 3.667 0.028
H19 #37 N2 #7 2.910 0.189 0.437 -0.248 0.000 3.667 0.028
H19 #37 C5 #8 2.949 0.106 0.311 -0.205 0.000 3.599 0.028
H19 #37 P1B #12 2.757 2.029 3.018 -0.990 0.000 4.087 0.039
H19 #37 C6B #16 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H19 #37 C2B #18 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H19 #37 H2 #20 2.269 0.261 0.508 -0.247 0.000 2.970 0.022
H19 #37 H10 #28 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H19 #37 H14 #32 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H19 #37 H15 #33 2.442 0.077 0.231 -0.154 0.000 2.970 0.022
H20 #38 N2B #10 2.942 0.157 0.389 -0.232 0.000 3.667 0.028
H20 #38 C5B #13 2.923 0.127 0.343 -0.217 0.000 3.599 0.028
H20 #38 N1B #15 2.940 0.159 0.391 -0.233 0.000 3.667 0.028
H20 #38 C1B #17 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H20 #38 C2B #18 2.918 0.131 0.350 -0.219 0.000 3.599 0.028
H20 #38 H16 #34 2.315 0.195 0.413 -0.217 0.000 2.970 0.022
H21 #39 N2B #10 3.704 -0.028 0.024 -0.052 0.000 3.667 0.028
H21 #39 C3B #14 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028
H21 #39 N1B #15 3.002 0.107 0.310 -0.203 0.000 3.667 0.028
H21 #39 C2B #18 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028
H22 #40 N2B #10 3.009 0.102 0.302 -0.200 0.000 3.667 0.028
H22 #40 C5B #13 3.671 -0.028 0.022 -0.049 0.000 3.599 0.028
H22 #40 N1B #15 3.694 -0.028 0.025 -0.053 0.000 3.667 0.028
H23 #41 N2B #10 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028
H23 #41 P1B #12 4.122 -0.039 0.035 -0.074 0.000 4.087 0.039
H23 #41 N1B #15 3.405 -0.019 0.070 -0.090 0.000 3.667 0.028
H23 #41 H16 #34 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H23 #41 H17 #35 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H24 #42 P1 #1 3.015 0.754 1.315 -0.561 0.000 4.087 0.039
H24 #42 N1 #4 3.251 0.002 0.124 -0.122 0.000 3.667 0.028
H24 #42 C3 #5 2.953 0.104 0.307 -0.203 0.000 3.599 0.028
H24 #42 C4 #6 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028
H24 #42 N2B #10 2.912 0.187 0.434 -0.247 0.000 3.667 0.028
H24 #42 P1B #12 3.604 0.008 0.186 -0.178 0.000 4.087 0.039
H24 #42 C3B #14 3.893 -0.023 0.010 -0.034 0.000 3.599 0.028
H24 #42 N1B #15 2.839 0.277 0.568 -0.291 0.000 3.667 0.028
H24 #42 H6 #24 2.269 0.261 0.508 -0.247 0.000 2.970 0.022
H24 #42 H16 #34 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H24 #42 H17 #35 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H25 #43 P1 #1 3.732 -0.019 0.122 -0.142 0.000 4.087 0.039
H25 #43 N2 #7 3.768 -0.027 0.020 -0.046 0.000 3.667 0.028
H25 #43 C4B #11 2.830 0.221 0.488 -0.267 0.000 3.599 0.028
H25 #43 P1B #12 3.660 -0.006 0.155 -0.161 0.000 4.087 0.039
H25 #43 C5B #13 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H25 #43 C3B #14 2.569 0.800 1.296 -0.496 0.000 3.599 0.028
H25 #43 H14 #32 2.247 0.300 0.563 -0.263 0.000 2.970 0.022
H25 #43 H18 #36 2.606 0.008 0.109 -0.101 0.000 2.970 0.022
H25 #43 H23 #41 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H25 #43 H24 #42 2.398 0.108 0.281 -0.173 0.000 2.970 0.022
H26 #44 N2B #10 3.473 -0.024 0.055 -0.079 0.000 3.667 0.028
H26 #44 P1B #12 3.065 0.611 1.115 -0.505 0.000 4.087 0.039
H26 #44 C5B #13 2.914 0.134 0.355 -0.221 0.000 3.599 0.028
H26 #44 C3B #14 3.013 0.066 0.244 -0.178 0.000 3.599 0.028
H26 #44 C6B #16 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H26 #44 H16 #34 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022
H26 #44 H18 #36 2.849 -0.020 0.036 -0.057 0.000 2.970 0.022
H26 #44 H20 #38 2.327 0.180 0.389 -0.210 0.000 2.970 0.022
H26 #44 H23 #41 2.416 0.094 0.259 -0.165 0.000 2.970 0.022
H26 #44 H24 #42 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,5-DIBROMOTRICYCLO(6.2.1.0-2,7-)UNDECA-4,9-DIENE-3,6-DIONE 981051407
New Structure Name/Conformational Index: COMDIR
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 0 PI electrons
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR BR2 #2 BR O1 #3 O=CR O2 #4 O=CR
C1 #5 C=OR C2 #6 C=C C3 #7 C=C C4 #8 C=OR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 C=C
C9 #13 C=C C10 #14 CR C11 #15 CR H2 #16 HC
H7 #17 HC H10 #18 HC H5 #19 HC H8 #20 HC
H9 #21 HC H11 #22 HC H11_ #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 BR2 #2 13 O1 #3 7 O2 #4 7
C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 3
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 2
C9 #13 2 C10 #14 1 C11 #15 1 H2 #16 5
H7 #17 5 H10 #18 5 H5 #19 5 H8 #20 5
H9 #21 5 H11 #22 5 H11_ #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 BR2 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H2 #16 0.000
H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.000
H9 #21 0.000 H11 #22 0.000 H11_ #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.110 BR2 #2 -0.230 O1 #3 -0.570 O2 #4 -0.570
C1 #5 0.495 C2 #6 -0.136 C3 #7 0.124 C4 #8 0.495
C5 #9 0.061 C6 #10 0.291 C7 #11 0.138 C8 #12 -0.288
C9 #13 -0.288 C10 #14 0.138 C11 #15 0.000 H2 #16 0.150
H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.150
H9 #21 0.150 H11 #22 0.000 H11_ #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.29231
Bond Stretching 3.38117
Angle Bending 34.24153
Out-of-Plane Bending 0.04458
Stretch-Bend -0.91704
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.61663
Total Torsion -0.61663
Nonbonded
vdW Repulsion 53.24639
vdW Attraction -32.29845
Net vdW 20.94794
Electrostatic -10.78923
RMS gradient = 2.68E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C3 #7 13 2 0 1.873 1.854 0.019 0.084 3.413
BR2 #2 C6 #10 13 1 0 1.971 1.949 0.022 0.085 2.529
O1 #3 C1 #5 7 3 0 1.231 1.222 0.009 0.069 12.950
O2 #4 C4 #8 7 3 0 1.232 1.222 0.010 0.086 12.950
C1 #5 C2 #6 3 2 1 1.472 1.468 0.004 0.007 4.565
C1 #5 C6 #10 3 1 0 1.514 1.492 0.022 0.141 4.190
C2 #6 C3 #7 2 2 0 1.335 1.333 0.002 0.002 9.505
C2 #6 H2 #16 2 5 0 1.085 1.083 0.002 0.002 5.170
C3 #7 C4 #8 2 3 1 1.490 1.468 0.022 0.157 4.565
C4 #8 C5 #9 3 1 0 1.510 1.492 0.018 0.099 4.190
C5 #9 C6 #10 1 1 0 1.545 1.508 0.037 0.392 4.258
C5 #9 C10 #14 1 1 0 1.554 1.508 0.046 0.580 4.258
C5 #9 H5 #19 1 5 0 1.098 1.093 0.005 0.010 4.766
C6 #10 C7 #11 1 1 0 1.551 1.508 0.043 0.516 4.258
C7 #11 C8 #12 1 2 0 1.517 1.482 0.035 0.376 4.539
C7 #11 C11 #15 1 1 0 1.537 1.508 0.029 0.243 4.258
C7 #11 H7 #17 1 5 0 1.091 1.093 -0.002 0.001 4.766
C8 #12 C9 #13 2 2 0 1.341 1.333 0.008 0.040 9.505
C8 #12 H8 #20 2 5 0 1.081 1.083 -0.002 0.001 5.170
C9 #13 C10 #14 2 1 0 1.513 1.482 0.031 0.301 4.539
C9 #13 H9 #21 2 5 0 1.081 1.083 -0.002 0.001 5.170
C10 #14 C11 #15 1 1 0 1.533 1.508 0.025 0.176 4.258
C10 #14 H10 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766
C11 #15 H11 #22 1 5 0 1.098 1.093 0.005 0.009 4.766
C11 #15 H11_ #23 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.3812
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #5 C2 7 3 2 1 117.836 122.623 -4.787 0.486 0.936
O1 C1 #5 C6 7 3 1 0 122.950 124.410 -1.460 0.044 0.938
C2 C1 #5 C6 2 3 1 1 119.195 116.853 2.342 0.131 1.106
C1 C2 #6 C3 3 2 2 1 123.084 111.297 11.787 1.523 0.545
C1 C2 #6 H2 3 2 5 1 115.023 117.291 -2.268 0.056 0.487
C3 C2 #6 H2 2 2 5 0 121.865 121.004 0.861 0.009 0.535
BR1 C3 #7 C2 13 2 2 0 120.380 122.717 -2.337 0.105 0.867
BR1 C3 #7 C4 13 2 3 1 117.832 116.643 1.189 0.029 0.946
C2 C3 #7 C4 2 2 3 1 121.768 111.297 10.471 1.214 0.545
O2 C4 #8 C3 7 3 2 1 120.774 122.623 -1.849 0.071 0.936
O2 C4 #8 C5 7 3 1 0 119.707 124.410 -4.703 0.470 0.938
C3 C4 #8 C5 2 3 1 1 119.498 116.853 2.645 0.166 1.106
C4 C5 #9 C6 3 1 1 0 117.101 107.517 9.584 1.460 0.777
C4 C5 #9 C10 3 1 1 0 111.329 107.517 3.812 0.241 0.777
C4 C5 #9 H5 3 1 5 0 106.036 108.385 -2.349 0.080 0.650
C6 C5 #9 C10 1 1 1 0 102.485 109.608 -7.123 0.994 0.851
C6 C5 #9 H5 1 1 5 0 111.194 110.549 0.645 0.006 0.636
C10 C5 #9 H5 1 1 5 0 108.530 110.549 -2.019 0.058 0.636
BR2 C6 #10 C1 13 1 3 0 104.432 103.645 0.787 0.015 1.147
BR2 C6 #10 C5 13 1 1 0 109.750 106.820 2.930 0.199 1.078
BR2 C6 #10 C7 13 1 1 0 109.907 106.820 3.087 0.220 1.078
C1 C6 #10 C5 3 1 1 0 117.111 107.517 9.594 1.463 0.777
C1 C6 #10 C7 3 1 1 0 112.474 107.517 4.957 0.404 0.777
C5 C6 #10 C7 1 1 1 0 103.181 109.608 -6.427 0.805 0.851
C6 C7 #11 C8 1 1 2 0 107.890 109.445 -1.555 0.039 0.736
C6 C7 #11 C11 1 1 1 0 101.865 109.608 -7.743 1.179 0.851
C6 C7 #11 H7 1 1 5 0 117.555 110.549 7.006 0.651 0.636
C8 C7 #11 C11 2 1 1 0 97.703 109.445 -11.742 2.407 0.736
C8 C7 #11 H7 2 1 5 0 114.590 110.292 4.298 0.248 0.632
C11 C7 #11 H7 1 1 5 0 114.781 110.549 4.232 0.242 0.636
C7 C8 #12 C9 1 2 2 0 107.120 122.141 -15.021 3.672 0.672
C7 C8 #12 H8 1 2 5 0 125.703 120.108 5.595 0.294 0.446
C9 C8 #12 H8 2 2 5 0 127.127 121.004 6.123 0.421 0.535
C8 C9 #13 C10 2 2 1 0 107.275 122.141 -14.866 3.594 0.672
C8 C9 #13 H9 2 2 5 0 127.043 121.004 6.039 0.410 0.535
C10 C9 #13 H9 1 2 5 0 125.679 120.108 5.571 0.292 0.446
C5 C10 #14 C9 1 1 2 0 109.744 109.445 0.299 0.001 0.736
C5 C10 #14 C11 1 1 1 0 100.710 109.608 -8.898 1.569 0.851
C5 C10 #14 H10 1 1 5 0 116.209 110.549 5.660 0.429 0.636
C9 C10 #14 C11 2 1 1 0 98.294 109.445 -11.151 2.162 0.736
C9 C10 #14 H10 2 1 5 0 114.709 110.292 4.417 0.262 0.632
C11 C10 #14 H10 1 1 5 0 114.954 110.549 4.405 0.262 0.636
C7 C11 #15 C10 1 1 1 0 93.561 109.608 -16.047 5.342 0.851
C7 C11 #15 H11 1 1 5 0 113.415 110.549 2.866 0.112 0.636
C7 C11 #15 H11_ 1 1 5 0 114.186 110.549 3.637 0.180 0.636
C10 C11 #15 H11 1 1 5 0 113.495 110.549 2.946 0.119 0.636
C10 C11 #15 H11_ 1 1 5 0 113.298 110.549 2.749 0.103 0.636
H11 C11 #15 H11_ 5 1 5 0 108.450 108.836 -0.386 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 34.2415
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #5 C2 7 3 2 1 117.836 -4.787 0.009 -0.083 0.794
C2 C1 #5 O1 2 3 7 1 117.836 -4.787 0.004 -0.012 0.214
O1 C1 #5 C6 7 3 1 0 122.950 -1.460 0.009 -0.027 0.856
C6 C1 #5 O1 1 3 7 0 122.950 -1.460 0.022 -0.012 0.154
C2 C1 #5 C6 2 3 1 2 119.195 2.342 0.004 0.011 0.409
C6 C1 #5 C2 1 3 2 2 119.195 2.342 0.022 0.032 0.246
C1 C2 #6 C3 3 2 2 2 123.084 11.787 0.004 0.015 0.112
C3 C2 #6 C1 2 2 3 2 123.084 11.787 0.002 0.009 0.155
C1 C2 #6 H2 3 2 5 1 115.023 -2.268 0.004 -0.007 0.264
H2 C2 #6 C1 5 2 3 1 115.023 -2.268 0.002 -0.002 0.156
C3 C2 #6 H2 2 2 5 0 121.865 0.861 0.002 0.001 0.207
H2 C2 #6 C3 5 2 2 0 121.865 0.861 0.002 0.001 0.157
BR1 C3 #7 C2 13 2 2 0 120.380 -2.337 0.019 -0.055 0.500
C2 C3 #7 BR1 2 2 13 0 120.380 -2.337 0.002 -0.003 0.300
BR1 C3 #7 C4 13 2 3 1 117.832 1.189 0.019 0.028 0.500
C4 C3 #7 BR1 3 2 13 1 117.832 1.189 0.022 0.020 0.300
C2 C3 #7 C4 2 2 3 2 121.768 10.471 0.002 0.008 0.155
C4 C3 #7 C2 3 2 2 2 121.768 10.471 0.022 0.066 0.112
O2 C4 #8 C3 7 3 2 1 120.774 -1.849 0.010 -0.036 0.794
C3 C4 #8 O2 2 3 7 1 120.774 -1.849 0.022 -0.022 0.214
O2 C4 #8 C5 7 3 1 0 119.707 -4.703 0.010 -0.098 0.856
C5 C4 #8 O2 1 3 7 0 119.707 -4.703 0.018 -0.034 0.154
C3 C4 #8 C5 2 3 1 2 119.498 2.645 0.022 0.061 0.409
C5 C4 #8 C3 1 3 2 2 119.498 2.645 0.018 0.030 0.246
C4 C5 #9 C6 3 1 1 0 117.101 9.584 0.018 0.041 0.092
C6 C5 #9 C4 1 1 3 0 117.101 9.584 0.037 0.189 0.211
C4 C5 #9 C10 3 1 1 0 111.329 3.812 0.018 0.016 0.092
C10 C5 #9 C4 1 1 3 0 111.329 3.812 0.046 0.092 0.211
C4 C5 #9 H5 3 1 5 0 106.036 -2.349 0.018 -0.017 0.157
H5 C5 #9 C4 5 1 3 0 106.036 -2.349 0.005 -0.004 0.115
C6 C5 #9 C10 1 1 1 0 102.485 -7.123 0.037 -0.137 0.206
C10 C5 #9 C6 1 1 1 0 102.485 -7.123 0.046 -0.168 0.206
C6 C5 #9 H5 1 1 5 0 111.194 0.645 0.037 0.014 0.227
H5 C5 #9 C6 5 1 1 0 111.194 0.645 0.005 0.001 0.070
C10 C5 #9 H5 1 1 5 0 108.530 -2.019 0.046 -0.052 0.227
H5 C5 #9 C10 5 1 1 0 108.530 -2.019 0.005 -0.002 0.070
BR2 C6 #10 C1 13 1 3 0 104.432 0.787 0.022 0.022 0.500
C1 C6 #10 BR2 3 1 13 0 104.432 0.787 0.022 0.013 0.300
BR2 C6 #10 C5 13 1 1 0 109.750 2.930 0.022 0.081 0.500
C5 C6 #10 BR2 1 1 13 0 109.750 2.930 0.037 0.082 0.300
BR2 C6 #10 C7 13 1 1 0 109.907 3.087 0.022 0.085 0.500
C7 C6 #10 BR2 1 1 13 0 109.907 3.087 0.043 0.100 0.300
C1 C6 #10 C5 3 1 1 0 117.111 9.594 0.022 0.049 0.092
C5 C6 #10 C1 1 1 3 0 117.111 9.594 0.037 0.189 0.211
C1 C6 #10 C7 3 1 1 0 112.474 4.957 0.022 0.025 0.092
C7 C6 #10 C1 1 1 3 0 112.474 4.957 0.043 0.112 0.211
C5 C6 #10 C7 1 1 1 0 103.181 -6.427 0.037 -0.123 0.206
C7 C6 #10 C5 1 1 1 0 103.181 -6.427 0.043 -0.142 0.206
C6 C7 #11 C8 1 1 2 0 107.890 -1.555 0.043 -0.023 0.136
C8 C7 #11 C6 2 1 1 0 107.890 -1.555 0.035 -0.027 0.197
C6 C7 #11 C11 1 1 1 0 101.865 -7.743 0.043 -0.171 0.206
C11 C7 #11 C6 1 1 1 0 101.865 -7.743 0.029 -0.116 0.206
C6 C7 #11 H7 1 1 5 0 117.555 7.006 0.043 0.171 0.227
H7 C7 #11 C6 5 1 1 0 117.555 7.006 -0.002 -0.002 0.070
C8 C7 #11 C11 2 1 1 0 97.703 -11.742 0.035 -0.204 0.197
C11 C7 #11 C8 1 1 2 0 97.703 -11.742 0.029 -0.116 0.136
C8 C7 #11 H7 2 1 5 0 114.590 4.298 0.035 0.089 0.234
H7 C7 #11 C8 5 1 2 0 114.590 4.298 -0.002 -0.002 0.088
C11 C7 #11 H7 1 1 5 0 114.781 4.232 0.029 0.070 0.227
H7 C7 #11 C11 5 1 1 0 114.781 4.232 -0.002 -0.001 0.070
C7 C8 #12 C9 1 2 2 0 107.120 -15.021 0.035 -0.269 0.203
C9 C8 #12 C7 2 2 1 0 107.120 -15.021 0.008 -0.060 0.207
C7 C8 #12 H8 1 2 5 0 125.703 5.595 0.035 0.106 0.215
H8 C8 #12 C7 5 2 1 0 125.703 5.595 -0.002 -0.003 0.128
C9 C8 #12 H8 2 2 5 0 127.127 6.123 0.008 0.024 0.207
H8 C8 #12 C9 5 2 2 0 127.127 6.123 -0.002 -0.004 0.157
C8 C9 #13 C10 2 2 1 0 107.275 -14.866 0.008 -0.059 0.207
C10 C9 #13 C8 1 2 2 0 107.275 -14.866 0.031 -0.237 0.203
C8 C9 #13 H9 2 2 5 0 127.043 6.039 0.008 0.024 0.207
H9 C9 #13 C8 5 2 2 0 127.043 6.039 -0.002 -0.004 0.157
C10 C9 #13 H9 1 2 5 0 125.679 5.571 0.031 0.094 0.215
H9 C9 #13 C10 5 2 1 0 125.679 5.571 -0.002 -0.003 0.128
C5 C10 #14 C9 1 1 2 0 109.744 0.299 0.046 0.005 0.136
C9 C10 #14 C5 2 1 1 0 109.744 0.299 0.031 0.005 0.197
C5 C10 #14 C11 1 1 1 0 100.710 -8.898 0.046 -0.210 0.206
C11 C10 #14 C5 1 1 1 0 100.710 -8.898 0.025 -0.113 0.206
C5 C10 #14 H10 1 1 5 0 116.209 5.660 0.046 0.147 0.227
H10 C10 #14 C5 5 1 1 0 116.209 5.660 -0.002 -0.002 0.070
C9 C10 #14 C11 2 1 1 0 98.294 -11.151 0.031 -0.173 0.197
C11 C10 #14 C9 1 1 2 0 98.294 -11.151 0.025 -0.094 0.136
C9 C10 #14 H10 2 1 5 0 114.709 4.417 0.031 0.081 0.234
H10 C10 #14 C9 5 1 2 0 114.709 4.417 -0.002 -0.002 0.088
C11 C10 #14 H10 1 1 5 0 114.954 4.405 0.025 0.062 0.227
H10 C10 #14 C11 5 1 1 0 114.954 4.405 -0.002 -0.001 0.070
C7 C11 #15 C10 1 1 1 0 93.561 -16.047 0.029 -0.241 0.206
C10 C11 #15 C7 1 1 1 0 93.561 -16.047 0.025 -0.204 0.206
C7 C11 #15 H11 1 1 5 0 113.415 2.866 0.029 0.047 0.227
H11 C11 #15 C7 5 1 1 0 113.415 2.866 0.005 0.003 0.070
C7 C11 #15 H11_ 1 1 5 0 114.186 3.637 0.029 0.060 0.227
H11_ C11 #15 C7 5 1 1 0 114.186 3.637 0.002 0.001 0.070
C10 C11 #15 H11 1 1 5 0 113.495 2.946 0.025 0.041 0.227
H11 C11 #15 C10 5 1 1 0 113.495 2.946 0.005 0.003 0.070
C10 C11 #15 H11_ 1 1 5 0 113.298 2.749 0.025 0.038 0.227
H11_ C11 #15 C10 5 1 1 0 113.298 2.749 0.002 0.001 0.070
H11 C11 #15 H11_ 5 1 5 0 108.450 -0.386 0.005 -0.001 0.115
H11_ C11 #15 H11 5 1 5 0 108.450 -0.386 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9170
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 C6 #10 7 3 2 1 -1.325 0.005 0.138
O1 C1 C6 C2 #6 7 3 1 2 1.396 0.006 0.138
C2 C1 C6 O1 #3 2 3 1 7 -1.342 0.005 0.138
C1 C2 C3 H2 #16 3 2 2 5 -1.697 0.001 0.012
C1 C2 H2 C3 #7 3 2 5 2 1.569 0.001 0.012
C3 C2 H2 C1 #5 2 2 5 3 -1.674 0.001 0.012
BR1 C3 C2 C4 #8 13 2 2 3 -1.396 0.001 0.020
BR1 C3 C4 C2 #6 13 2 3 2 1.362 0.001 0.020
C2 C3 C4 BR1 #1 2 2 3 13 -1.417 0.001 0.020
O2 C4 C3 C5 #9 7 3 2 1 1.446 0.006 0.138
O2 C4 C5 C3 #7 7 3 1 2 -1.431 0.006 0.138
C3 C4 C5 O2 #4 2 3 1 7 1.428 0.006 0.138
C7 C8 C9 H8 #20 1 2 2 5 1.977 0.001 0.013
C7 C8 H8 C9 #13 1 2 5 2 -2.327 0.002 0.013
C9 C8 H8 C7 #11 2 2 5 1 2.370 0.002 0.013
C8 C9 C10 H9 #21 2 2 1 5 0.508 0.000 0.013
C8 C9 H9 C10 #14 2 2 5 1 -0.608 0.000 0.013
C10 C9 H9 C8 #12 1 2 5 2 0.597 0.000 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0446
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C3 #7 C2 #6 C1 13 2 2 3 0 178.498 0.008 0.000 12.000 0.000
BR1 C3 #7 C2 #6 H2 13 2 2 5 0 0.497 0.001 0.000 12.000 0.000
BR1 C3 #7 C4 #8 O2 13 2 3 7 1 -8.766 0.058 0.000 2.500 0.000
BR1 C3 #7 C4 #8 C5 13 2 3 1 1 169.572 0.082 0.000 2.500 0.000
BR2 C6 #10 C1 #5 O1 13 1 3 7 0 -69.927 0.379 0.000 0.400 0.400
BR2 C6 #10 C1 #5 C2 13 1 3 2 2 108.474 0.769 0.000 0.500 0.350
BR2 C6 #10 C5 #9 C4 13 1 1 3 0 -116.940 0.298 0.000 0.000 0.300
BR2 C6 #10 C5 #9 C10 13 1 1 1 0 120.933 0.300 0.000 0.000 0.300
BR2 C6 #10 C5 #9 H5 13 1 1 5 0 5.150 0.295 0.000 0.000 0.300
BR2 C6 #10 C7 #11 C8 13 1 1 2 0 173.603 0.008 0.000 0.000 0.300
BR2 C6 #10 C7 #11 C11 13 1 1 1 0 -84.173 0.105 0.000 0.000 0.300
BR2 C6 #10 C7 #11 H7 13 1 1 5 0 42.178 0.061 0.000 0.000 0.300
O1 C1 #5 C2 #6 C3 7 3 2 2 1 -168.759 0.079 0.362 1.978 0.000
O1 C1 #5 C2 #6 H2 7 3 2 5 1 9.368 0.054 0.000 2.046 0.000
O1 C1 #5 C6 #10 C5 7 3 1 1 0 168.488 0.042 0.825 0.139 0.325
O1 C1 #5 C6 #10 C7 7 3 1 1 0 49.213 0.787 0.825 0.139 0.325
O2 C4 #8 C3 #7 C2 7 3 2 2 1 169.631 0.067 0.362 1.978 0.000
O2 C4 #8 C5 #9 C6 7 3 1 1 0 -171.264 0.025 0.825 0.139 0.325
O2 C4 #8 C5 #9 C10 7 3 1 1 0 -53.843 0.755 0.825 0.139 0.325
O2 C4 #8 C5 #9 H5 7 3 1 5 0 64.010 -0.660 0.659 -1.407 0.308
C1 C2 #6 C3 #7 C4 3 2 2 3 0 0.141 0.000 0.000 12.000 0.000
C1 C6 #10 C5 #9 C4 3 1 1 3 0 1.831 -0.694 0.443 0.000 -1.140
C1 C6 #10 C5 #9 C10 3 1 1 1 0 -120.296 0.043 0.066 -0.156 0.143
C1 C6 #10 C5 #9 H5 3 1 1 5 0 123.921 -0.017 -0.256 0.058 0.000
C1 C6 #10 C7 #11 C8 3 1 1 2 0 57.712 0.001 0.000 0.000 0.300
C1 C6 #10 C7 #11 C11 3 1 1 1 0 159.936 0.020 0.066 -0.156 0.143
C1 C6 #10 C7 #11 H7 3 1 1 5 0 -73.713 -0.110 -0.256 0.058 0.000
C2 C1 #5 C6 #10 C5 2 3 1 1 2 -13.111 0.336 0.000 0.500 0.350
C2 C1 #5 C6 #10 C7 2 3 1 1 2 -132.387 0.587 0.000 0.500 0.350
C2 C3 #7 C4 #8 C5 2 2 3 1 1 -12.031 -0.694 -0.325 1.553 -0.487
C3 C2 #6 C1 #5 C6 2 2 3 1 1 12.759 -0.680 -0.325 1.553 -0.487
C3 C4 #8 C5 #9 C6 2 3 1 1 2 10.380 0.341 0.000 0.500 0.350
C3 C4 #8 C5 #9 C10 2 3 1 1 2 127.801 0.648 0.000 0.500 0.350
C3 C4 #8 C5 #9 H5 2 3 1 5 2 -114.346 0.112 0.000 0.000 0.115
C4 C3 #7 C2 #6 H2 3 2 2 5 0 -177.861 0.017 0.000 12.000 0.000
C4 C5 #9 C6 #10 C7 3 1 1 1 0 125.953 0.051 0.066 -0.156 0.143
C4 C5 #9 C10 #14 C9 3 1 1 2 0 -62.347 0.001 0.000 0.000 0.300
C4 C5 #9 C10 #14 C11 3 1 1 1 0 -165.283 0.011 0.066 -0.156 0.143
C4 C5 #9 C10 #14 H10 3 1 1 5 0 69.850 -0.121 -0.256 0.058 0.000
C5 C6 #10 C7 #11 C8 1 1 1 2 0 -69.401 0.219 -0.295 0.438 0.584
C5 C6 #10 C7 #11 C11 1 1 1 1 5 32.823 0.452 0.144 -0.547 1.126
C5 C6 #10 C7 #11 H7 1 1 1 5 0 159.174 0.012 0.639 -0.630 0.264
C5 C10 #14 C9 #13 C8 1 1 2 2 0 -70.013 -0.132 -0.494 0.274 -0.630
C5 C10 #14 C9 #13 H9 1 1 2 5 0 109.362 0.356 0.075 0.000 0.358
C5 C10 #14 C11 #15 C7 1 1 1 1 5 58.140 -0.282 0.144 -0.547 1.126
C5 C10 #14 C11 #15 H11 1 1 1 5 0 175.606 0.001 0.639 -0.630 0.264
C5 C10 #14 C11 #15 H11_ 1 1 1 5 0 -60.137 0.005 0.639 -0.630 0.264
C6 C1 #5 C2 #6 H2 1 3 2 5 1 -169.114 0.060 0.213 1.728 -0.042
C6 C5 #9 C10 #14 C9 1 1 1 2 0 63.623 0.144 -0.295 0.438 0.584
C6 C5 #9 C10 #14 C11 1 1 1 1 5 -39.314 0.207 0.144 -0.547 1.126
C6 C5 #9 C10 #14 H10 1 1 1 5 0 -164.180 0.008 0.639 -0.630 0.264
C6 C7 #11 C8 #12 C9 1 1 2 2 0 68.701 -0.131 -0.494 0.274 -0.630
C6 C7 #11 C8 #12 H8 1 1 2 5 0 -108.864 0.354 0.075 0.000 0.358
C6 C7 #11 C11 #15 C10 1 1 1 1 5 -55.784 -0.248 0.144 -0.547 1.126
C6 C7 #11 C11 #15 H11 1 1 1 5 0 -173.316 0.002 0.639 -0.630 0.264
C6 C7 #11 C11 #15 H11_ 1 1 1 5 0 61.756 -0.018 0.639 -0.630 0.264
C7 C6 #10 C5 #9 C10 1 1 1 1 5 3.827 1.256 0.144 -0.547 1.126
C7 C6 #10 C5 #9 H5 1 1 1 5 0 -111.956 -0.089 0.639 -0.630 0.264
C7 C8 #12 C9 #13 C10 1 2 2 1 5 1.270 0.006 0.000 12.000 0.000
C7 C8 #12 C9 #13 H9 1 2 2 5 0 -178.093 0.013 0.000 12.000 0.000
C7 C11 #15 C10 #14 C9 1 1 1 2 5 -53.884 -0.325 0.200 -0.800 1.500
C7 C11 #15 C10 #14 H10 1 1 1 5 0 -176.144 0.001 0.639 -0.630 0.264
C8 C7 #11 C11 #15 C10 2 1 1 1 5 54.409 -0.339 0.200 -0.800 1.500
C8 C7 #11 C11 #15 H11 2 1 1 5 0 -63.123 -0.093 0.321 -0.411 0.144
C8 C7 #11 C11 #15 H11_ 2 1 1 5 0 171.948 0.000 0.321 -0.411 0.144
C8 C9 #13 C10 #14 C11 2 2 1 1 5 34.575 -0.248 0.000 0.000 -0.650
C8 C9 #13 C10 #14 H10 2 2 1 5 0 157.013 -0.214 0.501 -0.410 -0.535
C9 C8 #12 C7 #11 C11 2 2 1 1 5 -36.468 -0.217 0.000 0.000 -0.650
C9 C8 #12 C7 #11 H7 2 2 1 5 0 -158.275 -0.194 0.501 -0.410 -0.535
C9 C10 #14 C5 #9 H5 2 1 1 5 0 -178.684 0.000 0.321 -0.411 0.144
C9 C10 #14 C11 #15 H11 2 1 1 5 0 63.581 -0.096 0.321 -0.411 0.144
C9 C10 #14 C11 #15 H11_ 2 1 1 5 0 -172.161 0.000 0.321 -0.411 0.144
C10 C9 #13 C8 #12 H8 1 2 2 5 0 178.790 0.005 0.000 12.000 0.000
C10 C11 #15 C7 #11 H7 1 1 1 5 0 176.073 0.001 0.639 -0.630 0.264
C11 C7 #11 C8 #12 H8 1 1 2 5 0 145.967 0.223 0.075 0.000 0.358
C11 C10 #14 C5 #9 H5 1 1 1 5 0 78.380 -0.164 0.639 -0.630 0.264
C11 C10 #14 C9 #13 H9 1 1 2 5 0 -146.051 0.222 0.075 0.000 0.358
H7 C7 #11 C8 #12 H8 5 1 2 5 0 24.160 -0.403 -0.523 -0.228 0.208
H7 C7 #11 C11 #15 H11 5 1 1 5 0 58.541 -0.792 0.284 -1.386 0.314
H7 C7 #11 C11 #15 H11_ 5 1 1 5 0 -66.388 -0.956 0.284 -1.386 0.314
H10 C10 #14 C5 #9 H5 5 1 1 5 0 -46.486 -0.451 0.284 -1.386 0.314
H10 C10 #14 C9 #13 H9 5 1 2 5 0 -23.612 -0.400 -0.523 -0.228 0.208
H10 C10 #14 C11 #15 H11 5 1 1 5 0 -58.679 -0.795 0.284 -1.386 0.314
H10 C10 #14 C11 #15 H11_ 5 1 1 5 0 65.579 -0.942 0.284 -1.386 0.314
H8 C8 #12 C9 #13 H9 5 2 2 5 0 -0.573 0.001 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.6166
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
10.159 20.948 53.246 -32.298 -10.789 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 BR2 #2 3.242 0.691 1.797 -1.106 9.918 4.013 0.138
O2 #4 BR1 #1 3.061 1.717 3.318 -1.601 5.020 4.013 0.138
C1 #5 BR1 #1 4.200 -0.157 0.146 -0.302 -3.188 4.175 0.157
C1 #5 O2 #4 4.145 -0.052 0.020 -0.071 -22.318 3.776 0.066
C2 #6 BR2 #2 3.777 0.016 0.729 -0.713 2.029 4.265 0.162
C2 #6 O2 #4 3.570 -0.029 0.194 -0.223 5.318 3.916 0.061
C3 #7 BR2 #2 4.256 -0.162 0.166 -0.328 -2.207 4.265 0.162
C3 #7 O1 #3 3.540 -0.020 0.215 -0.235 -4.920 3.916 0.061
C4 #8 BR2 #2 3.989 -0.144 0.280 -0.423 -7.014 4.175 0.157
C4 #8 O1 #3 4.139 -0.052 0.020 -0.072 -22.349 3.776 0.066
C4 #8 C1 #5 2.924 1.392 2.396 -1.004 20.489 3.984 0.068
C5 #9 BR1 #1 4.291 -0.149 0.103 -0.253 -0.385 4.157 0.156
C5 #9 O1 #3 3.752 -0.067 0.065 -0.132 -2.277 3.747 0.067
C5 #9 C2 #6 2.954 1.587 2.653 -1.066 -0.686 4.075 0.067
C6 #10 BR1 #1 4.829 -0.094 0.022 -0.116 -2.179 4.157 0.156
C6 #10 O2 #4 3.732 -0.067 0.070 -0.137 -10.924 3.747 0.067
C6 #10 C3 #7 2.959 1.552 2.605 -1.054 2.996 4.075 0.067
C7 #11 O1 #3 2.982 0.431 1.016 -0.585 -6.470 3.747 0.067
C7 #11 C2 #6 3.764 -0.043 0.180 -0.223 -1.224 4.075 0.067
C7 #11 C3 #7 4.161 -0.065 0.051 -0.116 1.356 4.075 0.067
C7 #11 C4 #8 3.628 -0.037 0.204 -0.240 4.628 3.961 0.068
C8 #12 BR2 #2 4.250 -0.162 0.169 -0.331 3.839 4.265 0.162
C8 #12 O1 #3 3.352 0.075 0.410 -0.335 16.034 3.916 0.061
C8 #12 O2 #4 4.403 -0.043 0.013 -0.056 12.249 3.916 0.061
C8 #12 C1 #5 2.936 1.810 2.960 -1.149 -11.888 4.095 0.067
C8 #12 C2 #6 3.804 -0.027 0.229 -0.256 3.367 4.193 0.068
C8 #12 C3 #7 4.077 -0.066 0.097 -0.163 -2.885 4.193 0.068
C8 #12 C4 #8 3.624 0.008 0.305 -0.297 -12.883 4.095 0.067
C8 #12 C5 #9 2.904 1.931 3.119 -1.188 -1.482 4.075 0.067
C9 #13 BR2 #2 4.694 -0.126 0.047 -0.172 4.640 4.265 0.162
C9 #13 O1 #3 4.256 -0.050 0.021 -0.070 12.669 3.916 0.061
C9 #13 O2 #4 3.458 0.011 0.285 -0.274 15.552 3.916 0.061
C9 #13 C1 #5 3.506 0.082 0.450 -0.367 -13.310 4.095 0.067
C9 #13 C2 #6 3.987 -0.060 0.128 -0.188 3.215 4.193 0.068
C9 #13 C3 #7 3.804 -0.027 0.229 -0.256 -3.089 4.193 0.068
C9 #13 C4 #8 2.997 1.421 2.429 -1.008 -11.651 4.095 0.067
C9 #13 C6 #10 2.855 2.333 3.657 -1.325 -7.191 4.075 0.067
C10 #14 BR2 #2 3.889 -0.120 0.361 -0.481 -2.010 4.157 0.156
C10 #14 O2 #4 2.937 0.552 1.198 -0.646 -6.568 3.747 0.067
C10 #14 C1 #5 3.576 -0.021 0.243 -0.264 4.695 3.961 0.068
C10 #14 C2 #6 4.097 -0.066 0.062 -0.128 -1.501 4.075 0.067
C10 #14 C3 #7 3.738 -0.037 0.196 -0.234 1.130 4.075 0.067
C11 #15 BR2 #2 3.402 0.608 1.754 -1.146 0.000 4.157 0.156
C11 #15 C1 #5 3.762 -0.060 0.130 -0.190 0.000 3.961 0.068
C11 #15 C4 #8 3.748 -0.058 0.136 -0.194 0.000 3.961 0.068
H2 #16 BR1 #1 2.938 0.804 1.490 -0.686 -1.375 3.900 0.055
H2 #16 O1 #3 2.514 0.419 0.824 -0.405 -8.305 3.280 0.036
H2 #16 C4 #8 3.470 -0.025 0.049 -0.074 5.250 3.633 0.027
H2 #16 C6 #10 3.521 -0.028 0.037 -0.065 3.044 3.599 0.028
H7 #17 BR2 #2 3.025 0.535 1.105 -0.570 0.000 3.900 0.055
H7 #17 O1 #3 3.029 -0.023 0.098 -0.121 0.000 3.280 0.036
H7 #17 C1 #5 3.012 0.081 0.267 -0.185 0.000 3.633 0.027
H7 #17 C5 #9 3.423 -0.025 0.053 -0.078 0.000 3.599 0.028
H7 #17 C9 #13 3.254 0.028 0.162 -0.133 0.000 3.793 0.025
H7 #17 C10 #14 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028
H10 #18 O2 #4 2.901 0.005 0.166 -0.161 0.000 3.280 0.036
H10 #18 C4 #8 2.944 0.129 0.344 -0.215 0.000 3.633 0.027
H10 #18 C6 #10 3.419 -0.025 0.054 -0.078 0.000 3.599 0.028
H10 #18 C7 #11 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028
H10 #18 C8 #12 3.250 0.030 0.164 -0.134 0.000 3.793 0.025
H5 #19 BR2 #2 2.740 1.861 2.932 -1.071 0.000 3.900 0.055
H5 #19 O2 #4 2.673 0.153 0.426 -0.273 0.000 3.280 0.036
H5 #19 C1 #5 3.367 -0.019 0.072 -0.090 0.000 3.633 0.027
H5 #19 C2 #6 3.675 -0.024 0.037 -0.060 0.000 3.793 0.025
H5 #19 C3 #7 3.228 0.037 0.178 -0.140 0.000 3.793 0.025
H5 #19 C7 #11 3.124 0.020 0.161 -0.141 0.000 3.599 0.028
H5 #19 C8 #12 3.873 -0.024 0.019 -0.043 0.000 3.793 0.025
H5 #19 C9 #13 3.451 -0.011 0.080 -0.091 0.000 3.793 0.025
H5 #19 C11 #15 2.740 0.358 0.687 -0.329 0.000 3.599 0.028
H5 #19 H10 #18 2.515 0.038 0.165 -0.127 0.000 2.970 0.022
H8 #20 O1 #3 3.391 -0.035 0.024 -0.058 -8.252 3.280 0.036
H8 #20 C1 #5 3.309 -0.013 0.088 -0.101 7.335 3.633 0.027
H8 #20 C5 #9 3.883 -0.024 0.010 -0.034 0.773 3.599 0.028
H8 #20 C6 #10 3.267 -0.011 0.094 -0.105 3.277 3.599 0.028
H8 #20 C10 #14 3.360 -0.021 0.067 -0.088 1.514 3.599 0.028
H8 #20 C11 #15 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H8 #20 H7 #17 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H9 #21 O2 #4 3.545 -0.030 0.013 -0.043 -7.897 3.280 0.036
H9 #21 C4 #8 3.376 -0.019 0.069 -0.089 7.191 3.633 0.027
H9 #21 C5 #9 3.299 -0.016 0.084 -0.099 0.680 3.599 0.028
H9 #21 C6 #10 3.826 -0.025 0.013 -0.038 3.739 3.599 0.028
H9 #21 C7 #11 3.361 -0.021 0.066 -0.088 1.514 3.599 0.028
H9 #21 C11 #15 3.298 -0.015 0.084 -0.099 0.000 3.599 0.028
H9 #21 H10 #18 2.630 0.002 0.097 -0.095 0.000 2.970 0.022
H9 #21 H8 #20 2.645 -0.001 0.091 -0.092 2.080 2.970 0.022
H11 #22 BR2 #2 4.384 -0.039 0.012 -0.051 0.000 3.900 0.055
H11 #22 C5 #9 3.393 -0.023 0.059 -0.082 0.000 3.599 0.028
H11 #22 C6 #10 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H11 #22 C8 #12 2.578 1.184 1.778 -0.593 0.000 3.793 0.025
H11 #22 C9 #13 2.589 1.131 1.707 -0.577 0.000 3.793 0.025
H11 #22 H7 #17 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H11 #22 H10 #18 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H11_ #23 BR2 #2 3.010 0.576 1.164 -0.588 0.000 3.900 0.055
H11_ #23 C5 #9 2.626 0.619 1.050 -0.431 0.000 3.599 0.028
H11_ #23 C6 #10 2.679 0.482 0.862 -0.380 0.000 3.599 0.028
H11_ #23 C8 #12 3.320 0.011 0.128 -0.117 0.000 3.793 0.025
H11_ #23 C9 #13 3.318 0.011 0.129 -0.118 0.000 3.793 0.025
H11_ #23 H7 #17 2.675 -0.006 0.080 -0.085 0.000 2.970 0.022
H11_ #23 H10 #18 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022
H11_ #23 H5 #19 2.543 0.026 0.145 -0.118 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(1SR,5SR,6SR)-4-OXO-3-OXABICYCLO(3.2.0)HEPTANE-6-CARBONITRI 981051407
New Structure Name/Conformational Index: COMKAQ
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON O OR S 3
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 COO O1 #2 O=CO O2 #3 OC=O C2 #4 CR
C3 #5 CR4R C4 #6 CR4R C5 #7 CR4R C6 #8 CR4R
C7 #9 CSP N1 #10 NSP H1 #11 HC H2 #12 HC
H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 O1 #2 7 O2 #3 6 C2 #4 1
C3 #5 20 C4 #6 20 C5 #7 20 C6 #8 20
C7 #9 4 N1 #10 42 H1 #11 5 H2 #12 5
H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 N1 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.667 O1 #2 -0.570 O2 #3 -0.430 C2 #4 0.280
C3 #5 0.000 C4 #6 0.000 C5 #7 0.181 C6 #8 0.053
C7 #9 0.376 N1 #10 -0.557 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -7.61770
Bond Stretching 0.66427
Angle Bending 6.85889
Out-of-Plane Bending 0.00040
Stretch-Bend -0.41034
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 7.26129
Total Torsion 7.26129
Nonbonded
vdW Repulsion 15.51738
vdW Attraction -11.23131
Net vdW 4.28607
Electrostatic -26.27828
RMS gradient = 2.20E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #2 3 7 0 1.222 1.222 0.000 0.000 12.950
C1 #1 O2 #3 3 6 0 1.367 1.355 0.012 0.062 5.801
C1 #1 C6 #8 3 20 0 1.540 1.530 0.010 0.022 3.298
O2 #3 C2 #4 6 1 0 1.438 1.418 0.020 0.146 5.047
C2 #4 C3 #5 1 20 0 1.519 1.504 0.015 0.074 4.650
C2 #4 H1 #11 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #4 H2 #12 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 C4 #6 20 20 0 1.547 1.526 0.021 0.112 3.663
C3 #5 C6 #8 20 20 0 1.535 1.526 0.009 0.023 3.663
C3 #5 H3 #13 20 5 0 1.095 1.093 0.002 0.001 4.852
C4 #6 C5 #7 20 20 0 1.546 1.526 0.020 0.098 3.663
C4 #6 H4 #14 20 5 0 1.094 1.093 0.001 0.001 4.852
C4 #6 H5 #15 20 5 0 1.097 1.093 0.004 0.006 4.852
C5 #7 C6 #8 20 20 0 1.543 1.526 0.017 0.071 3.663
C5 #7 C7 #9 20 4 0 1.445 1.436 0.009 0.028 5.178
C5 #7 H6 #16 20 5 0 1.099 1.093 0.006 0.015 4.852
C6 #8 H7 #17 20 5 0 1.097 1.093 0.004 0.005 4.852
C7 #9 N1 #10 4 42 0 1.159 1.160 -0.001 0.000 16.582
TOTAL BOND STRAIN ENERGY = 0.6643
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 123.018 124.425 -1.407 0.051 1.155
O1 C1 #1 C6 7 3 20 0 128.237 129.492 -1.255 0.025 0.713
O2 C1 #1 C6 6 3 20 0 108.745 113.581 -4.836 0.627 1.182
C1 O2 #3 C2 3 6 1 0 110.458 108.055 2.403 0.115 0.923
O2 C2 #4 C3 6 1 20 0 109.169 108.202 0.967 0.026 1.293
O2 C2 #4 H1 6 1 5 0 107.550 108.577 -1.027 0.018 0.781
O2 C2 #4 H2 6 1 5 0 108.892 108.577 0.315 0.002 0.781
C3 C2 #4 H1 20 1 5 0 111.144 111.000 0.144 0.000 0.706
C3 C2 #4 H2 20 1 5 0 111.677 111.000 0.677 0.007 0.706
H1 C2 #4 H2 5 1 5 0 108.296 108.836 -0.540 0.003 0.516
C2 C3 #5 C4 1 20 20 0 117.438 113.313 4.125 0.182 0.502
C2 C3 #5 C6 1 20 20 0 101.966 113.313 -11.347 1.529 0.502
C2 C3 #5 H3 1 20 5 0 115.766 114.057 1.709 0.026 0.417
C4 C3 #5 C6 20 20 20 4 88.269 90.294 -2.025 0.105 1.149
C4 C3 #5 H3 20 20 5 0 114.149 113.940 0.209 0.001 0.564
C6 C3 #5 H3 20 20 5 0 115.326 113.940 1.386 0.024 0.564
C3 C4 #6 C5 20 20 20 4 88.276 90.294 -2.018 0.104 1.149
C3 C4 #6 H4 20 20 5 0 114.895 113.940 0.955 0.011 0.564
C3 C4 #6 H5 20 20 5 0 114.347 113.940 0.407 0.002 0.564
C5 C4 #6 H4 20 20 5 0 114.905 113.940 0.965 0.011 0.564
C5 C4 #6 H5 20 20 5 0 115.145 113.940 1.205 0.018 0.564
H4 C4 #6 H5 5 20 5 0 108.397 109.107 -0.710 0.005 0.439
C4 C5 #7 C6 20 20 20 4 88.058 90.294 -2.236 0.128 1.149
C4 C5 #7 C7 20 20 4 0 115.677 115.312 0.365 0.003 0.920
C4 C5 #7 H6 20 20 5 0 111.308 113.940 -2.632 0.087 0.564
C6 C5 #7 C7 20 20 4 0 117.503 115.312 2.191 0.095 0.920
C6 C5 #7 H6 20 20 5 0 111.000 113.940 -2.940 0.109 0.564
C7 C5 #7 H6 4 20 5 0 111.367 115.078 -3.711 0.181 0.584
C1 C6 #8 C3 3 20 20 0 105.900 118.273 -12.373 3.095 0.849
C1 C6 #8 C5 3 20 20 0 120.976 118.273 2.703 0.133 0.849
C1 C6 #8 H7 3 20 5 0 111.275 112.989 -1.714 0.041 0.624
C3 C6 #8 C5 20 20 20 4 88.802 90.294 -1.492 0.057 1.149
C3 C6 #8 H7 20 20 5 0 114.027 113.940 0.087 0.000 0.564
C5 C6 #8 H7 20 20 5 0 113.549 113.940 -0.391 0.002 0.564
C5 C7 #9 N1 20 4 42 0 178.126 180.000 -1.874 0.036 0.469
TOTAL ANGLE STRAIN ENERGY = 6.8589
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 123.018 -1.407 0.000 0.001 0.578
O2 C1 #1 O1 6 3 7 0 123.018 -1.407 0.012 -0.021 0.494
O1 C1 #1 C6 7 3 20 0 128.237 -1.255 0.000 0.001 0.865
C6 C1 #1 O1 20 3 7 0 128.237 -1.255 0.010 0.006 -0.181
O2 C1 #1 C6 6 3 20 0 108.745 -4.836 0.012 -0.045 0.300
C6 C1 #1 O2 20 3 6 0 108.745 -4.836 0.010 -0.035 0.300
C1 O2 #3 C2 3 6 1 0 110.458 2.403 0.012 0.019 0.252
C2 O2 #3 C1 1 6 3 0 110.458 2.403 0.020 -0.019 -0.153
O2 C2 #4 C3 6 1 20 0 109.169 0.967 0.020 0.015 0.300
C3 C2 #4 O2 20 1 6 0 109.169 0.967 0.015 0.011 0.300
O2 C2 #4 H1 6 1 5 0 107.550 -1.027 0.020 -0.023 0.436
H1 C2 #4 O2 5 1 6 0 107.550 -1.027 0.002 0.000 0.013
O2 C2 #4 H2 6 1 5 0 108.892 0.315 0.020 0.007 0.436
H2 C2 #4 O2 5 1 6 0 108.892 0.315 0.001 0.000 0.013
C3 C2 #4 H1 20 1 5 0 111.144 0.144 0.015 0.002 0.327
H1 C2 #4 C3 5 1 20 0 111.144 0.144 0.002 0.000 0.069
C3 C2 #4 H2 20 1 5 0 111.677 0.677 0.015 0.008 0.327
H2 C2 #4 C3 5 1 20 0 111.677 0.677 0.001 0.000 0.069
H1 C2 #4 H2 5 1 5 0 108.296 -0.540 0.002 0.000 0.115
H2 C2 #4 H1 5 1 5 0 108.296 -0.540 0.001 0.000 0.115
C2 C3 #5 C4 1 20 20 0 117.438 4.125 0.015 0.028 0.179
C4 C3 #5 C2 20 20 1 0 117.438 4.125 0.021 0.001 0.004
C2 C3 #5 C6 1 20 20 0 101.966 -11.347 0.015 -0.077 0.179
C6 C3 #5 C2 20 20 1 0 101.966 -11.347 0.009 -0.001 0.004
C2 C3 #5 H3 1 20 5 0 115.766 1.709 0.015 0.019 0.290
H3 C3 #5 C2 5 20 1 0 115.766 1.709 0.002 0.001 0.098
C4 C3 #5 C6 20 20 20 4 88.269 -2.025 0.021 -0.030 0.283
C6 C3 #5 C4 20 20 20 4 88.269 -2.025 0.009 -0.014 0.283
C4 C3 #5 H3 20 20 5 0 114.149 0.209 0.021 0.001 0.079
H3 C3 #5 C4 5 20 20 0 114.149 0.209 0.002 0.000 0.101
C6 C3 #5 H3 20 20 5 0 115.326 1.386 0.009 0.003 0.079
H3 C3 #5 C6 5 20 20 0 115.326 1.386 0.002 0.001 0.101
C3 C4 #6 C5 20 20 20 4 88.276 -2.018 0.021 -0.030 0.283
C5 C4 #6 C3 20 20 20 4 88.276 -2.018 0.020 -0.028 0.283
C3 C4 #6 H4 20 20 5 0 114.895 0.955 0.021 0.004 0.079
H4 C4 #6 C3 5 20 20 0 114.895 0.955 0.001 0.000 0.101
C3 C4 #6 H5 20 20 5 0 114.347 0.407 0.021 0.002 0.079
H5 C4 #6 C3 5 20 20 0 114.347 0.407 0.004 0.000 0.101
C5 C4 #6 H4 20 20 5 0 114.905 0.965 0.020 0.004 0.079
H4 C4 #6 C5 5 20 20 0 114.905 0.965 0.001 0.000 0.101
C5 C4 #6 H5 20 20 5 0 115.145 1.205 0.020 0.005 0.079
H5 C4 #6 C5 5 20 20 0 115.145 1.205 0.004 0.001 0.101
H4 C4 #6 H5 5 20 5 0 108.397 -0.710 0.001 0.000 0.182
H5 C4 #6 H4 5 20 5 0 108.397 -0.710 0.004 -0.001 0.182
C4 C5 #7 C6 20 20 20 4 88.058 -2.236 0.020 -0.031 0.283
C6 C5 #7 C4 20 20 20 4 88.058 -2.236 0.017 -0.027 0.283
C4 C5 #7 C7 20 20 4 0 115.677 0.365 0.020 0.005 0.300
C7 C5 #7 C4 4 20 20 0 115.677 0.365 0.009 0.002 0.300
C4 C5 #7 H6 20 20 5 0 111.308 -2.632 0.020 -0.010 0.079
H6 C5 #7 C4 5 20 20 0 111.308 -2.632 0.006 -0.004 0.101
C6 C5 #7 C7 20 20 4 0 117.503 2.191 0.017 0.028 0.300
C7 C5 #7 C6 4 20 20 0 117.503 2.191 0.009 0.014 0.300
C6 C5 #7 H6 20 20 5 0 111.000 -2.940 0.017 -0.010 0.079
H6 C5 #7 C6 5 20 20 0 111.000 -2.940 0.006 -0.005 0.101
C7 C5 #7 H6 4 20 5 0 111.367 -3.711 0.009 -0.025 0.300
H6 C5 #7 C7 5 20 4 0 111.367 -3.711 0.006 -0.006 0.100
C1 C6 #8 C3 3 20 20 0 105.900 -12.373 0.010 -0.090 0.300
C3 C6 #8 C1 20 20 3 0 105.900 -12.373 0.009 -0.088 0.300
C1 C6 #8 C5 3 20 20 0 120.976 2.703 0.010 0.020 0.300
C5 C6 #8 C1 20 20 3 0 120.976 2.703 0.017 0.034 0.300
C1 C6 #8 H7 3 20 5 0 111.275 -1.714 0.010 0.002 -0.049
H7 C6 #8 C1 5 20 3 0 111.275 -1.714 0.004 -0.003 0.171
C3 C6 #8 C5 20 20 20 4 88.802 -1.492 0.009 -0.010 0.283
C5 C6 #8 C3 20 20 20 4 88.802 -1.492 0.017 -0.018 0.283
C3 C6 #8 H7 20 20 5 0 114.027 0.087 0.009 0.000 0.079
H7 C6 #8 C3 5 20 20 0 114.027 0.087 0.004 0.000 0.101
C5 C6 #8 H7 20 20 5 0 113.549 -0.391 0.017 -0.001 0.079
H7 C6 #8 C5 5 20 20 0 113.549 -0.391 0.004 0.000 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4103
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C6 #8 7 3 6 20 0.212 0.000 0.141
O1 C1 C6 O2 #3 7 3 20 6 -0.226 0.000 0.141
O2 C1 C6 O1 #2 6 3 20 7 0.187 0.000 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0004
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O2 #3 C2 #4 C3 3 6 1 20 5 -17.323 0.305 0.000 -0.200 0.400
C1 O2 #3 C2 #4 H1 3 6 1 5 0 103.373 -0.030 0.572 0.000 -0.304
C1 O2 #3 C2 #4 H2 3 6 1 5 0 -139.483 -0.163 0.572 0.000 -0.304
C1 C6 #8 C3 #5 C2 3 20 20 1 5 -15.031 0.201 0.000 0.000 0.236
C1 C6 #8 C3 #5 C4 3 20 20 20 0 102.669 0.000 0.000 0.000 0.000
C1 C6 #8 C3 #5 H3 3 20 20 5 0 -141.322 0.060 0.000 0.000 0.083
C1 C6 #8 C5 #7 C4 3 20 20 20 0 -88.571 0.000 0.000 0.000 0.000
C1 C6 #8 C5 #7 C7 3 20 20 4 0 29.536 0.102 0.000 0.000 0.200
C1 C6 #8 C5 #7 H6 3 20 20 5 0 159.315 0.022 0.000 0.000 0.083
O1 C1 #1 O2 #3 C2 7 3 6 1 0 -172.955 0.079 0.682 7.184 -0.935
O1 C1 #1 C6 #8 C3 7 3 20 20 0 -174.341 0.000 0.000 0.000 0.000
O1 C1 #1 C6 #8 C5 7 3 20 20 0 -75.966 0.000 0.000 0.000 0.000
O1 C1 #1 C6 #8 H7 7 3 20 5 0 61.240 0.000 0.000 0.000 -0.131
O2 C1 #1 C6 #8 C3 6 3 20 20 0 5.898 -0.293 0.000 0.000 -0.300
O2 C1 #1 C6 #8 C5 6 3 20 20 0 104.272 -0.252 0.000 0.000 -0.300
O2 C1 #1 C6 #8 H7 6 3 20 5 0 -118.521 -0.300 0.000 0.000 -0.300
O2 C2 #4 C3 #5 C4 6 1 20 20 0 -74.678 0.049 0.000 0.000 0.350
O2 C2 #4 C3 #5 C6 6 1 20 20 5 19.637 0.265 0.000 0.000 0.350
O2 C2 #4 C3 #5 H3 6 1 20 5 0 145.641 0.215 0.000 0.000 0.350
C2 O2 #3 C1 #1 C6 1 6 3 20 5 6.822 0.051 0.000 3.600 0.000
C2 C3 #5 C4 #6 C5 1 20 20 20 0 121.849 0.079 -0.063 -0.064 0.140
C2 C3 #5 C4 #6 H4 1 20 20 5 0 -121.376 0.422 0.067 0.081 0.347
C2 C3 #5 C4 #6 H5 1 20 20 5 0 4.915 0.409 0.067 0.081 0.347
C2 C3 #5 C6 #8 C5 1 20 20 20 0 -136.990 0.076 -0.063 -0.064 0.140
C2 C3 #5 C6 #8 H7 1 20 20 5 0 107.657 0.409 0.067 0.081 0.347
C3 C4 #6 C5 #7 C6 20 20 20 20 4 -19.165 0.000 0.000 0.000 0.000
C3 C4 #6 C5 #7 C7 20 20 20 4 0 -138.926 0.155 0.000 0.000 0.200
C3 C4 #6 C5 #7 H6 20 20 20 5 0 92.653 0.148 -0.057 0.000 0.307
C3 C6 #8 C5 #7 C4 20 20 20 20 4 19.310 0.000 0.000 0.000 0.000
C3 C6 #8 C5 #7 C7 20 20 20 4 0 137.418 0.161 0.000 0.000 0.200
C3 C6 #8 C5 #7 H6 20 20 20 5 0 -92.803 0.149 -0.057 0.000 0.307
C4 C3 #5 C2 #4 H1 20 20 1 5 0 166.850 0.041 0.000 0.000 0.361
C4 C3 #5 C2 #4 H2 20 20 1 5 0 45.790 0.048 0.000 0.000 0.361
C4 C3 #5 C6 #8 C5 20 20 20 20 4 -19.290 0.000 0.000 0.000 0.000
C4 C3 #5 C6 #8 H7 20 20 20 5 0 -134.644 0.256 -0.057 0.000 0.307
C4 C5 #7 C6 #8 H7 20 20 20 5 0 135.104 0.253 -0.057 0.000 0.307
C5 C4 #6 C3 #5 C6 20 20 20 20 4 19.256 0.000 0.000 0.000 0.000
C5 C4 #6 C3 #5 H3 20 20 20 5 0 -97.838 0.190 -0.057 0.000 0.307
C5 C6 #8 C3 #5 H3 20 20 20 5 0 96.719 0.181 -0.057 0.000 0.307
C6 C3 #5 C2 #4 H1 20 20 1 5 0 -98.835 0.261 0.000 0.000 0.361
C6 C3 #5 C2 #4 H2 20 20 1 5 0 140.105 0.270 0.000 0.000 0.361
C6 C3 #5 C4 #6 H4 20 20 20 5 0 136.031 0.248 -0.057 0.000 0.307
C6 C3 #5 C4 #6 H5 20 20 20 5 0 -97.678 0.189 -0.057 0.000 0.307
C6 C5 #7 C4 #6 H4 20 20 20 5 0 -135.930 0.249 -0.057 0.000 0.307
C6 C5 #7 C4 #6 H5 20 20 20 5 0 97.034 0.184 -0.057 0.000 0.307
C7 C5 #7 C4 #6 H4 4 20 20 5 0 104.308 0.168 0.000 0.000 0.200
C7 C5 #7 C4 #6 H5 4 20 20 5 0 -22.727 0.137 0.000 0.000 0.200
C7 C5 #7 C6 #8 H7 4 20 20 5 0 -106.789 0.177 0.000 0.000 0.200
H1 C2 #4 C3 #5 H3 5 1 20 5 0 27.169 0.197 0.000 0.000 0.344
H2 C2 #4 C3 #5 H3 5 1 20 5 0 -93.891 0.207 0.000 0.000 0.344
H3 C3 #5 C4 #6 H4 5 20 20 5 0 18.937 0.328 0.000 0.000 0.424
H3 C3 #5 C4 #6 H5 5 20 20 5 0 145.227 0.264 0.000 0.000 0.424
H3 C3 #5 C6 #8 H7 5 20 20 5 0 -18.635 0.331 0.000 0.000 0.424
H4 C4 #6 C5 #7 H6 5 20 20 5 0 -24.113 0.276 0.000 0.000 0.424
H5 C4 #6 C5 #7 H6 5 20 20 5 0 -151.148 0.199 0.000 0.000 0.424
H6 C5 #7 C6 #8 H7 5 20 20 5 0 22.990 0.288 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = 7.2613
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-21.992 4.286 15.517 -11.231 -26.278 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #2 3.469 -0.045 0.175 -0.220 -11.294 3.747 0.067
C3 #5 O1 #2 3.647 -0.065 0.094 -0.159 0.000 3.747 0.067
C4 #6 C1 #1 3.039 0.773 1.527 -0.754 0.000 3.961 0.068
C4 #6 O1 #2 4.055 -0.055 0.024 -0.079 0.000 3.747 0.067
C4 #6 O2 #3 3.171 0.143 0.561 -0.419 0.000 3.771 0.068
C5 #7 O1 #2 3.406 -0.029 0.219 -0.248 -7.435 3.747 0.067
C5 #7 O2 #3 3.458 -0.038 0.201 -0.239 -5.525 3.771 0.068
C5 #7 C2 #4 3.353 0.100 0.485 -0.386 3.709 3.938 0.068
C7 #9 C1 #1 3.075 0.960 1.790 -0.830 19.993 4.073 0.067
C7 #9 O1 #2 3.350 0.061 0.387 -0.326 -20.935 3.889 0.062
C7 #9 O2 #3 4.000 -0.062 0.047 -0.109 -13.261 3.909 0.064
C7 #9 C2 #4 4.309 -0.059 0.030 -0.089 8.023 4.053 0.067
C7 #9 C3 #5 3.412 0.137 0.547 -0.410 0.000 4.053 0.067
N1 #10 C1 #1 3.804 -0.067 0.108 -0.175 -32.014 3.938 0.070
N1 #10 O1 #2 3.766 -0.069 0.059 -0.128 27.630 3.717 0.070
N1 #10 C3 #5 4.508 -0.044 0.011 -0.055 0.000 3.914 0.070
N1 #10 C4 #6 3.552 -0.028 0.235 -0.263 0.000 3.914 0.070
N1 #10 C6 #8 3.602 -0.042 0.198 -0.240 -2.014 3.914 0.070
H1 #11 C1 #1 2.898 0.172 0.410 -0.238 0.000 3.633 0.027
H1 #11 C4 #6 3.544 -0.028 0.034 -0.062 0.000 3.599 0.028
H1 #11 C6 #8 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H2 #12 C1 #1 3.144 0.022 0.163 -0.141 0.000 3.633 0.027
H2 #12 C4 #6 2.814 0.241 0.518 -0.277 0.000 3.599 0.028
H2 #12 C6 #8 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H3 #13 C1 #1 3.368 -0.019 0.071 -0.090 0.000 3.633 0.027
H3 #13 O2 #3 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035
H3 #13 C5 #7 2.757 0.327 0.643 -0.316 0.000 3.599 0.028
H3 #13 H1 #11 2.436 0.080 0.236 -0.156 0.000 2.970 0.022
H3 #13 H2 #12 2.810 -0.019 0.043 -0.062 0.000 2.970 0.022
H4 #14 C2 #4 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028
H4 #14 C6 #8 3.063 0.042 0.202 -0.160 0.000 3.599 0.028
H4 #14 C7 #9 3.202 0.038 0.181 -0.143 0.000 3.763 0.025
H4 #14 H3 #13 2.477 0.056 0.196 -0.140 0.000 2.970 0.022
H5 #15 C1 #1 3.122 0.030 0.177 -0.147 0.000 3.633 0.027
H5 #15 O2 #3 3.021 -0.015 0.117 -0.132 0.000 3.325 0.035
H5 #15 C2 #4 2.723 0.388 0.729 -0.341 0.000 3.599 0.028
H5 #15 C6 #8 2.753 0.335 0.653 -0.319 0.000 3.599 0.028
H5 #15 C7 #9 2.693 0.692 1.128 -0.436 0.000 3.763 0.025
H5 #15 N1 #10 3.467 -0.029 0.042 -0.071 0.000 3.563 0.030
H5 #15 H2 #12 2.614 0.006 0.105 -0.099 0.000 2.970 0.022
H5 #15 H3 #13 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022
H6 #16 C1 #1 3.575 -0.027 0.034 -0.061 0.000 3.633 0.027
H6 #16 C3 #5 2.682 0.476 0.853 -0.377 0.000 3.599 0.028
H6 #16 N1 #10 3.168 0.000 0.128 -0.128 0.000 3.563 0.030
H6 #16 H3 #13 2.876 -0.021 0.032 -0.053 0.000 2.970 0.022
H6 #16 H4 #14 2.443 0.076 0.229 -0.154 0.000 2.970 0.022
H6 #16 H5 #15 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022
H7 #17 O1 #2 2.877 0.013 0.183 -0.170 0.000 3.280 0.036
H7 #17 O2 #3 3.104 -0.027 0.084 -0.111 0.000 3.325 0.035
H7 #17 C2 #4 3.064 0.041 0.201 -0.160 0.000 3.599 0.028
H7 #17 C4 #6 3.052 0.047 0.211 -0.164 0.000 3.599 0.028
H7 #17 C7 #9 3.226 0.029 0.166 -0.137 0.000 3.763 0.025
H7 #17 H3 #13 2.471 0.059 0.201 -0.142 0.000 2.970 0.022
H7 #17 H6 #16 2.409 0.100 0.268 -0.168 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1H-INDOLE-3-CARBOXALDEHYDE 981051407
New Structure Name/Conformational Index: COMWOQ
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYL C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 C5A
C9 #9 C5B C10 #10 C=OR O11 #11 O=CR H12 #12 HPYL
H13 #13 HC H14 #14 HC H15 #15 HC H16 #16 HC
H17 #17 HC H18 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 39 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 63
C9 #9 64 C10 #10 3 O11 #11 7 H12 #12 23
H13 #13 5 H14 #14 5 H15 #15 5 H16 #16 5
H17 #17 5 H18 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 O11 #11 0.000 H12 #12 0.000
H13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000
H17 #17 0.000 H18 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 0.033 C2 #2 -0.302 C3 #3 -0.086 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.152
C9 #9 0.000 C10 #10 0.596 O11 #11 -0.570 H12 #12 0.270
H13 #13 0.150 H14 #14 0.150 H15 #15 0.150 H16 #16 0.150
H17 #17 0.150 H18 #18 0.060
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.05100
Bond Stretching 1.86600
Angle Bending 1.58354
Out-of-Plane Bending 0.00000
Stretch-Bend -0.79049
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 28.14587
vdW Attraction -14.53802
Net vdW 13.60786
Electrostatic 14.78410
RMS gradient = 2.68E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 39 63 0 1.370 1.364 0.006 0.016 6.301
N1 #1 C8 #8 39 63 0 1.375 1.364 0.011 0.053 6.301
N1 #1 H12 #12 39 23 0 1.011 1.012 -0.001 0.001 7.112
C2 #2 C3 #3 63 64 0 1.383 1.377 0.006 0.020 7.118
C2 #2 H13 #13 63 5 0 1.082 1.080 0.002 0.002 5.531
C3 #3 C9 #9 64 64 0 1.431 1.418 0.013 0.052 4.313
C3 #3 C10 #10 64 3 1 1.451 1.431 0.020 0.151 5.288
C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.247 5.573
C4 #4 C9 #9 37 64 0 1.411 1.379 0.032 0.422 6.161
C4 #4 H14 #14 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.130 5.573
C5 #5 H15 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 C7 #7 37 37 0 1.398 1.374 0.024 0.217 5.573
C6 #6 H16 #16 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #7 C8 #8 37 63 0 1.400 1.372 0.028 0.333 6.095
C7 #7 H17 #17 37 5 0 1.085 1.084 0.001 0.000 5.306
C8 #8 C9 #9 63 64 0 1.396 1.377 0.019 0.181 7.118
C10 #10 O11 #11 3 7 0 1.227 1.222 0.005 0.026 12.950
C10 #10 H18 #18 3 5 0 1.103 1.101 0.002 0.002 4.650
TOTAL BOND STRAIN ENERGY = 1.8660
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.247 109.599 0.648 0.011 1.152
C2 N1 #1 H12 63 39 23 0 125.405 127.770 -2.365 0.069 0.551
C8 N1 #1 H12 63 39 23 0 124.347 127.770 -3.423 0.145 0.551
N1 C2 #2 C3 39 63 64 0 108.245 107.255 0.990 0.017 0.813
N1 C2 #2 H13 39 63 5 0 120.324 121.127 -0.803 0.009 0.617
C3 C2 #2 H13 64 63 5 0 131.430 131.721 -0.291 0.001 0.577
C2 C3 #3 C9 63 64 64 0 106.927 108.239 -1.312 0.033 0.866
C2 C3 #3 C10 63 64 3 1 124.612 124.890 -0.278 0.001 0.828
C9 C3 #3 C10 64 64 3 1 128.460 128.286 0.174 0.001 0.774
C5 C4 #4 C9 37 37 64 0 119.642 112.567 7.075 0.441 0.423
C5 C4 #4 H14 37 37 5 0 120.078 120.571 -0.493 0.003 0.563
C9 C4 #4 H14 64 37 5 0 120.280 121.446 -1.166 0.016 0.523
C4 C5 #5 C6 37 37 37 0 120.607 119.977 0.630 0.006 0.669
C4 C5 #5 H15 37 37 5 0 119.449 120.571 -1.122 0.016 0.563
C6 C5 #5 H15 37 37 5 0 119.944 120.571 -0.627 0.005 0.563
C5 C6 #6 C7 37 37 37 0 120.990 119.977 1.013 0.015 0.669
C5 C6 #6 H16 37 37 5 0 119.520 120.571 -1.051 0.014 0.563
C7 C6 #6 H16 37 37 5 0 119.490 120.571 -1.081 0.015 0.563
C6 C7 #7 C8 37 37 63 0 117.650 111.243 6.407 0.411 0.478
C6 C7 #7 H17 37 37 5 0 120.718 120.571 0.147 0.000 0.563
C8 C7 #7 H17 63 37 5 0 121.632 121.238 0.394 0.002 0.702
N1 C8 #8 C7 39 63 37 0 130.029 132.046 -2.017 0.091 1.011
N1 C8 #8 C9 39 63 64 0 107.163 107.255 -0.092 0.000 0.813
C7 C8 #8 C9 37 63 64 0 122.809 122.881 -0.072 0.000 0.679
C3 C9 #9 C4 64 64 37 0 134.281 136.087 -1.806 0.062 0.854
C3 C9 #9 C8 64 64 63 0 107.417 108.239 -0.822 0.013 0.866
C4 C9 #9 C8 37 64 63 0 118.302 117.966 0.336 0.002 0.906
C3 C10 #10 O11 64 3 7 1 124.451 124.133 0.318 0.002 1.071
C3 C10 #10 H18 64 3 5 1 115.184 117.000 -1.816 0.041 0.566
O11 C10 #10 H18 7 3 5 0 120.365 123.439 -3.074 0.142 0.670
TOTAL ANGLE STRAIN ENERGY = 1.5835
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.247 0.648 0.006 0.005 0.469
C8 N1 #1 C2 63 39 63 0 110.247 0.648 0.011 0.008 0.469
C2 N1 #1 H12 63 39 23 0 125.405 -2.365 0.006 -0.015 0.422
H12 N1 #1 C2 23 39 63 0 125.405 -2.365 -0.001 -0.001 -0.131
C8 N1 #1 H12 63 39 23 0 124.347 -3.423 0.011 -0.040 0.422
H12 N1 #1 C8 23 39 63 0 124.347 -3.423 -0.001 -0.001 -0.131
N1 C2 #2 C3 39 63 64 0 108.245 0.990 0.006 0.006 0.422
C3 C2 #2 N1 64 63 39 0 108.245 0.990 0.006 0.006 0.409
N1 C2 #2 H13 39 63 5 0 120.324 -0.803 0.006 -0.008 0.654
H13 C2 #2 N1 5 63 39 0 120.324 -0.803 0.002 0.000 0.009
C3 C2 #2 H13 64 63 5 0 131.430 -0.291 0.006 -0.002 0.370
H13 C2 #2 C3 5 63 64 0 131.430 -0.291 0.002 0.000 0.055
C2 C3 #3 C9 63 64 64 0 106.927 -1.312 0.006 -0.004 0.206
C9 C3 #3 C2 64 64 63 0 106.927 -1.312 0.013 -0.001 0.030
C2 C3 #3 C10 63 64 3 1 124.612 -0.278 0.006 -0.001 0.300
C10 C3 #3 C2 3 64 63 1 124.612 -0.278 0.020 -0.004 0.300
C9 C3 #3 C10 64 64 3 1 128.460 0.174 0.013 0.002 0.300
C10 C3 #3 C9 3 64 64 1 128.460 0.174 0.020 0.003 0.300
C5 C4 #4 C9 37 37 64 0 119.642 7.075 0.025 -0.104 -0.229
C9 C4 #4 C5 64 37 37 0 119.642 7.075 0.032 -0.130 -0.229
C5 C4 #4 H14 37 37 5 0 120.078 -0.493 0.025 -0.008 0.250
H14 C4 #4 C5 5 37 37 0 120.078 -0.493 0.003 -0.001 0.279
C9 C4 #4 H14 64 37 5 0 120.280 -1.166 0.032 -0.034 0.364
H14 C4 #4 C9 5 37 64 0 120.280 -1.166 0.003 -0.002 0.167
C4 C5 #5 C6 37 37 37 0 120.607 0.630 0.025 -0.017 -0.411
C6 C5 #5 C4 37 37 37 0 120.607 0.630 0.018 -0.012 -0.411
C4 C5 #5 H15 37 37 5 0 119.449 -1.122 0.025 -0.018 0.250
H15 C5 #5 C4 5 37 37 0 119.449 -1.122 0.003 -0.002 0.279
C6 C5 #5 H15 37 37 5 0 119.944 -0.627 0.018 -0.007 0.250
H15 C5 #5 C6 5 37 37 0 119.944 -0.627 0.003 -0.001 0.279
C5 C6 #6 C7 37 37 37 0 120.990 1.013 0.018 -0.019 -0.411
C7 C6 #6 C5 37 37 37 0 120.990 1.013 0.024 -0.025 -0.411
C5 C6 #6 H16 37 37 5 0 119.520 -1.051 0.018 -0.012 0.250
H16 C6 #6 C5 5 37 37 0 119.520 -1.051 0.004 -0.003 0.279
C7 C6 #6 H16 37 37 5 0 119.490 -1.081 0.024 -0.016 0.250
H16 C6 #6 C7 5 37 37 0 119.490 -1.081 0.004 -0.003 0.279
C6 C7 #7 C8 37 37 63 0 117.650 6.407 0.024 -0.066 -0.173
C8 C7 #7 C6 63 37 37 0 117.650 6.407 0.028 -0.098 -0.215
C6 C7 #7 H17 37 37 5 0 120.718 0.147 0.024 0.002 0.250
H17 C7 #7 C6 5 37 37 0 120.718 0.147 0.001 0.000 0.279
C8 C7 #7 H17 63 37 5 0 121.632 0.394 0.028 0.012 0.434
H17 C7 #7 C8 5 37 63 0 121.632 0.394 0.001 0.000 0.216
N1 C8 #8 C7 39 63 37 0 130.029 -2.017 0.011 -0.029 0.523
C7 C8 #8 N1 37 63 39 0 130.029 -2.017 0.028 -0.026 0.178
N1 C8 #8 C9 39 63 64 0 107.163 -0.092 0.011 -0.001 0.422
C9 C8 #8 N1 64 63 39 0 107.163 -0.092 0.019 -0.002 0.409
C7 C8 #8 C9 37 63 64 0 122.809 -0.072 0.028 0.000 -0.045
C9 C8 #8 C7 64 63 37 0 122.809 -0.072 0.019 -0.002 0.497
C3 C9 #9 C4 64 64 37 0 134.281 -1.806 0.013 -0.023 0.377
C4 C9 #9 C3 37 64 64 0 134.281 -1.806 0.032 -0.040 0.277
C3 C9 #9 C8 64 64 63 0 107.417 -0.822 0.013 -0.001 0.030
C8 C9 #9 C3 63 64 64 0 107.417 -0.822 0.019 -0.008 0.206
C4 C9 #9 C8 37 64 63 0 118.302 0.336 0.032 0.002 0.059
C8 C9 #9 C4 63 64 37 0 118.302 0.336 0.019 0.005 0.299
C3 C10 #10 O11 64 3 7 2 124.451 0.318 0.020 0.005 0.300
O11 C10 #10 C3 7 3 64 2 124.451 0.318 0.005 0.001 0.300
C3 C10 #10 H18 64 3 5 2 115.184 -1.816 0.020 -0.028 0.300
H18 C10 #10 C3 5 3 64 2 115.184 -1.816 0.002 -0.001 0.100
O11 C10 #10 H18 7 3 5 0 120.365 -3.074 0.005 -0.033 0.805
H18 C10 #10 O11 5 3 7 0 120.365 -3.074 0.002 -0.001 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7905
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C8 H12 #12 63 39 63 23 0.000 0.000 -0.014
C2 N1 H12 C8 #8 63 39 23 63 0.000 0.000 -0.014
C8 N1 H12 C2 #2 63 39 23 63 0.000 0.000 -0.014
N1 C2 C3 H13 #13 39 63 64 5 0.000 0.000 0.019
N1 C2 H13 C3 #3 39 63 5 64 0.000 0.000 0.019
C3 C2 H13 N1 #1 64 63 5 39 0.000 0.000 0.019
C2 C3 C9 C10 #10 63 64 64 3 0.000 0.000 0.040
C2 C3 C10 C9 #9 63 64 3 64 0.000 0.000 0.040
C9 C3 C10 C2 #2 64 64 3 63 0.000 0.000 0.040
C5 C4 C9 H14 #14 37 37 64 5 0.000 0.000 0.012
C5 C4 H14 C9 #9 37 37 5 64 0.000 0.000 0.012
C9 C4 H14 C5 #5 64 37 5 37 0.000 0.000 0.012
C4 C5 C6 H15 #15 37 37 37 5 0.000 0.000 0.015
C4 C5 H15 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H15 C4 #4 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H16 #16 37 37 37 5 0.000 0.000 0.015
C5 C6 H16 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H16 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H17 #17 37 37 63 5 0.000 0.000 0.008
C6 C7 H17 C8 #8 37 37 5 63 0.000 0.000 0.008
C8 C7 H17 C6 #6 63 37 5 37 0.000 0.000 0.008
N1 C8 C7 C9 #9 39 63 37 64 0.000 0.000 0.010
N1 C8 C9 C7 #7 39 63 64 37 0.000 0.000 0.010
C7 C8 C9 N1 #1 37 63 64 39 0.000 0.000 0.010
C3 C9 C4 C8 #8 64 64 37 63 0.000 0.000 -0.011
C3 C9 C8 C4 #4 64 64 63 37 0.000 0.000 -0.011
C4 C9 C8 C3 #3 37 64 63 64 0.000 0.000 -0.011
C3 C10 O11 H18 #18 64 3 7 5 0.000 0.000 0.113
C3 C10 H18 O11 #11 64 3 5 7 0.000 0.000 0.113
O11 C10 H18 C3 #3 7 3 5 64 0.000 0.000 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C9 39 63 64 64 0 0.000 0.000 0.000 7.000 0.000
N1 C2 #2 C3 #3 C10 39 63 64 3 0 -179.996 0.000 0.000 7.000 0.000
N1 C8 #8 C7 #7 C6 39 63 37 37 0 -179.997 0.000 0.000 7.000 0.000
N1 C8 #8 C7 #7 H17 39 63 37 5 0 0.002 0.000 0.000 7.000 0.000
N1 C8 #8 C9 #9 C3 39 63 64 64 0 -0.001 0.000 0.000 7.000 0.000
N1 C8 #8 C9 #9 C4 39 63 64 37 0 179.997 0.000 0.000 7.000 0.000
C2 N1 #1 C8 #8 C7 63 39 63 37 0 -179.999 0.000 0.000 4.000 0.000
C2 N1 #1 C8 #8 C9 63 39 63 64 0 0.000 0.000 0.000 4.000 0.000
C2 C3 #3 C9 #9 C4 63 64 64 37 0 -179.996 0.000 0.000 7.000 0.000
C2 C3 #3 C9 #9 C8 63 64 64 63 0 0.001 0.000 0.000 7.000 0.000
C2 C3 #3 C10 #10 O11 63 64 3 7 1 179.998 0.000 0.000 2.500 0.000
C2 C3 #3 C10 #10 H18 63 64 3 5 1 -0.007 0.000 0.000 2.500 0.000
C3 C2 #2 N1 #1 C8 64 63 39 63 0 0.000 0.000 0.000 4.000 0.000
C3 C2 #2 N1 #1 H12 64 63 39 23 0 -179.992 0.000 0.000 4.000 0.000
C3 C9 #9 C4 #4 C5 64 64 37 37 0 -179.999 0.000 0.000 7.000 0.000
C3 C9 #9 C4 #4 H14 64 64 37 5 0 -0.003 0.000 0.000 7.000 0.000
C3 C9 #9 C8 #8 C7 64 64 63 37 0 179.999 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H16 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C4 C9 #9 C3 #3 C10 37 64 64 3 0 -0.001 0.000 0.000 7.000 0.000
C4 C9 #9 C8 #8 C7 37 64 63 37 0 -0.004 0.000 0.000 7.000 0.000
C5 C4 #4 C9 #9 C8 37 37 64 63 0 0.005 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 63 0 -0.005 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H17 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 C9 37 37 37 64 0 -0.006 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H14 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 63 64 0 0.004 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 H15 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 C8 #8 N1 #1 H12 37 63 39 23 0 -0.006 0.000 0.000 4.000 0.000
C8 N1 #1 C2 #2 H13 63 39 63 5 0 179.999 0.000 0.000 4.000 0.000
C8 C7 #7 C6 #6 H16 63 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C8 C9 #9 C3 #3 C10 63 64 64 3 0 179.996 0.000 0.000 7.000 0.000
C8 C9 #9 C4 #4 H14 63 64 37 5 0 -180.000 0.000 0.000 7.000 0.000
C9 C3 #3 C2 #2 H13 64 64 63 5 0 -179.999 0.000 0.000 7.000 0.000
C9 C3 #3 C10 #10 O11 64 64 3 7 1 0.003 0.000 0.000 2.500 0.000
C9 C3 #3 C10 #10 H18 64 64 3 5 1 179.998 0.000 0.000 2.500 0.000
C9 C4 #4 C5 #5 H15 64 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C9 C8 #8 N1 #1 H12 64 63 39 23 0 179.993 0.000 0.000 4.000 0.000
C9 C8 #8 C7 #7 H17 64 63 37 5 0 -179.997 0.000 0.000 7.000 0.000
C10 C3 #3 C2 #2 H13 3 64 63 5 0 0.006 0.000 0.000 7.000 0.000
H12 N1 #1 C2 #2 H13 23 39 63 5 0 0.007 0.000 0.000 4.000 0.000
H14 C4 #4 C5 #5 H15 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
H15 C5 #5 C6 #6 H16 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H16 C6 #6 C7 #7 H17 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
28.392 13.608 28.146 -14.538 14.784 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 3.555 0.048 0.394 -0.346 -0.344 4.095 0.069
C4 #4 C2 #2 3.659 0.035 0.364 -0.329 3.037 4.193 0.068
C5 #5 N1 #1 4.122 -0.069 0.063 -0.132 -0.396 4.095 0.069
C5 #5 C2 #2 4.619 -0.053 0.019 -0.072 3.218 4.193 0.068
C5 #5 C3 #3 3.827 -0.033 0.213 -0.246 0.829 4.193 0.068
C6 #6 N1 #1 3.722 -0.029 0.227 -0.257 -0.329 4.095 0.069
C6 #6 C2 #2 4.601 -0.053 0.020 -0.074 3.230 4.193 0.068
C6 #6 C3 #3 4.209 -0.068 0.065 -0.132 1.006 4.193 0.068
C7 #7 C2 #2 3.622 0.060 0.411 -0.352 3.068 4.193 0.068
C7 #7 C3 #3 3.625 0.058 0.408 -0.350 0.874 4.193 0.068
C7 #7 C4 #4 2.825 3.569 5.300 -1.732 1.949 4.193 0.068
C8 #8 C5 #5 2.765 4.389 6.372 -1.982 2.012 4.193 0.068
C9 #9 C6 #6 2.806 3.805 5.610 -1.804 0.000 4.193 0.068
C10 #10 N1 #1 3.630 -0.033 0.224 -0.256 1.339 3.984 0.070
C10 #10 C4 #4 3.321 0.311 0.832 -0.522 -6.604 4.095 0.067
C10 #10 C5 #5 4.697 -0.043 0.011 -0.054 -6.253 4.095 0.067
C10 #10 C8 #8 3.697 -0.021 0.240 -0.261 -6.006 4.095 0.067
O11 #11 C2 #2 3.636 -0.043 0.155 -0.198 11.617 3.916 0.061
O11 #11 C4 #4 3.231 0.200 0.625 -0.424 8.653 3.916 0.061
O11 #11 C8 #8 4.357 -0.045 0.015 -0.060 6.512 3.916 0.061
O11 #11 C9 #9 3.038 0.592 1.223 -0.631 0.000 3.916 0.061
H12 #12 C3 #3 3.206 -0.026 0.067 -0.092 -1.776 3.403 0.031
H12 #12 C7 #7 2.856 0.070 0.265 -0.196 -3.471 3.403 0.031
H12 #12 C9 #9 3.203 -0.026 0.067 -0.093 0.000 3.403 0.031
H13 #13 C8 #8 3.266 0.025 0.155 -0.130 -1.708 3.793 0.025
H13 #13 C9 #9 3.329 0.008 0.123 -0.115 0.000 3.793 0.025
H13 #13 C10 #10 2.949 0.126 0.339 -0.213 7.425 3.633 0.027
H13 #13 H12 #12 2.504 -0.004 0.082 -0.086 3.949 2.792 0.021
H14 #14 C3 #3 2.960 0.219 0.465 -0.246 -1.068 3.793 0.025
H14 #14 C6 #6 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025
H14 #14 C7 #7 3.912 -0.024 0.017 -0.040 -1.886 3.793 0.025
H14 #14 C8 #8 3.402 -0.005 0.095 -0.100 -1.641 3.793 0.025
H14 #14 C10 #10 3.167 0.016 0.150 -0.134 9.230 3.633 0.027
H14 #14 O11 #11 2.681 0.145 0.413 -0.268 -10.398 3.280 0.036
H15 #15 C7 #7 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H15 #15 C8 #8 3.852 -0.024 0.020 -0.044 -1.935 3.793 0.025
H15 #15 C9 #9 3.413 -0.006 0.092 -0.098 0.000 3.793 0.025
H15 #15 H14 #14 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H16 #16 C4 #4 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H16 #16 C8 #8 3.385 -0.002 0.101 -0.103 -1.649 3.793 0.025
H16 #16 C9 #9 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025
H16 #16 H15 #15 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
H17 #17 N1 #1 2.857 0.225 0.495 -0.270 0.427 3.633 0.028
H17 #17 C4 #4 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025
H17 #17 C5 #5 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H17 #17 C9 #9 3.439 -0.010 0.083 -0.093 0.000 3.793 0.025
H17 #17 H12 #12 2.807 -0.021 0.020 -0.041 4.707 2.792 0.021
H17 #17 H16 #16 2.488 0.050 0.187 -0.137 2.208 2.970 0.022
H18 #18 C2 #2 2.710 0.692 1.123 -0.431 -1.633 3.793 0.025
H18 #18 C9 #9 3.520 -0.017 0.063 -0.080 0.000 3.793 0.025
H18 #18 H13 #13 2.720 -0.012 0.065 -0.077 1.079 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N-DIMETHYL-1H-INDOLE-3-METHANAMINE GRAMINE 981051408
New Structure Name/Conformational Index: COMWUW
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYL N11 #2 NR C2 #3 C5A C3 #4 C5B
C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB
C8 #9 C5A C9 #10 C5B C10 #11 CR C12 #12 CR
C13 #13 CR H14 #14 HPYL H15 #15 HC H16 #16 HC
H17 #17 HC H18 #18 HC H19 #19 HC H20 #20 HC
H21 #21 HC H22 #22 HC H23 #23 HC H24 #24 HC
H25 #25 HC H26 #26 HC H27 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 39 N11 #2 8 C2 #3 63 C3 #4 64
C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37
C8 #9 63 C9 #10 64 C10 #11 1 C12 #12 1
C13 #13 1 H14 #14 23 H15 #15 5 H16 #16 5
H17 #17 5 H18 #18 5 H19 #19 5 H20 #20 5
H21 #21 5 H22 #22 5 H23 #23 5 H24 #24 5
H25 #25 5 H26 #26 5 H27 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N11 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C12 #12 0.000
C13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000
H17 #17 0.000 H18 #18 0.000 H19 #19 0.000 H20 #20 0.000
H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000
H25 #25 0.000 H26 #26 0.000 H27 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 0.033 N11 #2 -0.810 C2 #3 -0.302 C3 #4 -0.181
C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150
C8 #9 -0.152 C9 #10 0.000 C10 #11 0.451 C12 #12 0.270
C13 #13 0.270 H14 #14 0.270 H15 #15 0.150 H16 #16 0.150
H17 #17 0.150 H18 #18 0.150 H19 #19 0.150 H20 #20 0.000
H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000
H25 #25 0.000 H26 #26 0.000 H27 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.74583
Bond Stretching 2.28980
Angle Bending 3.14921
Out-of-Plane Bending 0.00418
Stretch-Bend -0.45809
Bond Torsion
Rotatable Bonds 0.00484
Ring Bonds 0.02105
Total Torsion 0.02589
Nonbonded
vdW Repulsion 44.86318
vdW Attraction -24.48029
Net vdW 20.38289
Electrostatic -1.64806
RMS gradient = 2.79E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #3 39 63 0 1.369 1.364 0.005 0.009 6.301
N1 #1 C8 #9 39 63 0 1.375 1.364 0.011 0.050 6.301
N1 #1 H14 #14 39 23 0 1.010 1.012 -0.002 0.002 7.112
N11 #2 C10 #11 8 1 0 1.473 1.451 0.022 0.165 5.084
N11 #2 C12 #12 8 1 0 1.463 1.451 0.012 0.053 5.084
N11 #2 C13 #13 8 1 0 1.465 1.451 0.014 0.066 5.084
C2 #3 C3 #4 63 64 0 1.384 1.377 0.007 0.024 7.118
C2 #3 H15 #15 63 5 0 1.082 1.080 0.002 0.001 5.531
C3 #4 C9 #10 64 64 0 1.435 1.418 0.017 0.083 4.313
C3 #4 C10 #11 64 1 0 1.500 1.469 0.031 0.289 4.518
C4 #5 C5 #6 37 37 0 1.399 1.374 0.025 0.247 5.573
C4 #5 C9 #10 37 64 0 1.410 1.379 0.031 0.404 6.161
C4 #5 H16 #16 37 5 0 1.086 1.084 0.002 0.002 5.306
C5 #6 C6 #7 37 37 0 1.393 1.374 0.019 0.135 5.573
C5 #6 H17 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #7 C7 #8 37 37 0 1.398 1.374 0.024 0.223 5.573
C6 #7 H18 #18 37 5 0 1.087 1.084 0.003 0.005 5.306
C7 #8 C8 #9 37 63 0 1.400 1.372 0.028 0.332 6.095
C7 #8 H19 #19 37 5 0 1.085 1.084 0.001 0.000 5.306
C8 #9 C9 #10 63 64 0 1.395 1.377 0.018 0.162 7.118
C10 #11 H20 #20 1 5 0 1.098 1.093 0.005 0.010 4.766
C10 #11 H21 #21 1 5 0 1.098 1.093 0.005 0.009 4.766
C12 #12 H25 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #12 H26 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #12 H27 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C13 #13 H22 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #13 H23 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #13 H24 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 2.2898
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.339 109.599 0.740 0.014 1.152
C2 N1 #1 H14 63 39 23 0 125.274 127.770 -2.496 0.077 0.551
C8 N1 #1 H14 63 39 23 0 124.386 127.770 -3.384 0.142 0.551
C10 N11 #2 C12 1 8 1 0 109.811 107.018 2.793 0.183 1.090
C10 N11 #2 C13 1 8 1 0 111.772 107.018 4.754 0.522 1.090
C12 N11 #2 C13 1 8 1 0 109.824 107.018 2.806 0.184 1.090
N1 C2 #3 C3 39 63 64 0 108.424 107.255 1.169 0.024 0.813
N1 C2 #3 H15 39 63 5 0 120.580 121.127 -0.547 0.004 0.617
C3 C2 #3 H15 64 63 5 0 130.997 131.721 -0.724 0.007 0.577
C2 C3 #4 C9 63 64 64 0 106.576 108.239 -1.663 0.053 0.866
C2 C3 #4 C10 63 64 1 0 126.428 128.041 -1.613 0.045 0.776
C9 C3 #4 C10 64 64 1 0 126.980 128.061 -1.081 0.020 0.766
C5 C4 #5 C9 37 37 64 0 119.607 112.567 7.040 0.437 0.423
C5 C4 #5 H16 37 37 5 0 120.296 120.571 -0.275 0.001 0.563
C9 C4 #5 H16 64 37 5 0 120.094 121.446 -1.352 0.021 0.523
C4 C5 #6 C6 37 37 37 0 120.590 119.977 0.613 0.005 0.669
C4 C5 #6 H17 37 37 5 0 119.485 120.571 -1.086 0.015 0.563
C6 C5 #6 H17 37 37 5 0 119.924 120.571 -0.647 0.005 0.563
C5 C6 #7 C7 37 37 37 0 120.996 119.977 1.019 0.015 0.669
C5 C6 #7 H18 37 37 5 0 119.553 120.571 -1.018 0.013 0.563
C7 C6 #7 H18 37 37 5 0 119.451 120.571 -1.120 0.016 0.563
C6 C7 #8 C8 37 37 63 0 117.616 111.243 6.373 0.407 0.478
C6 C7 #8 H19 37 37 5 0 120.805 120.571 0.234 0.001 0.563
C8 C7 #8 H19 63 37 5 0 121.579 121.238 0.341 0.002 0.702
N1 C8 #9 C7 39 63 37 0 130.157 132.046 -1.889 0.080 1.011
N1 C8 #9 C9 39 63 64 0 107.039 107.255 -0.216 0.001 0.813
C7 C8 #9 C9 37 63 64 0 122.803 122.881 -0.078 0.000 0.679
C3 C9 #10 C4 64 64 37 0 133.994 136.087 -2.093 0.083 0.854
C3 C9 #10 C8 64 64 63 0 107.619 108.239 -0.620 0.007 0.866
C4 C9 #10 C8 37 64 63 0 118.387 117.966 0.421 0.004 0.906
N11 C10 #11 C3 8 1 64 0 111.240 108.127 3.113 0.240 1.156
N11 C10 #11 H20 8 1 5 0 109.872 110.297 -0.425 0.003 0.653
N11 C10 #11 H21 8 1 5 0 111.139 110.297 0.842 0.010 0.653
C3 C10 #11 H20 64 1 5 0 107.137 110.457 -3.320 0.154 0.622
C3 C10 #11 H21 64 1 5 0 110.543 110.457 0.086 0.000 0.622
H20 C10 #11 H21 5 1 5 0 106.728 108.836 -2.108 0.051 0.516
N11 C12 #12 H25 8 1 5 0 110.626 110.297 0.329 0.002 0.653
N11 C12 #12 H26 8 1 5 0 110.634 110.297 0.337 0.002 0.653
N11 C12 #12 H27 8 1 5 0 112.216 110.297 1.919 0.052 0.653
H25 C12 #12 H26 5 1 5 0 106.424 108.836 -2.412 0.067 0.516
H25 C12 #12 H27 5 1 5 0 108.354 108.836 -0.482 0.003 0.516
H26 C12 #12 H27 5 1 5 0 108.377 108.836 -0.459 0.002 0.516
N11 C13 #13 H22 8 1 5 0 111.538 110.297 1.241 0.022 0.653
N11 C13 #13 H23 8 1 5 0 110.396 110.297 0.099 0.000 0.653
N11 C13 #13 H24 8 1 5 0 112.169 110.297 1.872 0.050 0.653
H22 C13 #13 H23 5 1 5 0 105.905 108.836 -2.931 0.099 0.516
H22 C13 #13 H24 5 1 5 0 108.483 108.836 -0.353 0.001 0.516
H23 C13 #13 H24 5 1 5 0 108.094 108.836 -0.742 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 3.1492
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.339 0.740 0.005 0.004 0.469
C8 N1 #1 C2 63 39 63 0 110.339 0.740 0.011 0.009 0.469
C2 N1 #1 H14 63 39 23 0 125.274 -2.496 0.005 -0.012 0.422
H14 N1 #1 C2 23 39 63 0 125.274 -2.496 -0.002 -0.002 -0.131
C8 N1 #1 H14 63 39 23 0 124.386 -3.384 0.011 -0.038 0.422
H14 N1 #1 C8 23 39 63 0 124.386 -3.384 -0.002 -0.002 -0.131
C10 N11 #2 C12 1 8 1 0 109.811 2.793 0.022 0.048 0.312
C12 N11 #2 C10 1 8 1 0 109.811 2.793 0.012 0.027 0.312
C10 N11 #2 C13 1 8 1 0 111.772 4.754 0.022 0.081 0.312
C13 N11 #2 C10 1 8 1 0 111.772 4.754 0.014 0.051 0.312
C12 N11 #2 C13 1 8 1 0 109.824 2.806 0.012 0.027 0.312
C13 N11 #2 C12 1 8 1 0 109.824 2.806 0.014 0.030 0.312
N1 C2 #3 C3 39 63 64 0 108.424 1.169 0.005 0.006 0.422
C3 C2 #3 N1 64 63 39 0 108.424 1.169 0.007 0.008 0.409
N1 C2 #3 H15 39 63 5 0 120.580 -0.547 0.005 -0.004 0.654
H15 C2 #3 N1 5 63 39 0 120.580 -0.547 0.002 0.000 0.009
C3 C2 #3 H15 64 63 5 0 130.997 -0.724 0.007 -0.005 0.370
H15 C2 #3 C3 5 63 64 0 130.997 -0.724 0.002 0.000 0.055
C2 C3 #4 C9 63 64 64 0 106.576 -1.663 0.007 -0.006 0.206
C9 C3 #4 C2 64 64 63 0 106.576 -1.663 0.017 -0.002 0.030
C2 C3 #4 C10 63 64 1 0 126.428 -1.613 0.007 -0.008 0.300
C10 C3 #4 C2 1 64 63 0 126.428 -1.613 0.031 -0.037 0.300
C9 C3 #4 C10 64 64 1 0 126.980 -1.081 0.017 -0.014 0.300
C10 C3 #4 C9 1 64 64 0 126.980 -1.081 0.031 -0.025 0.300
C5 C4 #5 C9 37 37 64 0 119.607 7.040 0.025 -0.103 -0.229
C9 C4 #5 C5 64 37 37 0 119.607 7.040 0.031 -0.126 -0.229
C5 C4 #5 H16 37 37 5 0 120.296 -0.275 0.025 -0.004 0.250
H16 C4 #5 C5 5 37 37 0 120.296 -0.275 0.002 0.000 0.279
C9 C4 #5 H16 64 37 5 0 120.094 -1.352 0.031 -0.039 0.364
H16 C4 #5 C9 5 37 64 0 120.094 -1.352 0.002 -0.001 0.167
C4 C5 #6 C6 37 37 37 0 120.590 0.613 0.025 -0.016 -0.411
C6 C5 #6 C4 37 37 37 0 120.590 0.613 0.019 -0.012 -0.411
C4 C5 #6 H17 37 37 5 0 119.485 -1.086 0.025 -0.017 0.250
H17 C5 #6 C4 5 37 37 0 119.485 -1.086 0.003 -0.002 0.279
C6 C5 #6 H17 37 37 5 0 119.924 -0.647 0.019 -0.008 0.250
H17 C5 #6 C6 5 37 37 0 119.924 -0.647 0.003 -0.001 0.279
C5 C6 #7 C7 37 37 37 0 120.996 1.019 0.019 -0.020 -0.411
C7 C6 #7 C5 37 37 37 0 120.996 1.019 0.024 -0.025 -0.411
C5 C6 #7 H18 37 37 5 0 119.553 -1.018 0.019 -0.012 0.250
H18 C6 #7 C5 5 37 37 0 119.553 -1.018 0.003 -0.002 0.279
C7 C6 #7 H18 37 37 5 0 119.451 -1.120 0.024 -0.017 0.250
H18 C6 #7 C7 5 37 37 0 119.451 -1.120 0.003 -0.003 0.279
C6 C7 #8 C8 37 37 63 0 117.616 6.373 0.024 -0.067 -0.173
C8 C7 #8 C6 63 37 37 0 117.616 6.373 0.028 -0.097 -0.215
C6 C7 #8 H19 37 37 5 0 120.805 0.234 0.024 0.004 0.250
H19 C7 #8 C6 5 37 37 0 120.805 0.234 0.001 0.000 0.279
C8 C7 #8 H19 63 37 5 0 121.579 0.341 0.028 0.011 0.434
H19 C7 #8 C8 5 37 63 0 121.579 0.341 0.001 0.000 0.216
N1 C8 #9 C7 39 63 37 0 130.157 -1.889 0.011 -0.026 0.523
C7 C8 #9 N1 37 63 39 0 130.157 -1.889 0.028 -0.024 0.178
N1 C8 #9 C9 39 63 64 0 107.039 -0.216 0.011 -0.002 0.422
C9 C8 #9 N1 64 63 39 0 107.039 -0.216 0.018 -0.004 0.409
C7 C8 #9 C9 37 63 64 0 122.803 -0.078 0.028 0.000 -0.045
C9 C8 #9 C7 64 63 37 0 122.803 -0.078 0.018 -0.002 0.497
C3 C9 #10 C4 64 64 37 0 133.994 -2.093 0.017 -0.033 0.377
C4 C9 #10 C3 37 64 64 0 133.994 -2.093 0.031 -0.045 0.277
C3 C9 #10 C8 64 64 63 0 107.619 -0.620 0.017 -0.001 0.030
C8 C9 #10 C3 63 64 64 0 107.619 -0.620 0.018 -0.006 0.206
C4 C9 #10 C8 37 64 63 0 118.387 0.421 0.031 0.002 0.059
C8 C9 #10 C4 63 64 37 0 118.387 0.421 0.018 0.006 0.299
N11 C10 #11 C3 8 1 64 0 111.240 3.113 0.022 0.051 0.300
C3 C10 #11 N11 64 1 8 0 111.240 3.113 0.031 0.072 0.300
N11 C10 #11 H20 8 1 5 0 109.872 -0.425 0.022 -0.008 0.358
H20 C10 #11 N11 5 1 8 0 109.872 -0.425 0.005 0.000 0.027
N11 C10 #11 H21 8 1 5 0 111.139 0.842 0.022 0.016 0.358
H21 C10 #11 N11 5 1 8 0 111.139 0.842 0.005 0.000 0.027
C3 C10 #11 H20 64 1 5 0 107.137 -3.320 0.031 -0.077 0.300
H20 C10 #11 C3 5 1 64 0 107.137 -3.320 0.005 -0.004 0.100
C3 C10 #11 H21 64 1 5 0 110.543 0.086 0.031 0.002 0.300
H21 C10 #11 C3 5 1 64 0 110.543 0.086 0.005 0.000 0.100
H20 C10 #11 H21 5 1 5 0 106.728 -2.108 0.005 -0.003 0.115
H21 C10 #11 H20 5 1 5 0 106.728 -2.108 0.005 -0.003 0.115
N11 C12 #12 H25 8 1 5 0 110.626 0.329 0.012 0.004 0.358
H25 C12 #12 N11 5 1 8 0 110.626 0.329 0.003 0.000 0.027
N11 C12 #12 H26 8 1 5 0 110.634 0.337 0.012 0.004 0.358
H26 C12 #12 N11 5 1 8 0 110.634 0.337 0.003 0.000 0.027
N11 C12 #12 H27 8 1 5 0 112.216 1.919 0.012 0.021 0.358
H27 C12 #12 N11 5 1 8 0 112.216 1.919 0.003 0.000 0.027
H25 C12 #12 H26 5 1 5 0 106.424 -2.412 0.003 -0.002 0.115
H26 C12 #12 H25 5 1 5 0 106.424 -2.412 0.003 -0.002 0.115
H25 C12 #12 H27 5 1 5 0 108.354 -0.482 0.003 0.000 0.115
H27 C12 #12 H25 5 1 5 0 108.354 -0.482 0.003 0.000 0.115
H26 C12 #12 H27 5 1 5 0 108.377 -0.459 0.003 0.000 0.115
H27 C12 #12 H26 5 1 5 0 108.377 -0.459 0.003 0.000 0.115
N11 C13 #13 H22 8 1 5 0 111.538 1.241 0.014 0.015 0.358
H22 C13 #13 N11 5 1 8 0 111.538 1.241 0.002 0.000 0.027
N11 C13 #13 H23 8 1 5 0 110.396 0.099 0.014 0.001 0.358
H23 C13 #13 N11 5 1 8 0 110.396 0.099 0.003 0.000 0.027
N11 C13 #13 H24 8 1 5 0 112.169 1.872 0.014 0.023 0.358
H24 C13 #13 N11 5 1 8 0 112.169 1.872 0.003 0.000 0.027
H22 C13 #13 H23 5 1 5 0 105.905 -2.931 0.002 -0.002 0.115
H23 C13 #13 H22 5 1 5 0 105.905 -2.931 0.003 -0.003 0.115
H22 C13 #13 H24 5 1 5 0 108.483 -0.353 0.002 0.000 0.115
H24 C13 #13 H22 5 1 5 0 108.483 -0.353 0.003 0.000 0.115
H23 C13 #13 H24 5 1 5 0 108.094 -0.742 0.003 -0.001 0.115
H24 C13 #13 H23 5 1 5 0 108.094 -0.742 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4581
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C8 H14 #14 63 39 63 23 -0.264 0.000 -0.014
C2 N1 H14 C8 #9 63 39 23 63 0.303 0.000 -0.014
C8 N1 H14 C2 #3 63 39 23 63 -0.300 0.000 -0.014
C10 N11 C12 C13 #13 1 8 1 1 51.844 0.000 0.000
C10 N11 C13 C12 #12 1 8 1 1 -52.808 0.000 0.000
C12 N11 C13 C10 #11 1 8 1 1 51.849 0.000 0.000
N1 C2 C3 H15 #15 39 63 64 5 0.000 0.000 0.019
N1 C2 H15 C3 #4 39 63 5 64 0.000 0.000 0.019
C3 C2 H15 N1 #1 64 63 5 39 0.000 0.000 0.019
C2 C3 C9 C10 #11 63 64 64 1 1.071 0.001 0.040
C2 C3 C10 C9 #10 63 64 1 64 -1.275 0.001 0.040
C9 C3 C10 C2 #3 64 64 1 63 1.285 0.001 0.040
C5 C4 C9 H16 #16 37 37 64 5 0.592 0.000 0.012
C5 C4 H16 C9 #10 37 37 5 64 -0.596 0.000 0.012
C9 C4 H16 C5 #6 64 37 5 37 0.595 0.000 0.012
C4 C5 C6 H17 #17 37 37 37 5 -0.227 0.000 0.015
C4 C5 H17 C6 #7 37 37 5 37 0.224 0.000 0.015
C6 C5 H17 C4 #5 37 37 5 37 -0.225 0.000 0.015
C5 C6 C7 H18 #18 37 37 37 5 -0.204 0.000 0.015
C5 C6 H18 C7 #8 37 37 5 37 0.201 0.000 0.015
C7 C6 H18 C5 #6 37 37 5 37 -0.201 0.000 0.015
C6 C7 C8 H19 #19 37 37 63 5 -0.096 0.000 0.008
C6 C7 H19 C8 #9 37 37 5 63 0.099 0.000 0.008
C8 C7 H19 C6 #7 63 37 5 37 -0.100 0.000 0.008
N1 C8 C7 C9 #10 39 63 37 64 -0.111 0.000 0.010
N1 C8 C9 C7 #8 39 63 64 37 0.088 0.000 0.010
C7 C8 C9 N1 #1 37 63 64 39 -0.101 0.000 0.010
C3 C9 C4 C8 #9 64 64 37 63 0.000 0.000 -0.011
C3 C9 C8 C4 #5 64 64 63 37 0.000 0.000 -0.011
C4 C9 C8 C3 #4 37 64 63 64 0.000 0.000 -0.011
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0042
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #3 C3 #4 C9 39 63 64 64 0 -0.302 0.000 0.000 7.000 0.000
N1 C2 #3 C3 #4 C10 39 63 64 1 0 -178.972 0.002 0.000 7.000 0.000
N1 C8 #9 C7 #8 C6 39 63 37 37 0 179.782 0.000 0.000 7.000 0.000
N1 C8 #9 C7 #8 H19 39 63 37 5 0 -0.105 0.000 0.000 7.000 0.000
N1 C8 #9 C9 #10 C3 39 63 64 64 0 0.321 0.000 0.000 7.000 0.000
N1 C8 #9 C9 #10 C4 39 63 64 37 0 -179.643 0.000 0.000 7.000 0.000
N11 C10 #11 C3 #4 C2 8 1 64 63 0 -114.724 0.000 0.000 0.000 0.000
N11 C10 #11 C3 #4 C9 8 1 64 64 0 66.872 0.000 0.000 0.000 0.000
C2 N1 #1 C8 #9 C7 63 39 63 37 0 179.593 0.000 0.000 4.000 0.000
C2 N1 #1 C8 #9 C9 63 39 63 64 0 -0.522 0.000 0.000 4.000 0.000
C2 C3 #4 C9 #10 C4 63 64 64 37 0 179.943 0.000 0.000 7.000 0.000
C2 C3 #4 C9 #10 C8 63 64 64 63 0 -0.014 0.000 0.000 7.000 0.000
C2 C3 #4 C10 #11 H20 63 64 1 5 0 125.177 0.000 0.000 0.000 0.000
C2 C3 #4 C10 #11 H21 63 64 1 5 0 9.251 0.000 0.000 0.000 0.000
C3 C2 #3 N1 #1 C8 64 63 39 63 0 0.521 0.000 0.000 4.000 0.000
C3 C2 #3 N1 #1 H14 64 63 39 23 0 -179.803 0.000 0.000 4.000 0.000
C3 C9 #10 C4 #5 C5 64 64 37 37 0 179.828 0.000 0.000 7.000 0.000
C3 C9 #10 C4 #5 H16 64 64 37 5 0 -0.856 0.002 0.000 7.000 0.000
C3 C9 #10 C8 #9 C7 64 64 63 37 0 -179.784 0.000 0.000 7.000 0.000
C3 C10 #11 N11 #2 C12 64 1 8 1 0 -169.045 0.029 0.000 -0.300 0.500
C3 C10 #11 N11 #2 C13 64 1 8 1 0 68.813 -0.235 0.000 -0.300 0.500
C4 C5 #6 C6 #7 C7 37 37 37 37 0 0.141 0.000 0.000 7.000 0.000
C4 C5 #6 C6 #7 H18 37 37 37 5 0 179.907 0.000 0.000 7.000 0.000
C4 C9 #10 C3 #4 C10 37 64 64 1 0 -1.398 0.004 0.000 7.000 0.000
C4 C9 #10 C8 #9 C7 37 64 63 37 0 0.251 0.000 0.000 7.000 0.000
C5 C4 #5 C9 #10 C8 37 37 64 63 0 -0.219 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 C8 37 37 37 63 0 -0.113 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 H19 37 37 37 5 0 179.775 0.000 0.000 7.000 0.000
C6 C5 #6 C4 #5 C9 37 37 37 64 0 0.029 0.000 0.000 7.000 0.000
C6 C5 #6 C4 #5 H16 37 37 37 5 0 -179.285 0.001 0.000 7.000 0.000
C6 C7 #8 C8 #9 C9 37 37 63 64 0 -0.086 0.000 0.000 7.000 0.000
C7 C6 #7 C5 #6 H17 37 37 37 5 0 -179.597 0.000 0.000 7.000 0.000
C7 C8 #9 N1 #1 H14 37 63 39 23 0 -0.087 0.000 0.000 4.000 0.000
C8 N1 #1 C2 #3 H15 63 39 63 5 0 -179.529 0.000 0.000 4.000 0.000
C8 C7 #8 C6 #7 H18 63 37 37 5 0 -179.879 0.000 0.000 7.000 0.000
C8 C9 #10 C3 #4 C10 63 64 64 1 0 178.646 0.004 0.000 7.000 0.000
C8 C9 #10 C4 #5 H16 63 64 37 5 0 179.097 0.002 0.000 7.000 0.000
C9 C3 #4 C2 #3 H15 64 64 63 5 0 179.755 0.000 0.000 7.000 0.000
C9 C3 #4 C10 #11 H20 64 64 1 5 0 -53.226 0.000 0.000 0.000 0.000
C9 C3 #4 C10 #11 H21 64 64 1 5 0 -169.152 0.000 0.000 0.000 0.000
C9 C4 #5 C5 #6 H17 64 37 37 5 0 179.769 0.000 0.000 7.000 0.000
C9 C8 #9 N1 #1 H14 64 63 39 23 0 179.798 0.000 0.000 4.000 0.000
C9 C8 #9 C7 #8 H19 64 63 37 5 0 -179.973 0.000 0.000 7.000 0.000
C10 N11 #2 C12 #12 H25 1 8 1 5 0 177.646 0.002 0.393 -0.385 0.562
C10 N11 #2 C12 #12 H26 1 8 1 5 0 59.965 0.006 0.393 -0.385 0.562
C10 N11 #2 C12 #12 H27 1 8 1 5 0 -61.212 -0.004 0.393 -0.385 0.562
C10 N11 #2 C13 #13 H22 1 8 1 5 0 -63.718 -0.021 0.393 -0.385 0.562
C10 N11 #2 C13 #13 H23 1 8 1 5 0 178.827 0.000 0.393 -0.385 0.562
C10 N11 #2 C13 #13 H24 1 8 1 5 0 58.209 0.023 0.393 -0.385 0.562
C10 C3 #4 C2 #3 H15 1 64 63 5 0 1.086 0.003 0.000 7.000 0.000
C12 N11 #2 C10 #11 H20 1 8 1 5 0 -50.579 0.125 0.393 -0.385 0.562
C12 N11 #2 C10 #11 H21 1 8 1 5 0 67.318 -0.035 0.393 -0.385 0.562
C12 N11 #2 C13 #13 H22 1 8 1 5 0 174.147 0.010 0.393 -0.385 0.562
C12 N11 #2 C13 #13 H23 1 8 1 5 0 56.691 0.040 0.393 -0.385 0.562
C12 N11 #2 C13 #13 H24 1 8 1 5 0 -63.926 -0.022 0.393 -0.385 0.562
C13 N11 #2 C10 #11 H20 1 8 1 5 0 -172.722 0.016 0.393 -0.385 0.562
C13 N11 #2 C10 #11 H21 1 8 1 5 0 -54.824 0.063 0.393 -0.385 0.562
C13 N11 #2 C12 #12 H25 1 8 1 5 0 -59.060 0.015 0.393 -0.385 0.562
C13 N11 #2 C12 #12 H26 1 8 1 5 0 -176.741 0.003 0.393 -0.385 0.562
C13 N11 #2 C12 #12 H27 1 8 1 5 0 62.082 -0.010 0.393 -0.385 0.562
H14 N1 #1 C2 #3 H15 23 39 63 5 0 0.147 0.000 0.000 4.000 0.000
H16 C4 #5 C5 #6 H17 5 37 37 5 0 0.454 0.000 0.000 7.000 0.000
H17 C5 #6 C6 #7 H18 5 37 37 5 0 0.169 0.000 0.000 7.000 0.000
H18 C6 #7 C7 #8 H19 5 37 37 5 0 0.009 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0259
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
18.740 20.383 44.863 -24.480 -1.648 0.005
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N11 #2 N1 #1 4.526 -0.050 0.015 -0.065 -1.951 4.006 0.072
C2 #3 N11 #2 3.543 0.069 0.436 -0.367 16.933 4.115 0.069
C4 #5 N1 #1 3.552 0.050 0.397 -0.348 -0.344 4.095 0.069
C4 #5 N11 #2 3.562 0.055 0.410 -0.354 11.171 4.115 0.069
C4 #5 C2 #3 3.656 0.037 0.368 -0.331 3.040 4.193 0.068
C5 #6 N1 #1 4.121 -0.069 0.064 -0.132 -0.397 4.095 0.069
C5 #6 C2 #3 4.617 -0.053 0.019 -0.072 3.219 4.193 0.068
C5 #6 C3 #4 3.828 -0.034 0.212 -0.246 1.744 4.193 0.068
C6 #7 N1 #1 3.722 -0.030 0.227 -0.257 -0.329 4.095 0.069
C6 #7 C2 #3 4.600 -0.053 0.020 -0.074 3.231 4.193 0.068
C6 #7 C3 #4 4.212 -0.068 0.064 -0.132 2.115 4.193 0.068
C7 #8 C2 #3 3.622 0.060 0.411 -0.352 3.068 4.193 0.068
C7 #8 C3 #4 3.629 0.055 0.402 -0.347 1.838 4.193 0.068
C7 #8 C4 #5 2.825 3.565 5.296 -1.730 1.949 4.193 0.068
C8 #9 N11 #2 4.409 -0.060 0.028 -0.088 9.145 4.115 0.069
C8 #9 C5 #6 2.765 4.391 6.374 -1.983 2.012 4.193 0.068
C9 #10 N11 #2 3.217 0.598 1.281 -0.683 0.000 4.115 0.069
C9 #10 C6 #7 2.805 3.822 5.631 -1.810 0.000 4.193 0.068
C10 #11 N1 #1 3.688 -0.051 0.172 -0.223 0.998 3.961 0.070
C10 #11 C4 #5 3.321 0.281 0.783 -0.502 -4.997 4.075 0.067
C10 #11 C5 #6 4.702 -0.042 0.010 -0.052 -4.727 4.075 0.067
C10 #11 C8 #9 3.742 -0.038 0.194 -0.232 -4.491 4.075 0.067
C12 #12 C3 #4 3.733 -0.036 0.199 -0.236 -3.217 4.075 0.067
C12 #12 C4 #5 4.614 -0.046 0.013 -0.059 -2.883 4.075 0.067
C12 #12 C9 #10 4.497 -0.051 0.018 -0.070 0.000 4.075 0.067
C13 #13 C2 #3 3.627 -0.001 0.283 -0.284 -7.353 4.075 0.067
C13 #13 C3 #4 2.997 1.332 2.304 -0.972 -3.995 4.075 0.067
C13 #13 C4 #5 4.451 -0.053 0.021 -0.075 -2.988 4.075 0.067
C13 #13 C9 #10 3.862 -0.058 0.131 -0.189 0.000 4.075 0.067
H14 #14 C3 #4 3.206 -0.026 0.067 -0.092 -3.738 3.403 0.031
H14 #14 C7 #8 2.858 0.068 0.263 -0.195 -3.469 3.403 0.031
H14 #14 C9 #10 3.200 -0.025 0.068 -0.094 0.000 3.403 0.031
H15 #15 C8 #9 3.267 0.024 0.154 -0.130 -1.708 3.793 0.025
H15 #15 C9 #10 3.326 0.009 0.125 -0.116 0.000 3.793 0.025
H15 #15 C10 #11 3.010 0.068 0.248 -0.180 5.507 3.599 0.028
H15 #15 C13 #13 3.843 -0.025 0.012 -0.037 3.455 3.599 0.028
H15 #15 H14 #14 2.504 -0.004 0.082 -0.086 3.949 2.792 0.021
H16 #16 N11 #2 3.148 0.031 0.181 -0.150 -12.617 3.667 0.028
H16 #16 C3 #4 2.953 0.227 0.476 -0.249 -2.252 3.793 0.025
H16 #16 C6 #7 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H16 #16 C7 #8 3.911 -0.024 0.017 -0.040 -1.886 3.793 0.025
H16 #16 C8 #9 3.399 -0.004 0.096 -0.101 -1.642 3.793 0.025
H16 #16 C10 #11 3.139 0.015 0.152 -0.137 7.044 3.599 0.028
H17 #17 C7 #8 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025
H17 #17 C8 #9 3.852 -0.024 0.020 -0.044 -1.935 3.793 0.025
H17 #17 C9 #10 3.412 -0.006 0.092 -0.098 0.000 3.793 0.025
H17 #17 H16 #16 2.482 0.053 0.191 -0.138 2.213 2.970 0.022
H18 #18 C4 #5 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H18 #18 C8 #9 3.384 -0.002 0.101 -0.103 -1.649 3.793 0.025
H18 #18 C9 #10 3.892 -0.024 0.018 -0.041 0.000 3.793 0.025
H18 #18 H17 #17 2.471 0.059 0.201 -0.143 2.223 2.970 0.022
H19 #19 N1 #1 2.858 0.223 0.493 -0.269 0.427 3.633 0.028
H19 #19 C4 #5 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025
H19 #19 C5 #6 3.413 -0.006 0.091 -0.098 -1.618 3.793 0.025
H19 #19 C9 #10 3.438 -0.009 0.084 -0.093 0.000 3.793 0.025
H19 #19 H14 #14 2.810 -0.021 0.019 -0.041 4.703 2.792 0.021
H19 #19 H18 #18 2.488 0.050 0.186 -0.136 2.208 2.970 0.022
H20 #20 C2 #3 3.269 0.024 0.153 -0.129 0.000 3.793 0.025
H20 #20 C4 #5 3.237 0.034 0.172 -0.138 0.000 3.793 0.025
H20 #20 C9 #10 2.862 0.353 0.658 -0.304 0.000 3.793 0.025
H20 #20 C12 #12 2.577 0.771 1.258 -0.486 0.000 3.599 0.028
H20 #20 C13 #13 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028
H20 #20 H16 #16 2.867 -0.021 0.034 -0.054 0.000 2.970 0.022
H21 #21 C2 #3 2.714 0.682 1.109 -0.428 0.000 3.793 0.025
H21 #21 C9 #10 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025
H21 #21 C12 #12 2.729 0.377 0.714 -0.337 0.000 3.599 0.028
H21 #21 C13 #13 2.667 0.511 0.902 -0.391 0.000 3.599 0.028
H21 #21 H15 #15 2.734 -0.013 0.061 -0.074 0.000 2.970 0.022
H22 #22 N1 #1 3.856 -0.025 0.013 -0.038 0.000 3.633 0.028
H22 #22 C2 #3 3.086 0.108 0.295 -0.188 0.000 3.793 0.025
H22 #22 C3 #4 2.710 0.694 1.126 -0.432 0.000 3.793 0.025
H22 #22 C8 #9 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025
H22 #22 C9 #10 3.417 -0.007 0.090 -0.097 0.000 3.793 0.025
H22 #22 C10 #11 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H22 #22 C12 #12 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H22 #22 H21 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H23 #23 C3 #4 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025
H23 #23 C10 #11 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028
H23 #23 C12 #12 2.624 0.623 1.057 -0.433 0.000 3.599 0.028
H24 #24 C2 #3 3.785 -0.025 0.025 -0.050 0.000 3.793 0.025
H24 #24 C3 #4 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025
H24 #24 C10 #11 2.705 0.425 0.782 -0.357 0.000 3.599 0.028
H24 #24 C12 #12 2.708 0.418 0.772 -0.354 0.000 3.599 0.028
H24 #24 H21 #21 2.472 0.059 0.201 -0.142 0.000 2.970 0.022
H25 #25 C10 #11 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028
H25 #25 C13 #13 2.646 0.564 0.975 -0.411 0.000 3.599 0.028
H25 #25 H23 #23 2.397 0.110 0.283 -0.174 0.000 2.970 0.022
H25 #25 H24 #24 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H26 #26 C3 #4 3.981 -0.023 0.013 -0.036 0.000 3.793 0.025
H26 #26 C10 #11 2.658 0.533 0.932 -0.399 0.000 3.599 0.028
H26 #26 C13 #13 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028
H26 #26 H20 #20 2.356 0.148 0.342 -0.194 0.000 2.970 0.022
H26 #26 H21 #21 3.117 -0.020 0.012 -0.031 0.000 2.970 0.022
H27 #27 C10 #11 2.691 0.454 0.822 -0.368 0.000 3.599 0.028
H27 #27 C13 #13 2.694 0.449 0.815 -0.366 0.000 3.599 0.028
H27 #27 H20 #20 2.927 -0.021 0.026 -0.047 0.000 2.970 0.022
H27 #27 H21 #21 2.559 0.021 0.135 -0.114 0.000 2.970 0.022
H27 #27 H23 #23 3.014 -0.021 0.018 -0.039 0.000 2.970 0.022
H27 #27 H24 #24 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4A,4B-DIFLUORO-4A,4B,8A,8B-TETRAHYDRO-1,3,6,8-TETRAMETHYLCY 981051408
New Structure Name/Conformational Index: CONBAI
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 12
PI PAIR ON SP2-N 16
SUBRING 3 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN
N3 #5 NC=O C3 #6 CR C4 #7 C=ON O4 #8 O=CN
C5 #9 CR4R F5 #10 F C6 #11 CR4R N1_ #12 NC=O
C1_ #13 CR C2_ #14 CONN O2_ #15 O=CN N3_ #16 NC=O
C3_ #17 CR C4_ #18 C=ON O4_ #19 O=CN C5_ #20 CR4R
F5_ #21 F C6_ #22 CR4R H11 #23 HC H12 #24 HC
H13 #25 HC H31 #26 HC H32 #27 HC H33 #28 HC
H6 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC
H34 #33 HC H35 #34 HC H36 #35 HC H6_ #36 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7
N3 #5 10 C3 #6 1 C4 #7 3 O4 #8 7
C5 #9 20 F5 #10 11 C6 #11 20 N1_ #12 10
C1_ #13 1 C2_ #14 3 O2_ #15 7 N3_ #16 10
C3_ #17 1 C4_ #18 3 O4_ #19 7 C5_ #20 20
F5_ #21 11 C6_ #22 20 H11 #23 5 H12 #24 5
H13 #25 5 H31 #26 5 H32 #27 5 H33 #28 5
H6 #29 5 H14 #30 5 H15 #31 5 H16 #32 5
H34 #33 5 H35 #34 5 H36 #35 5 H6_ #36 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000
N3 #5 0.000 C3 #6 0.000 C4 #7 0.000 O4 #8 0.000
C5 #9 0.000 F5 #10 0.000 C6 #11 0.000 N1_ #12 0.000
C1_ #13 0.000 C2_ #14 0.000 O2_ #15 0.000 N3_ #16 0.000
C3_ #17 0.000 C4_ #18 0.000 O4_ #19 0.000 C5_ #20 0.000
F5_ #21 0.000 C6_ #22 0.000 H11 #23 0.000 H12 #24 0.000
H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000
H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000
H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.585 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570
N3 #5 -0.420 C3 #6 0.300 C4 #7 0.577 O4 #8 -0.570
C5 #9 0.351 F5 #10 -0.298 C6 #11 0.225 N1_ #12 -0.585
C1_ #13 0.300 C2_ #14 0.690 O2_ #15 -0.570 N3_ #16 -0.420
C3_ #17 0.300 C4_ #18 0.577 O4_ #19 -0.570 C5_ #20 0.351
F5_ #21 -0.298 C6_ #22 0.225 H11 #23 0.000 H12 #24 0.000
H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000
H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000
H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -127.16491
Bond Stretching 4.01585
Angle Bending 13.67081
Out-of-Plane Bending -0.31985
Stretch-Bend -2.49314
Bond Torsion
Rotatable Bonds -5.19626
Ring Bonds 1.96319
Total Torsion -3.23307
Nonbonded
vdW Repulsion 80.98323
vdW Attraction -50.02360
Net vdW 30.95963
Electrostatic -169.76513
RMS gradient = 3.49E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 10 1 0 1.459 1.436 0.023 0.163 4.664
N1 #1 C2 #3 10 3 0 1.390 1.369 0.021 0.180 5.829
N1 #1 C6 #11 10 20 0 1.479 1.456 0.023 0.152 4.240
C1 #2 H11 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #2 H12 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #2 H13 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #3 O2 #4 3 7 0 1.231 1.222 0.009 0.081 12.950
C2 #3 N3 #5 3 10 0 1.393 1.369 0.024 0.228 5.829
N3 #5 C3 #6 10 1 0 1.455 1.436 0.019 0.115 4.664
N3 #5 C4 #7 10 3 0 1.404 1.369 0.035 0.483 5.829
C3 #6 H31 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #6 H32 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H33 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #7 O4 #8 3 7 0 1.239 1.222 0.017 0.257 12.950
C4 #7 C5 #9 3 20 0 1.543 1.530 0.013 0.041 3.298
C5 #9 F5 #10 20 11 0 1.363 1.348 0.015 0.104 6.339
C5 #9 C6 #11 20 20 0 1.539 1.526 0.013 0.044 3.663
C5 #9 C5_ #20 20 20 0 1.566 1.526 0.040 0.389 3.663
C6 #11 C6_ #22 20 20 0 1.551 1.526 0.025 0.161 3.663
C6 #11 H6 #29 20 5 0 1.097 1.093 0.004 0.007 4.852
N1_ #12 C1_ #13 10 1 0 1.457 1.436 0.021 0.137 4.664
N1_ #12 C2_ #14 10 3 0 1.388 1.369 0.019 0.143 5.829
N1_ #12 C6_ #22 10 20 0 1.473 1.456 0.017 0.087 4.240
C1_ #13 H14 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C1_ #13 H15 #31 1 5 0 1.094 1.093 0.001 0.000 4.766
C1_ #13 H16 #32 1 5 0 1.094 1.093 0.001 0.000 4.766
C2_ #14 O2_ #15 3 7 0 1.231 1.222 0.009 0.078 12.950
C2_ #14 N3_ #16 3 10 0 1.393 1.369 0.024 0.224 5.829
N3_ #16 C3_ #17 10 1 0 1.454 1.436 0.018 0.103 4.664
N3_ #16 C4_ #18 10 3 0 1.401 1.369 0.032 0.412 5.829
C3_ #17 H34 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C3_ #17 H35 #34 1 5 0 1.095 1.093 0.002 0.001 4.766
C3_ #17 H36 #35 1 5 0 1.094 1.093 0.001 0.001 4.766
C4_ #18 O4_ #19 3 7 0 1.239 1.222 0.017 0.252 12.950
C4_ #18 C5_ #20 3 20 0 1.549 1.530 0.019 0.080 3.298
C5_ #20 F5_ #21 20 11 0 1.360 1.348 0.012 0.061 6.339
C5_ #20 C6_ #22 20 20 0 1.532 1.526 0.006 0.010 3.663
C6_ #22 H6_ #36 20 5 0 1.100 1.093 0.007 0.017 4.852
TOTAL BOND STRAIN ENERGY = 4.0159
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 116.284 119.600 -3.316 0.202 0.821
C1 N1 #1 C6 1 10 20 0 117.562 119.679 -2.117 0.096 0.960
C2 N1 #1 C6 3 10 20 0 124.978 122.540 2.438 0.120 0.936
N1 C1 #2 H11 10 1 5 0 108.969 107.646 1.323 0.028 0.740
N1 C1 #2 H12 10 1 5 0 109.344 107.646 1.698 0.046 0.740
N1 C1 #2 H13 10 1 5 0 110.801 107.646 3.155 0.158 0.740
H11 C1 #2 H12 5 1 5 0 109.049 108.836 0.213 0.001 0.516
H11 C1 #2 H13 5 1 5 0 109.749 108.836 0.913 0.009 0.516
H12 C1 #2 H13 5 1 5 0 108.903 108.836 0.067 0.000 0.516
N1 C2 #3 O2 10 3 7 0 120.642 127.152 -6.510 0.881 0.907
N1 C2 #3 N3 10 3 10 0 117.032 114.923 2.109 0.155 1.612
O2 C2 #3 N3 7 3 10 0 122.326 127.152 -4.826 0.479 0.907
C2 N3 #5 C3 3 10 1 0 116.812 119.600 -2.788 0.143 0.821
C2 N3 #5 C4 3 10 3 0 127.197 120.274 6.923 0.709 0.709
C3 N3 #5 C4 1 10 3 0 115.837 119.600 -3.763 0.262 0.821
N3 C3 #6 H31 10 1 5 0 108.230 107.646 0.584 0.006 0.740
N3 C3 #6 H32 10 1 5 0 111.841 107.646 4.195 0.277 0.740
N3 C3 #6 H33 10 1 5 0 110.683 107.646 3.037 0.146 0.740
H31 C3 #6 H32 5 1 5 0 108.966 108.836 0.130 0.000 0.516
H31 C3 #6 H33 5 1 5 0 108.849 108.836 0.013 0.000 0.516
H32 C3 #6 H33 5 1 5 0 108.218 108.836 -0.618 0.004 0.516
N3 C4 #7 O4 10 3 7 0 121.151 127.152 -6.001 0.746 0.907
N3 C4 #7 C5 10 3 20 0 116.470 115.213 1.257 0.035 1.019
O4 C4 #7 C5 7 3 20 0 122.369 129.492 -7.122 0.832 0.713
C4 C5 #9 F5 3 20 11 0 108.548 109.849 -1.301 0.044 1.184
C4 C5 #9 C6 3 20 20 0 115.659 118.273 -2.614 0.129 0.849
C4 C5 #9 C5_ 3 20 20 0 116.867 118.273 -1.406 0.037 0.849
F5 C5 #9 C6 11 20 20 0 112.317 116.673 -4.356 0.450 1.051
F5 C5 #9 C5_ 11 20 20 0 114.358 116.673 -2.315 0.126 1.051
C6 C5 #9 C5_ 20 20 20 4 88.060 90.294 -2.234 0.128 1.149
N1 C6 #11 C5 10 20 20 0 114.846 113.170 1.676 0.063 1.032
N1 C6 #11 C6_ 10 20 20 0 117.800 113.170 4.630 0.469 1.032
N1 C6 #11 H6 10 20 5 0 109.853 112.010 -2.157 0.069 0.663
C5 C6 #11 C6_ 20 20 20 4 87.126 90.294 -3.168 0.258 1.149
C5 C6 #11 H6 20 20 5 0 112.760 113.940 -1.180 0.017 0.564
C6_ C6 #11 H6 20 20 5 0 112.921 113.940 -1.019 0.013 0.564
C1_ N1_ #12 C2_ 1 10 3 0 117.619 119.600 -1.981 0.072 0.821
C1_ N1_ #12 C6_ 1 10 20 0 117.268 119.679 -2.411 0.124 0.960
C2_ N1_ #12 C6_ 3 10 20 0 124.629 122.540 2.089 0.088 0.936
N1_ C1_ #13 H14 10 1 5 0 108.500 107.646 0.854 0.012 0.740
N1_ C1_ #13 H15 10 1 5 0 110.528 107.646 2.882 0.132 0.740
N1_ C1_ #13 H16 10 1 5 0 109.948 107.646 2.302 0.085 0.740
H14 C1_ #13 H15 5 1 5 0 109.217 108.836 0.381 0.002 0.516
H14 C1_ #13 H16 5 1 5 0 109.828 108.836 0.992 0.011 0.516
H15 C1_ #13 H16 5 1 5 0 108.809 108.836 -0.027 0.000 0.516
N1_ C2_ #14 O2_ 10 3 7 0 121.081 127.152 -6.071 0.764 0.907
N1_ C2_ #14 N3_ 10 3 10 0 116.732 114.923 1.809 0.114 1.612
O2_ C2_ #14 N3_ 7 3 10 0 122.187 127.152 -4.965 0.507 0.907
C2_ N3_ #16 C3_ 3 10 1 0 116.579 119.600 -3.021 0.168 0.821
C2_ N3_ #16 C4_ 3 10 3 0 126.278 120.274 6.004 0.537 0.709
C3_ N3_ #16 C4_ 1 10 3 0 116.432 119.600 -3.168 0.185 0.821
N3_ C3_ #17 H34 10 1 5 0 111.362 107.646 3.716 0.218 0.740
N3_ C3_ #17 H35 10 1 5 0 108.371 107.646 0.725 0.008 0.740
N3_ C3_ #17 H36 10 1 5 0 110.735 107.646 3.089 0.151 0.740
H34 C3_ #17 H35 5 1 5 0 109.104 108.836 0.268 0.001 0.516
H34 C3_ #17 H36 5 1 5 0 108.329 108.836 -0.507 0.003 0.516
H35 C3_ #17 H36 5 1 5 0 108.897 108.836 0.061 0.000 0.516
N3_ C4_ #18 O4_ 10 3 7 0 121.254 127.152 -5.898 0.720 0.907
N3_ C4_ #18 C5_ 10 3 20 0 116.782 115.213 1.569 0.054 1.019
O4_ C4_ #18 C5_ 7 3 20 0 121.963 129.492 -7.529 0.933 0.713
C5 C5_ #20 C4_ 20 20 3 0 116.662 118.273 -1.611 0.049 0.849
C5 C5_ #20 F5_ 20 20 11 0 115.270 116.673 -1.403 0.046 1.051
C5 C5_ #20 C6_ 20 20 20 4 86.853 90.294 -3.441 0.305 1.149
C4_ C5_ #20 F5_ 3 20 11 0 108.018 109.849 -1.831 0.088 1.184
C4_ C5_ #20 C6_ 3 20 20 0 115.088 118.273 -3.185 0.193 0.849
F5_ C5_ #20 C6_ 11 20 20 0 113.994 116.673 -2.679 0.168 1.051
C6 C6_ #22 N1_ 20 20 10 0 117.905 113.170 4.735 0.490 1.032
C6 C6_ #22 C5_ 20 20 20 4 88.842 90.294 -1.452 0.054 1.149
C6 C6_ #22 H6_ 20 20 5 0 112.050 113.940 -1.890 0.045 0.564
N1_ C6_ #22 C5_ 10 20 20 0 114.873 113.170 1.703 0.065 1.032
N1_ C6_ #22 H6_ 10 20 5 0 110.551 112.010 -1.459 0.031 0.663
C5_ C6_ #22 H6_ 20 20 5 0 111.003 113.940 -2.937 0.109 0.564
TOTAL ANGLE STRAIN ENERGY = 13.6708
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 116.284 -3.316 0.023 0.004 -0.021
C2 N1 #1 C1 3 10 1 0 116.284 -3.316 0.021 -0.060 0.340
C1 N1 #1 C6 1 10 20 0 117.562 -2.117 0.023 -0.036 0.300
C6 N1 #1 C1 20 10 1 0 117.562 -2.117 0.023 -0.036 0.300
C2 N1 #1 C6 3 10 20 0 124.978 2.438 0.021 0.039 0.300
C6 N1 #1 C2 20 10 3 0 124.978 2.438 0.023 0.042 0.300
N1 C1 #2 H11 10 1 5 0 108.969 1.323 0.023 0.020 0.261
H11 C1 #2 N1 5 1 10 0 108.969 1.323 0.001 0.000 0.043
N1 C1 #2 H12 10 1 5 0 109.344 1.698 0.023 0.025 0.261
H12 C1 #2 N1 5 1 10 0 109.344 1.698 0.002 0.000 0.043
N1 C1 #2 H13 10 1 5 0 110.801 3.155 0.023 0.047 0.261
H13 C1 #2 N1 5 1 10 0 110.801 3.155 0.000 0.000 0.043
H11 C1 #2 H12 5 1 5 0 109.049 0.213 0.001 0.000 0.115
H12 C1 #2 H11 5 1 5 0 109.049 0.213 0.002 0.000 0.115
H11 C1 #2 H13 5 1 5 0 109.749 0.913 0.001 0.000 0.115
H13 C1 #2 H11 5 1 5 0 109.749 0.913 0.000 0.000 0.115
H12 C1 #2 H13 5 1 5 0 108.903 0.067 0.002 0.000 0.115
H13 C1 #2 H12 5 1 5 0 108.903 0.067 0.000 0.000 0.115
N1 C2 #3 O2 10 3 7 0 120.642 -6.510 0.021 -0.122 0.353
O2 C2 #3 N1 7 3 10 0 120.642 -6.510 0.009 -0.119 0.771
N1 C2 #3 N3 10 3 10 0 117.032 2.109 0.021 0.118 1.050
N3 C2 #3 N1 10 3 10 0 117.032 2.109 0.024 0.133 1.050
O2 C2 #3 N3 7 3 10 0 122.326 -4.826 0.009 -0.088 0.771
N3 C2 #3 O2 10 3 7 0 122.326 -4.826 0.024 -0.102 0.353
C2 N3 #5 C3 3 10 1 0 116.812 -2.788 0.024 -0.057 0.340
C3 N3 #5 C2 1 10 3 0 116.812 -2.788 0.019 0.003 -0.021
C2 N3 #5 C4 3 10 3 0 127.197 6.923 0.024 -0.091 -0.219
C4 N3 #5 C2 3 10 3 0 127.197 6.923 0.035 -0.134 -0.219
C3 N3 #5 C4 1 10 3 0 115.837 -3.763 0.019 0.004 -0.021
C4 N3 #5 C3 3 10 1 0 115.837 -3.763 0.035 -0.113 0.340
N3 C3 #6 H31 10 1 5 0 108.230 0.584 0.019 0.007 0.261
H31 C3 #6 N3 5 1 10 0 108.230 0.584 0.002 0.000 0.043
N3 C3 #6 H32 10 1 5 0 111.841 4.195 0.019 0.052 0.261
H32 C3 #6 N3 5 1 10 0 111.841 4.195 0.001 0.000 0.043
N3 C3 #6 H33 10 1 5 0 110.683 3.037 0.019 0.038 0.261
H33 C3 #6 N3 5 1 10 0 110.683 3.037 0.002 0.001 0.043
H31 C3 #6 H32 5 1 5 0 108.966 0.130 0.002 0.000 0.115
H32 C3 #6 H31 5 1 5 0 108.966 0.130 0.001 0.000 0.115
H31 C3 #6 H33 5 1 5 0 108.849 0.013 0.002 0.000 0.115
H33 C3 #6 H31 5 1 5 0 108.849 0.013 0.002 0.000 0.115
H32 C3 #6 H33 5 1 5 0 108.218 -0.618 0.001 0.000 0.115
H33 C3 #6 H32 5 1 5 0 108.218 -0.618 0.002 0.000 0.115
N3 C4 #7 O4 10 3 7 0 121.151 -6.001 0.035 -0.187 0.353
O4 C4 #7 N3 7 3 10 0 121.151 -6.001 0.017 -0.196 0.771
N3 C4 #7 C5 10 3 20 0 116.470 1.257 0.035 0.033 0.300
C5 C4 #7 N3 20 3 10 0 116.470 1.257 0.013 0.013 0.300
O4 C4 #7 C5 7 3 20 0 122.369 -7.122 0.017 -0.262 0.865
C5 C4 #7 O4 20 3 7 0 122.369 -7.122 0.013 0.043 -0.181
C4 C5 #9 F5 3 20 11 0 108.548 -1.301 0.013 -0.013 0.300
F5 C5 #9 C4 11 20 3 0 108.548 -1.301 0.015 -0.015 0.300
C4 C5 #9 C6 3 20 20 0 115.659 -2.614 0.013 -0.026 0.300
C6 C5 #9 C4 20 20 3 0 115.659 -2.614 0.013 -0.026 0.300
C4 C5 #9 C5_ 3 20 20 0 116.867 -1.406 0.013 -0.014 0.300
C5_ C5 #9 C4 20 20 3 0 116.867 -1.406 0.040 -0.042 0.300
F5 C5 #9 C6 11 20 20 0 112.317 -4.356 0.015 -0.050 0.300
C6 C5 #9 F5 20 20 11 0 112.317 -4.356 0.013 -0.043 0.300
F5 C5 #9 C5_ 11 20 20 0 114.358 -2.315 0.015 -0.027 0.300
C5_ C5 #9 F5 20 20 11 0 114.358 -2.315 0.040 -0.070 0.300
C6 C5 #9 C5_ 20 20 20 4 88.060 -2.234 0.013 -0.021 0.283
C5_ C5 #9 C6 20 20 20 4 88.060 -2.234 0.040 -0.063 0.283
N1 C6 #11 C5 10 20 20 0 114.846 1.676 0.023 0.029 0.300
C5 C6 #11 N1 20 20 10 0 114.846 1.676 0.013 0.017 0.300
N1 C6 #11 C6_ 10 20 20 0 117.800 4.630 0.023 0.080 0.300
C6_ C6 #11 N1 20 20 10 0 117.800 4.630 0.025 0.088 0.300
N1 C6 #11 H6 10 20 5 0 109.853 -2.157 0.023 -0.037 0.300
H6 C6 #11 N1 5 20 10 0 109.853 -2.157 0.004 -0.002 0.100
C5 C6 #11 C6_ 20 20 20 4 87.126 -3.168 0.013 -0.029 0.283
C6_ C6 #11 C5 20 20 20 4 87.126 -3.168 0.025 -0.057 0.283
C5 C6 #11 H6 20 20 5 0 112.760 -1.180 0.013 -0.003 0.079
H6 C6 #11 C5 5 20 20 0 112.760 -1.180 0.004 -0.001 0.101
C6_ C6 #11 H6 20 20 5 0 112.921 -1.019 0.025 -0.005 0.079
H6 C6 #11 C6_ 5 20 20 0 112.921 -1.019 0.004 -0.001 0.101
C1_ N1_ #12 C2_ 1 10 3 0 117.619 -1.981 0.021 0.002 -0.021
C2_ N1_ #12 C1_ 3 10 1 0 117.619 -1.981 0.019 -0.032 0.340
C1_ N1_ #12 C6_ 1 10 20 0 117.268 -2.411 0.021 -0.037 0.300
C6_ N1_ #12 C1_ 20 10 1 0 117.268 -2.411 0.017 -0.031 0.300
C2_ N1_ #12 C6_ 3 10 20 0 124.629 2.089 0.019 0.030 0.300
C6_ N1_ #12 C2_ 20 10 3 0 124.629 2.089 0.017 0.027 0.300
N1_ C1_ #13 H14 10 1 5 0 108.500 0.854 0.021 0.012 0.261
H14 C1_ #13 N1_ 5 1 10 0 108.500 0.854 0.001 0.000 0.043
N1_ C1_ #13 H15 10 1 5 0 110.528 2.882 0.021 0.039 0.261
H15 C1_ #13 N1_ 5 1 10 0 110.528 2.882 0.001 0.000 0.043
N1_ C1_ #13 H16 10 1 5 0 109.948 2.302 0.021 0.031 0.261
H16 C1_ #13 N1_ 5 1 10 0 109.948 2.302 0.001 0.000 0.043
H14 C1_ #13 H15 5 1 5 0 109.217 0.381 0.001 0.000 0.115
H15 C1_ #13 H14 5 1 5 0 109.217 0.381 0.001 0.000 0.115
H14 C1_ #13 H16 5 1 5 0 109.828 0.992 0.001 0.000 0.115
H16 C1_ #13 H14 5 1 5 0 109.828 0.992 0.001 0.000 0.115
H15 C1_ #13 H16 5 1 5 0 108.809 -0.027 0.001 0.000 0.115
H16 C1_ #13 H15 5 1 5 0 108.809 -0.027 0.001 0.000 0.115
N1_ C2_ #14 O2_ 10 3 7 0 121.081 -6.071 0.019 -0.101 0.353
O2_ C2_ #14 N1_ 7 3 10 0 121.081 -6.071 0.009 -0.108 0.771
N1_ C2_ #14 N3_ 10 3 10 0 116.732 1.809 0.019 0.090 1.050
N3_ C2_ #14 N1_ 10 3 10 0 116.732 1.809 0.024 0.113 1.050
O2_ C2_ #14 N3_ 7 3 10 0 122.187 -4.965 0.009 -0.089 0.771
N3_ C2_ #14 O2_ 10 3 7 0 122.187 -4.965 0.024 -0.104 0.353
C2_ N3_ #16 C3_ 3 10 1 0 116.579 -3.021 0.024 -0.061 0.340
C3_ N3_ #16 C2_ 1 10 3 0 116.579 -3.021 0.018 0.003 -0.021
C2_ N3_ #16 C4_ 3 10 3 0 126.278 6.004 0.024 -0.078 -0.219
C4_ N3_ #16 C2_ 3 10 3 0 126.278 6.004 0.032 -0.107 -0.219
C3_ N3_ #16 C4_ 1 10 3 0 116.432 -3.168 0.018 0.003 -0.021
C4_ N3_ #16 C3_ 3 10 1 0 116.432 -3.168 0.032 -0.088 0.340
N3_ C3_ #17 H34 10 1 5 0 111.362 3.716 0.018 0.043 0.261
H34 C3_ #17 N3_ 5 1 10 0 111.362 3.716 0.001 0.000 0.043
N3_ C3_ #17 H35 10 1 5 0 108.371 0.725 0.018 0.008 0.261
H35 C3_ #17 N3_ 5 1 10 0 108.371 0.725 0.002 0.000 0.043
N3_ C3_ #17 H36 10 1 5 0 110.735 3.089 0.018 0.036 0.261
H36 C3_ #17 N3_ 5 1 10 0 110.735 3.089 0.001 0.000 0.043
H34 C3_ #17 H35 5 1 5 0 109.104 0.268 0.001 0.000 0.115
H35 C3_ #17 H34 5 1 5 0 109.104 0.268 0.002 0.000 0.115
H34 C3_ #17 H36 5 1 5 0 108.329 -0.507 0.001 0.000 0.115
H36 C3_ #17 H34 5 1 5 0 108.329 -0.507 0.001 0.000 0.115
H35 C3_ #17 H36 5 1 5 0 108.897 0.061 0.002 0.000 0.115
H36 C3_ #17 H35 5 1 5 0 108.897 0.061 0.001 0.000 0.115
N3_ C4_ #18 O4_ 10 3 7 0 121.254 -5.898 0.032 -0.169 0.353
O4_ C4_ #18 N3_ 7 3 10 0 121.254 -5.898 0.017 -0.191 0.771
N3_ C4_ #18 C5_ 10 3 20 0 116.782 1.569 0.032 0.038 0.300
C5_ C4_ #18 N3_ 20 3 10 0 116.782 1.569 0.019 0.022 0.300
O4_ C4_ #18 C5_ 7 3 20 0 121.963 -7.529 0.017 -0.274 0.865
C5_ C4_ #18 O4_ 20 3 7 0 121.963 -7.529 0.019 0.064 -0.181
C5 C5_ #20 C4_ 20 20 3 0 116.662 -1.611 0.040 -0.049 0.300
C4_ C5_ #20 C5 3 20 20 0 116.662 -1.611 0.019 -0.023 0.300
C5 C5_ #20 F5_ 20 20 11 0 115.270 -1.403 0.040 -0.042 0.300
F5_ C5_ #20 C5 11 20 20 0 115.270 -1.403 0.012 -0.012 0.300
C5 C5_ #20 C6_ 20 20 20 4 86.853 -3.441 0.040 -0.098 0.283
C6_ C5_ #20 C5 20 20 20 4 86.853 -3.441 0.006 -0.015 0.283
C4_ C5_ #20 F5_ 3 20 11 0 108.018 -1.831 0.019 -0.026 0.300
F5_ C5_ #20 C4_ 11 20 3 0 108.018 -1.831 0.012 -0.016 0.300
C4_ C5_ #20 C6_ 3 20 20 0 115.088 -3.185 0.019 -0.045 0.300
C6_ C5_ #20 C4_ 20 20 3 0 115.088 -3.185 0.006 -0.015 0.300
F5_ C5_ #20 C6_ 11 20 20 0 113.994 -2.679 0.012 -0.024 0.300
C6_ C5_ #20 F5_ 20 20 11 0 113.994 -2.679 0.006 -0.012 0.300
C6 C6_ #22 N1_ 20 20 10 0 117.905 4.735 0.025 0.090 0.300
N1_ C6_ #22 C6 10 20 20 0 117.905 4.735 0.017 0.061 0.300
C6 C6_ #22 C5_ 20 20 20 4 88.842 -1.452 0.025 -0.026 0.283
C5_ C6_ #22 C6 20 20 20 4 88.842 -1.452 0.006 -0.006 0.283
C6 C6_ #22 H6_ 20 20 5 0 112.050 -1.890 0.025 -0.010 0.079
H6_ C6_ #22 C6 5 20 20 0 112.050 -1.890 0.007 -0.003 0.101
N1_ C6_ #22 C5_ 10 20 20 0 114.873 1.703 0.017 0.022 0.300
C5_ C6_ #22 N1_ 20 20 10 0 114.873 1.703 0.006 0.008 0.300
N1_ C6_ #22 H6_ 10 20 5 0 110.551 -1.459 0.017 -0.019 0.300
H6_ C6_ #22 N1_ 5 20 10 0 110.551 -1.459 0.007 -0.003 0.100
C5_ C6_ #22 H6_ 20 20 5 0 111.003 -2.937 0.006 -0.004 0.079
H6_ C6_ #22 C5_ 5 20 20 0 111.003 -2.937 0.007 -0.005 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = -2.4931
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C6 #11 1 10 3 20 -10.413 -0.048 -0.020
C1 N1 C6 C2 #3 1 10 20 3 10.533 -0.049 -0.020
C2 N1 C6 C1 #2 3 10 20 1 -11.407 -0.057 -0.020
N1 C2 O2 N3 #5 10 3 7 10 -0.216 0.000 0.113
N1 C2 N3 O2 #4 10 3 10 7 0.209 0.000 0.113
O2 C2 N3 N1 #1 7 3 10 10 -0.220 0.000 0.113
C2 N3 C3 C4 #7 3 10 1 3 -3.758 -0.006 -0.020
C2 N3 C4 C3 #6 3 10 3 1 4.212 -0.008 -0.020
C3 N3 C4 C2 #3 1 10 3 3 -3.727 -0.006 -0.020
N3 C4 O4 C5 #9 10 3 7 20 -0.999 0.003 0.129
N3 C4 C5 O4 #8 10 3 20 7 0.955 0.003 0.129
O4 C4 C5 N3 #5 7 3 20 10 -1.013 0.003 0.129
C1_ N1_ C2_ C6_ #22 1 10 3 20 6.755 -0.020 -0.020
C1_ N1_ C6_ C2_ #14 1 10 20 3 -6.733 -0.020 -0.020
C2_ N1_ C6_ C1_ #13 3 10 20 1 7.277 -0.023 -0.020
N1_ C2_ O2_ N3_ #16 10 3 7 10 0.059 0.000 0.113
N1_ C2_ N3_ O2_ #15 10 3 10 7 0.000 0.000 0.113
O2_ C2_ N3_ N1_ #12 7 3 10 10 0.060 0.000 0.113
C2_ N3_ C3_ C4_ #18 3 10 1 3 8.093 -0.029 -0.020
C2_ N3_ C4_ C3_ #17 3 10 3 1 -8.985 -0.035 -0.020
C3_ N3_ C4_ C2_ #14 1 10 3 3 8.083 -0.029 -0.020
N3_ C4_ O4_ C5_ #20 10 3 7 20 -0.276 0.000 0.129
N3_ C4_ C5_ O4_ #19 10 3 20 7 0.264 0.000 0.129
O4_ C4_ C5_ N3_ #16 7 3 20 10 -0.278 0.000 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3199
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #3 N3 #5 C3 10 3 10 1 0 -177.960 0.008 0.000 6.000 0.000
N1 C2 #3 N3 #5 C4 10 3 10 3 0 -2.680 0.013 0.000 6.000 0.000
N1 C6 #11 C5 #9 C4 10 20 20 3 0 21.938 0.141 0.000 0.000 0.200
N1 C6 #11 C5 #9 F5 10 20 20 11 0 147.295 0.114 0.000 0.000 0.200
N1 C6 #11 C5 #9 C5_ 10 20 20 20 0 -97.100 0.136 0.000 0.000 0.200
N1 C6 #11 C6_ #22 N1_ 10 20 20 10 0 -23.886 0.131 0.000 0.000 0.200
N1 C6 #11 C6_ #22 C5_ 10 20 20 20 0 93.845 0.120 0.000 0.000 0.200
N1 C6 #11 C6_ #22 H6_ 10 20 20 5 0 -153.908 0.080 0.000 0.000 0.200
C1 N1 #1 C2 #3 O2 1 10 3 7 0 -6.625 -0.377 -0.319 6.294 -0.147
C1 N1 #1 C2 #3 N3 1 10 3 10 0 173.132 0.086 0.000 6.000 0.000
C1 N1 #1 C6 #11 C5 1 10 20 20 0 176.838 0.000 0.000 0.000 0.000
C1 N1 #1 C6 #11 C6_ 1 10 20 20 0 76.371 0.000 0.000 0.000 0.000
C1 N1 #1 C6 #11 H6 1 10 20 5 0 -54.812 0.000 0.000 0.000 0.000
C2 N1 #1 C1 #2 H11 3 10 1 5 0 66.062 -0.336 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H12 3 10 1 5 0 -53.044 -0.809 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H13 3 10 1 5 0 -173.087 0.013 -2.099 1.363 0.021
C2 N1 #1 C6 #11 C5 3 10 20 20 0 -16.054 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #11 C6_ 3 10 20 20 0 -116.521 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #11 H6 3 10 20 5 0 112.296 0.000 0.000 0.000 0.000
C2 N3 #5 C3 #6 H31 3 10 1 5 0 93.477 0.385 -2.099 1.363 0.021
C2 N3 #5 C3 #6 H32 3 10 1 5 0 -26.566 -1.703 -2.099 1.363 0.021
C2 N3 #5 C3 #6 H33 3 10 1 5 0 -147.318 0.243 -2.099 1.363 0.021
C2 N3 #5 C4 #7 O4 3 10 3 7 0 -168.722 -0.027 0.776 -0.585 -0.145
C2 N3 #5 C4 #7 C5 3 10 3 20 0 10.162 0.187 0.000 6.000 0.000
O2 C2 #3 N1 #1 C6 7 3 10 20 0 -173.881 0.068 0.000 6.000 0.000
O2 C2 #3 N3 #5 C3 7 3 10 1 0 1.793 -0.459 -0.319 6.294 -0.147
O2 C2 #3 N3 #5 C4 7 3 10 3 0 177.073 -0.002 0.776 -0.585 -0.145
N3 C2 #3 N1 #1 C6 10 3 10 20 0 5.876 0.063 0.000 6.000 0.000
N3 C4 #7 C5 #9 F5 10 3 20 11 0 -146.816 -0.175 0.000 0.000 -0.300
N3 C4 #7 C5 #9 C6 10 3 20 20 0 -19.548 -0.228 0.000 0.000 -0.300
N3 C4 #7 C5 #9 C5_ 10 3 20 20 0 82.064 -0.089 0.000 0.000 -0.300
C3 N3 #5 C4 #7 O4 1 10 3 7 0 6.598 -0.378 -0.319 6.294 -0.147
C3 N3 #5 C4 #7 C5 1 10 3 20 0 -174.519 0.055 0.000 6.000 0.000
C4 N3 #5 C3 #6 H31 3 10 1 5 0 -82.346 0.156 -2.099 1.363 0.021
C4 N3 #5 C3 #6 H32 3 10 1 5 0 157.610 0.125 -2.099 1.363 0.021
C4 N3 #5 C3 #6 H33 3 10 1 5 0 36.859 -1.392 -2.099 1.363 0.021
C4 C5 #9 C6 #11 C6_ 3 20 20 20 0 141.368 0.000 0.000 0.000 0.000
C4 C5 #9 C6 #11 H6 3 20 20 5 0 -104.940 0.071 0.000 0.000 0.083
C4 C5 #9 C5_ #20 C4_ 3 20 20 3 0 -23.985 0.131 0.000 0.000 0.200
C4 C5 #9 C5_ #20 F5_ 3 20 20 11 0 104.316 0.168 0.000 0.000 0.200
C4 C5 #9 C5_ #20 C6_ 3 20 20 20 0 -140.572 0.000 0.000 0.000 0.000
O4 C4 #7 C5 #9 F5 7 3 20 11 0 32.053 0.291 0.000 0.400 0.400
O4 C4 #7 C5 #9 C6 7 3 20 20 0 159.321 0.000 0.000 0.000 0.000
O4 C4 #7 C5 #9 C5_ 7 3 20 20 0 -99.068 0.000 0.000 0.000 0.000
C5 C6 #11 C6_ #22 N1_ 20 20 20 10 0 -140.574 0.147 0.000 0.000 0.200
C5 C6 #11 C6_ #22 C5_ 20 20 20 20 4 -22.843 0.000 0.000 0.000 0.000
C5 C6 #11 C6_ #22 H6_ 20 20 20 5 0 89.403 0.120 -0.057 0.000 0.307
C5 C5_ #20 C4_ #18 N3_ 20 20 3 10 0 -114.349 -0.293 0.000 0.000 -0.300
C5 C5_ #20 C4_ #18 O4_ 20 20 3 7 0 65.339 0.000 0.000 0.000 0.000
C5 C5_ #20 C6_ #22 C6 20 20 20 20 4 22.436 0.000 0.000 0.000 0.000
C5 C5_ #20 C6_ #22 N1_ 20 20 20 10 0 142.872 0.136 0.000 0.000 0.200
C5 C5_ #20 C6_ #22 H6_ 20 20 20 5 0 -90.796 0.132 -0.057 0.000 0.307
F5 C5 #9 C6 #11 C6_ 11 20 20 20 0 -93.275 0.117 0.000 0.000 0.200
F5 C5 #9 C6 #11 H6 11 20 20 5 0 20.417 0.148 0.000 0.000 0.200
F5 C5 #9 C5_ #20 C4_ 11 20 20 3 0 -152.358 0.088 0.000 0.000 0.200
F5 C5 #9 C5_ #20 F5_ 11 20 20 11 0 -24.058 0.131 0.000 0.000 0.200
F5 C5 #9 C5_ #20 C6_ 11 20 20 20 0 91.055 0.106 0.000 0.000 0.200
C6 N1 #1 C1 #2 H11 20 10 1 5 0 -125.702 0.293 0.000 0.000 0.300
C6 N1 #1 C1 #2 H12 20 10 1 5 0 115.191 0.295 0.000 0.000 0.300
C6 N1 #1 C1 #2 H13 20 10 1 5 0 -4.852 0.295 0.000 0.000 0.300
C6 C5 #9 C5_ #20 C4_ 20 20 20 3 0 93.955 0.000 0.000 0.000 0.000
C6 C5 #9 C5_ #20 F5_ 20 20 20 11 0 -137.745 0.160 0.000 0.000 0.200
C6 C5 #9 C5_ #20 C6_ 20 20 20 20 4 -22.633 0.000 0.000 0.000 0.000
C6 C6_ #22 N1_ #12 C1_ 20 20 10 1 0 -101.793 0.000 0.000 0.000 0.000
C6 C6_ #22 N1_ #12 C2_ 20 20 10 3 0 86.399 0.000 0.000 0.000 0.000
C6 C6_ #22 C5_ #20 C4_ 20 20 20 3 0 -95.629 0.000 0.000 0.000 0.000
C6 C6_ #22 C5_ #20 F5_ 20 20 20 11 0 138.763 0.156 0.000 0.000 0.200
N1_ C2_ #14 N3_ #16 C3_ 10 3 10 1 0 -172.897 0.092 0.000 6.000 0.000
N1_ C2_ #14 N3_ #16 C4_ 10 3 10 3 0 17.161 0.522 0.000 6.000 0.000
N1_ C6_ #22 C6 #11 H6 10 20 20 5 0 105.888 0.174 0.000 0.000 0.200
N1_ C6_ #22 C5_ #20 C4_ 10 20 20 3 0 24.808 0.127 0.000 0.000 0.200
N1_ C6_ #22 C5_ #20 F5_ 10 20 20 11 0 -100.800 0.154 0.000 0.000 0.200
C1_ N1_ #12 C2_ #14 O2_ 1 10 3 7 0 3.780 -0.437 -0.319 6.294 -0.147
C1_ N1_ #12 C2_ #14 N3_ 1 10 3 10 0 -176.154 0.027 0.000 6.000 0.000
C1_ N1_ #12 C6_ #22 C5_ 1 10 20 20 0 155.480 0.000 0.000 0.000 0.000
C1_ N1_ #12 C6_ #22 H6_ 1 10 20 5 0 28.916 0.000 0.000 0.000 0.000
C2_ N1_ #12 C1_ #13 H14 3 10 1 5 0 79.088 0.071 -2.099 1.363 0.021
C2_ N1_ #12 C1_ #13 H15 3 10 1 5 0 -40.641 -1.263 -2.099 1.363 0.021
C2_ N1_ #12 C1_ #13 H16 3 10 1 5 0 -160.783 0.094 -2.099 1.363 0.021
C2_ N1_ #12 C6_ #22 C5_ 3 10 20 20 0 -16.328 0.000 0.000 0.000 0.000
C2_ N1_ #12 C6_ #22 H6_ 3 10 20 5 0 -142.891 0.000 0.000 0.000 0.000
C2_ N3_ #16 C3_ #17 H34 3 10 1 5 0 29.688 -1.616 -2.099 1.363 0.021
C2_ N3_ #16 C3_ #17 H35 3 10 1 5 0 -90.326 0.330 -2.099 1.363 0.021
C2_ N3_ #16 C3_ #17 H36 3 10 1 5 0 150.293 0.207 -2.099 1.363 0.021
C2_ N3_ #16 C4_ #18 O4_ 3 10 3 7 0 173.410 -0.009 0.776 -0.585 -0.145
C2_ N3_ #16 C4_ #18 C5_ 3 10 3 20 0 -6.899 0.087 0.000 6.000 0.000
O2_ C2_ #14 N1_ #12 C6_ 7 3 10 20 0 175.561 0.036 0.000 6.000 0.000
O2_ C2_ #14 N3_ #16 C3_ 7 3 10 1 0 7.170 -0.362 -0.319 6.294 -0.147
O2_ C2_ #14 N3_ #16 C4_ 7 3 10 3 0 -162.772 -0.061 0.776 -0.585 -0.145
N3_ C2_ #14 N1_ #12 C6_ 10 3 10 20 0 -4.373 0.035 0.000 6.000 0.000
N3_ C4_ #18 C5_ #20 F5_ 10 3 20 11 0 113.919 -0.292 0.000 0.000 -0.300
N3_ C4_ #18 C5_ #20 C6_ 10 3 20 20 0 -14.722 -0.258 0.000 0.000 -0.300
C3_ N3_ #16 C4_ #18 O4_ 1 10 3 7 0 3.455 -0.442 -0.319 6.294 -0.147
C3_ N3_ #16 C4_ #18 C5_ 1 10 3 20 0 -176.854 0.018 0.000 6.000 0.000
C4_ N3_ #16 C3_ #17 H34 3 10 1 5 0 -159.358 0.108 -2.099 1.363 0.021
C4_ N3_ #16 C3_ #17 H35 3 10 1 5 0 80.629 0.112 -2.099 1.363 0.021
C4_ N3_ #16 C3_ #17 H36 3 10 1 5 0 -38.752 -1.328 -2.099 1.363 0.021
C4_ C5_ #20 C6_ #22 H6_ 3 20 20 5 0 151.139 0.039 0.000 0.000 0.083
O4_ C4_ #18 C5_ #20 F5_ 7 3 20 11 0 -66.392 0.347 0.000 0.400 0.400
O4_ C4_ #18 C5_ #20 C6_ 7 3 20 20 0 164.967 0.000 0.000 0.000 0.000
C5_ C5 #9 C6 #11 C6_ 20 20 20 20 4 22.331 0.000 0.000 0.000 0.000
C5_ C5 #9 C6 #11 H6 20 20 20 5 0 136.023 0.248 -0.057 0.000 0.307
C5_ C6_ #22 C6 #11 H6 20 20 20 5 0 -136.380 0.246 -0.057 0.000 0.307
F5_ C5_ #20 C6_ #22 H6_ 11 20 20 5 0 25.531 0.123 0.000 0.000 0.200
C6_ N1_ #12 C1_ #13 H14 20 10 1 5 0 -93.308 0.176 0.000 0.000 0.300
C6_ N1_ #12 C1_ #13 H15 20 10 1 5 0 146.963 0.174 0.000 0.000 0.300
C6_ N1_ #12 C1_ #13 H16 20 10 1 5 0 26.821 0.175 0.000 0.000 0.300
H6 C6 #11 C6_ #22 H6_ 5 20 20 5 0 -24.134 0.276 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = -3.2331
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-144.002 30.960 80.983 -50.024 -169.765 -5.196
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #4 C1 #2 2.679 1.861 3.026 -1.164 -15.613 3.747 0.067
N3 #5 C1 #2 3.687 -0.058 0.148 -0.206 -8.402 3.914 0.070
C3 #6 N1 #1 3.691 -0.058 0.147 -0.205 -11.691 3.914 0.070
C3 #6 O2 #4 2.720 1.556 2.612 -1.056 -15.379 3.747 0.067
C4 #7 N1 #1 2.877 1.514 2.577 -1.063 -28.730 3.938 0.070
C4 #7 C1 #2 4.326 -0.054 0.022 -0.076 13.139 3.961 0.068
C4 #7 O2 #4 3.615 -0.061 0.114 -0.174 -22.348 3.776 0.066
O4 #8 N1 #1 4.105 -0.054 0.019 -0.073 26.656 3.717 0.070
O4 #8 C2 #3 3.605 -0.060 0.118 -0.178 -26.798 3.776 0.066
O4 #8 C3 #6 2.694 1.743 2.865 -1.123 -15.525 3.747 0.067
C5 #9 C1 #2 3.882 -0.068 0.081 -0.149 6.672 3.938 0.068
C5 #9 C2 #3 2.955 1.132 2.036 -0.903 20.073 3.961 0.068
C5 #9 O2 #4 4.186 -0.049 0.016 -0.064 -15.685 3.747 0.067
C5 #9 C3 #6 3.828 -0.066 0.097 -0.163 6.764 3.938 0.068
F5 #10 N1 #1 3.662 -0.054 0.040 -0.093 11.697 3.568 0.055
F5 #10 N3 #5 3.570 -0.055 0.055 -0.110 8.613 3.568 0.055
F5 #10 O4 #8 2.728 0.201 0.669 -0.467 15.226 3.287 0.070
C6 #11 O2 #4 3.654 -0.065 0.091 -0.157 -8.622 3.747 0.067
C6 #11 N3 #5 2.874 1.425 2.456 -1.031 -8.051 3.914 0.070
C6 #11 C3 #6 4.326 -0.053 0.020 -0.073 5.124 3.938 0.068
C6 #11 O4 #8 3.740 -0.067 0.068 -0.135 -8.427 3.747 0.067
N1_ #12 N1 #1 2.980 0.843 1.654 -0.812 28.140 3.890 0.072
N1_ #12 C1 #2 3.181 0.312 0.848 -0.537 -18.044 3.914 0.070
N1_ #12 C2 #3 4.100 -0.066 0.041 -0.107 -32.302 3.938 0.070
N1_ #12 C5 #9 3.440 0.022 0.346 -0.324 -14.658 3.914 0.070
C1_ #13 N1 #1 3.955 -0.069 0.061 -0.130 -14.558 3.914 0.070
C1_ #13 C1 #2 3.698 -0.055 0.150 -0.204 7.979 3.938 0.068
C1_ #13 C6 #11 3.535 -0.014 0.260 -0.274 4.690 3.938 0.068
C2_ #14 N1 #1 3.398 0.064 0.429 -0.364 -38.885 3.938 0.070
C2_ #14 C1 #2 3.608 -0.031 0.218 -0.249 18.796 3.961 0.068
C2_ #14 C2 #3 4.172 -0.063 0.037 -0.100 37.451 3.984 0.068
C2_ #14 C5 #9 4.061 -0.066 0.049 -0.115 19.564 3.961 0.068
C2_ #14 C6 #11 3.452 0.039 0.371 -0.332 11.042 3.961 0.068
O2_ #15 C1 #2 4.228 -0.046 0.014 -0.060 -13.279 3.747 0.067
O2_ #15 C1_ #13 2.710 1.626 2.706 -1.081 -15.435 3.747 0.067
N3_ #16 N1 #1 3.335 0.085 0.478 -0.393 24.114 3.890 0.072
N3_ #16 C1 #2 3.977 -0.069 0.057 -0.126 -10.396 3.914 0.070
N3_ #16 C2 #3 3.676 -0.053 0.166 -0.218 -25.831 3.938 0.070
N3_ #16 O2 #4 4.296 -0.043 0.011 -0.054 18.297 3.717 0.070
N3_ #16 N3 #5 3.968 -0.071 0.056 -0.127 14.586 3.890 0.072
N3_ #16 C4 #7 4.100 -0.066 0.041 -0.107 -19.397 3.938 0.070
N3_ #16 C5 #9 3.644 -0.051 0.172 -0.223 -9.942 3.914 0.070
N3_ #16 C6 #11 3.493 -0.005 0.288 -0.293 -8.860 3.914 0.070
N3_ #16 C1_ #13 3.695 -0.059 0.145 -0.204 -8.385 3.914 0.070
C3_ #17 N1 #1 4.366 -0.051 0.017 -0.068 -13.204 3.914 0.070
C3_ #17 C2 #3 4.371 -0.052 0.019 -0.071 15.553 3.961 0.068
C3_ #17 N1_ #12 3.680 -0.057 0.152 -0.209 -11.725 3.914 0.070
C3_ #17 O2_ #15 2.715 1.590 2.658 -1.068 -15.406 3.747 0.067
C4_ #18 N1 #1 3.264 0.209 0.682 -0.473 -33.834 3.938 0.070
C4_ #18 C1 #2 4.337 -0.054 0.021 -0.075 13.107 3.961 0.068
C4_ #18 C2 #3 3.439 0.061 0.414 -0.353 37.887 3.984 0.068
C4_ #18 O2 #4 4.328 -0.043 0.011 -0.054 -24.945 3.776 0.066
C4_ #18 N3 #5 3.248 0.231 0.718 -0.487 -24.403 3.938 0.070
C4_ #18 C3 #6 4.245 -0.058 0.028 -0.086 13.389 3.961 0.068
C4_ #18 C4 #7 3.013 0.942 1.769 -0.827 27.066 3.984 0.068
C4_ #18 O4 #8 3.813 -0.065 0.058 -0.123 -28.272 3.776 0.066
C4_ #18 F5 #10 3.804 -0.047 0.028 -0.075 -11.110 3.638 0.050
C4_ #18 C6 #11 3.075 0.653 1.353 -0.700 10.347 3.961 0.068
C4_ #18 N1_ #12 2.870 1.557 2.635 -1.078 -28.794 3.938 0.070
C4_ #18 C1_ #13 4.311 -0.055 0.023 -0.078 13.185 3.961 0.068
C4_ #18 O2_ #15 3.591 -0.058 0.124 -0.182 -22.500 3.776 0.066
O4_ #19 N1 #1 4.043 -0.057 0.023 -0.081 27.057 3.717 0.070
O4_ #19 C2 #3 3.810 -0.065 0.059 -0.124 -33.836 3.776 0.066
O4_ #19 N3 #5 3.254 0.030 0.362 -0.333 24.068 3.717 0.070
O4_ #19 C3 #6 3.865 -0.064 0.045 -0.109 -14.509 3.747 0.067
O4_ #19 C4 #7 3.028 0.375 0.926 -0.551 -35.487 3.776 0.066
O4_ #19 O4 #8 3.500 -0.076 0.074 -0.150 30.392 3.493 0.076
O4_ #19 C5 #9 3.207 0.083 0.449 -0.366 -15.297 3.747 0.067
O4_ #19 C6 #11 3.978 -0.059 0.031 -0.090 -10.574 3.747 0.067
O4_ #19 N1_ #12 4.107 -0.054 0.019 -0.073 26.644 3.717 0.070
O4_ #19 C2_ #14 3.601 -0.059 0.120 -0.179 -26.826 3.776 0.066
O4_ #19 C3_ #17 2.703 1.676 2.775 -1.099 -15.474 3.747 0.067
C5_ #20 N1 #1 3.035 0.684 1.411 -0.727 -16.580 3.914 0.070
C5_ #20 C1 #2 4.179 -0.060 0.031 -0.092 8.271 3.938 0.068
C5_ #20 C2 #3 3.603 -0.030 0.222 -0.251 22.018 3.961 0.068
C5_ #20 N3 #5 3.365 0.074 0.448 -0.374 -10.754 3.914 0.070
C5_ #20 O4 #8 3.464 -0.044 0.178 -0.222 -14.179 3.747 0.067
C5_ #20 C1_ #13 3.826 -0.066 0.098 -0.164 6.768 3.938 0.068
C5_ #20 C2_ #14 2.939 1.215 2.151 -0.936 20.183 3.961 0.068
C5_ #20 O2_ #15 4.153 -0.050 0.017 -0.068 -15.809 3.747 0.067
C5_ #20 C3_ #17 3.840 -0.066 0.093 -0.160 6.744 3.938 0.068
F5_ #21 C4 #7 3.512 -0.048 0.079 -0.127 -12.023 3.638 0.050
F5_ #21 F5 #10 2.757 -0.050 0.224 -0.273 7.879 2.992 0.080
F5_ #21 C6 #11 3.326 -0.033 0.141 -0.174 -4.946 3.604 0.052
F5_ #21 N1_ #12 3.357 -0.045 0.120 -0.165 12.748 3.568 0.055
F5_ #21 C2_ #14 3.753 -0.048 0.034 -0.082 -17.955 3.638 0.050
F5_ #21 N3_ #16 3.363 -0.046 0.117 -0.163 9.134 3.568 0.055
F5_ #21 O4_ #19 2.929 -0.003 0.292 -0.295 14.201 3.287 0.070
C6_ #22 C1 #2 3.316 0.138 0.552 -0.414 4.996 3.938 0.068
C6_ #22 C2 #3 3.684 -0.049 0.169 -0.217 10.355 3.961 0.068
C6_ #22 N3 #5 3.951 -0.069 0.062 -0.131 -7.846 3.914 0.070
C6_ #22 C4 #7 3.498 0.012 0.316 -0.304 9.112 3.961 0.068
C6_ #22 F5 #10 2.852 0.369 0.842 -0.472 -5.755 3.604 0.052
C6_ #22 O2_ #15 3.649 -0.065 0.093 -0.158 -8.636 3.747 0.067
C6_ #22 N3_ #16 2.853 1.557 2.636 -1.080 -8.109 3.914 0.070
C6_ #22 C3_ #17 4.304 -0.054 0.021 -0.076 5.150 3.938 0.068
C6_ #22 O4_ #19 3.741 -0.067 0.068 -0.135 -8.426 3.747 0.067
H11 #23 C2 #3 2.735 0.407 0.752 -0.345 0.000 3.633 0.027
H11 #23 O2 #4 2.689 0.136 0.399 -0.263 0.000 3.280 0.036
H11 #23 C6 #11 3.258 -0.010 0.097 -0.107 0.000 3.599 0.028
H11 #23 N1_ #12 3.225 -0.011 0.103 -0.114 0.000 3.563 0.030
H11 #23 C1_ #13 3.759 -0.026 0.016 -0.042 0.000 3.599 0.028
H11 #23 C2_ #14 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027
H11 #23 N3_ #16 3.637 -0.029 0.023 -0.052 0.000 3.563 0.030
H11 #23 C6_ #22 3.748 -0.026 0.017 -0.043 0.000 3.599 0.028
H12 #24 C2 #3 2.648 0.614 1.038 -0.425 0.000 3.633 0.027
H12 #24 O2 #4 2.602 0.248 0.573 -0.325 0.000 3.280 0.036
H12 #24 C6 #11 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H13 #25 C2 #3 3.345 -0.017 0.078 -0.094 0.000 3.633 0.027
H13 #25 C6 #11 2.549 0.872 1.393 -0.521 0.000 3.599 0.028
H13 #25 N1_ #12 2.847 0.180 0.435 -0.255 0.000 3.563 0.030
H13 #25 C1_ #13 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H13 #25 C2_ #14 3.599 -0.027 0.031 -0.058 0.000 3.633 0.027
H13 #25 C6_ #22 3.063 0.042 0.202 -0.160 0.000 3.599 0.028
H31 #26 C2 #3 2.944 0.130 0.345 -0.215 0.000 3.633 0.027
H31 #26 O2 #4 3.154 -0.034 0.059 -0.093 0.000 3.280 0.036
H31 #26 C4 #7 2.852 0.223 0.487 -0.264 0.000 3.633 0.027
H31 #26 O4 #8 2.920 -0.001 0.154 -0.154 0.000 3.280 0.036
H32 #27 C2 #3 2.553 0.930 1.466 -0.536 0.000 3.633 0.027
H32 #27 O2 #4 2.360 0.939 1.547 -0.607 0.000 3.280 0.036
H32 #27 C4 #7 3.335 -0.016 0.080 -0.096 0.000 3.633 0.027
H33 #28 C2 #3 3.292 -0.010 0.094 -0.104 0.000 3.633 0.027
H33 #28 C4 #7 2.568 0.873 1.390 -0.516 0.000 3.633 0.027
H33 #28 O4 #8 2.433 0.651 1.151 -0.500 0.000 3.280 0.036
H33 #28 O4_ #19 3.545 -0.030 0.013 -0.043 0.000 3.280 0.036
H6 #29 C1 #2 2.754 0.333 0.652 -0.318 0.000 3.599 0.028
H6 #29 C2 #3 3.205 0.006 0.130 -0.124 0.000 3.633 0.027
H6 #29 N3 #5 3.574 -0.030 0.029 -0.058 0.000 3.563 0.030
H6 #29 C4 #7 3.258 -0.005 0.107 -0.112 0.000 3.633 0.027
H6 #29 F5 #10 2.526 0.069 0.303 -0.235 0.000 2.981 0.040
H6 #29 N1_ #12 3.249 -0.014 0.094 -0.108 0.000 3.563 0.030
H6 #29 C1_ #13 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028
H6 #29 C5_ #20 3.066 0.041 0.200 -0.159 0.000 3.599 0.028
H6 #29 H13 #25 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H14 #30 C2_ #14 2.845 0.232 0.500 -0.268 0.000 3.633 0.027
H14 #30 O2_ #15 2.967 -0.012 0.127 -0.139 0.000 3.280 0.036
H14 #30 C6_ #22 3.015 0.065 0.243 -0.177 0.000 3.599 0.028
H15 #31 C1 #2 3.644 -0.028 0.024 -0.052 0.000 3.599 0.028
H15 #31 C2_ #14 2.611 0.723 1.187 -0.464 0.000 3.633 0.027
H15 #31 O2_ #15 2.455 0.580 1.053 -0.473 0.000 3.280 0.036
H15 #31 C6_ #22 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
H15 #31 H13 #25 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022
H16 #32 C1 #2 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028
H16 #32 C6 #11 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028
H16 #32 C2_ #14 3.328 -0.015 0.083 -0.097 0.000 3.633 0.027
H16 #32 C6_ #22 2.577 0.770 1.256 -0.486 0.000 3.599 0.028
H16 #32 H13 #25 2.678 -0.006 0.078 -0.085 0.000 2.970 0.022
H34 #33 C2_ #14 2.552 0.935 1.472 -0.537 0.000 3.633 0.027
H34 #33 O2_ #15 2.406 0.745 1.281 -0.536 0.000 3.280 0.036
H34 #33 C4_ #18 3.337 -0.016 0.080 -0.096 0.000 3.633 0.027
H35 #34 C2_ #14 2.917 0.153 0.381 -0.228 0.000 3.633 0.027
H35 #34 O2_ #15 3.054 -0.026 0.089 -0.115 0.000 3.280 0.036
H35 #34 C4_ #18 2.846 0.230 0.498 -0.268 0.000 3.633 0.027
H35 #34 O4_ #19 2.972 -0.014 0.124 -0.137 0.000 3.280 0.036
H36 #35 C2_ #14 3.299 -0.011 0.092 -0.103 0.000 3.633 0.027
H36 #35 C4_ #18 2.588 0.802 1.293 -0.492 0.000 3.633 0.027
H36 #35 O4_ #19 2.418 0.702 1.221 -0.520 0.000 3.280 0.036
H6_ #36 N1 #1 3.491 -0.029 0.038 -0.068 0.000 3.563 0.030
H6_ #36 C5 #9 2.633 0.599 1.023 -0.424 0.000 3.599 0.028
H6_ #36 F5 #10 2.826 -0.035 0.079 -0.113 0.000 2.981 0.040
H6_ #36 C1_ #13 2.605 0.680 1.133 -0.454 0.000 3.599 0.028
H6_ #36 C2_ #14 3.355 -0.018 0.075 -0.092 0.000 3.633 0.027
H6_ #36 N3_ #16 3.819 -0.026 0.012 -0.038 0.000 3.563 0.030
H6_ #36 C4_ #18 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027
H6_ #36 F5_ #21 2.538 0.059 0.287 -0.228 0.000 2.981 0.040
H6_ #36 H6 #29 2.429 0.085 0.244 -0.159 0.000 2.970 0.022
H6_ #36 H14 #30 2.871 -0.021 0.033 -0.054 0.000 2.970 0.022
H6_ #36 H16 #32 2.404 0.104 0.274 -0.170 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
O-METHYL-THIOCARBAMATE (AT -150 DEG.C) 981051408
New Structure Name/Conformational Index: CONFAM
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C C1 #2 C=SN C2 #3 CR O1 #4 OC=S
N1 #5 NC=S H1 #6 HC H2 #7 HC H3 #8 HC
H4 #9 HNCS H5 #10 HNCS
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 C1 #2 3 C2 #3 1 O1 #4 6
N1 #5 10 H1 #6 5 H2 #7 5 H3 #8 5
H4 #9 28 H5 #10 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000
N1 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000
H4 #9 0.000 H5 #10 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 C1 #2 0.590 C2 #3 0.280 O1 #4 -0.430
N1 #5 -0.800 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000
H4 #9 0.370 H5 #10 0.370
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -44.68385
Bond Stretching 0.34950
Angle Bending 6.36005
Out-of-Plane Bending 0.00000
Stretch-Bend -0.21798
Bond Torsion
Rotatable Bonds 0.83805
Ring Bonds 0.00000
Total Torsion 0.83805
Nonbonded
vdW Repulsion 10.51420
vdW Attraction -4.68866
Net vdW 5.82554
Electrostatic -57.83900
RMS gradient = 2.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #2 16 3 0 1.654 1.665 -0.011 0.045 4.735
C1 #2 O1 #4 3 6 0 1.352 1.355 -0.003 0.005 5.801
C1 #2 N1 #5 3 10 0 1.353 1.369 -0.016 0.117 5.829
C2 #3 O1 #4 1 6 0 1.439 1.418 0.021 0.160 5.047
C2 #3 H1 #6 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #3 H2 #7 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #3 H3 #8 1 5 0 1.094 1.093 0.001 0.000 4.766
N1 #5 H4 #9 10 28 0 1.010 1.015 -0.005 0.012 6.663
N1 #5 H5 #10 10 28 0 1.010 1.015 -0.005 0.010 6.663
TOTAL BOND STRAIN ENERGY = 0.3495
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 C1 #2 O1 16 3 6 0 126.202 116.317 9.885 2.531 1.269
S1 C1 #2 N1 16 3 10 0 122.833 123.150 -0.317 0.002 1.005
O1 C1 #2 N1 6 3 10 0 110.965 112.187 -1.222 0.046 1.405
O1 C2 #3 H1 6 1 5 0 110.562 108.577 1.985 0.067 0.781
O1 C2 #3 H2 6 1 5 0 110.563 108.577 1.986 0.067 0.781
O1 C2 #3 H3 6 1 5 0 107.525 108.577 -1.052 0.019 0.781
H1 C2 #3 H2 5 1 5 0 111.644 108.836 2.808 0.087 0.516
H1 C2 #3 H3 5 1 5 0 108.197 108.836 -0.639 0.005 0.516
H2 C2 #3 H3 5 1 5 0 108.201 108.836 -0.635 0.005 0.516
C1 O1 #4 C2 3 6 1 0 121.622 108.055 13.567 3.371 0.923
C1 N1 #5 H4 3 10 28 0 119.862 120.277 -0.415 0.002 0.575
C1 N1 #5 H5 3 10 28 0 120.378 120.277 0.101 0.000 0.575
H4 N1 #5 H5 28 10 28 0 119.760 115.630 4.130 0.158 0.435
TOTAL ANGLE STRAIN ENERGY = 6.3601
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 C1 #2 O1 16 3 6 0 126.202 9.885 -0.011 -0.141 0.500
O1 C1 #2 S1 6 3 16 0 126.202 9.885 -0.003 -0.026 0.300
S1 C1 #2 N1 16 3 10 0 122.833 -0.317 -0.011 0.005 0.500
N1 C1 #2 S1 10 3 16 0 122.833 -0.317 -0.016 0.004 0.300
O1 C1 #2 N1 6 3 10 0 110.965 -1.222 -0.003 0.003 0.300
N1 C1 #2 O1 10 3 6 0 110.965 -1.222 -0.016 0.015 0.300
O1 C2 #3 H1 6 1 5 0 110.562 1.985 0.021 0.047 0.436
H1 C2 #3 O1 5 1 6 0 110.562 1.985 0.001 0.000 0.013
O1 C2 #3 H2 6 1 5 0 110.563 1.986 0.021 0.047 0.436
H2 C2 #3 O1 5 1 6 0 110.563 1.986 0.001 0.000 0.013
O1 C2 #3 H3 6 1 5 0 107.525 -1.052 0.021 -0.025 0.436
H3 C2 #3 O1 5 1 6 0 107.525 -1.052 0.001 0.000 0.013
H1 C2 #3 H2 5 1 5 0 111.644 2.808 0.001 0.001 0.115
H2 C2 #3 H1 5 1 5 0 111.644 2.808 0.001 0.001 0.115
H1 C2 #3 H3 5 1 5 0 108.197 -0.639 0.001 0.000 0.115
H3 C2 #3 H1 5 1 5 0 108.197 -0.639 0.001 0.000 0.115
H2 C2 #3 H3 5 1 5 0 108.201 -0.635 0.001 0.000 0.115
H3 C2 #3 H2 5 1 5 0 108.201 -0.635 0.001 0.000 0.115
C1 O1 #4 C2 3 6 1 0 121.622 13.567 -0.003 -0.030 0.252
C2 O1 #4 C1 1 6 3 0 121.622 13.567 0.021 -0.112 -0.153
C1 N1 #5 H4 3 10 28 0 119.862 -0.415 -0.016 0.002 0.137
H4 N1 #5 C1 28 10 3 0 119.862 -0.415 -0.005 0.000 0.066
C1 N1 #5 H5 3 10 28 0 120.378 0.101 -0.016 -0.001 0.137
H5 N1 #5 C1 28 10 3 0 120.378 0.101 -0.005 0.000 0.066
H4 N1 #5 H5 28 10 28 0 119.760 4.130 -0.005 -0.004 0.081
H5 N1 #5 H4 28 10 28 0 119.760 4.130 -0.005 -0.004 0.081
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2180
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 O1 N1 #5 16 3 6 10 0.000 0.000 0.130
S1 C1 N1 O1 #4 16 3 10 6 0.000 0.000 0.130
O1 C1 N1 S1 #1 6 3 10 16 0.000 0.000 0.130
C1 N1 H4 H5 #10 3 10 28 28 0.000 0.000 -0.019
C1 N1 H5 H4 #9 3 10 28 28 0.000 0.000 -0.019
H4 N1 H5 C1 #2 28 10 28 3 0.000 0.000 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #2 O1 #4 C2 16 3 6 1 0 0.005 0.000 0.000 5.500 0.000
S1 C1 #2 N1 #5 H4 16 3 10 28 0 -179.998 0.000 0.000 6.000 0.000
S1 C1 #2 N1 #5 H5 16 3 10 28 0 -0.004 0.000 0.000 6.000 0.000
C1 O1 #4 C2 #3 H1 3 6 1 5 0 62.075 0.419 0.572 0.000 -0.304
C1 O1 #4 C2 #3 H2 3 6 1 5 0 -62.082 0.419 0.572 0.000 -0.304
C1 O1 #4 C2 #3 H3 3 6 1 5 0 179.994 0.000 0.572 0.000 -0.304
C2 O1 #4 C1 #2 N1 1 6 3 10 0 180.000 0.000 0.000 5.500 0.000
O1 C1 #2 N1 #5 H4 6 3 10 28 0 0.007 0.000 0.000 6.000 0.000
O1 C1 #2 N1 #5 H5 6 3 10 28 0 -179.999 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.8380
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-51.175 5.826 10.514 -4.689 -57.839 0.838
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #3 S1 #1 3.085 3.831 6.078 -2.247 -8.453 4.372 0.118
N1 #5 C2 #3 3.592 -0.040 0.205 -0.245 -15.318 3.914 0.070
H1 #6 S1 #1 3.051 0.782 1.346 -0.564 0.000 4.159 0.038
H1 #6 C1 #2 2.772 0.340 0.657 -0.317 0.000 3.633 0.027
H2 #7 S1 #1 3.051 0.782 1.346 -0.563 0.000 4.159 0.038
H2 #7 C1 #2 2.772 0.340 0.657 -0.317 0.000 3.633 0.027
H3 #8 S1 #1 4.161 -0.038 0.038 -0.076 0.000 4.159 0.038
H3 #8 C1 #2 3.309 -0.013 0.088 -0.101 0.000 3.633 0.027
H4 #9 O1 #4 2.371 -0.018 0.032 -0.049 -16.369 2.469 0.019
H5 #10 S1 #1 2.808 -0.026 0.044 -0.070 -12.251 2.912 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,1,3,3-TETRAMETHYLIMIDAZOLIDINIUM DI-IODIDE METHYLENE DICH 981051408
New Structure Name/Conformational Index: CONLIA
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR+ N2 #2 NR+ C1 #3 CR C2 #4 CR
C3 #5 CR C5 #6 CR C6 #7 CR C7 #8 CR
C8 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC
H4 #13 HC H5 #14 HC H6 #15 HC H9 #16 HC
H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC
H14 #21 HC H15 #22 HC H16 #23 HC H17 #24 HC
H18 #25 HC H19 #26 HC H20 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 34 N2 #2 34 C1 #3 1 C2 #4 1
C3 #5 1 C5 #6 1 C6 #7 1 C7 #8 1
C8 #9 1 H1 #10 5 H2 #11 5 H3 #12 5
H4 #13 5 H5 #14 5 H6 #15 5 H9 #16 5
H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5
H14 #21 5 H15 #22 5 H16 #23 5 H17 #24 5
H18 #25 5 H19 #26 5 H20 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 N2 #2 1.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000
H18 #25 0.000 H19 #26 0.000 H20 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -1.012 N2 #2 -1.012 C1 #3 0.503 C2 #4 0.503
C3 #5 1.006 C5 #6 0.503 C6 #7 0.503 C7 #8 0.503
C8 #9 0.503 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000
H18 #25 0.000 H19 #26 0.000 H20 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 40.26760
Bond Stretching 4.17023
Angle Bending 6.35172
Out-of-Plane Bending 0.00000
Stretch-Bend 0.13532
Bond Torsion
Rotatable Bonds 0.01098
Ring Bonds 5.19689
Total Torsion 5.20787
Nonbonded
vdW Repulsion 46.57460
vdW Attraction -26.52140
Net vdW 20.05320
Electrostatic 4.34926
RMS gradient = 2.38E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #3 34 1 0 1.529 1.480 0.049 0.601 3.844
N1 #1 C3 #5 34 1 0 1.504 1.480 0.024 0.152 3.844
N1 #1 C5 #6 34 1 0 1.530 1.480 0.050 0.629 3.844
N1 #1 C6 #7 34 1 0 1.527 1.480 0.047 0.555 3.844
N2 #2 C2 #4 34 1 0 1.534 1.480 0.054 0.731 3.844
N2 #2 C3 #5 34 1 0 1.509 1.480 0.029 0.219 3.844
N2 #2 C7 #8 34 1 0 1.532 1.480 0.052 0.670 3.844
N2 #2 C8 #9 34 1 0 1.526 1.480 0.046 0.540 3.844
C1 #3 C2 #4 1 1 0 1.522 1.508 0.014 0.057 4.258
C1 #3 H1 #10 1 5 0 1.096 1.093 0.003 0.003 4.766
C1 #3 H2 #11 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H3 #12 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #4 H4 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #5 H5 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #5 H6 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #6 H9 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #6 H10 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #6 H11 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #7 H12 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #7 H13 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #7 H14 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #8 H15 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #8 H16 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #8 H17 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #9 H18 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #9 H19 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #9 H20 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 4.1702
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C3 1 34 1 0 105.681 112.251 -6.570 0.853 0.862
C1 N1 #1 C5 1 34 1 0 110.940 112.251 -1.311 0.033 0.862
C1 N1 #1 C6 1 34 1 0 110.626 112.251 -1.625 0.050 0.862
C3 N1 #1 C5 1 34 1 0 110.777 112.251 -1.474 0.041 0.862
C3 N1 #1 C6 1 34 1 0 111.097 112.251 -1.154 0.025 0.862
C5 N1 #1 C6 1 34 1 0 107.756 112.251 -4.495 0.394 0.862
C2 N2 #2 C3 1 34 1 0 106.741 112.251 -5.510 0.596 0.862
C2 N2 #2 C7 1 34 1 0 110.292 112.251 -1.959 0.073 0.862
C2 N2 #2 C8 1 34 1 0 110.664 112.251 -1.587 0.048 0.862
C3 N2 #2 C7 1 34 1 0 110.269 112.251 -1.982 0.075 0.862
C3 N2 #2 C8 1 34 1 0 111.113 112.251 -1.138 0.025 0.862
C7 N2 #2 C8 1 34 1 0 107.783 112.251 -4.468 0.389 0.862
N1 C1 #3 C2 34 1 1 0 104.091 106.493 -2.402 0.152 1.179
N1 C1 #3 H1 34 1 5 0 107.829 106.224 1.605 0.049 0.872
N1 C1 #3 H2 34 1 5 0 109.934 106.224 3.710 0.256 0.872
C2 C1 #3 H1 1 1 5 0 110.645 110.549 0.096 0.000 0.636
C2 C1 #3 H2 1 1 5 0 114.023 110.549 3.474 0.164 0.636
H1 C1 #3 H2 5 1 5 0 110.009 108.836 1.173 0.015 0.516
N2 C2 #4 C1 34 1 1 0 104.339 106.493 -2.154 0.122 1.179
N2 C2 #4 H3 34 1 5 0 107.964 106.224 1.740 0.057 0.872
N2 C2 #4 H4 34 1 5 0 110.025 106.224 3.801 0.269 0.872
C1 C2 #4 H3 1 1 5 0 110.809 110.549 0.260 0.001 0.636
C1 C2 #4 H4 1 1 5 0 113.782 110.549 3.233 0.142 0.636
H3 C2 #4 H4 5 1 5 0 109.665 108.836 0.829 0.008 0.516
N1 C3 #5 N2 34 1 34 0 107.528 109.167 -1.639 0.072 1.216
N1 C3 #5 H5 34 1 5 0 109.472 106.224 3.248 0.197 0.872
N1 C3 #5 H6 34 1 5 0 109.951 106.224 3.727 0.259 0.872
N2 C3 #5 H5 34 1 5 0 109.265 106.224 3.041 0.173 0.872
N2 C3 #5 H6 34 1 5 0 110.546 106.224 4.322 0.346 0.872
H5 C3 #5 H6 5 1 5 0 110.034 108.836 1.198 0.016 0.516
N1 C5 #6 H9 34 1 5 0 108.329 106.224 2.105 0.083 0.872
N1 C5 #6 H10 34 1 5 0 108.361 106.224 2.137 0.086 0.872
N1 C5 #6 H11 34 1 5 0 108.704 106.224 2.480 0.115 0.872
H9 C5 #6 H10 5 1 5 0 110.506 108.836 1.670 0.031 0.516
H9 C5 #6 H11 5 1 5 0 110.460 108.836 1.624 0.030 0.516
H10 C5 #6 H11 5 1 5 0 110.410 108.836 1.574 0.028 0.516
N1 C6 #7 H12 34 1 5 0 108.288 106.224 2.064 0.080 0.872
N1 C6 #7 H13 34 1 5 0 108.223 106.224 1.999 0.075 0.872
N1 C6 #7 H14 34 1 5 0 108.586 106.224 2.362 0.105 0.872
H12 C6 #7 H13 5 1 5 0 110.908 108.836 2.072 0.048 0.516
H12 C6 #7 H14 5 1 5 0 110.404 108.836 1.568 0.028 0.516
H13 C6 #7 H14 5 1 5 0 110.349 108.836 1.513 0.026 0.516
N2 C7 #8 H15 34 1 5 0 108.390 106.224 2.166 0.088 0.872
N2 C7 #8 H16 34 1 5 0 108.345 106.224 2.121 0.085 0.872
N2 C7 #8 H17 34 1 5 0 108.334 106.224 2.110 0.084 0.872
H15 C7 #8 H16 5 1 5 0 110.473 108.836 1.637 0.030 0.516
H15 C7 #8 H17 5 1 5 0 110.655 108.836 1.819 0.037 0.516
H16 C7 #8 H17 5 1 5 0 110.561 108.836 1.725 0.033 0.516
N2 C8 #9 H18 34 1 5 0 108.446 106.224 2.222 0.093 0.872
N2 C8 #9 H19 34 1 5 0 108.350 106.224 2.126 0.085 0.872
N2 C8 #9 H20 34 1 5 0 108.256 106.224 2.032 0.078 0.872
H18 C8 #9 H19 5 1 5 0 110.411 108.836 1.575 0.028 0.516
H18 C8 #9 H20 5 1 5 0 110.453 108.836 1.617 0.029 0.516
H19 C8 #9 H20 5 1 5 0 110.840 108.836 2.004 0.045 0.516
TOTAL ANGLE STRAIN ENERGY = 6.3517
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C3 1 34 1 0 105.681 -6.570 0.049 -0.163 0.202
C3 N1 #1 C1 1 34 1 0 105.681 -6.570 0.024 -0.080 0.202
C1 N1 #1 C5 1 34 1 0 110.940 -1.311 0.049 -0.033 0.202
C5 N1 #1 C1 1 34 1 0 110.940 -1.311 0.050 -0.033 0.202
C1 N1 #1 C6 1 34 1 0 110.626 -1.625 0.049 -0.040 0.202
C6 N1 #1 C1 1 34 1 0 110.626 -1.625 0.047 -0.039 0.202
C3 N1 #1 C5 1 34 1 0 110.777 -1.474 0.024 -0.018 0.202
C5 N1 #1 C3 1 34 1 0 110.777 -1.474 0.050 -0.037 0.202
C3 N1 #1 C6 1 34 1 0 111.097 -1.154 0.024 -0.014 0.202
C6 N1 #1 C3 1 34 1 0 111.097 -1.154 0.047 -0.027 0.202
C5 N1 #1 C6 1 34 1 0 107.756 -4.495 0.050 -0.114 0.202
C6 N1 #1 C5 1 34 1 0 107.756 -4.495 0.047 -0.107 0.202
C2 N2 #2 C3 1 34 1 0 106.741 -5.510 0.054 -0.152 0.202
C3 N2 #2 C2 1 34 1 0 106.741 -5.510 0.029 -0.081 0.202
C2 N2 #2 C7 1 34 1 0 110.292 -1.959 0.054 -0.054 0.202
C7 N2 #2 C2 1 34 1 0 110.292 -1.959 0.052 -0.051 0.202
C2 N2 #2 C8 1 34 1 0 110.664 -1.587 0.054 -0.044 0.202
C8 N2 #2 C2 1 34 1 0 110.664 -1.587 0.046 -0.037 0.202
C3 N2 #2 C7 1 34 1 0 110.269 -1.982 0.029 -0.029 0.202
C7 N2 #2 C3 1 34 1 0 110.269 -1.982 0.052 -0.052 0.202
C3 N2 #2 C8 1 34 1 0 111.113 -1.138 0.029 -0.017 0.202
C8 N2 #2 C3 1 34 1 0 111.113 -1.138 0.046 -0.027 0.202
C7 N2 #2 C8 1 34 1 0 107.783 -4.468 0.052 -0.117 0.202
C8 N2 #2 C7 1 34 1 0 107.783 -4.468 0.046 -0.105 0.202
N1 C1 #3 C2 34 1 1 0 104.091 -2.402 0.049 -0.129 0.436
C2 C1 #3 N1 1 1 34 0 104.091 -2.402 0.014 -0.020 0.236
N1 C1 #3 H1 34 1 5 0 107.829 1.605 0.049 0.067 0.342
H1 C1 #3 N1 5 1 34 0 107.829 1.605 0.003 0.000 -0.003
N1 C1 #3 H2 34 1 5 0 109.934 3.710 0.049 0.156 0.342
H2 C1 #3 N1 5 1 34 0 109.934 3.710 0.001 0.000 -0.003
C2 C1 #3 H1 1 1 5 0 110.645 0.096 0.014 0.001 0.227
H1 C1 #3 C2 5 1 1 0 110.645 0.096 0.003 0.000 0.070
C2 C1 #3 H2 1 1 5 0 114.023 3.474 0.014 0.027 0.227
H2 C1 #3 C2 5 1 1 0 114.023 3.474 0.001 0.001 0.070
H1 C1 #3 H2 5 1 5 0 110.009 1.173 0.003 0.001 0.115
H2 C1 #3 H1 5 1 5 0 110.009 1.173 0.001 0.000 0.115
N2 C2 #4 C1 34 1 1 0 104.339 -2.154 0.054 -0.128 0.436
C1 C2 #4 N2 1 1 34 0 104.339 -2.154 0.014 -0.018 0.236
N2 C2 #4 H3 34 1 5 0 107.964 1.740 0.054 0.081 0.342
H3 C2 #4 N2 5 1 34 0 107.964 1.740 0.002 0.000 -0.003
N2 C2 #4 H4 34 1 5 0 110.025 3.801 0.054 0.177 0.342
H4 C2 #4 N2 5 1 34 0 110.025 3.801 0.001 0.000 -0.003
C1 C2 #4 H3 1 1 5 0 110.809 0.260 0.014 0.002 0.227
H3 C2 #4 C1 5 1 1 0 110.809 0.260 0.002 0.000 0.070
C1 C2 #4 H4 1 1 5 0 113.782 3.233 0.014 0.026 0.227
H4 C2 #4 C1 5 1 1 0 113.782 3.233 0.001 0.001 0.070
H3 C2 #4 H4 5 1 5 0 109.665 0.829 0.002 0.001 0.115
H4 C2 #4 H3 5 1 5 0 109.665 0.829 0.001 0.000 0.115
N1 C3 #5 N2 34 1 34 0 107.528 -1.639 0.024 -0.030 0.300
N2 C3 #5 N1 34 1 34 0 107.528 -1.639 0.029 -0.036 0.300
N1 C3 #5 H5 34 1 5 0 109.472 3.248 0.024 0.067 0.342
H5 C3 #5 N1 5 1 34 0 109.472 3.248 0.003 0.000 -0.003
N1 C3 #5 H6 34 1 5 0 109.951 3.727 0.024 0.077 0.342
H6 C3 #5 N1 5 1 34 0 109.951 3.727 0.003 0.000 -0.003
N2 C3 #5 H5 34 1 5 0 109.265 3.041 0.029 0.076 0.342
H5 C3 #5 N2 5 1 34 0 109.265 3.041 0.003 0.000 -0.003
N2 C3 #5 H6 34 1 5 0 110.546 4.322 0.029 0.107 0.342
H6 C3 #5 N2 5 1 34 0 110.546 4.322 0.003 0.000 -0.003
H5 C3 #5 H6 5 1 5 0 110.034 1.198 0.003 0.001 0.115
H6 C3 #5 H5 5 1 5 0 110.034 1.198 0.003 0.001 0.115
N1 C5 #6 H9 34 1 5 0 108.329 2.105 0.050 0.091 0.342
H9 C5 #6 N1 5 1 34 0 108.329 2.105 0.001 0.000 -0.003
N1 C5 #6 H10 34 1 5 0 108.361 2.137 0.050 0.092 0.342
H10 C5 #6 N1 5 1 34 0 108.361 2.137 0.001 0.000 -0.003
N1 C5 #6 H11 34 1 5 0 108.704 2.480 0.050 0.107 0.342
H11 C5 #6 N1 5 1 34 0 108.704 2.480 0.000 0.000 -0.003
H9 C5 #6 H10 5 1 5 0 110.506 1.670 0.001 0.000 0.115
H10 C5 #6 H9 5 1 5 0 110.506 1.670 0.001 0.001 0.115
H9 C5 #6 H11 5 1 5 0 110.460 1.624 0.001 0.000 0.115
H11 C5 #6 H9 5 1 5 0 110.460 1.624 0.000 0.000 0.115
H10 C5 #6 H11 5 1 5 0 110.410 1.574 0.001 0.000 0.115
H11 C5 #6 H10 5 1 5 0 110.410 1.574 0.000 0.000 0.115
N1 C6 #7 H12 34 1 5 0 108.288 2.064 0.047 0.083 0.342
H12 C6 #7 N1 5 1 34 0 108.288 2.064 0.001 0.000 -0.003
N1 C6 #7 H13 34 1 5 0 108.223 1.999 0.047 0.081 0.342
H13 C6 #7 N1 5 1 34 0 108.223 1.999 0.001 0.000 -0.003
N1 C6 #7 H14 34 1 5 0 108.586 2.362 0.047 0.095 0.342
H14 C6 #7 N1 5 1 34 0 108.586 2.362 0.001 0.000 -0.003
H12 C6 #7 H13 5 1 5 0 110.908 2.072 0.001 0.001 0.115
H13 C6 #7 H12 5 1 5 0 110.908 2.072 0.001 0.001 0.115
H12 C6 #7 H14 5 1 5 0 110.404 1.568 0.001 0.000 0.115
H14 C6 #7 H12 5 1 5 0 110.404 1.568 0.001 0.001 0.115
H13 C6 #7 H14 5 1 5 0 110.349 1.513 0.001 0.000 0.115
H14 C6 #7 H13 5 1 5 0 110.349 1.513 0.001 0.001 0.115
N2 C7 #8 H15 34 1 5 0 108.390 2.166 0.052 0.096 0.342
H15 C7 #8 N2 5 1 34 0 108.390 2.166 0.001 0.000 -0.003
N2 C7 #8 H16 34 1 5 0 108.345 2.121 0.052 0.094 0.342
H16 C7 #8 N2 5 1 34 0 108.345 2.121 0.001 0.000 -0.003
N2 C7 #8 H17 34 1 5 0 108.334 2.110 0.052 0.094 0.342
H17 C7 #8 N2 5 1 34 0 108.334 2.110 0.001 0.000 -0.003
H15 C7 #8 H16 5 1 5 0 110.473 1.637 0.001 0.000 0.115
H16 C7 #8 H15 5 1 5 0 110.473 1.637 0.001 0.000 0.115
H15 C7 #8 H17 5 1 5 0 110.655 1.819 0.001 0.001 0.115
H17 C7 #8 H15 5 1 5 0 110.655 1.819 0.001 0.001 0.115
H16 C7 #8 H17 5 1 5 0 110.561 1.725 0.001 0.000 0.115
H17 C7 #8 H16 5 1 5 0 110.561 1.725 0.001 0.001 0.115
N2 C8 #9 H18 34 1 5 0 108.446 2.222 0.046 0.088 0.342
H18 C8 #9 N2 5 1 34 0 108.446 2.222 0.001 0.000 -0.003
N2 C8 #9 H19 34 1 5 0 108.350 2.126 0.046 0.085 0.342
H19 C8 #9 N2 5 1 34 0 108.350 2.126 0.001 0.000 -0.003
N2 C8 #9 H20 34 1 5 0 108.256 2.032 0.046 0.081 0.342
H20 C8 #9 N2 5 1 34 0 108.256 2.032 0.001 0.000 -0.003
H18 C8 #9 H19 5 1 5 0 110.411 1.575 0.001 0.000 0.115
H19 C8 #9 H18 5 1 5 0 110.411 1.575 0.001 0.000 0.115
H18 C8 #9 H20 5 1 5 0 110.453 1.617 0.001 0.000 0.115
H20 C8 #9 H18 5 1 5 0 110.453 1.617 0.001 0.000 0.115
H19 C8 #9 H20 5 1 5 0 110.840 2.004 0.001 0.001 0.115
H20 C8 #9 H19 5 1 5 0 110.840 2.004 0.001 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1353
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #3 C2 #4 N2 34 1 1 34 5 -33.553 0.550 0.200 -0.800 1.500
N1 C1 #3 C2 #4 H3 34 1 1 5 0 82.405 -0.044 0.692 -0.530 0.278
N1 C1 #3 C2 #4 H4 34 1 1 5 0 -153.479 0.045 0.692 -0.530 0.278
N1 C3 #5 N2 #2 C2 34 1 34 1 5 -3.303 0.197 0.000 0.000 0.198
N1 C3 #5 N2 #2 C7 34 1 34 1 0 116.509 0.248 0.000 0.000 0.250
N1 C3 #5 N2 #2 C8 34 1 34 1 0 -124.045 0.247 0.000 0.000 0.250
N2 C2 #4 C1 #3 H1 34 1 1 5 0 82.036 -0.043 0.692 -0.530 0.278
N2 C2 #4 C1 #3 H2 34 1 1 5 0 -153.336 0.045 0.692 -0.530 0.278
N2 C3 #5 N1 #1 C1 34 1 34 1 5 -17.697 0.158 0.000 0.000 0.198
N2 C3 #5 N1 #1 C5 34 1 34 1 0 102.536 0.201 0.000 0.000 0.250
N2 C3 #5 N1 #1 C6 34 1 34 1 0 -137.729 0.200 0.000 0.000 0.250
C1 N1 #1 C3 #5 H5 1 34 1 5 0 100.901 0.190 0.000 0.000 0.247
C1 N1 #1 C3 #5 H6 1 34 1 5 0 -138.107 0.196 0.000 0.000 0.247
C1 N1 #1 C5 #6 H9 1 34 1 5 0 -60.614 0.000 0.000 0.000 0.247
C1 N1 #1 C5 #6 H10 1 34 1 5 0 179.467 0.000 0.000 0.000 0.247
C1 N1 #1 C5 #6 H11 1 34 1 5 0 59.447 0.000 0.000 0.000 0.247
C1 N1 #1 C6 #7 H12 1 34 1 5 0 -178.498 0.000 0.000 0.000 0.247
C1 N1 #1 C6 #7 H13 1 34 1 5 0 61.204 0.000 0.000 0.000 0.247
C1 N1 #1 C6 #7 H14 1 34 1 5 0 -58.595 0.000 0.000 0.000 0.247
C1 C2 #4 N2 #2 C3 1 1 34 1 5 23.012 0.134 0.000 0.000 0.198
C1 C2 #4 N2 #2 C7 1 1 34 1 0 -96.785 0.168 0.000 0.000 0.250
C1 C2 #4 N2 #2 C8 1 1 34 1 0 144.041 0.163 0.000 0.000 0.250
C2 N2 #2 C3 #5 H5 1 34 1 5 0 -122.034 0.246 0.000 0.000 0.247
C2 N2 #2 C3 #5 H6 1 34 1 5 0 116.731 0.245 0.000 0.000 0.247
C2 N2 #2 C7 #8 H15 1 34 1 5 0 58.015 0.001 0.000 0.000 0.247
C2 N2 #2 C7 #8 H16 1 34 1 5 0 -61.890 0.001 0.000 0.000 0.247
C2 N2 #2 C7 #8 H17 1 34 1 5 0 178.132 0.001 0.000 0.000 0.247
C2 N2 #2 C8 #9 H18 1 34 1 5 0 -60.470 0.000 0.000 0.000 0.247
C2 N2 #2 C8 #9 H19 1 34 1 5 0 179.665 0.000 0.000 0.000 0.247
C2 N2 #2 C8 #9 H20 1 34 1 5 0 59.392 0.000 0.000 0.000 0.247
C2 C1 #3 N1 #1 C3 1 1 34 1 5 31.919 0.089 0.000 0.000 0.198
C2 C1 #3 N1 #1 C5 1 1 34 1 0 -88.208 0.113 0.000 0.000 0.250
C2 C1 #3 N1 #1 C6 1 1 34 1 0 152.259 0.110 0.000 0.000 0.250
C3 N1 #1 C1 #3 H1 1 34 1 5 0 -85.634 0.096 0.000 0.000 0.247
C3 N1 #1 C1 #3 H2 1 34 1 5 0 154.434 0.095 0.000 0.000 0.247
C3 N1 #1 C5 #6 H9 1 34 1 5 0 -177.660 0.001 0.000 0.000 0.247
C3 N1 #1 C5 #6 H10 1 34 1 5 0 62.422 0.001 0.000 0.000 0.247
C3 N1 #1 C5 #6 H11 1 34 1 5 0 -57.598 0.001 0.000 0.000 0.247
C3 N1 #1 C6 #7 H12 1 34 1 5 0 -61.449 0.000 0.000 0.000 0.247
C3 N1 #1 C6 #7 H13 1 34 1 5 0 178.252 0.001 0.000 0.000 0.247
C3 N1 #1 C6 #7 H14 1 34 1 5 0 58.453 0.000 0.000 0.000 0.247
C3 N2 #2 C2 #4 H3 1 34 1 5 0 -94.915 0.155 0.000 0.000 0.247
C3 N2 #2 C2 #4 H4 1 34 1 5 0 145.435 0.153 0.000 0.000 0.247
C3 N2 #2 C7 #8 H15 1 34 1 5 0 -59.627 0.000 0.000 0.000 0.247
C3 N2 #2 C7 #8 H16 1 34 1 5 0 -179.532 0.000 0.000 0.000 0.247
C3 N2 #2 C7 #8 H17 1 34 1 5 0 60.490 0.000 0.000 0.000 0.247
C3 N2 #2 C8 #9 H18 1 34 1 5 0 57.931 0.001 0.000 0.000 0.247
C3 N2 #2 C8 #9 H19 1 34 1 5 0 -61.934 0.001 0.000 0.000 0.247
C3 N2 #2 C8 #9 H20 1 34 1 5 0 177.794 0.001 0.000 0.000 0.247
C5 N1 #1 C1 #3 H1 1 34 1 5 0 154.239 0.096 0.000 0.000 0.247
C5 N1 #1 C1 #3 H2 1 34 1 5 0 34.307 0.096 0.000 0.000 0.247
C5 N1 #1 C3 #5 H5 1 34 1 5 0 -138.865 0.191 0.000 0.000 0.247
C5 N1 #1 C3 #5 H6 1 34 1 5 0 -17.873 0.197 0.000 0.000 0.247
C5 N1 #1 C6 #7 H12 1 34 1 5 0 60.069 0.000 0.000 0.000 0.247
C5 N1 #1 C6 #7 H13 1 34 1 5 0 -60.229 0.000 0.000 0.000 0.247
C5 N1 #1 C6 #7 H14 1 34 1 5 0 179.972 0.000 0.000 0.000 0.247
C6 N1 #1 C1 #3 H1 1 34 1 5 0 34.705 0.093 0.000 0.000 0.247
C6 N1 #1 C1 #3 H2 1 34 1 5 0 -85.226 0.093 0.000 0.000 0.247
C6 N1 #1 C3 #5 H5 1 34 1 5 0 -19.130 0.190 0.000 0.000 0.247
C6 N1 #1 C3 #5 H6 1 34 1 5 0 101.862 0.195 0.000 0.000 0.247
C6 N1 #1 C5 #6 H9 1 34 1 5 0 60.623 0.000 0.000 0.000 0.247
C6 N1 #1 C5 #6 H10 1 34 1 5 0 -59.296 0.000 0.000 0.000 0.247
C6 N1 #1 C5 #6 H11 1 34 1 5 0 -179.315 0.000 0.000 0.000 0.247
C7 N2 #2 C2 #4 H3 1 34 1 5 0 145.288 0.154 0.000 0.000 0.247
C7 N2 #2 C2 #4 H4 1 34 1 5 0 25.638 0.151 0.000 0.000 0.247
C7 N2 #2 C3 #5 H5 1 34 1 5 0 -2.222 0.246 0.000 0.000 0.247
C7 N2 #2 C3 #5 H6 1 34 1 5 0 -123.457 0.245 0.000 0.000 0.247
C7 N2 #2 C8 #9 H18 1 34 1 5 0 178.852 0.000 0.000 0.000 0.247
C7 N2 #2 C8 #9 H19 1 34 1 5 0 58.986 0.000 0.000 0.000 0.247
C7 N2 #2 C8 #9 H20 1 34 1 5 0 -61.286 0.000 0.000 0.000 0.247
C8 N2 #2 C2 #4 H3 1 34 1 5 0 26.114 0.148 0.000 0.000 0.247
C8 N2 #2 C2 #4 H4 1 34 1 5 0 -93.536 0.146 0.000 0.000 0.247
C8 N2 #2 C3 #5 H5 1 34 1 5 0 117.223 0.246 0.000 0.000 0.247
C8 N2 #2 C3 #5 H6 1 34 1 5 0 -4.012 0.244 0.000 0.000 0.247
C8 N2 #2 C7 #8 H15 1 34 1 5 0 178.927 0.000 0.000 0.000 0.247
C8 N2 #2 C7 #8 H16 1 34 1 5 0 59.022 0.000 0.000 0.000 0.247
C8 N2 #2 C7 #8 H17 1 34 1 5 0 -60.957 0.000 0.000 0.000 0.247
H1 C1 #3 C2 #4 H3 5 1 1 5 0 -162.007 -0.061 0.284 -1.386 0.314
H1 C1 #3 C2 #4 H4 5 1 1 5 0 -37.891 -0.175 0.284 -1.386 0.314
H2 C1 #3 C2 #4 H3 5 1 1 5 0 -37.379 -0.158 0.284 -1.386 0.314
H2 C1 #3 C2 #4 H4 5 1 1 5 0 86.738 -1.101 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.2079
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.413 20.053 46.575 -26.521 4.349 0.011
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #6 N2 #2 3.357 0.081 0.461 -0.380 -37.215 3.914 0.070
C5 #6 C2 #4 3.174 0.353 0.903 -0.550 19.546 3.938 0.068
C6 #7 N2 #2 3.664 -0.054 0.161 -0.215 -34.136 3.914 0.070
C6 #7 C2 #4 3.728 -0.058 0.136 -0.194 16.680 3.938 0.068
C7 #8 N1 #1 3.489 -0.004 0.292 -0.295 -35.821 3.914 0.070
C7 #8 C1 #3 3.272 0.192 0.644 -0.452 18.970 3.938 0.068
C7 #8 C6 #7 4.328 -0.053 0.020 -0.073 19.189 3.938 0.068
C8 #9 N1 #1 3.561 -0.031 0.228 -0.259 -35.111 3.914 0.070
C8 #9 C1 #3 3.691 -0.054 0.153 -0.207 16.844 3.938 0.068
C8 #9 C5 #6 3.991 -0.067 0.057 -0.124 20.792 3.938 0.068
H1 #10 N2 #2 2.842 0.186 0.445 -0.258 0.000 3.563 0.030
H1 #10 C3 #5 2.848 0.200 0.456 -0.256 0.000 3.599 0.028
H1 #10 C5 #6 3.410 -0.024 0.055 -0.080 0.000 3.599 0.028
H1 #10 C6 #7 2.540 0.908 1.442 -0.533 0.000 3.599 0.028
H1 #10 C7 #8 3.186 0.003 0.127 -0.124 0.000 3.599 0.028
H2 #11 N2 #2 3.372 -0.026 0.060 -0.085 0.000 3.563 0.030
H2 #11 C3 #5 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H2 #11 C5 #6 2.582 0.753 1.233 -0.480 0.000 3.599 0.028
H2 #11 C6 #7 2.968 0.094 0.290 -0.197 0.000 3.599 0.028
H3 #12 N1 #1 2.839 0.189 0.449 -0.260 0.000 3.563 0.030
H3 #12 C3 #5 2.959 0.100 0.300 -0.201 0.000 3.599 0.028
H3 #12 C5 #6 3.061 0.043 0.204 -0.161 0.000 3.599 0.028
H3 #12 C7 #8 3.374 -0.022 0.063 -0.085 0.000 3.599 0.028
H3 #12 C8 #9 2.503 1.065 1.650 -0.586 0.000 3.599 0.028
H3 #12 H1 #10 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H3 #12 H2 #11 2.444 0.075 0.228 -0.153 0.000 2.970 0.022
H4 #13 N1 #1 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030
H4 #13 C3 #5 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H4 #13 C7 #8 2.532 0.939 1.482 -0.544 0.000 3.599 0.028
H4 #13 C8 #9 3.044 0.050 0.217 -0.167 0.000 3.599 0.028
H4 #13 H1 #10 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H4 #13 H2 #11 2.773 -0.016 0.051 -0.068 0.000 2.970 0.022
H5 #14 C1 #3 3.003 0.072 0.254 -0.182 0.000 3.599 0.028
H5 #14 C2 #4 3.192 0.002 0.124 -0.123 0.000 3.599 0.028
H5 #14 C5 #6 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028
H5 #14 C6 #7 2.483 1.156 1.772 -0.615 0.000 3.599 0.028
H5 #14 C7 #8 2.435 1.413 2.110 -0.697 0.000 3.599 0.028
H5 #14 C8 #9 3.210 -0.002 0.116 -0.118 0.000 3.599 0.028
H5 #14 H1 #10 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H6 #15 C1 #3 3.277 -0.013 0.091 -0.104 0.000 3.599 0.028
H6 #15 C2 #4 3.166 0.008 0.137 -0.129 0.000 3.599 0.028
H6 #15 C5 #6 2.482 1.161 1.777 -0.617 0.000 3.599 0.028
H6 #15 C6 #7 3.096 0.029 0.178 -0.149 0.000 3.599 0.028
H6 #15 C7 #8 3.259 -0.010 0.097 -0.107 0.000 3.599 0.028
H6 #15 C8 #9 2.477 1.188 1.814 -0.626 0.000 3.599 0.028
H9 #16 C1 #3 2.743 0.353 0.679 -0.327 0.000 3.599 0.028
H9 #16 C2 #4 3.689 -0.027 0.020 -0.048 0.000 3.599 0.028
H9 #16 C3 #5 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028
H9 #16 C6 #7 2.681 0.478 0.856 -0.378 0.000 3.599 0.028
H9 #16 H2 #11 2.381 0.123 0.304 -0.181 0.000 2.970 0.022
H10 #17 C1 #3 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028
H10 #17 C3 #5 2.739 0.358 0.688 -0.329 0.000 3.599 0.028
H10 #17 C6 #7 2.670 0.503 0.891 -0.388 0.000 3.599 0.028
H10 #17 H6 #15 2.374 0.130 0.314 -0.184 0.000 2.970 0.022
H11 #18 N2 #2 3.140 0.007 0.142 -0.135 0.000 3.563 0.030
H11 #18 C1 #3 2.738 0.360 0.690 -0.330 0.000 3.599 0.028
H11 #18 C2 #4 2.876 0.170 0.411 -0.241 0.000 3.599 0.028
H11 #18 C3 #5 2.705 0.425 0.781 -0.357 0.000 3.599 0.028
H11 #18 C6 #7 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H11 #18 C8 #9 3.423 -0.025 0.053 -0.078 0.000 3.599 0.028
H11 #18 H2 #11 2.775 -0.016 0.051 -0.067 0.000 2.970 0.022
H11 #18 H3 #12 2.421 0.091 0.254 -0.163 0.000 2.970 0.022
H11 #18 H6 #15 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
H12 #19 C1 #3 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H12 #19 C3 #5 2.733 0.370 0.703 -0.334 0.000 3.599 0.028
H12 #19 C5 #6 2.674 0.493 0.876 -0.384 0.000 3.599 0.028
H12 #19 H5 #14 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H12 #19 H6 #15 2.988 -0.022 0.020 -0.041 0.000 2.970 0.022
H12 #19 H9 #16 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022
H12 #19 H10 #17 2.407 0.102 0.270 -0.169 0.000 2.970 0.022
H13 #20 C1 #3 2.737 0.363 0.693 -0.331 0.000 3.599 0.028
H13 #20 C3 #5 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028
H13 #20 C5 #6 2.675 0.492 0.875 -0.383 0.000 3.599 0.028
H13 #20 H1 #10 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022
H13 #20 H2 #11 2.788 -0.017 0.048 -0.065 0.000 2.970 0.022
H13 #20 H9 #16 2.419 0.092 0.256 -0.164 0.000 2.970 0.022
H13 #20 H10 #17 3.003 -0.021 0.019 -0.040 0.000 2.970 0.022
H14 #21 N2 #2 3.687 -0.028 0.019 -0.048 0.000 3.563 0.030
H14 #21 C1 #3 2.721 0.392 0.736 -0.343 0.000 3.599 0.028
H14 #21 C2 #4 3.852 -0.024 0.012 -0.036 0.000 3.599 0.028
H14 #21 C3 #5 2.714 0.407 0.757 -0.349 0.000 3.599 0.028
H14 #21 C5 #6 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H14 #21 H1 #10 2.312 0.199 0.417 -0.219 0.000 2.970 0.022
H14 #21 H5 #14 2.322 0.187 0.400 -0.213 0.000 2.970 0.022
H15 #22 N1 #1 3.364 -0.025 0.062 -0.087 0.000 3.563 0.030
H15 #22 C1 #3 3.008 0.069 0.250 -0.180 0.000 3.599 0.028
H15 #22 C2 #4 2.715 0.405 0.754 -0.349 0.000 3.599 0.028
H15 #22 C3 #5 2.712 0.411 0.762 -0.351 0.000 3.599 0.028
H15 #22 C6 #7 3.890 -0.023 0.010 -0.034 0.000 3.599 0.028
H15 #22 C8 #9 3.420 -0.025 0.053 -0.078 0.000 3.599 0.028
H15 #22 H1 #10 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H15 #22 H4 #13 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H15 #22 H5 #14 2.412 0.098 0.265 -0.167 0.000 2.970 0.022
H16 #23 C1 #3 3.809 -0.025 0.013 -0.039 0.000 3.599 0.028
H16 #23 C2 #4 2.746 0.347 0.670 -0.324 0.000 3.599 0.028
H16 #23 C3 #5 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028
H16 #23 C8 #9 2.669 0.506 0.895 -0.389 0.000 3.599 0.028
H16 #23 H4 #13 2.375 0.129 0.313 -0.184 0.000 2.970 0.022
H17 #24 C2 #4 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H17 #24 C3 #5 2.718 0.399 0.744 -0.346 0.000 3.599 0.028
H17 #24 C8 #9 2.685 0.468 0.841 -0.374 0.000 3.599 0.028
H17 #24 H5 #14 2.393 0.113 0.289 -0.175 0.000 2.970 0.022
H18 #25 N1 #1 3.486 -0.029 0.039 -0.069 0.000 3.563 0.030
H18 #25 C1 #3 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H18 #25 C2 #4 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H18 #25 C3 #5 2.710 0.415 0.767 -0.352 0.000 3.599 0.028
H18 #25 C5 #6 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H18 #25 C7 #8 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H18 #25 H3 #12 2.326 0.181 0.392 -0.210 0.000 2.970 0.022
H18 #25 H6 #15 2.392 0.114 0.290 -0.176 0.000 2.970 0.022
H18 #25 H11 #18 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022
H19 #26 C2 #4 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H19 #26 C3 #5 2.741 0.355 0.683 -0.328 0.000 3.599 0.028
H19 #26 C7 #8 2.667 0.510 0.900 -0.390 0.000 3.599 0.028
H19 #26 H6 #15 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H19 #26 H16 #23 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022
H19 #26 H17 #24 2.415 0.096 0.261 -0.165 0.000 2.970 0.022
H20 #27 C2 #4 2.726 0.383 0.722 -0.339 0.000 3.599 0.028
H20 #27 C3 #5 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028
H20 #27 C7 #8 2.685 0.467 0.841 -0.374 0.000 3.599 0.028
H20 #27 H3 #12 2.642 0.000 0.093 -0.093 0.000 2.970 0.022
H20 #27 H4 #13 2.883 -0.021 0.031 -0.052 0.000 2.970 0.022
H20 #27 H16 #23 2.417 0.094 0.259 -0.165 0.000 2.970 0.022
H20 #27 H17 #24 3.039 -0.021 0.016 -0.037 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-CHLORO-2-METHYLSULFONYL-1-PHENYLETHANONE 981051408
New Structure Name/Conformational Index: CORDOC
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 CL1 #2 CL C1 #3 CR C2 #4 CR
C3 #5 C=OR C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB O1 #12 O2S
O2 #13 O2S O3 #14 O=CR H11 #15 HC H12 #16 HC
H13 #17 HC H21 #18 HC H51 #19 HC H61 #20 HC
H71 #21 HC H81 #22 HC H91 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 CL1 #2 12 C1 #3 1 C2 #4 1
C3 #5 3 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 O1 #12 32
O2 #13 32 O3 #14 7 H11 #15 5 H12 #16 5
H13 #17 5 H21 #18 5 H51 #19 5 H61 #20 5
H71 #21 5 H81 #22 5 H91 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O1 #12 0.000
O2 #13 0.000 O3 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H51 #19 0.000 H61 #20 0.000
H71 #21 0.000 H81 #22 0.000 H91 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.090 CL1 #2 -0.290 C1 #3 0.105 C2 #4 0.456
C3 #5 0.423 C4 #6 0.086 C5 #7 -0.150 C6 #8 -0.150
C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 O1 #12 -0.650
O2 #13 -0.650 O3 #14 -0.570 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H51 #19 0.150 H61 #20 0.150
H71 #21 0.150 H81 #22 0.150 H91 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 57.69574
Bond Stretching 1.99837
Angle Bending 4.84536
Out-of-Plane Bending 0.03188
Stretch-Bend 0.73894
Bond Torsion
Rotatable Bonds 6.01261
Ring Bonds 0.02136
Total Torsion 6.03397
Nonbonded
vdW Repulsion 47.54736
vdW Attraction -26.25843
Net vdW 21.28893
Electrostatic 22.75829
RMS gradient = 3.16E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 18 1 0 1.780 1.772 0.008 0.015 3.258
S1 #1 C2 #4 18 1 0 1.790 1.772 0.018 0.072 3.258
S1 #1 O1 #12 18 32 0 1.454 1.450 0.004 0.013 10.748
S1 #1 O2 #13 18 32 0 1.451 1.450 0.001 0.000 10.748
CL1 #2 C2 #4 12 1 0 1.787 1.773 0.014 0.039 2.974
C1 #3 H11 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766
C1 #3 H12 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #3 H13 #17 1 5 0 1.092 1.093 -0.001 0.001 4.766
C2 #4 C3 #5 1 3 0 1.514 1.492 0.022 0.142 4.190
C2 #4 H21 #18 1 5 0 1.092 1.093 -0.001 0.001 4.766
C3 #5 C4 #6 3 37 1 1.491 1.457 0.034 0.359 4.488
C3 #5 O3 #14 3 7 0 1.232 1.222 0.010 0.099 12.950
C4 #6 C5 #7 37 37 0 1.399 1.374 0.025 0.243 5.573
C4 #6 C9 #11 37 37 0 1.402 1.374 0.028 0.296 5.573
C5 #7 C6 #8 37 37 0 1.398 1.374 0.024 0.217 5.573
C5 #7 H51 #19 37 5 0 1.085 1.084 0.001 0.001 5.306
C6 #8 C7 #9 37 37 0 1.394 1.374 0.020 0.159 5.573
C6 #8 H61 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.139 5.573
C7 #9 H71 #21 37 5 0 1.087 1.084 0.003 0.005 5.306
C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.175 5.573
C8 #10 H81 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #11 H91 #23 37 5 0 1.089 1.084 0.005 0.010 5.306
TOTAL BOND STRAIN ENERGY = 1.9984
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 1 18 1 0 105.959 101.166 4.793 0.599 1.230
C1 S1 #1 O1 1 18 32 0 105.446 107.066 -1.620 0.084 1.446
C1 S1 #1 O2 1 18 32 0 107.236 107.066 0.170 0.001 1.446
C2 S1 #1 O1 1 18 32 0 107.354 107.066 0.288 0.003 1.446
C2 S1 #1 O2 1 18 32 0 110.006 107.066 2.940 0.268 1.446
O1 S1 #1 O2 32 18 32 0 119.944 120.924 -0.980 0.033 1.569
S1 C1 #3 H11 18 1 5 0 109.915 106.855 3.060 0.133 0.663
S1 C1 #3 H12 18 1 5 0 107.735 106.855 0.880 0.011 0.663
S1 C1 #3 H13 18 1 5 0 108.969 106.855 2.114 0.064 0.663
H11 C1 #3 H12 5 1 5 0 109.122 108.836 0.286 0.001 0.516
H11 C1 #3 H13 5 1 5 0 111.459 108.836 2.623 0.076 0.516
H12 C1 #3 H13 5 1 5 0 109.564 108.836 0.728 0.006 0.516
S1 C2 #4 CL1 18 1 12 0 109.944 104.827 5.117 0.719 1.299
S1 C2 #4 C3 18 1 3 0 110.087 108.119 1.968 0.094 1.120
S1 C2 #4 H21 18 1 5 0 108.896 106.855 2.041 0.060 0.663
CL1 C2 #4 C3 12 1 3 0 110.361 106.064 4.297 0.446 1.136
CL1 C2 #4 H21 12 1 5 0 106.327 108.162 -1.835 0.052 0.698
C3 C2 #4 H21 3 1 5 0 111.149 108.385 2.764 0.107 0.650
C2 C3 #5 C4 1 3 37 1 119.630 115.191 4.439 0.440 1.051
C2 C3 #5 O3 1 3 7 0 123.498 124.410 -0.912 0.017 0.938
C4 C3 #5 O3 37 3 7 1 116.841 119.968 -3.127 0.161 0.734
C3 C4 #6 C5 3 37 37 1 122.583 114.475 8.108 1.085 0.798
C3 C4 #6 C9 3 37 37 1 117.889 114.475 3.414 0.199 0.798
C5 C4 #6 C9 37 37 37 0 119.502 119.977 -0.475 0.003 0.669
C4 C5 #7 C6 37 37 37 0 119.903 119.977 -0.074 0.000 0.669
C4 C5 #7 H51 37 37 5 0 122.270 120.571 1.699 0.035 0.563
C6 C5 #7 H51 37 37 5 0 117.826 120.571 -2.745 0.095 0.563
C5 C6 #8 C7 37 37 37 0 120.287 119.977 0.310 0.001 0.669
C5 C6 #8 H61 37 37 5 0 119.979 120.571 -0.592 0.004 0.563
C7 C6 #8 H61 37 37 5 0 119.734 120.571 -0.837 0.009 0.563
C6 C7 #9 C8 37 37 37 0 120.021 119.977 0.044 0.000 0.669
C6 C7 #9 H71 37 37 5 0 120.029 120.571 -0.542 0.004 0.563
C8 C7 #9 H71 37 37 5 0 119.950 120.571 -0.621 0.005 0.563
C7 C8 #10 C9 37 37 37 0 119.923 119.977 -0.054 0.000 0.669
C7 C8 #10 H81 37 37 5 0 120.134 120.571 -0.437 0.002 0.563
C9 C8 #10 H81 37 37 5 0 119.942 120.571 -0.629 0.005 0.563
C4 C9 #11 C8 37 37 37 0 120.352 119.977 0.375 0.002 0.669
C4 C9 #11 H91 37 37 5 0 120.344 120.571 -0.227 0.001 0.563
C8 C9 #11 H91 37 37 5 0 119.303 120.571 -1.268 0.020 0.563
TOTAL ANGLE STRAIN ENERGY = 4.8454
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 1 18 1 0 105.959 4.793 0.008 0.002 0.023
C2 S1 #1 C1 1 18 1 0 105.959 4.793 0.018 0.005 0.023
C1 S1 #1 O1 1 18 32 0 105.446 -1.620 0.008 0.003 -0.091
O1 S1 #1 C1 32 18 1 0 105.446 -1.620 0.004 -0.007 0.390
C1 S1 #1 O2 1 18 32 0 107.236 0.170 0.008 0.000 -0.091
O2 S1 #1 C1 32 18 1 0 107.236 0.170 0.001 0.000 0.390
C2 S1 #1 O1 1 18 32 0 107.354 0.288 0.018 -0.001 -0.091
O1 S1 #1 C2 32 18 1 0 107.354 0.288 0.004 0.001 0.390
C2 S1 #1 O2 1 18 32 0 110.006 2.940 0.018 -0.012 -0.091
O2 S1 #1 C2 32 18 1 0 110.006 2.940 0.001 0.001 0.390
O1 S1 #1 O2 32 18 32 0 119.944 -0.980 0.004 -0.004 0.404
O2 S1 #1 O1 32 18 32 0 119.944 -0.980 0.001 0.000 0.404
S1 C1 #3 H11 18 1 5 0 109.915 3.060 0.008 0.014 0.218
H11 C1 #3 S1 5 1 18 0 109.915 3.060 -0.002 -0.002 0.121
S1 C1 #3 H12 18 1 5 0 107.735 0.880 0.008 0.004 0.218
H12 C1 #3 S1 5 1 18 0 107.735 0.880 0.000 0.000 0.121
S1 C1 #3 H13 18 1 5 0 108.969 2.114 0.008 0.009 0.218
H13 C1 #3 S1 5 1 18 0 108.969 2.114 -0.001 -0.001 0.121
H11 C1 #3 H12 5 1 5 0 109.122 0.286 -0.002 0.000 0.115
H12 C1 #3 H11 5 1 5 0 109.122 0.286 0.000 0.000 0.115
H11 C1 #3 H13 5 1 5 0 111.459 2.623 -0.002 -0.002 0.115
H13 C1 #3 H11 5 1 5 0 111.459 2.623 -0.001 -0.001 0.115
H12 C1 #3 H13 5 1 5 0 109.564 0.728 0.000 0.000 0.115
H13 C1 #3 H12 5 1 5 0 109.564 0.728 -0.001 0.000 0.115
S1 C2 #4 CL1 18 1 12 0 109.944 5.117 0.018 0.115 0.500
CL1 C2 #4 S1 12 1 18 0 109.944 5.117 0.014 0.088 0.500
S1 C2 #4 C3 18 1 3 0 110.087 1.968 0.018 0.044 0.500
C3 C2 #4 S1 3 1 18 0 110.087 1.968 0.022 0.033 0.300
S1 C2 #4 H21 18 1 5 0 108.896 2.041 0.018 0.020 0.218
H21 C2 #4 S1 5 1 18 0 108.896 2.041 -0.001 -0.001 0.121
CL1 C2 #4 C3 12 1 3 0 110.361 4.297 0.014 0.074 0.500
C3 C2 #4 CL1 3 1 12 0 110.361 4.297 0.022 0.072 0.300
CL1 C2 #4 H21 12 1 5 0 106.327 -1.835 0.014 -0.024 0.380
H21 C2 #4 CL1 5 1 12 0 106.327 -1.835 -0.001 0.000 -0.018
C3 C2 #4 H21 3 1 5 0 111.149 2.764 0.022 0.024 0.157
H21 C2 #4 C3 5 1 3 0 111.149 2.764 -0.001 -0.001 0.115
C2 C3 #5 C4 1 3 37 2 119.630 4.439 0.022 0.054 0.217
C4 C3 #5 C2 37 3 1 2 119.630 4.439 0.034 0.080 0.207
C2 C3 #5 O3 1 3 7 0 123.498 -0.912 0.022 -0.008 0.154
O3 C3 #5 C2 7 3 1 0 123.498 -0.912 0.010 -0.020 0.856
C4 C3 #5 O3 37 3 7 2 116.841 -3.127 0.034 -0.002 0.007
O3 C3 #5 C4 7 3 37 2 116.841 -3.127 0.010 -0.058 0.707
C3 C4 #6 C5 3 37 37 1 122.583 8.108 0.034 0.126 0.179
C5 C4 #6 C3 37 37 3 1 122.583 8.108 0.025 0.112 0.217
C3 C4 #6 C9 3 37 37 1 117.889 3.414 0.034 0.053 0.179
C9 C4 #6 C3 37 37 3 1 117.889 3.414 0.028 0.052 0.217
C5 C4 #6 C9 37 37 37 0 119.502 -0.475 0.025 0.012 -0.411
C9 C4 #6 C5 37 37 37 0 119.502 -0.475 0.028 0.014 -0.411
C4 C5 #7 C6 37 37 37 0 119.903 -0.074 0.025 0.002 -0.411
C6 C5 #7 C4 37 37 37 0 119.903 -0.074 0.024 0.002 -0.411
C4 C5 #7 H51 37 37 5 0 122.270 1.699 0.025 0.027 0.250
H51 C5 #7 C4 5 37 37 0 122.270 1.699 0.001 0.001 0.279
C6 C5 #7 H51 37 37 5 0 117.826 -2.745 0.024 -0.041 0.250
H51 C5 #7 C6 5 37 37 0 117.826 -2.745 0.001 -0.002 0.279
C5 C6 #8 C7 37 37 37 0 120.287 0.310 0.024 -0.008 -0.411
C7 C6 #8 C5 37 37 37 0 120.287 0.310 0.020 -0.007 -0.411
C5 C6 #8 H61 37 37 5 0 119.979 -0.592 0.024 -0.009 0.250
H61 C6 #8 C5 5 37 37 0 119.979 -0.592 0.004 -0.002 0.279
C7 C6 #8 H61 37 37 5 0 119.734 -0.837 0.020 -0.011 0.250
H61 C6 #8 C7 5 37 37 0 119.734 -0.837 0.004 -0.002 0.279
C6 C7 #9 C8 37 37 37 0 120.021 0.044 0.020 -0.001 -0.411
C8 C7 #9 C6 37 37 37 0 120.021 0.044 0.019 -0.001 -0.411
C6 C7 #9 H71 37 37 5 0 120.029 -0.542 0.020 -0.007 0.250
H71 C7 #9 C6 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279
C8 C7 #9 H71 37 37 5 0 119.950 -0.621 0.019 -0.007 0.250
H71 C7 #9 C8 5 37 37 0 119.950 -0.621 0.003 -0.002 0.279
C7 C8 #10 C9 37 37 37 0 119.923 -0.054 0.019 0.001 -0.411
C9 C8 #10 C7 37 37 37 0 119.923 -0.054 0.021 0.001 -0.411
C7 C8 #10 H81 37 37 5 0 120.134 -0.437 0.019 -0.005 0.250
H81 C8 #10 C7 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279
C9 C8 #10 H81 37 37 5 0 119.942 -0.629 0.021 -0.008 0.250
H81 C8 #10 C9 5 37 37 0 119.942 -0.629 0.003 -0.001 0.279
C4 C9 #11 C8 37 37 37 0 120.352 0.375 0.028 -0.011 -0.411
C8 C9 #11 C4 37 37 37 0 120.352 0.375 0.021 -0.008 -0.411
C4 C9 #11 H91 37 37 5 0 120.344 -0.227 0.028 -0.004 0.250
H91 C9 #11 C4 5 37 37 0 120.344 -0.227 0.005 -0.001 0.279
C8 C9 #11 H91 37 37 5 0 119.303 -1.268 0.021 -0.017 0.250
H91 C9 #11 C8 5 37 37 0 119.303 -1.268 0.005 -0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7389
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C3 C4 O3 #14 1 3 37 7 -1.720 0.009 0.138
C2 C3 O3 C4 #6 1 3 7 37 1.793 0.010 0.138
C4 C3 O3 C2 #4 37 3 7 1 -1.676 0.008 0.138
C3 C4 C5 C9 #11 3 37 37 37 -1.654 0.002 0.027
C3 C4 C9 C5 #7 3 37 37 37 1.577 0.001 0.027
C5 C4 C9 C3 #5 37 37 37 3 -1.602 0.002 0.027
C4 C5 C6 H51 #19 37 37 37 5 0.102 0.000 0.015
C4 C5 H51 C6 #8 37 37 5 37 -0.105 0.000 0.015
C6 C5 H51 C4 #6 37 37 5 37 0.100 0.000 0.015
C5 C6 C7 H61 #20 37 37 37 5 -0.107 0.000 0.015
C5 C6 H61 C7 #9 37 37 5 37 0.107 0.000 0.015
C7 C6 H61 C5 #7 37 37 5 37 -0.107 0.000 0.015
C6 C7 C8 H71 #21 37 37 37 5 0.000 0.000 0.015
C6 C7 H71 C8 #10 37 37 5 37 0.000 0.000 0.015
C8 C7 H71 C6 #8 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H81 #22 37 37 37 5 -0.058 0.000 0.015
C7 C8 H81 C9 #11 37 37 5 37 0.058 0.000 0.015
C9 C8 H81 C7 #9 37 37 5 37 -0.058 0.000 0.015
C4 C9 C8 H91 #23 37 37 37 5 0.271 0.000 0.015
C4 C9 H91 C8 #10 37 37 5 37 -0.271 0.000 0.015
C8 C9 H91 C4 #6 37 37 5 37 0.268 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0319
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #4 C3 #5 C4 18 1 3 37 2 64.292 0.410 0.000 0.500 0.350
S1 C2 #4 C3 #5 O3 18 1 3 7 0 -117.771 0.712 0.000 0.400 0.400
CL1 C2 #4 S1 #1 C1 12 1 18 1 0 40.382 0.024 0.000 0.000 0.100
CL1 C2 #4 S1 #1 O1 12 1 18 32 0 152.690 0.043 0.000 0.000 0.100
CL1 C2 #4 S1 #1 O2 12 1 18 32 0 -75.219 0.015 0.000 0.000 0.100
CL1 C2 #4 C3 #5 C4 12 1 3 37 2 -174.167 0.013 0.000 0.500 0.350
CL1 C2 #4 C3 #5 O3 12 1 3 7 0 3.770 0.398 0.000 0.400 0.400
C1 S1 #1 C2 #4 C3 1 18 1 3 0 162.172 0.020 0.000 0.000 0.100
C1 S1 #1 C2 #4 H21 1 18 1 5 0 -75.741 0.000 0.000 0.000 0.000
C2 S1 #1 C1 #3 H11 1 18 1 5 0 -71.642 0.000 0.000 0.000 0.000
C2 S1 #1 C1 #3 H12 1 18 1 5 0 169.563 0.000 0.000 0.000 0.000
C2 S1 #1 C1 #3 H13 1 18 1 5 0 50.768 0.000 0.000 0.000 0.000
C2 C3 #5 C4 #6 C5 1 3 37 37 1 31.913 0.679 0.000 2.428 0.000
C2 C3 #5 C4 #6 C9 1 3 37 37 1 -149.959 0.609 0.000 2.428 0.000
C3 C2 #4 S1 #1 O1 3 1 18 32 0 -85.521 0.038 0.000 0.000 0.100
C3 C2 #4 S1 #1 O2 3 1 18 32 0 46.570 0.012 0.000 0.000 0.100
C3 C4 #6 C5 #7 C6 3 37 37 37 0 179.322 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #7 H51 3 37 37 5 0 -0.557 0.001 0.000 7.000 0.000
C3 C4 #6 C9 #11 C8 3 37 37 37 0 -179.341 0.001 0.000 7.000 0.000
C3 C4 #6 C9 #11 H91 3 37 37 5 0 0.973 0.002 0.000 7.000 0.000
C4 C3 #5 C2 #4 H21 37 3 1 5 2 -56.452 0.000 0.000 0.000 0.056
C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.554 0.001 0.000 7.000 0.000
C4 C5 #7 C6 #8 H61 37 37 37 5 0 179.323 0.001 0.000 7.000 0.000
C4 C9 #11 C8 #10 C7 37 37 37 37 0 0.404 0.000 0.000 7.000 0.000
C4 C9 #11 C8 #10 H81 37 37 37 5 0 -179.530 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 O3 37 37 3 7 1 -146.159 0.700 0.000 2.256 0.000
C5 C4 #6 C9 #11 C8 37 37 37 37 0 -1.153 0.003 0.000 7.000 0.000
C5 C4 #6 C9 #11 H91 37 37 37 5 0 179.161 0.002 0.000 7.000 0.000
C5 C6 #8 C7 #9 C8 37 37 37 37 0 -0.202 0.000 0.000 7.000 0.000
C5 C6 #8 C7 #9 H71 37 37 37 5 0 179.846 0.000 0.000 7.000 0.000
C6 C5 #7 C4 #6 C9 37 37 37 37 0 1.223 0.003 0.000 7.000 0.000
C6 C7 #9 C8 #10 C9 37 37 37 37 0 0.278 0.000 0.000 7.000 0.000
C6 C7 #9 C8 #10 H81 37 37 37 5 0 -179.789 0.000 0.000 7.000 0.000
C7 C6 #8 C5 #7 H51 37 37 37 5 0 179.331 0.001 0.000 7.000 0.000
C7 C8 #10 C9 #11 H91 37 37 37 5 0 -179.907 0.000 0.000 7.000 0.000
C8 C7 #9 C6 #8 H61 37 37 37 5 0 179.921 0.000 0.000 7.000 0.000
C9 C4 #6 C3 #5 O3 37 37 3 7 1 31.969 0.632 0.000 2.256 0.000
C9 C4 #6 C5 #7 H51 37 37 37 5 0 -178.656 0.004 0.000 7.000 0.000
C9 C8 #10 C7 #9 H71 37 37 37 5 0 -179.771 0.000 0.000 7.000 0.000
O1 S1 #1 C1 #3 H11 32 18 1 5 0 174.725 0.012 0.000 0.585 0.388
O1 S1 #1 C1 #3 H12 32 18 1 5 0 55.931 0.406 0.000 0.585 0.388
O1 S1 #1 C1 #3 H13 32 18 1 5 0 -62.865 0.465 0.000 0.585 0.388
O1 S1 #1 C2 #4 H21 32 18 1 5 0 36.567 0.336 0.000 0.585 0.388
O2 S1 #1 C1 #3 H11 32 18 1 5 0 45.828 0.352 0.000 0.585 0.388
O2 S1 #1 C1 #3 H12 32 18 1 5 0 -72.967 0.578 0.000 0.585 0.388
O2 S1 #1 C1 #3 H13 32 18 1 5 0 168.238 0.060 0.000 0.585 0.388
O2 S1 #1 C2 #4 H21 32 18 1 5 0 168.658 0.056 0.000 0.585 0.388
O3 C3 #5 C2 #4 H21 7 3 1 5 0 121.485 -0.558 0.659 -1.407 0.308
H51 C5 #7 C6 #8 H61 5 37 37 5 0 -0.793 0.001 0.000 7.000 0.000
H61 C6 #8 C7 #9 H71 5 37 37 5 0 -0.030 0.000 0.000 7.000 0.000
H71 C7 #9 C8 #10 H81 5 37 37 5 0 0.162 0.000 0.000 7.000 0.000
H81 C8 #10 C9 #11 H91 5 37 37 5 0 0.160 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 6.0340
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
50.060 21.289 47.547 -26.258 22.758 6.013
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 CL1 #2 3.117 1.315 2.723 -1.408 -2.399 4.017 0.136
C3 #5 C1 #3 4.174 -0.062 0.034 -0.096 2.622 3.961 0.068
C4 #6 S1 #1 3.291 0.749 1.860 -1.111 7.001 4.100 0.133
C4 #6 CL1 #2 4.131 -0.136 0.141 -0.278 -1.489 4.142 0.136
C5 #7 S1 #1 3.624 0.021 0.618 -0.596 -14.774 4.100 0.133
C5 #7 CL1 #2 4.771 -0.086 0.021 -0.108 2.996 4.142 0.136
C5 #7 C2 #4 3.074 0.959 1.785 -0.826 -5.455 4.075 0.067
C6 #8 S1 #1 4.752 -0.082 0.019 -0.101 -11.303 4.100 0.133
C6 #8 C2 #4 4.447 -0.054 0.021 -0.075 -5.053 4.075 0.067
C6 #8 C3 #5 3.808 -0.048 0.167 -0.215 -4.094 4.095 0.067
C7 #9 C3 #5 4.289 -0.062 0.037 -0.099 -4.854 4.095 0.067
C7 #9 C4 #6 2.799 3.907 5.743 -1.836 -1.130 4.193 0.068
C8 #10 C3 #5 3.772 -0.041 0.188 -0.229 -4.133 4.095 0.067
C8 #10 C5 #7 2.796 3.940 5.786 -1.846 1.969 4.193 0.068
C9 #11 S1 #1 4.262 -0.126 0.081 -0.207 -12.586 4.100 0.133
C9 #11 C2 #4 3.805 -0.050 0.158 -0.208 -4.421 4.075 0.067
C9 #11 C6 #8 2.787 4.073 5.960 -1.886 1.975 4.193 0.068
O1 #12 CL1 #2 4.113 -0.121 0.065 -0.186 11.277 3.888 0.135
O1 #12 C3 #5 3.342 0.032 0.360 -0.328 -20.179 3.823 0.068
O1 #12 C4 #6 3.313 0.150 0.556 -0.407 -5.532 3.955 0.064
O1 #12 C5 #7 3.110 0.509 1.121 -0.612 10.246 3.955 0.064
O1 #12 C6 #8 3.974 -0.064 0.061 -0.125 8.045 3.955 0.064
O1 #12 C9 #11 4.309 -0.052 0.021 -0.073 7.428 3.955 0.064
O2 #13 CL1 #2 3.449 0.008 0.596 -0.587 13.418 3.888 0.135
O2 #13 C3 #5 3.015 0.514 1.151 -0.637 -22.332 3.823 0.068
O2 #13 C4 #6 3.598 -0.028 0.210 -0.239 -5.101 3.955 0.064
O2 #13 C5 #7 4.317 -0.052 0.021 -0.072 7.415 3.955 0.064
O2 #13 C9 #11 4.138 -0.060 0.036 -0.096 7.730 3.955 0.064
O3 #14 S1 #1 3.658 -0.125 0.200 -0.325 -41.712 3.784 0.130
O3 #14 CL1 #2 2.891 1.936 3.565 -1.628 13.999 3.845 0.128
O3 #14 C5 #7 3.550 -0.023 0.207 -0.231 5.915 3.916 0.061
O3 #14 C8 #10 4.153 -0.054 0.028 -0.083 6.755 3.916 0.061
O3 #14 C9 #11 2.783 1.824 2.931 -1.107 7.517 3.916 0.061
O3 #14 O2 #13 3.620 -0.075 0.061 -0.136 33.525 3.559 0.076
H11 #15 CL1 #2 2.823 0.681 1.301 -0.620 0.000 3.713 0.053
H11 #15 C2 #4 3.145 0.013 0.149 -0.135 0.000 3.599 0.028
H11 #15 O1 #12 3.511 -0.032 0.020 -0.053 0.000 3.368 0.034
H11 #15 O2 #13 2.767 0.124 0.372 -0.247 0.000 3.368 0.034
H12 #16 CL1 #2 4.191 -0.037 0.011 -0.047 0.000 3.713 0.053
H12 #16 C2 #4 3.789 -0.026 0.014 -0.040 0.000 3.599 0.028
H12 #16 O1 #12 2.769 0.123 0.369 -0.246 0.000 3.368 0.034
H12 #16 O2 #13 2.937 0.019 0.187 -0.168 0.000 3.368 0.034
H13 #17 CL1 #2 3.168 0.073 0.368 -0.295 0.000 3.713 0.053
H13 #17 C2 #4 2.947 0.109 0.314 -0.206 0.000 3.599 0.028
H13 #17 O1 #12 2.841 0.067 0.275 -0.208 0.000 3.368 0.034
H13 #17 O2 #13 3.516 -0.032 0.020 -0.052 0.000 3.368 0.034
H21 #18 C1 #3 3.171 0.007 0.135 -0.128 0.000 3.599 0.028
H21 #18 C4 #6 2.873 0.335 0.631 -0.297 0.000 3.793 0.025
H21 #18 C5 #7 2.866 0.347 0.649 -0.302 0.000 3.793 0.025
H21 #18 O1 #12 2.708 0.188 0.472 -0.284 0.000 3.368 0.034
H21 #18 O2 #13 3.557 -0.031 0.017 -0.048 0.000 3.368 0.034
H21 #18 O3 #14 3.144 -0.033 0.062 -0.095 0.000 3.280 0.036
H21 #18 H13 #17 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H51 #19 S1 #1 3.466 -0.048 0.102 -0.150 15.438 3.643 0.054
H51 #19 C2 #4 2.824 0.229 0.500 -0.271 7.906 3.599 0.028
H51 #19 C3 #5 2.802 0.290 0.585 -0.295 5.537 3.633 0.027
H51 #19 C7 #9 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025
H51 #19 C8 #10 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H51 #19 C9 #11 3.420 -0.007 0.090 -0.097 -1.615 3.793 0.025
H51 #19 O1 #12 2.866 0.052 0.248 -0.197 -11.102 3.368 0.034
H51 #19 H21 #18 2.259 0.279 0.533 -0.254 0.000 2.970 0.022
H61 #20 C4 #6 3.407 -0.005 0.094 -0.099 0.931 3.793 0.025
H61 #20 C8 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H61 #20 C9 #11 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H61 #20 H51 #19 2.448 0.073 0.224 -0.151 2.243 2.970 0.022
H71 #21 C4 #6 3.886 -0.024 0.018 -0.042 1.091 3.793 0.025
H71 #21 C5 #7 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H71 #21 C9 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H71 #21 H61 #20 2.478 0.055 0.195 -0.140 2.217 2.970 0.022
H81 #22 C4 #6 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025
H81 #22 C5 #7 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H81 #22 C6 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H81 #22 H71 #21 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H91 #23 C3 #5 2.677 0.537 0.933 -0.396 5.793 3.633 0.027
H91 #23 C5 #7 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025
H91 #23 C6 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H91 #23 C7 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H91 #23 O3 #14 2.533 0.377 0.763 -0.386 -10.993 3.280 0.036
H91 #23 H81 #22 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
POTASSIUM N-FORMYL-DITHIOCARBAMATE 981051408
New Structure Name/Conformational Index: CORWUB10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S13 #1 S2CM S23 #2 S2CM C13 #3 CS2M N13 #4 NC=O
C23 #5 C=ON O13 #6 O=CN H13 #7 HNCO H23 #8 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S13 #1 72 S23 #2 72 C13 #3 41 N13 #4 10
C23 #5 3 O13 #6 7 H13 #7 28 H23 #8 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S13 #1 -0.500 S23 #2 -0.500 C13 #3 0.000 N13 #4 0.000
C23 #5 0.000 O13 #6 0.000 H13 #7 0.000 H23 #8 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S13 #1 -0.750 S23 #2 -0.750 C13 #3 0.796 N13 #4 -0.726
C23 #5 0.570 O13 #6 -0.570 H13 #7 0.370 H23 #8 0.060
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -84.01803
Bond Stretching 0.32598
Angle Bending 8.24563
Out-of-Plane Bending 0.00000
Stretch-Bend -0.68716
Bond Torsion
Rotatable Bonds 0.98100
Ring Bonds 0.00000
Total Torsion 0.98100
Nonbonded
vdW Repulsion 12.71040
vdW Attraction -5.33819
Net vdW 7.37221
Electrostatic -100.25568
RMS gradient = 1.72E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S13 #1 C13 #3 72 41 0 1.691 1.678 0.013 0.057 4.519
S23 #2 C13 #3 72 41 0 1.699 1.678 0.021 0.144 4.519
C13 #3 N13 #4 41 10 0 1.328 1.325 0.003 0.004 7.466
N13 #4 C23 #5 10 3 0 1.359 1.369 -0.010 0.045 5.829
N13 #4 H13 #7 10 28 0 1.008 1.015 -0.007 0.022 6.663
C23 #5 O13 #6 3 7 0 1.230 1.222 0.008 0.052 12.950
C23 #5 H23 #8 3 5 0 1.098 1.101 -0.003 0.002 4.650
TOTAL BOND STRAIN ENERGY = 0.3260
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S13 C13 #3 S23 72 41 72 0 123.386 130.128 -6.742 0.952 0.912
S13 C13 #3 N13 72 41 10 0 124.925 121.240 3.685 0.301 1.039
S23 C13 #3 N13 72 41 10 0 111.689 121.240 -9.551 2.216 1.039
C13 N13 #4 C23 41 10 3 0 126.067 115.913 10.154 2.306 1.098
C13 N13 #4 H13 41 10 28 0 119.504 128.067 -8.563 0.954 0.560
C23 N13 #4 H13 3 10 28 0 114.429 120.277 -5.848 0.449 0.575
N13 C23 #5 O13 10 3 7 0 122.227 127.152 -4.925 0.499 0.907
N13 C23 #5 H23 10 3 5 0 116.835 111.761 5.074 0.476 0.874
O13 C23 #5 H23 7 3 5 0 120.939 123.439 -2.500 0.093 0.670
TOTAL ANGLE STRAIN ENERGY = 8.2456
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S13 C13 #3 S23 72 41 72 0 123.386 -6.742 0.013 -0.113 0.500
S23 C13 #3 S13 72 41 72 0 123.386 -6.742 0.021 -0.182 0.500
S13 C13 #3 N13 72 41 10 0 124.925 3.685 0.013 0.062 0.500
N13 C13 #3 S13 10 41 72 0 124.925 3.685 0.003 0.007 0.300
S23 C13 #3 N13 72 41 10 0 111.689 -9.551 0.021 -0.258 0.500
N13 C13 #3 S23 10 41 72 0 111.689 -9.551 0.003 -0.019 0.300
C13 N13 #4 C23 41 10 3 0 126.067 10.154 0.003 0.021 0.300
C23 N13 #4 C13 3 10 41 0 126.067 10.154 -0.010 -0.078 0.300
C13 N13 #4 H13 41 10 28 0 119.504 -8.563 0.003 -0.017 0.300
H13 N13 #4 C13 28 10 41 0 119.504 -8.563 -0.007 0.015 0.100
C23 N13 #4 H13 3 10 28 0 114.429 -5.848 -0.010 0.021 0.137
H13 N13 #4 C23 28 10 3 0 114.429 -5.848 -0.007 0.007 0.066
N13 C23 #5 O13 10 3 7 0 122.227 -4.925 -0.010 0.045 0.353
O13 C23 #5 N13 7 3 10 0 122.227 -4.925 0.008 -0.072 0.771
N13 C23 #5 H23 10 3 5 0 116.835 5.074 -0.010 -0.081 0.619
H23 C23 #5 N13 5 3 10 0 116.835 5.074 -0.003 -0.005 0.169
O13 C23 #5 H23 7 3 5 0 120.939 -2.500 0.008 -0.038 0.805
H23 C23 #5 O13 5 3 7 0 120.939 -2.500 -0.003 0.001 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6872
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S13 C13 S23 N13 #4 72 41 72 10 0.000 0.000 0.180
S13 C13 N13 S23 #2 72 41 10 72 0.000 0.000 0.180
S23 C13 N13 S13 #1 72 41 10 72 0.000 0.000 0.180
C13 N13 C23 H13 #7 41 10 3 28 0.000 0.000 -0.030
C13 N13 H13 C23 #5 41 10 28 3 0.000 0.000 -0.030
C23 N13 H13 C13 #3 3 10 28 41 0.000 0.000 -0.030
N13 C23 O13 H23 #8 10 3 7 5 0.000 0.000 0.102
N13 C23 H23 O13 #6 10 3 5 7 0.000 0.000 0.102
O13 C23 H23 N13 #4 7 3 5 10 0.000 0.000 0.102
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S13 C13 #3 N13 #4 C23 72 41 10 3 0 0.004 0.000 0.000 6.000 0.000
S13 C13 #3 N13 #4 H13 72 41 10 28 0 179.998 0.000 0.000 6.000 0.000
S23 C13 #3 N13 #4 C23 72 41 10 3 0 -180.000 0.000 0.000 6.000 0.000
S23 C13 #3 N13 #4 H13 72 41 10 28 0 -0.006 0.000 0.000 6.000 0.000
C13 N13 #4 C23 #5 O13 41 10 3 7 0 179.995 0.000 0.000 6.000 0.000
C13 N13 #4 C23 #5 H23 41 10 3 5 0 -0.007 0.000 0.000 6.000 0.000
O13 C23 #5 N13 #4 H13 7 3 10 28 0 0.001 0.981 1.435 4.975 -0.454
H13 N13 #4 C23 #5 H23 28 10 3 5 0 179.999 0.000 -0.388 5.972 0.459
TOTAL TORSION STRAIN ENERGY = 0.9810
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-91.902 7.372 12.710 -5.338 -100.256 0.981
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C23 #5 S13 #1 3.109 3.857 6.120 -2.263 -33.700 4.407 0.119
C23 #5 S23 #2 3.842 0.066 0.647 -0.581 -27.354 4.407 0.119
O13 #6 S13 #1 4.339 -0.096 0.081 -0.177 32.348 4.281 0.097
O13 #6 S23 #2 4.753 -0.072 0.025 -0.097 29.554 4.281 0.097
O13 #6 C13 #3 3.505 -0.046 0.168 -0.213 -31.787 3.776 0.066
H13 #7 S23 #2 2.551 0.015 0.149 -0.134 -26.574 2.924 0.028
H13 #7 O13 #6 2.434 -0.019 0.020 -0.039 -21.142 2.443 0.019
H23 #8 S13 #1 2.686 3.094 4.387 -1.293 -5.463 4.182 0.037
H23 #8 S23 #2 4.295 -0.036 0.027 -0.063 -3.439 4.182 0.037
H23 #8 C13 #3 2.638 0.641 1.076 -0.435 4.425 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-METHYL-2(3H)-BENZOTHIAZOLONE 981051408
New Structure Name/Conformational Index: COSFAR
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S O1 #2 O=CN N1 #3 NC=O C1 #4 CB
C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 C=ON C8 #11 CR H1 #12 HC
H2 #13 HC H3 #14 HC H4 #15 HC H11 #16 HC
H22 #17 HC H33 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 O1 #2 7 N1 #3 10 C1 #4 37
C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 3 C8 #11 1 H1 #12 5
H2 #13 5 H3 #14 5 H4 #15 5 H11 #16 5
H22 #17 5 H33 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H11 #16 0.000
H22 #17 0.000 H33 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.242 O1 #2 -0.570 N1 #3 -0.477 C1 #4 -0.150
C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.117
C6 #9 0.102 C7 #10 0.771 C8 #11 0.300 H1 #12 0.150
H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H11 #16 0.000
H22 #17 0.000 H33 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 0.08160
Bond Stretching 1.44963
Angle Bending 8.17192
Out-of-Plane Bending 0.00000
Stretch-Bend -0.35535
Bond Torsion
Rotatable Bonds -1.03876
Ring Bonds -0.46600
Total Torsion -1.50476
Nonbonded
vdW Repulsion 32.38231
vdW Attraction -16.21802
Net vdW 16.16429
Electrostatic -23.84413
RMS gradient = 2.87E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C6 #9 15 37 0 1.769 1.765 0.004 0.004 3.565
S1 #1 C7 #10 15 3 0 1.774 1.748 0.026 0.168 3.536
O1 #2 C7 #10 7 3 0 1.221 1.222 -0.001 0.001 12.950
N1 #3 C5 #8 10 37 0 1.409 1.395 0.014 0.076 5.482
N1 #3 C7 #10 10 3 0 1.387 1.369 0.018 0.138 5.829
N1 #3 C8 #11 10 1 0 1.442 1.436 0.006 0.010 4.664
C1 #4 C2 #5 37 37 0 1.396 1.374 0.022 0.188 5.573
C1 #4 C6 #9 37 37 0 1.386 1.374 0.012 0.054 5.573
C1 #4 H1 #12 37 5 0 1.086 1.084 0.002 0.001 5.306
C2 #5 C3 #6 37 37 0 1.403 1.374 0.029 0.309 5.573
C2 #5 H2 #13 37 5 0 1.088 1.084 0.004 0.006 5.306
C3 #6 C4 #7 37 37 0 1.399 1.374 0.025 0.231 5.573
C3 #6 H3 #14 37 5 0 1.088 1.084 0.004 0.006 5.306
C4 #7 C5 #8 37 37 0 1.389 1.374 0.015 0.083 5.573
C4 #7 H4 #15 37 5 0 1.084 1.084 0.000 0.000 5.306
C5 #8 C6 #9 37 37 0 1.395 1.374 0.021 0.174 5.573
C8 #11 H11 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #11 H22 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #11 H33 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.4496
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C6 S1 #1 C7 37 15 3 0 91.505 98.541 -7.036 1.489 1.308
C5 N1 #3 C7 37 10 3 0 115.105 118.596 -3.491 0.280 1.023
C5 N1 #3 C8 37 10 1 0 122.697 116.332 6.365 0.881 1.038
C7 N1 #3 C8 3 10 1 0 122.197 119.600 2.597 0.119 0.821
C2 C1 #4 C6 37 37 37 0 118.387 119.977 -1.590 0.037 0.669
C2 C1 #4 H1 37 37 5 0 120.617 120.571 0.046 0.000 0.563
C6 C1 #4 H1 37 37 5 0 120.996 120.571 0.425 0.002 0.563
C1 C2 #5 C3 37 37 37 0 120.450 119.977 0.473 0.003 0.669
C1 C2 #5 H2 37 37 5 0 119.801 120.571 -0.770 0.007 0.563
C3 C2 #5 H2 37 37 5 0 119.749 120.571 -0.822 0.008 0.563
C2 C3 #6 C4 37 37 37 0 120.656 119.977 0.679 0.007 0.669
C2 C3 #6 H3 37 37 5 0 119.578 120.571 -0.993 0.012 0.563
C4 C3 #6 H3 37 37 5 0 119.765 120.571 -0.806 0.008 0.563
C3 C4 #7 C5 37 37 37 0 118.551 119.977 -1.426 0.030 0.669
C3 C4 #7 H4 37 37 5 0 119.617 120.571 -0.954 0.011 0.563
C5 C4 #7 H4 37 37 5 0 121.832 120.571 1.261 0.019 0.563
N1 C5 #8 C4 10 37 37 0 126.701 117.918 8.783 1.627 1.025
N1 C5 #8 C6 10 37 37 0 112.778 117.918 -5.140 0.615 1.025
C4 C5 #8 C6 37 37 37 0 120.521 119.977 0.544 0.004 0.669
S1 C6 #9 C1 15 37 37 0 127.686 121.037 6.649 0.698 0.755
S1 C6 #9 C5 15 37 37 0 110.879 121.037 -10.158 1.829 0.755
C1 C6 #9 C5 37 37 37 0 121.435 119.977 1.458 0.031 0.669
S1 C7 #10 O1 15 3 7 0 122.810 123.313 -0.503 0.006 1.101
S1 C7 #10 N1 15 3 10 0 109.733 112.206 -2.473 0.159 1.167
O1 C7 #10 N1 7 3 10 0 127.457 127.152 0.305 0.002 0.907
N1 C8 #11 H11 10 1 5 0 109.379 107.646 1.733 0.048 0.740
N1 C8 #11 H22 10 1 5 0 109.374 107.646 1.728 0.048 0.740
N1 C8 #11 H33 10 1 5 0 110.952 107.646 3.306 0.173 0.740
H11 C8 #11 H22 5 1 5 0 109.954 108.836 1.118 0.014 0.516
H11 C8 #11 H33 5 1 5 0 108.584 108.836 -0.252 0.001 0.516
H22 C8 #11 H33 5 1 5 0 108.583 108.836 -0.253 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 8.1719
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C6 S1 #1 C7 37 15 3 0 91.505 -7.036 0.004 -0.020 0.300
C7 S1 #1 C6 3 15 37 0 91.505 -7.036 0.026 -0.140 0.300
C5 N1 #3 C7 37 10 3 0 115.105 -3.491 0.014 -0.037 0.300
C7 N1 #3 C5 3 10 37 0 115.105 -3.491 0.018 -0.049 0.300
C5 N1 #3 C8 37 10 1 0 122.697 6.365 0.014 0.067 0.300
C8 N1 #3 C5 1 10 37 0 122.697 6.365 0.006 0.026 0.300
C7 N1 #3 C8 3 10 1 0 122.197 2.597 0.018 0.041 0.340
C8 N1 #3 C7 1 10 3 0 122.197 2.597 0.006 -0.001 -0.021
C2 C1 #4 C6 37 37 37 0 118.387 -1.590 0.022 0.036 -0.411
C6 C1 #4 C2 37 37 37 0 118.387 -1.590 0.012 0.019 -0.411
C2 C1 #4 H1 37 37 5 0 120.617 0.046 0.022 0.001 0.250
H1 C1 #4 C2 5 37 37 0 120.617 0.046 0.002 0.000 0.279
C6 C1 #4 H1 37 37 5 0 120.996 0.425 0.012 0.003 0.250
H1 C1 #4 C6 5 37 37 0 120.996 0.425 0.002 0.000 0.279
C1 C2 #5 C3 37 37 37 0 120.450 0.473 0.022 -0.011 -0.411
C3 C2 #5 C1 37 37 37 0 120.450 0.473 0.029 -0.014 -0.411
C1 C2 #5 H2 37 37 5 0 119.801 -0.770 0.022 -0.011 0.250
H2 C2 #5 C1 5 37 37 0 119.801 -0.770 0.004 -0.002 0.279
C3 C2 #5 H2 37 37 5 0 119.749 -0.822 0.029 -0.015 0.250
H2 C2 #5 C3 5 37 37 0 119.749 -0.822 0.004 -0.002 0.279
C2 C3 #6 C4 37 37 37 0 120.656 0.679 0.029 -0.020 -0.411
C4 C3 #6 C2 37 37 37 0 120.656 0.679 0.025 -0.017 -0.411
C2 C3 #6 H3 37 37 5 0 119.578 -0.993 0.029 -0.018 0.250
H3 C3 #6 C2 5 37 37 0 119.578 -0.993 0.004 -0.003 0.279
C4 C3 #6 H3 37 37 5 0 119.765 -0.806 0.025 -0.012 0.250
H3 C3 #6 C4 5 37 37 0 119.765 -0.806 0.004 -0.002 0.279
C3 C4 #7 C5 37 37 37 0 118.551 -1.426 0.025 0.036 -0.411
C5 C4 #7 C3 37 37 37 0 118.551 -1.426 0.015 0.021 -0.411
C3 C4 #7 H4 37 37 5 0 119.617 -0.954 0.025 -0.015 0.250
H4 C4 #7 C3 5 37 37 0 119.617 -0.954 0.000 0.000 0.279
C5 C4 #7 H4 37 37 5 0 121.832 1.261 0.015 0.012 0.250
H4 C4 #7 C5 5 37 37 0 121.832 1.261 0.000 0.000 0.279
N1 C5 #8 C4 10 37 37 0 126.701 8.783 0.014 0.093 0.300
C4 C5 #8 N1 37 37 10 0 126.701 8.783 0.015 0.097 0.300
N1 C5 #8 C6 10 37 37 0 112.778 -5.140 0.014 -0.054 0.300
C6 C5 #8 N1 37 37 10 0 112.778 -5.140 0.021 -0.082 0.300
C4 C5 #8 C6 37 37 37 0 120.521 0.544 0.015 -0.008 -0.411
C6 C5 #8 C4 37 37 37 0 120.521 0.544 0.021 -0.012 -0.411
S1 C6 #9 C1 15 37 37 0 127.686 6.649 0.004 0.041 0.650
C1 C6 #9 S1 37 37 15 0 127.686 6.649 0.012 0.051 0.259
S1 C6 #9 C5 15 37 37 0 110.879 -10.158 0.004 -0.063 0.650
C5 C6 #9 S1 37 37 15 0 110.879 -10.158 0.021 -0.141 0.259
C1 C6 #9 C5 37 37 37 0 121.435 1.458 0.012 -0.018 -0.411
C5 C6 #9 C1 37 37 37 0 121.435 1.458 0.021 -0.032 -0.411
S1 C7 #10 O1 15 3 7 0 122.810 -0.503 0.026 -0.017 0.500
O1 C7 #10 S1 7 3 15 0 122.810 -0.503 -0.001 0.000 0.300
S1 C7 #10 N1 15 3 10 0 109.733 -2.473 0.026 -0.082 0.500
N1 C7 #10 S1 10 3 15 0 109.733 -2.473 0.018 -0.034 0.300
O1 C7 #10 N1 7 3 10 0 127.457 0.305 -0.001 -0.001 0.771
N1 C7 #10 O1 10 3 7 0 127.457 0.305 0.018 0.005 0.353
N1 C8 #11 H11 10 1 5 0 109.379 1.733 0.006 0.006 0.261
H11 C8 #11 N1 5 1 10 0 109.379 1.733 0.001 0.000 0.043
N1 C8 #11 H22 10 1 5 0 109.374 1.728 0.006 0.006 0.261
H22 C8 #11 N1 5 1 10 0 109.374 1.728 0.001 0.000 0.043
N1 C8 #11 H33 10 1 5 0 110.952 3.306 0.006 0.012 0.261
H33 C8 #11 N1 5 1 10 0 110.952 3.306 0.001 0.000 0.043
H11 C8 #11 H22 5 1 5 0 109.954 1.118 0.001 0.000 0.115
H22 C8 #11 H11 5 1 5 0 109.954 1.118 0.001 0.000 0.115
H11 C8 #11 H33 5 1 5 0 108.584 -0.252 0.001 0.000 0.115
H33 C8 #11 H11 5 1 5 0 108.584 -0.252 0.001 0.000 0.115
H22 C8 #11 H33 5 1 5 0 108.583 -0.253 0.001 0.000 0.115
H33 C8 #11 H22 5 1 5 0 108.583 -0.253 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3554
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C5 N1 C7 C8 #11 37 10 3 1 0.000 0.000 -0.020
C5 N1 C8 C7 #10 37 10 1 3 0.000 0.000 -0.020
C7 N1 C8 C5 #8 3 10 1 37 0.000 0.000 -0.020
C2 C1 C6 H1 #12 37 37 37 5 0.000 0.000 0.015
C2 C1 H1 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C1 H1 C2 #5 37 37 5 37 0.000 0.000 0.015
C1 C2 C3 H2 #13 37 37 37 5 0.000 0.000 0.015
C1 C2 H2 C3 #6 37 37 5 37 0.000 0.000 0.015
C3 C2 H2 C1 #4 37 37 5 37 0.000 0.000 0.015
C2 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #5 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
N1 C5 C4 C6 #9 10 37 37 37 0.000 0.000 0.035
N1 C5 C6 C4 #7 10 37 37 37 0.000 0.000 0.035
C4 C5 C6 N1 #3 37 37 37 10 0.000 0.000 0.035
S1 C6 C1 C5 #8 15 37 37 37 0.000 0.000 0.025
S1 C6 C5 C1 #4 15 37 37 37 0.000 0.000 0.025
C1 C6 C5 S1 #1 37 37 37 15 0.000 0.000 0.025
S1 C7 O1 N1 #3 15 3 7 10 0.000 0.000 0.130
S1 C7 N1 O1 #2 15 3 10 7 0.000 0.000 0.130
O1 C7 N1 S1 #1 7 3 10 15 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C6 #9 C1 #4 C2 15 37 37 37 0 180.000 0.000 0.000 7.000 0.000
S1 C6 #9 C1 #4 H1 15 37 37 5 0 0.005 0.000 0.000 7.000 0.000
S1 C6 #9 C5 #8 N1 15 37 37 10 0 0.002 0.000 0.000 7.000 0.000
S1 C6 #9 C5 #8 C4 15 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
S1 C7 #10 N1 #3 C5 15 3 10 37 0 0.002 0.000 0.000 6.000 0.000
S1 C7 #10 N1 #3 C8 15 3 10 1 0 180.000 0.000 0.000 6.000 0.000
O1 C7 #10 S1 #1 C6 7 3 15 37 0 -180.000 0.000 0.000 1.423 0.000
O1 C7 #10 N1 #3 C5 7 3 10 37 0 -179.999 0.000 0.000 6.000 0.000
O1 C7 #10 N1 #3 C8 7 3 10 1 0 -0.001 -0.466 -0.319 6.294 -0.147
N1 C5 #8 C4 #7 C3 10 37 37 37 0 179.997 0.000 0.000 7.000 0.000
N1 C5 #8 C4 #7 H4 10 37 37 5 0 0.004 0.000 0.000 7.000 0.000
N1 C5 #8 C6 #9 C1 10 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
N1 C7 #10 S1 #1 C6 10 3 15 37 0 -0.001 0.000 0.000 1.423 0.000
C1 C2 #5 C3 #6 C4 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C1 C2 #5 C3 #6 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C1 C6 #9 S1 #1 C7 37 37 15 3 0 179.998 0.000 0.000 1.300 0.000
C1 C6 #9 C5 #8 C4 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C2 C1 #4 C6 #9 C5 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C2 C3 #6 C4 #7 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C2 C3 #6 C4 #7 H4 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000
C3 C2 #5 C1 #4 C6 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C3 C2 #5 C1 #4 H1 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C4 C3 #6 C2 #5 H2 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C4 C5 #8 N1 #3 C7 37 37 10 3 0 179.998 0.000 0.000 6.000 0.000
C4 C5 #8 N1 #3 C8 37 37 10 1 0 0.001 0.000 0.000 6.000 0.000
C5 N1 #3 C8 #11 H11 37 10 1 5 0 -60.239 0.000 0.000 0.000 0.300
C5 N1 #3 C8 #11 H22 37 10 1 5 0 60.237 0.000 0.000 0.000 0.300
C5 N1 #3 C8 #11 H33 37 10 1 5 0 179.997 0.000 0.000 0.000 0.300
C5 C4 #7 C3 #6 H3 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C5 C6 #9 S1 #1 C7 37 37 15 3 0 -0.001 0.000 0.000 1.300 0.000
C5 C6 #9 C1 #4 H1 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000
C6 C1 #4 C2 #5 H2 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C6 C5 #8 N1 #3 C7 37 37 10 3 0 -0.003 0.000 0.000 6.000 0.000
C6 C5 #8 N1 #3 C8 37 37 10 1 0 180.000 0.000 0.000 6.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C7 N1 #3 C8 #11 H11 3 10 1 5 0 119.764 0.520 -2.099 1.363 0.021
C7 N1 #3 C8 #11 H22 3 10 1 5 0 -119.761 0.520 -2.099 1.363 0.021
C7 N1 #3 C8 #11 H33 3 10 1 5 0 -0.001 -2.078 -2.099 1.363 0.021
H1 C1 #4 C2 #5 H2 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H2 C2 #5 C3 #6 H3 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000
H3 C3 #6 C4 #7 H4 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.5048
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-8.719 16.164 32.382 -16.218 -23.844 -1.039
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #4 N1 #3 3.640 -0.014 0.260 -0.274 4.830 4.055 0.068
C2 #5 S1 #1 4.088 -0.121 0.243 -0.364 2.189 4.286 0.134
C2 #5 N1 #3 4.178 -0.065 0.046 -0.112 5.621 4.055 0.068
C3 #6 S1 #1 4.521 -0.121 0.067 -0.188 2.643 4.286 0.134
C3 #6 N1 #3 3.737 -0.042 0.189 -0.231 4.706 4.055 0.068
C4 #7 S1 #1 3.946 -0.082 0.376 -0.458 2.267 4.286 0.134
C4 #7 C1 #4 2.823 3.586 5.323 -1.737 1.950 4.193 0.068
C5 #8 O1 #2 3.533 -0.018 0.220 -0.238 -4.635 3.916 0.061
C5 #8 C2 #5 2.777 4.205 6.131 -1.926 -1.546 4.193 0.068
C6 #9 O1 #2 3.738 -0.055 0.110 -0.165 -3.804 3.916 0.061
C6 #9 C3 #6 2.766 4.377 6.356 -1.978 -1.347 4.193 0.068
C7 #10 C1 #4 3.915 -0.061 0.118 -0.179 -7.264 4.095 0.067
C7 #10 C4 #7 3.689 -0.018 0.246 -0.264 -7.703 4.095 0.067
C8 #11 S1 #1 3.993 -0.117 0.229 -0.346 -4.483 4.180 0.128
C8 #11 O1 #2 2.909 0.639 1.326 -0.687 -14.397 3.747 0.067
C8 #11 C3 #6 4.412 -0.055 0.024 -0.079 -3.350 4.075 0.067
C8 #11 C4 #7 3.019 1.212 2.138 -0.926 -3.653 4.075 0.067
C8 #11 C6 #9 3.700 -0.027 0.222 -0.250 2.023 4.075 0.067
H1 #12 S1 #1 3.062 0.403 0.851 -0.448 -2.911 3.929 0.044
H1 #12 C3 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H1 #12 C4 #7 3.909 -0.024 0.017 -0.040 -1.887 3.793 0.025
H1 #12 C5 #8 3.412 -0.006 0.092 -0.098 1.263 3.793 0.025
H2 #13 C4 #7 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H2 #13 C5 #8 3.865 -0.024 0.019 -0.043 1.488 3.793 0.025
H2 #13 C6 #9 3.379 -0.001 0.103 -0.104 1.106 3.793 0.025
H2 #13 H1 #12 2.490 0.049 0.185 -0.136 2.206 2.970 0.022
H3 #14 C1 #4 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025
H3 #14 C5 #8 3.385 -0.002 0.101 -0.103 1.273 3.793 0.025
H3 #14 C6 #9 3.854 -0.024 0.020 -0.044 1.295 3.793 0.025
H3 #14 H2 #13 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H4 #15 N1 #3 2.810 0.224 0.501 -0.277 -6.231 3.563 0.030
H4 #15 C1 #4 3.908 -0.024 0.017 -0.040 -1.888 3.793 0.025
H4 #15 C2 #5 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H4 #15 C6 #9 3.411 -0.006 0.092 -0.098 1.096 3.793 0.025
H4 #15 C8 #11 2.774 0.300 0.603 -0.303 5.293 3.599 0.028
H4 #15 H3 #14 2.475 0.057 0.198 -0.141 2.220 2.970 0.022
H11 #16 C4 #7 3.002 0.175 0.399 -0.224 0.000 3.793 0.025
H11 #16 C5 #8 2.800 0.469 0.820 -0.350 0.000 3.793 0.025
H11 #16 C6 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025
H11 #16 C7 #10 3.181 0.012 0.142 -0.130 0.000 3.633 0.027
H11 #16 H4 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H22 #17 C4 #7 3.002 0.175 0.399 -0.224 0.000 3.793 0.025
H22 #17 C5 #8 2.800 0.469 0.820 -0.350 0.000 3.793 0.025
H22 #17 C6 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025
H22 #17 C7 #10 3.181 0.012 0.142 -0.130 0.000 3.633 0.027
H22 #17 H4 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H33 #18 S1 #1 4.311 -0.035 0.013 -0.048 0.000 3.929 0.044
H33 #18 O1 #2 2.509 0.431 0.842 -0.411 0.000 3.280 0.036
H33 #18 C5 #8 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025
H33 #18 C7 #10 2.576 0.841 1.347 -0.505 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DISODIUM ETHYLENE-BIS(DITHIOCARBAMATE) HEXAHYDRATE 981051408
New Structure Name/Conformational Index: COSSEI
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M N1 #4 NC=S
C2 #5 CR H1 #6 HNCS H21 #7 HC H22 #8 HC
C2A #9 CR N1A #10 NC=S H21A #11 HC H22A #12 HC
C1A #13 CS2M H1A #14 HNCS S1A #15 S2CM S2A #16 S2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 S2 #2 72 C1 #3 41 N1 #4 10
C2 #5 1 H1 #6 28 H21 #7 5 H22 #8 5
C2A #9 1 N1A #10 10 H21A #11 5 H22A #12 5
C1A #13 41 H1A #14 28 S1A #15 72 S2A #16 72
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 N1 #4 0.000
C2 #5 0.000 H1 #6 0.000 H21 #7 0.000 H22 #8 0.000
C2A #9 0.000 N1A #10 0.000 H21A #11 0.000 H22A #12 0.000
C1A #13 0.000 H1A #14 0.000 S1A #15 -0.500 S2A #16 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.796 N1 #4 -0.966
C2 #5 0.300 H1 #6 0.370 H21 #7 0.000 H22 #8 0.000
C2A #9 0.300 N1A #10 -0.966 H21A #11 0.000 H22A #12 0.000
C1A #13 0.796 H1A #14 0.370 S1A #15 -0.750 S2A #16 -0.750
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -73.95315
Bond Stretching 1.00994
Angle Bending 14.74415
Out-of-Plane Bending -0.35885
Stretch-Bend -0.56472
Bond Torsion
Rotatable Bonds -0.35403
Ring Bonds 0.00000
Total Torsion -0.35403
Nonbonded
vdW Repulsion 26.21990
vdW Attraction -15.15271
Net vdW 11.06718
Electrostatic -99.49682
RMS gradient = 3.37E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 72 41 0 1.688 1.678 0.010 0.034 4.519
S2 #2 C1 #3 72 41 0 1.700 1.678 0.022 0.146 4.519
C1 #3 N1 #4 41 10 0 1.332 1.325 0.007 0.025 7.466
N1 #4 C2 #5 10 1 0 1.457 1.436 0.021 0.140 4.664
N1 #4 H1 #6 10 28 0 1.010 1.015 -0.005 0.011 6.663
C2 #5 H21 #7 1 5 0 1.096 1.093 0.003 0.002 4.766
C2 #5 H22 #8 1 5 0 1.096 1.093 0.003 0.002 4.766
C2 #5 C2A #9 1 1 0 1.540 1.508 0.032 0.290 4.258
C2A #9 N1A #10 1 10 0 1.457 1.436 0.021 0.140 4.664
C2A #9 H21A #11 1 5 0 1.096 1.093 0.003 0.002 4.766
C2A #9 H22A #12 1 5 0 1.096 1.093 0.003 0.002 4.766
N1A #10 C1A #13 10 41 0 1.332 1.325 0.007 0.025 7.466
N1A #10 H1A #14 10 28 0 1.010 1.015 -0.005 0.011 6.663
C1A #13 S1A #15 41 72 0 1.688 1.678 0.010 0.034 4.519
C1A #13 S2A #16 41 72 0 1.700 1.678 0.022 0.146 4.519
TOTAL BOND STRAIN ENERGY = 1.0099
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 123.814 130.128 -6.314 0.832 0.912
S1 C1 #3 N1 72 41 10 0 124.401 121.240 3.161 0.223 1.039
S2 C1 #3 N1 72 41 10 0 111.773 121.240 -9.467 2.176 1.039
C1 N1 #4 C2 41 10 1 0 126.468 118.033 8.435 1.513 1.031
C1 N1 #4 H1 41 10 28 0 117.330 128.067 -10.737 1.521 0.560
C2 N1 #4 H1 1 10 28 0 114.715 120.066 -5.351 0.359 0.552
N1 C2 #5 H21 10 1 5 0 105.418 107.646 -2.228 0.082 0.740
N1 C2 #5 H22 10 1 5 0 110.239 107.646 2.593 0.107 0.740
N1 C2 #5 C2A 10 1 1 0 114.140 109.960 4.180 0.390 1.050
H21 C2 #5 H22 5 1 5 0 105.580 108.836 -3.256 0.123 0.516
H21 C2 #5 C2A 5 1 1 0 109.194 110.549 -1.355 0.026 0.636
H22 C2 #5 C2A 5 1 1 0 111.719 110.549 1.170 0.019 0.636
C2 C2A #9 N1A 1 1 10 0 114.140 109.960 4.180 0.390 1.050
C2 C2A #9 H21A 1 1 5 0 109.194 110.549 -1.355 0.026 0.636
C2 C2A #9 H22A 1 1 5 0 111.719 110.549 1.170 0.019 0.636
N1A C2A #9 H21A 10 1 5 0 105.418 107.646 -2.228 0.082 0.740
N1A C2A #9 H22A 10 1 5 0 110.239 107.646 2.593 0.107 0.740
H21A C2A #9 H22A 5 1 5 0 105.580 108.836 -3.256 0.123 0.516
C2A N1A #10 C1A 1 10 41 0 126.468 118.033 8.435 1.513 1.031
C2A N1A #10 H1A 1 10 28 0 114.715 120.066 -5.351 0.359 0.552
C1A N1A #10 H1A 41 10 28 0 117.330 128.067 -10.737 1.521 0.560
N1A C1A #13 S1A 10 41 72 0 124.401 121.240 3.161 0.223 1.039
N1A C1A #13 S2A 10 41 72 0 111.773 121.240 -9.467 2.176 1.039
S1A C1A #13 S2A 72 41 72 0 123.814 130.128 -6.314 0.832 0.912
TOTAL ANGLE STRAIN ENERGY = 14.7442
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 123.814 -6.314 0.010 -0.082 0.500
S2 C1 #3 S1 72 41 72 0 123.814 -6.314 0.022 -0.172 0.500
S1 C1 #3 N1 72 41 10 0 124.401 3.161 0.010 0.041 0.500
N1 C1 #3 S1 10 41 72 0 124.401 3.161 0.007 0.016 0.300
S2 C1 #3 N1 72 41 10 0 111.773 -9.467 0.022 -0.257 0.500
N1 C1 #3 S2 10 41 72 0 111.773 -9.467 0.007 -0.049 0.300
C1 N1 #4 C2 41 10 1 0 126.468 8.435 0.007 0.043 0.300
C2 N1 #4 C1 1 10 41 0 126.468 8.435 0.021 0.133 0.300
C1 N1 #4 H1 41 10 28 0 117.330 -10.737 0.007 -0.055 0.300
H1 N1 #4 C1 28 10 41 0 117.330 -10.737 -0.005 0.013 0.100
C2 N1 #4 H1 1 10 28 0 114.715 -5.351 0.021 -0.043 0.155
H1 N1 #4 C2 28 10 1 0 114.715 -5.351 -0.005 -0.003 -0.051
N1 C2 #5 H21 10 1 5 0 105.418 -2.228 0.021 -0.030 0.261
H21 C2 #5 N1 5 1 10 0 105.418 -2.228 0.003 -0.001 0.043
N1 C2 #5 H22 10 1 5 0 110.239 2.593 0.021 0.035 0.261
H22 C2 #5 N1 5 1 10 0 110.239 2.593 0.003 0.001 0.043
N1 C2 #5 C2A 10 1 1 0 114.140 4.180 0.021 0.074 0.338
C2A C2 #5 N1 1 1 10 0 114.140 4.180 0.032 0.062 0.187
H21 C2 #5 H22 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115
H22 C2 #5 H21 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115
H21 C2 #5 C2A 5 1 1 0 109.194 -1.355 0.003 -0.001 0.070
C2A C2 #5 H21 1 1 5 0 109.194 -1.355 0.032 -0.025 0.227
H22 C2 #5 C2A 5 1 1 0 111.719 1.170 0.003 0.001 0.070
C2A C2 #5 H22 1 1 5 0 111.719 1.170 0.032 0.021 0.227
C2 C2A #9 N1A 1 1 10 0 114.140 4.180 0.032 0.062 0.187
N1A C2A #9 C2 10 1 1 0 114.140 4.180 0.021 0.074 0.338
C2 C2A #9 H21A 1 1 5 0 109.194 -1.355 0.032 -0.025 0.227
H21A C2A #9 C2 5 1 1 0 109.194 -1.355 0.003 -0.001 0.070
C2 C2A #9 H22A 1 1 5 0 111.719 1.170 0.032 0.021 0.227
H22A C2A #9 C2 5 1 1 0 111.719 1.170 0.003 0.001 0.070
N1A C2A #9 H21A 10 1 5 0 105.418 -2.228 0.021 -0.030 0.261
H21A C2A #9 N1A 5 1 10 0 105.418 -2.228 0.003 -0.001 0.043
N1A C2A #9 H22A 10 1 5 0 110.239 2.593 0.021 0.035 0.261
H22A C2A #9 N1A 5 1 10 0 110.239 2.593 0.003 0.001 0.043
H21A C2A #9 H22A 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115
H22A C2A #9 H21A 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115
C2A N1A #10 C1A 1 10 41 0 126.468 8.435 0.021 0.133 0.300
C1A N1A #10 C2A 41 10 1 0 126.468 8.435 0.007 0.043 0.300
C2A N1A #10 H1A 1 10 28 0 114.715 -5.351 0.021 -0.043 0.155
H1A N1A #10 C2A 28 10 1 0 114.715 -5.351 -0.005 -0.003 -0.051
C1A N1A #10 H1A 41 10 28 0 117.330 -10.737 0.007 -0.055 0.300
H1A N1A #10 C1A 28 10 41 0 117.330 -10.737 -0.005 0.013 0.100
N1A C1A #13 S1A 10 41 72 0 124.401 3.161 0.007 0.016 0.300
S1A C1A #13 N1A 72 41 10 0 124.401 3.161 0.010 0.041 0.500
N1A C1A #13 S2A 10 41 72 0 111.773 -9.467 0.007 -0.049 0.300
S2A C1A #13 N1A 72 41 10 0 111.773 -9.467 0.022 -0.257 0.500
S1A C1A #13 S2A 72 41 72 0 123.814 -6.314 0.010 -0.082 0.500
S2A C1A #13 S1A 72 41 72 0 123.814 -6.314 0.022 -0.172 0.500
TOTAL STRETCH-BEND STRAIN ENERGY = -0.5647
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 S2 N1 #4 72 41 72 10 1.131 0.005 0.180
S1 C1 N1 S2 #2 72 41 10 72 -1.139 0.005 0.180
S2 C1 N1 S1 #1 72 41 10 72 1.012 0.004 0.180
C1 N1 C2 H1 #6 41 10 1 28 13.039 -0.075 -0.020
C1 N1 H1 C2 #5 41 10 28 1 -11.784 -0.061 -0.020
C2 N1 H1 C1 #3 1 10 28 41 11.521 -0.058 -0.020
C2A N1A C1A H1A #14 1 10 41 28 13.039 -0.075 -0.020
C2A N1A H1A C1A #13 1 10 28 41 -11.521 -0.058 -0.020
C1A N1A H1A C2A #9 41 10 28 1 11.784 -0.061 -0.020
N1A C1A S1A S2A #16 10 41 72 72 -1.139 0.005 0.180
N1A C1A S2A S1A #15 10 41 72 72 1.012 0.004 0.180
S1A C1A S2A N1A #10 72 41 72 10 -1.131 0.005 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3588
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #3 N1 #4 C2 72 41 10 1 0 -11.784 0.250 0.000 6.000 0.000
S1 C1 #3 N1 #4 H1 72 41 10 28 0 -177.072 0.016 0.000 6.000 0.000
S2 C1 #3 N1 #4 C2 72 41 10 1 0 169.442 0.201 0.000 6.000 0.000
S2 C1 #3 N1 #4 H1 72 41 10 28 0 4.154 0.031 0.000 6.000 0.000
C1 N1 #4 C2 #5 H21 41 10 1 5 0 162.065 0.205 0.000 0.000 1.000
C1 N1 #4 C2 #5 H22 41 10 1 5 0 48.574 0.087 0.000 0.000 1.000
C1 N1 #4 C2 #5 C2A 41 10 1 1 0 -78.113 0.208 0.000 0.000 1.000
N1 C2 #5 C2A #9 N1A 10 1 1 10 0 180.000 0.000 0.000 0.000 0.300
N1 C2 #5 C2A #9 H21A 10 1 1 5 0 62.323 0.002 0.000 0.000 0.427
N1 C2 #5 C2A #9 H22A 10 1 1 5 0 -54.086 0.010 0.000 0.000 0.427
C2 C2A #9 N1A #10 C1A 1 1 10 41 0 78.113 0.208 0.000 0.000 1.000
C2 C2A #9 N1A #10 H1A 1 1 10 28 0 -87.507 0.051 0.552 -0.380 0.326
H1 N1 #4 C2 #5 H21 28 10 1 5 0 -32.316 -0.448 -0.616 0.000 0.274
H1 N1 #4 C2 #5 H22 28 10 1 5 0 -145.807 0.114 -0.616 0.000 0.274
H1 N1 #4 C2 #5 C2A 28 10 1 1 0 87.507 0.051 0.552 -0.380 0.326
H21 C2 #5 C2A #9 N1A 5 1 1 10 0 -62.323 0.002 0.000 0.000 0.427
H21 C2 #5 C2A #9 H21A 5 1 1 5 0 -180.000 0.000 0.284 -1.386 0.314
H21 C2 #5 C2A #9 H22A 5 1 1 5 0 63.591 -0.904 0.284 -1.386 0.314
H22 C2 #5 C2A #9 N1A 5 1 1 10 0 54.086 0.010 0.000 0.000 0.427
H22 C2 #5 C2A #9 H21A 5 1 1 5 0 -63.591 -0.904 0.284 -1.386 0.314
H22 C2 #5 C2A #9 H22A 5 1 1 5 0 -180.000 0.000 0.284 -1.386 0.314
C2A N1A #10 C1A #13 S1A 1 10 41 72 0 11.784 0.250 0.000 6.000 0.000
C2A N1A #10 C1A #13 S2A 1 10 41 72 0 -169.442 0.201 0.000 6.000 0.000
H21A C2A #9 N1A #10 C1A 5 1 10 41 0 -162.065 0.205 0.000 0.000 1.000
H21A C2A #9 N1A #10 H1A 5 1 10 28 0 32.315 -0.448 -0.616 0.000 0.274
H22A C2A #9 N1A #10 C1A 5 1 10 41 0 -48.574 0.087 0.000 0.000 1.000
H22A C2A #9 N1A #10 H1A 5 1 10 28 0 145.807 0.114 -0.616 0.000 0.274
H1A N1A #10 C1A #13 S1A 28 10 41 72 0 177.072 0.016 0.000 6.000 0.000
H1A N1A #10 C1A #13 S2A 28 10 41 72 0 -4.154 0.031 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.3540
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-88.784 11.067 26.220 -15.153 -99.497 -0.354
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 S1 #1 3.170 2.932 4.857 -1.926 -17.407 4.393 0.117
C2 #5 S2 #2 3.937 -0.020 0.458 -0.477 -14.060 4.393 0.117
H1 #6 S2 #2 2.521 0.026 0.170 -0.144 -26.878 2.924 0.028
H21 #7 S1 #1 4.170 -0.037 0.039 -0.076 0.000 4.182 0.037
H21 #7 S2 #2 4.523 -0.031 0.014 -0.045 0.000 4.182 0.037
H21 #7 C1 #3 3.296 -0.011 0.093 -0.104 0.000 3.633 0.027
H21 #7 H1 #6 2.243 0.117 0.292 -0.175 0.000 2.792 0.021
H22 #8 S1 #1 2.918 1.372 2.137 -0.765 0.000 4.182 0.037
H22 #8 S2 #2 4.380 -0.035 0.021 -0.055 0.000 4.182 0.037
H22 #8 C1 #3 2.766 0.350 0.671 -0.321 0.000 3.633 0.027
H22 #8 H1 #6 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021
C2A #9 S1 #1 3.720 0.204 0.894 -0.690 -19.828 4.393 0.117
C2A #9 S2 #2 4.644 -0.105 0.057 -0.162 -15.922 4.393 0.117
C2A #9 C1 #3 3.284 0.201 0.659 -0.458 17.844 3.961 0.068
C2A #9 H1 #6 3.000 -0.018 0.100 -0.117 9.067 3.276 0.033
N1A #10 S1 #1 4.775 -0.095 0.038 -0.133 49.868 4.379 0.118
N1A #10 N1 #4 3.812 -0.071 0.093 -0.165 60.192 3.890 0.072
N1A #10 H21 #7 2.791 0.250 0.539 -0.290 0.000 3.563 0.030
N1A #10 H22 #8 2.770 0.280 0.584 -0.304 0.000 3.563 0.030
H21A #11 S1 #1 3.163 0.520 0.977 -0.457 0.000 4.182 0.037
H21A #11 S2 #2 4.485 -0.032 0.015 -0.047 0.000 4.182 0.037
H21A #11 C1 #3 3.104 0.037 0.190 -0.153 0.000 3.633 0.027
H21A #11 N1 #4 2.791 0.250 0.539 -0.290 0.000 3.563 0.030
H21A #11 H21 #7 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H21A #11 H22 #8 2.546 0.025 0.143 -0.117 0.000 2.970 0.022
H22A #12 S1 #1 4.361 -0.035 0.022 -0.057 0.000 4.182 0.037
H22A #12 C1 #3 3.604 -0.027 0.030 -0.058 0.000 3.633 0.027
H22A #12 N1 #4 2.770 0.280 0.584 -0.304 0.000 3.563 0.030
H22A #12 H1 #6 2.909 -0.020 0.012 -0.032 0.000 2.792 0.021
H22A #12 H21 #7 2.546 0.025 0.143 -0.117 0.000 2.970 0.022
H22A #12 H22 #8 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022
C1A #13 C2 #5 3.284 0.201 0.659 -0.458 17.844 3.961 0.068
C1A #13 H21 #7 3.104 0.037 0.190 -0.153 0.000 3.633 0.027
C1A #13 H22 #8 3.604 -0.027 0.030 -0.058 0.000 3.633 0.027
C1A #13 H21A #11 3.296 -0.011 0.093 -0.104 0.000 3.633 0.027
C1A #13 H22A #12 2.766 0.350 0.671 -0.321 0.000 3.633 0.027
H1A #14 C2 #5 3.000 -0.018 0.100 -0.117 9.067 3.276 0.033
H1A #14 H22 #8 2.909 -0.020 0.012 -0.032 0.000 2.792 0.021
H1A #14 H21A #11 2.243 0.117 0.292 -0.175 0.000 2.792 0.021
H1A #14 H22A #12 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021
S1A #15 N1 #4 4.775 -0.095 0.038 -0.133 49.868 4.379 0.118
S1A #15 C2 #5 3.720 0.204 0.894 -0.690 -19.828 4.393 0.117
S1A #15 H21 #7 3.163 0.520 0.977 -0.457 0.000 4.182 0.037
S1A #15 H22 #8 4.361 -0.035 0.022 -0.057 0.000 4.182 0.037
S1A #15 C2A #9 3.170 2.932 4.857 -1.926 -17.407 4.393 0.117
S1A #15 H21A #11 4.170 -0.037 0.039 -0.076 0.000 4.182 0.037
S1A #15 H22A #12 2.918 1.372 2.137 -0.765 0.000 4.182 0.037
S2A #16 C2 #5 4.644 -0.105 0.057 -0.162 -15.922 4.393 0.117
S2A #16 H21 #7 4.485 -0.032 0.015 -0.047 0.000 4.182 0.037
S2A #16 C2A #9 3.937 -0.020 0.458 -0.477 -14.060 4.393 0.117
S2A #16 H21A #11 4.523 -0.031 0.014 -0.045 0.000 4.182 0.037
S2A #16 H22A #12 4.380 -0.035 0.021 -0.055 0.000 4.182 0.037
S2A #16 H1A #14 2.521 0.026 0.170 -0.144 -26.878 2.924 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-CYANO-2-METHOXY-8-VINYL-PERHYDROAZOCINE 981051408
New Structure Name/Conformational Index: COSWIQ
RING 1 HAS 1 SUBRINGS
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=C C2 #2 C=N C3 #3 C=C C4 #4 C=C
C5 #5 C=C C6 #6 C=C C7 #7 C=C C8 #8 C=C
O9 #9 OC=N C10 #10 CR C11 #11 CSP N12 #12 NSP
C13 #13 C=C C14 #14 C=C H3 #15 HC H4 #16 HC
H6 #17 HC H7 #18 HC H101 #19 HC H102 #20 HC
H103 #21 HC H13 #22 HC H1 #23 HC H2 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 C2 #2 3 C3 #3 2 C4 #4 2
C5 #5 2 C6 #6 2 C7 #7 2 C8 #8 2
O9 #9 6 C10 #10 1 C11 #11 4 N12 #12 42
C13 #13 2 C14 #14 2 H3 #15 5 H4 #16 5
H6 #17 5 H7 #18 5 H101 #19 5 H102 #20 5
H103 #21 5 H13 #22 5 H1 #23 5 H2 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000
C13 #13 0.000 C14 #14 0.000 H3 #15 0.000 H4 #16 0.000
H6 #17 0.000 H7 #18 0.000 H101 #19 0.000 H102 #20 0.000
H103 #21 0.000 H13 #22 0.000 H1 #23 0.000 H2 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.621 C2 #2 0.586 C3 #3 -0.136 C4 #4 -0.150
C5 #5 0.065 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.171
O9 #9 -0.430 C10 #10 0.280 C11 #11 0.492 N12 #12 -0.557
C13 #13 -0.150 C14 #14 -0.300 H3 #15 0.150 H4 #16 0.150
H6 #17 0.150 H7 #18 0.150 H101 #19 0.000 H102 #20 0.000
H103 #21 0.000 H13 #22 0.150 H1 #23 0.150 H2 #24 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 27.25872
Bond Stretching 1.40823
Angle Bending 9.30950
Out-of-Plane Bending 0.07400
Stretch-Bend 0.10888
Bond Torsion
Rotatable Bonds 0.31428
Ring Bonds 13.67032
Total Torsion 13.98460
Nonbonded
vdW Repulsion 48.24148
vdW Attraction -25.97214
Net vdW 22.26934
Electrostatic -19.89582
RMS gradient = 3.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 9 3 0 1.287 1.290 -0.003 0.008 10.077
N1 #1 C8 #8 9 2 1 1.372 1.360 0.012 0.064 6.385
C2 #2 C3 #3 3 2 1 1.479 1.468 0.011 0.036 4.565
C2 #2 O9 #9 3 6 0 1.362 1.355 0.007 0.018 5.801
C3 #3 C4 #4 2 2 0 1.342 1.333 0.009 0.051 9.505
C3 #3 H3 #15 2 5 0 1.083 1.083 0.000 0.000 5.170
C4 #4 C5 #5 2 2 1 1.456 1.430 0.026 0.243 5.310
C4 #4 H4 #16 2 5 0 1.089 1.083 0.006 0.014 5.170
C5 #5 C6 #6 2 2 0 1.348 1.333 0.015 0.143 9.505
C5 #5 C11 #11 2 4 1 1.431 1.415 0.016 0.107 5.657
C6 #6 C7 #7 2 2 1 1.450 1.430 0.020 0.146 5.310
C6 #6 H6 #17 2 5 0 1.090 1.083 0.007 0.018 5.170
C7 #7 C8 #8 2 2 0 1.347 1.333 0.014 0.129 9.505
C7 #7 H7 #18 2 5 0 1.088 1.083 0.005 0.010 5.170
C8 #8 C13 #13 2 2 1 1.459 1.430 0.029 0.299 5.310
O9 #9 C10 #10 6 1 0 1.432 1.418 0.014 0.066 5.047
C10 #10 H101 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #10 H102 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #10 H103 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #11 N12 #12 4 42 0 1.161 1.160 0.001 0.001 16.582
C13 #13 C14 #14 2 2 0 1.341 1.333 0.008 0.042 9.505
C13 #13 H13 #22 2 5 0 1.088 1.083 0.005 0.010 5.170
C14 #14 H1 #23 2 5 0 1.086 1.083 0.003 0.002 5.170
C14 #14 H2 #24 2 5 0 1.085 1.083 0.002 0.001 5.170
TOTAL BOND STRAIN ENERGY = 1.4082
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 3 9 2 1 119.159 109.856 9.303 2.203 1.242
N1 C2 #2 C3 9 3 2 1 132.019 122.253 9.766 1.619 0.831
N1 C2 #2 O9 9 3 6 0 122.228 119.478 2.750 0.207 1.275
C3 C2 #2 O9 2 3 6 1 105.754 106.510 -0.756 0.012 0.932
C2 C3 #3 C4 3 2 2 1 122.030 111.297 10.733 1.273 0.545
C2 C3 #3 H3 3 2 5 1 116.100 117.291 -1.191 0.015 0.487
C4 C3 #3 H3 2 2 5 0 121.668 121.004 0.664 0.005 0.535
C3 C4 #4 C5 2 2 2 1 126.275 121.550 4.725 0.353 0.747
C3 C4 #4 H4 2 2 5 0 118.182 121.004 -2.822 0.095 0.535
C5 C4 #4 H4 2 2 5 1 115.502 118.442 -2.940 0.090 0.463
C4 C5 #5 C6 2 2 2 1 123.876 121.550 2.326 0.087 0.747
C4 C5 #5 C11 2 2 4 2 116.919 119.794 -2.875 0.164 0.889
C6 C5 #5 C11 2 2 4 1 119.070 121.053 -1.983 0.079 0.902
C5 C6 #6 C7 2 2 2 1 125.770 121.550 4.220 0.283 0.747
C5 C6 #6 H6 2 2 5 0 119.841 121.004 -1.163 0.016 0.535
C7 C6 #6 H6 2 2 5 1 114.275 118.442 -4.167 0.181 0.463
C6 C7 #7 C8 2 2 2 1 126.169 121.550 4.619 0.338 0.747
C6 C7 #7 H7 2 2 5 1 114.067 118.442 -4.375 0.200 0.463
C8 C7 #7 H7 2 2 5 0 119.744 121.004 -1.260 0.019 0.535
N1 C8 #8 C7 9 2 2 1 124.839 123.536 1.303 0.035 0.960
N1 C8 #8 C13 9 2 2 2 115.203 116.273 -1.070 0.026 1.045
C7 C8 #8 C13 2 2 2 1 119.762 121.550 -1.788 0.053 0.747
C2 O9 #9 C10 3 6 1 0 116.011 108.055 7.956 1.210 0.923
O9 C10 #10 H101 6 1 5 0 107.888 108.577 -0.689 0.008 0.781
O9 C10 #10 H102 6 1 5 0 110.481 108.577 1.904 0.061 0.781
O9 C10 #10 H103 6 1 5 0 110.548 108.577 1.971 0.066 0.781
H101 C10 #10 H102 5 1 5 0 108.391 108.836 -0.445 0.002 0.516
H101 C10 #10 H103 5 1 5 0 108.372 108.836 -0.464 0.002 0.516
H102 C10 #10 H103 5 1 5 0 111.056 108.836 2.220 0.055 0.516
C5 C11 #11 N12 2 4 42 1 179.199 180.000 -0.801 0.007 0.474
C8 C13 #13 C14 2 2 2 1 125.966 121.550 4.416 0.310 0.747
C8 C13 #13 H13 2 2 5 1 116.549 118.442 -1.893 0.037 0.463
C14 C13 #13 H13 2 2 5 0 117.485 121.004 -3.519 0.149 0.535
C13 C14 #14 H1 2 2 5 0 121.889 121.004 0.885 0.009 0.535
C13 C14 #14 H2 2 2 5 0 120.732 121.004 -0.272 0.001 0.535
H1 C14 #14 H2 5 2 5 0 117.376 119.523 -2.147 0.037 0.365
TOTAL ANGLE STRAIN ENERGY = 9.3095
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 3 9 2 1 119.159 9.303 -0.003 -0.024 0.300
C8 N1 #1 C2 2 9 3 1 119.159 9.303 0.012 0.084 0.300
N1 C2 #2 C3 9 3 2 1 132.019 9.766 -0.003 -0.051 0.610
C3 C2 #2 N1 2 3 9 1 132.019 9.766 0.011 0.059 0.227
N1 C2 #2 O9 9 3 6 0 122.228 2.750 -0.003 -0.007 0.300
O9 C2 #2 N1 6 3 9 0 122.228 2.750 0.007 0.014 0.300
C3 C2 #2 O9 2 3 6 1 105.754 -0.756 0.011 -0.009 0.429
O9 C2 #2 C3 6 3 2 1 105.754 -0.756 0.007 -0.006 0.473
C2 C3 #3 C4 3 2 2 2 122.030 10.733 0.011 0.032 0.112
C4 C3 #3 C2 2 2 3 2 122.030 10.733 0.009 0.036 0.155
C2 C3 #3 H3 3 2 5 1 116.100 -1.191 0.011 -0.008 0.264
H3 C3 #3 C2 5 2 3 1 116.100 -1.191 0.000 0.000 0.156
C4 C3 #3 H3 2 2 5 0 121.668 0.664 0.009 0.003 0.207
H3 C3 #3 C4 5 2 2 0 121.668 0.664 0.000 0.000 0.157
C3 C4 #4 C5 2 2 2 1 126.275 4.725 0.009 0.023 0.219
C5 C4 #4 C3 2 2 2 1 126.275 4.725 0.026 0.077 0.250
C3 C4 #4 H4 2 2 5 0 118.182 -2.822 0.009 -0.013 0.207
H4 C4 #4 C3 5 2 2 0 118.182 -2.822 0.006 -0.007 0.157
C5 C4 #4 H4 2 2 5 1 115.502 -2.940 0.026 -0.051 0.267
H4 C4 #4 C5 5 2 2 1 115.502 -2.940 0.006 -0.007 0.159
C4 C5 #5 C6 2 2 2 1 123.876 2.326 0.026 0.038 0.250
C6 C5 #5 C4 2 2 2 1 123.876 2.326 0.015 0.019 0.219
C4 C5 #5 C11 2 2 4 3 116.919 -2.875 0.026 -0.056 0.300
C11 C5 #5 C4 4 2 2 3 116.919 -2.875 0.016 -0.036 0.300
C6 C5 #5 C11 2 2 4 2 119.070 -1.983 0.015 -0.022 0.300
C11 C5 #5 C6 4 2 2 2 119.070 -1.983 0.016 -0.025 0.300
C5 C6 #6 C7 2 2 2 1 125.770 4.220 0.015 0.034 0.219
C7 C6 #6 C5 2 2 2 1 125.770 4.220 0.020 0.053 0.250
C5 C6 #6 H6 2 2 5 0 119.841 -1.163 0.015 -0.009 0.207
H6 C6 #6 C5 5 2 2 0 119.841 -1.163 0.007 -0.003 0.157
C7 C6 #6 H6 2 2 5 1 114.275 -4.167 0.020 -0.056 0.267
H6 C6 #6 C7 5 2 2 1 114.275 -4.167 0.007 -0.012 0.159
C6 C7 #7 C8 2 2 2 1 126.169 4.619 0.020 0.058 0.250
C8 C7 #7 C6 2 2 2 1 126.169 4.619 0.014 0.035 0.219
C6 C7 #7 H7 2 2 5 1 114.067 -4.375 0.020 -0.058 0.267
H7 C7 #7 C6 5 2 2 1 114.067 -4.375 0.005 -0.009 0.159
C8 C7 #7 H7 2 2 5 0 119.744 -1.260 0.014 -0.009 0.207
H7 C7 #7 C8 5 2 2 0 119.744 -1.260 0.005 -0.003 0.157
N1 C8 #8 C7 9 2 2 2 124.839 1.303 0.012 0.012 0.300
C7 C8 #8 N1 2 2 9 2 124.839 1.303 0.014 0.014 0.300
N1 C8 #8 C13 9 2 2 3 115.203 -1.070 0.012 -0.010 0.300
C13 C8 #8 N1 2 2 9 3 115.203 -1.070 0.029 -0.023 0.300
C7 C8 #8 C13 2 2 2 1 119.762 -1.788 0.014 -0.014 0.219
C13 C8 #8 C7 2 2 2 1 119.762 -1.788 0.029 -0.032 0.250
C2 O9 #9 C10 3 6 1 0 116.011 7.956 0.007 0.034 0.252
C10 O9 #9 C2 1 6 3 0 116.011 7.956 0.014 -0.042 -0.153
O9 C10 #10 H101 6 1 5 0 107.888 -0.689 0.014 -0.010 0.436
H101 C10 #10 O9 5 1 6 0 107.888 -0.689 0.000 0.000 0.013
O9 C10 #10 H102 6 1 5 0 110.481 1.904 0.014 0.028 0.436
H102 C10 #10 O9 5 1 6 0 110.481 1.904 0.001 0.000 0.013
O9 C10 #10 H103 6 1 5 0 110.548 1.971 0.014 0.029 0.436
H103 C10 #10 O9 5 1 6 0 110.548 1.971 0.001 0.000 0.013
H101 C10 #10 H102 5 1 5 0 108.391 -0.445 0.000 0.000 0.115
H102 C10 #10 H101 5 1 5 0 108.391 -0.445 0.001 0.000 0.115
H101 C10 #10 H103 5 1 5 0 108.372 -0.464 0.000 0.000 0.115
H103 C10 #10 H101 5 1 5 0 108.372 -0.464 0.001 0.000 0.115
H102 C10 #10 H103 5 1 5 0 111.056 2.220 0.001 0.001 0.115
H103 C10 #10 H102 5 1 5 0 111.056 2.220 0.001 0.001 0.115
C8 C13 #13 C14 2 2 2 1 125.966 4.416 0.029 0.080 0.250
C14 C13 #13 C8 2 2 2 1 125.966 4.416 0.008 0.019 0.219
C8 C13 #13 H13 2 2 5 1 116.549 -1.893 0.029 -0.037 0.267
H13 C13 #13 C8 5 2 2 1 116.549 -1.893 0.005 -0.004 0.159
C14 C13 #13 H13 2 2 5 0 117.485 -3.519 0.008 -0.015 0.207
H13 C13 #13 C14 5 2 2 0 117.485 -3.519 0.005 -0.007 0.157
C13 C14 #14 H1 2 2 5 0 121.889 0.885 0.008 0.004 0.207
H1 C14 #14 C13 5 2 2 0 121.889 0.885 0.003 0.001 0.157
C13 C14 #14 H2 2 2 5 0 120.732 -0.272 0.008 -0.001 0.207
H2 C14 #14 C13 5 2 2 0 120.732 -0.272 0.002 0.000 0.157
H1 C14 #14 H2 5 2 5 0 117.376 -2.147 0.003 -0.002 0.140
H2 C14 #14 H1 5 2 5 0 117.376 -2.147 0.002 -0.001 0.140
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1089
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 C3 O9 #9 9 3 2 6 0.128 0.000 0.130
N1 C2 O9 C3 #3 9 3 6 2 -0.112 0.000 0.130
C3 C2 O9 N1 #1 2 3 6 9 0.099 0.000 0.130
C2 C3 C4 H3 #15 3 2 2 5 -4.567 0.005 0.012
C2 C3 H3 C4 #4 3 2 5 2 4.311 0.005 0.012
C4 C3 H3 C2 #2 2 2 5 3 -4.549 0.005 0.012
C3 C4 C5 H4 #16 2 2 2 5 -2.174 0.001 0.013
C3 C4 H4 C5 #5 2 2 5 2 1.988 0.001 0.013
C5 C4 H4 C3 #3 2 2 5 2 -1.942 0.001 0.013
C4 C5 C6 C11 #11 2 2 2 4 3.803 0.006 0.020
C4 C5 C11 C6 #6 2 2 4 2 -3.541 0.005 0.020
C6 C5 C11 C4 #4 2 2 4 2 3.612 0.006 0.020
C5 C6 C7 H6 #17 2 2 2 5 3.559 0.004 0.013
C5 C6 H6 C7 #7 2 2 5 2 -3.329 0.003 0.013
C7 C6 H6 C5 #5 2 2 5 2 3.167 0.003 0.013
C6 C7 C8 H7 #18 2 2 2 5 -1.507 0.001 0.013
C6 C7 H7 C8 #8 2 2 5 2 1.333 0.001 0.013
C8 C7 H7 C6 #6 2 2 5 2 -1.402 0.001 0.013
N1 C8 C7 C13 #13 9 2 2 2 4.630 0.009 0.020
N1 C8 C13 C7 #7 9 2 2 2 -4.199 0.008 0.020
C7 C8 C13 N1 #1 2 2 2 9 4.377 0.008 0.020
C8 C13 C14 H13 #22 2 2 2 5 0.070 0.000 0.013
C8 C13 H13 C14 #14 2 2 5 2 -0.063 0.000 0.013
C14 C13 H13 C8 #8 2 2 5 2 0.064 0.000 0.013
C13 C14 H1 H2 #24 2 2 5 5 -0.498 0.000 0.006
C13 C14 H2 H1 #23 2 2 5 5 0.492 0.000 0.006
H1 C14 H2 C13 #13 5 2 5 2 -0.476 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0740
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 9 3 2 2 1 61.932 1.398 0.296 1.514 0.481
N1 C2 #2 C3 #3 H3 9 3 2 5 1 -123.155 0.532 -0.290 1.519 -0.470
N1 C2 #2 O9 #9 C10 9 3 6 1 0 -1.492 0.004 0.000 5.500 0.000
N1 C8 #8 C7 #7 C6 9 2 2 2 0 4.356 0.069 0.000 12.000 0.000
N1 C8 #8 C7 #7 H7 9 2 2 5 0 -173.908 0.135 0.000 12.000 0.000
N1 C8 #8 C13 #13 C14 9 2 2 2 1 -3.493 0.007 0.000 1.800 0.000
N1 C8 #8 C13 #13 H13 9 2 2 5 1 176.585 0.006 0.000 1.800 0.000
C2 N1 #1 C8 #8 C7 3 9 2 2 1 -65.686 1.495 0.000 1.800 0.000
C2 N1 #1 C8 #8 C13 3 9 2 2 1 119.433 1.365 0.000 1.800 0.000
C2 C3 #3 C4 #4 C5 3 2 2 2 0 -2.423 0.021 0.000 12.000 0.000
C2 C3 #3 C4 #4 H4 3 2 2 5 0 175.111 0.087 0.000 12.000 0.000
C2 O9 #9 C10 #10 H101 3 6 1 5 0 -179.083 0.000 0.572 0.000 -0.304
C2 O9 #9 C10 #10 H102 3 6 1 5 0 62.594 0.416 0.572 0.000 -0.304
C2 O9 #9 C10 #10 H103 3 6 1 5 0 -60.745 0.426 0.572 0.000 -0.304
C3 C2 #2 N1 #1 C8 2 3 9 2 0 2.996 0.044 0.000 16.000 0.000
C3 C2 #2 O9 #9 C10 2 3 6 1 2 178.625 0.003 0.000 5.500 0.000
C3 C4 #4 C5 #5 C6 2 2 2 2 1 -54.411 1.165 0.094 1.621 0.877
C3 C4 #4 C5 #5 C11 2 2 2 4 1 129.855 1.061 0.000 1.800 0.000
C4 C3 #3 C2 #2 O9 2 2 3 6 1 -118.201 1.101 -0.143 1.466 0.000
C4 C5 #5 C6 #6 C7 2 2 2 2 0 -0.187 0.000 0.000 12.000 0.000
C4 C5 #5 C6 #6 H6 2 2 2 5 0 -176.083 0.056 0.000 12.000 0.000
C5 C4 #4 C3 #3 H3 2 2 2 5 0 -177.055 0.032 0.000 12.000 0.000
C5 C6 #6 C7 #7 C8 2 2 2 2 1 59.672 1.278 0.094 1.621 0.877
C5 C6 #6 C7 #7 H7 2 2 2 5 1 -121.979 0.229 0.317 1.421 -0.870
C6 C5 #5 C4 #4 H4 2 2 2 5 1 127.998 0.111 0.317 1.421 -0.870
C6 C7 #7 C8 #8 C13 2 2 2 2 0 179.020 0.004 0.000 12.000 0.000
C7 C6 #6 C5 #5 C11 2 2 2 4 0 175.461 0.075 0.000 12.000 0.000
C7 C8 #8 C13 #13 C14 2 2 2 2 1 -178.654 0.002 0.094 1.621 0.877
C7 C8 #8 C13 #13 H13 2 2 2 5 1 1.424 -0.551 0.317 1.421 -0.870
C8 N1 #1 C2 #2 O9 2 9 3 6 0 -176.854 0.048 0.000 16.000 0.000
C8 C7 #7 C6 #6 H6 2 2 2 5 1 -124.232 0.181 0.317 1.421 -0.870
C8 C13 #13 C14 #14 H1 2 2 2 5 0 0.467 0.001 0.000 12.000 0.000
C8 C13 #13 C14 #14 H2 2 2 2 5 0 179.888 0.000 0.000 12.000 0.000
O9 C2 #2 C3 #3 H3 6 3 2 5 1 56.712 1.355 0.359 1.539 0.194
C11 C5 #5 C4 #4 H4 4 2 2 5 1 -47.736 0.986 0.000 1.800 0.000
C11 C5 #5 C6 #6 H6 4 2 2 5 0 -0.435 0.001 0.000 12.000 0.000
C13 C8 #8 C7 #7 H7 2 2 2 5 0 0.757 0.002 0.000 12.000 0.000
H3 C3 #3 C4 #4 H4 5 2 2 5 0 0.479 0.001 0.000 12.000 0.000
H6 C6 #6 C7 #7 H7 5 2 2 5 1 54.117 0.838 -0.406 1.767 0.000
H13 C13 #13 C14 #14 H1 5 2 2 5 0 -179.611 0.001 0.000 12.000 0.000
H13 C13 #13 C14 #14 H2 5 2 2 5 0 -0.191 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 13.9846
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
2.688 22.269 48.241 -25.972 -19.896 0.314
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 3.240 0.339 0.874 -0.535 7.052 4.015 0.066
C5 #5 N1 #1 3.333 0.191 0.636 -0.445 -3.962 4.015 0.066
C5 #5 C2 #2 2.989 1.468 2.495 -1.026 3.120 4.095 0.067
C6 #6 N1 #1 2.988 1.144 2.042 -0.899 7.636 4.015 0.066
C6 #6 C2 #2 3.195 0.597 1.266 -0.669 -8.989 4.095 0.067
C6 #6 C3 #3 3.165 0.969 1.807 -0.838 1.576 4.193 0.068
C7 #7 C2 #2 3.021 1.289 2.247 -0.959 -7.124 4.095 0.067
C7 #7 C3 #3 3.230 0.732 1.468 -0.736 2.059 4.193 0.068
C7 #7 C4 #4 3.007 1.832 2.995 -1.163 1.833 4.193 0.068
C8 #8 C3 #3 2.947 2.294 3.617 -1.322 -1.927 4.193 0.068
C8 #8 C4 #4 3.302 0.524 1.163 -0.639 -2.541 4.193 0.068
C8 #8 C5 #5 3.221 0.761 1.511 -0.749 0.846 4.193 0.068
O9 #9 C4 #4 3.313 0.129 0.514 -0.385 4.777 3.936 0.063
O9 #9 C5 #5 3.900 -0.063 0.070 -0.133 -2.350 3.936 0.063
O9 #9 C6 #6 4.312 -0.050 0.019 -0.069 4.910 3.936 0.063
O9 #9 C7 #7 4.327 -0.049 0.018 -0.067 4.893 3.936 0.063
O9 #9 C8 #8 3.565 -0.023 0.216 -0.239 -5.066 3.936 0.063
C10 #10 N1 #1 2.683 2.693 4.159 -1.467 -15.845 3.867 0.069
C10 #10 C3 #3 3.614 0.005 0.296 -0.291 -2.581 4.075 0.067
C10 #10 C4 #4 4.595 -0.047 0.014 -0.060 -3.003 4.075 0.067
C10 #10 C8 #8 4.054 -0.067 0.071 -0.138 3.874 4.075 0.067
C11 #11 N1 #1 4.575 -0.043 0.011 -0.055 -21.940 3.991 0.067
C11 #11 C2 #2 4.136 -0.066 0.055 -0.122 22.863 4.073 0.067
C11 #11 C3 #3 3.601 0.063 0.417 -0.354 -4.552 4.174 0.068
C11 #11 C7 #7 3.774 -0.023 0.238 -0.261 -4.808 4.174 0.068
C11 #11 C8 #8 4.586 -0.053 0.020 -0.073 6.027 4.174 0.068
N12 #12 C3 #3 4.632 -0.045 0.012 -0.057 5.357 4.055 0.068
N12 #12 C4 #4 3.501 0.061 0.415 -0.354 5.862 4.055 0.068
N12 #12 C6 #6 3.454 0.100 0.485 -0.386 5.940 4.055 0.068
C13 #13 C2 #2 3.365 0.240 0.718 -0.479 -6.405 4.095 0.067
C13 #13 C3 #3 4.014 -0.062 0.118 -0.180 1.662 4.193 0.068
C13 #13 C4 #4 4.527 -0.057 0.025 -0.082 1.632 4.193 0.068
C13 #13 C5 #5 4.600 -0.053 0.020 -0.074 -0.696 4.193 0.068
C13 #13 C6 #6 3.808 -0.028 0.226 -0.254 1.452 4.193 0.068
C13 #13 O9 #9 4.518 -0.040 0.010 -0.051 4.689 3.936 0.063
C14 #14 N1 #1 2.836 2.129 3.384 -1.255 16.079 4.015 0.066
C14 #14 C2 #2 3.743 -0.034 0.206 -0.240 -15.380 4.095 0.067
C14 #14 C3 #3 4.581 -0.054 0.022 -0.076 2.917 4.193 0.068
C14 #14 C7 #7 3.685 0.021 0.336 -0.315 3.001 4.193 0.068
C14 #14 C10 #10 4.682 -0.043 0.011 -0.053 -5.895 4.075 0.067
H3 #15 N1 #1 3.288 -0.026 0.066 -0.092 -6.951 3.489 0.031
H3 #15 C5 #5 3.474 -0.013 0.074 -0.087 0.689 3.793 0.025
H3 #15 C8 #8 3.737 -0.024 0.030 -0.054 2.249 3.793 0.025
H3 #15 O9 #9 2.583 0.337 0.700 -0.363 -6.102 3.325 0.035
H4 #16 C2 #2 3.444 -0.024 0.054 -0.078 6.261 3.633 0.027
H4 #16 C6 #6 3.276 0.022 0.149 -0.127 -1.685 3.793 0.025
H4 #16 C7 #7 3.849 -0.024 0.020 -0.045 -1.916 3.793 0.025
H4 #16 C11 #11 2.744 0.557 0.944 -0.387 6.581 3.763 0.025
H4 #16 N12 #12 3.581 -0.030 0.028 -0.057 -7.642 3.563 0.030
H4 #16 H3 #15 2.425 0.088 0.249 -0.161 2.264 2.970 0.022
H6 #17 N1 #1 3.775 -0.026 0.011 -0.037 -8.086 3.489 0.031
H6 #17 C4 #4 3.454 -0.011 0.079 -0.090 -1.599 3.793 0.025
H6 #17 C8 #8 3.261 0.026 0.157 -0.131 1.929 3.793 0.025
H6 #17 C11 #11 2.604 1.004 1.545 -0.541 6.928 3.763 0.025
H6 #17 N12 #12 3.414 -0.028 0.051 -0.078 -8.010 3.563 0.030
H7 #18 N1 #1 3.378 -0.030 0.047 -0.077 -6.768 3.489 0.031
H7 #18 C4 #4 3.789 -0.025 0.025 -0.049 -1.946 3.793 0.025
H7 #18 C5 #5 3.244 0.031 0.167 -0.136 0.737 3.793 0.025
H7 #18 C13 #13 2.631 0.959 1.481 -0.521 -2.090 3.793 0.025
H7 #18 C14 #14 3.971 -0.023 0.014 -0.036 -3.716 3.793 0.025
H7 #18 H6 #17 2.510 0.040 0.168 -0.129 2.189 2.970 0.022
H101 #19 N1 #1 3.759 -0.026 0.012 -0.038 0.000 3.489 0.031
H101 #19 C2 #2 3.274 -0.008 0.101 -0.108 0.000 3.633 0.027
H102 #20 N1 #1 2.682 0.346 0.689 -0.343 0.000 3.489 0.031
H102 #20 C2 #2 2.685 0.516 0.905 -0.388 0.000 3.633 0.027
H102 #20 C3 #3 4.010 -0.022 0.012 -0.034 0.000 3.793 0.025
H102 #20 C8 #8 3.962 -0.023 0.014 -0.037 0.000 3.793 0.025
H102 #20 C14 #14 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H103 #21 N1 #1 2.677 0.356 0.703 -0.347 0.000 3.489 0.031
H103 #21 C2 #2 2.673 0.547 0.946 -0.400 0.000 3.633 0.027
H103 #21 C3 #3 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H103 #21 C8 #8 3.979 -0.023 0.013 -0.036 0.000 3.793 0.025
H13 #22 N1 #1 3.361 -0.030 0.050 -0.079 -6.801 3.489 0.031
H13 #22 C7 #7 2.621 0.996 1.530 -0.533 -2.098 3.793 0.025
H13 #22 H7 #18 2.353 0.151 0.346 -0.195 3.109 2.970 0.022
H1 #23 N1 #1 2.568 0.617 1.071 -0.453 -11.817 3.489 0.031
H1 #23 C2 #2 3.341 -0.016 0.079 -0.095 8.601 3.633 0.027
H1 #23 C8 #8 2.783 0.505 0.869 -0.364 2.255 3.793 0.025
H1 #23 C10 #10 3.828 -0.025 0.013 -0.037 3.597 3.599 0.028
H1 #23 H102 #20 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022
H1 #23 H13 #22 3.066 -0.021 0.014 -0.035 1.798 2.970 0.022
H2 #24 C8 #8 3.470 -0.013 0.075 -0.088 1.815 3.793 0.025
H2 #24 H13 #22 2.398 0.109 0.282 -0.173 2.289 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-(4-CHLOROPHENYL)-THIOSEMICARBAZIDE (ANTIBACTERIAL ACTIVIT 981051408
New Structure Name/Conformational Index: COTMON
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR N2 #2 NC=S C3 #3 C=SN N4 #4 NC=S
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB CL1 #11 CL S1 #12 S=C
H11 #13 HNR H21 #14 HNR H2 #15 HNCS H4 #16 HNCS
H6 #17 HC H7 #18 HC H9 #19 HC H10 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 8 N2 #2 10 C3 #3 3 N4 #4 10
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 CL1 #11 12 S1 #12 16
H11 #13 23 H21 #14 23 H2 #15 28 H4 #16 28
H6 #17 5 H7 #18 5 H9 #19 5 H10 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 CL1 #11 0.000 S1 #12 0.000
H11 #13 0.000 H21 #14 0.000 H2 #15 0.000 H4 #16 0.000
H6 #17 0.000 H7 #18 0.000 H9 #19 0.000 H10 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.729 N2 #2 -0.421 C3 #3 0.500 N4 #4 -0.547
C5 #5 0.117 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.177
C9 #9 -0.150 C10 #10 -0.150 CL1 #11 -0.177 S1 #12 -0.380
H11 #13 0.360 H21 #14 0.360 H2 #15 0.370 H4 #16 0.370
H6 #17 0.150 H7 #18 0.150 H9 #19 0.150 H10 #20 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.49302
Bond Stretching 1.88611
Angle Bending 12.84796
Out-of-Plane Bending 0.00000
Stretch-Bend 0.23117
Bond Torsion
Rotatable Bonds 1.29100
Ring Bonds 0.00000
Total Torsion 1.29100
Nonbonded
vdW Repulsion 44.30052
vdW Attraction -20.82625
Net vdW 23.47426
Electrostatic -16.23749
RMS gradient = 4.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 8 10 0 1.412 1.378 0.034 0.297 3.909
N1 #1 H11 #13 8 23 0 1.025 1.019 0.006 0.014 6.490
N1 #1 H21 #14 8 23 0 1.025 1.019 0.006 0.015 6.490
N2 #2 C3 #3 10 3 0 1.393 1.369 0.024 0.236 5.829
N2 #2 H2 #15 10 28 0 1.021 1.015 0.006 0.014 6.663
C3 #3 N4 #4 3 10 0 1.375 1.369 0.006 0.015 5.829
C3 #3 S1 #12 3 16 0 1.664 1.665 -0.001 0.001 4.735
N4 #4 C5 #5 10 37 0 1.405 1.395 0.010 0.039 5.482
N4 #4 H4 #16 10 28 0 1.018 1.015 0.003 0.004 6.663
C5 #5 C6 #6 37 37 0 1.404 1.374 0.030 0.341 5.573
C5 #5 C10 #10 37 37 0 1.395 1.374 0.021 0.165 5.573
C6 #6 C7 #7 37 37 0 1.399 1.374 0.025 0.231 5.573
C6 #6 H6 #17 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #7 C8 #8 37 37 0 1.390 1.374 0.016 0.097 5.573
C7 #7 H7 #18 37 5 0 1.086 1.084 0.002 0.002 5.306
C8 #8 C9 #9 37 37 0 1.391 1.374 0.017 0.112 5.573
C8 #8 CL1 #11 37 12 0 1.719 1.721 -0.002 0.001 3.378
C9 #9 C10 #10 37 37 0 1.402 1.374 0.028 0.292 5.573
C9 #9 H9 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #10 H10 #20 37 5 0 1.082 1.084 -0.002 0.002 5.306
TOTAL BOND STRAIN ENERGY = 1.8861
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 10 8 23 0 108.021 106.788 1.233 0.028 0.846
N2 N1 #1 H21 10 8 23 0 108.010 106.788 1.222 0.027 0.846
H11 N1 #1 H21 23 8 23 0 105.713 105.998 -0.285 0.001 0.595
N1 N2 #2 C3 8 10 3 0 121.742 116.075 5.667 0.790 1.168
N1 N2 #2 H2 8 10 28 0 121.565 117.160 4.405 0.290 0.703
C3 N2 #2 H2 3 10 28 0 116.693 120.277 -3.584 0.166 0.575
N2 C3 #3 N4 10 3 10 0 111.556 114.923 -3.367 0.410 1.612
N2 C3 #3 S1 10 3 16 0 117.267 123.150 -5.883 0.794 1.005
N4 C3 #3 S1 10 3 16 0 131.177 123.150 8.027 1.340 1.005
C3 N4 #4 C5 3 10 37 0 134.867 118.596 16.271 5.263 1.023
C3 N4 #4 H4 3 10 28 0 108.345 120.277 -11.932 1.944 0.575
C5 N4 #4 H4 37 10 28 0 116.788 118.227 -1.439 0.029 0.628
N4 C5 #5 C6 10 37 37 0 116.073 117.918 -1.845 0.078 1.025
N4 C5 #5 C10 10 37 37 0 125.546 117.918 7.628 1.238 1.025
C6 C5 #5 C10 37 37 37 0 118.382 119.977 -1.595 0.038 0.669
C5 C6 #6 C7 37 37 37 0 121.157 119.977 1.180 0.020 0.669
C5 C6 #6 H6 37 37 5 0 120.483 120.571 -0.088 0.000 0.563
C7 C6 #6 H6 37 37 5 0 118.359 120.571 -2.212 0.061 0.563
C6 C7 #7 C8 37 37 37 0 119.606 119.977 -0.371 0.002 0.669
C6 C7 #7 H7 37 37 5 0 119.818 120.571 -0.753 0.007 0.563
C8 C7 #7 H7 37 37 5 0 120.576 120.571 0.005 0.000 0.563
C7 C8 #8 C9 37 37 37 0 120.045 119.977 0.068 0.000 0.669
C7 C8 #8 CL1 37 37 12 0 119.953 118.495 1.458 0.044 0.950
C9 C8 #8 CL1 37 37 12 0 120.002 118.495 1.507 0.047 0.950
C8 C9 #9 C10 37 37 37 0 120.146 119.977 0.169 0.000 0.669
C8 C9 #9 H9 37 37 5 0 120.460 120.571 -0.111 0.000 0.563
C10 C9 #9 H9 37 37 5 0 119.395 120.571 -1.176 0.017 0.563
C5 C10 #10 C9 37 37 37 0 120.664 119.977 0.687 0.007 0.669
C5 C10 #10 H10 37 37 5 0 122.395 120.571 1.824 0.041 0.563
C9 C10 #10 H10 37 37 5 0 116.941 120.571 -3.630 0.167 0.563
TOTAL ANGLE STRAIN ENERGY = 12.8480
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 10 8 23 0 108.021 1.233 0.034 0.031 0.300
H11 N1 #1 N2 23 8 10 0 108.021 1.233 0.006 0.002 0.100
N2 N1 #1 H21 10 8 23 0 108.010 1.222 0.034 0.031 0.300
H21 N1 #1 N2 23 8 10 0 108.010 1.222 0.006 0.002 0.100
H11 N1 #1 H21 23 8 23 0 105.713 -0.285 0.006 -0.001 0.190
H21 N1 #1 H11 23 8 23 0 105.713 -0.285 0.006 -0.001 0.190
N1 N2 #2 C3 8 10 3 0 121.742 5.667 0.034 0.143 0.300
C3 N2 #2 N1 3 10 8 0 121.742 5.667 0.024 0.104 0.300
N1 N2 #2 H2 8 10 28 0 121.565 4.405 0.034 0.112 0.300
H2 N2 #2 N1 28 10 8 0 121.565 4.405 0.006 0.006 0.100
C3 N2 #2 H2 3 10 28 0 116.693 -3.584 0.024 -0.030 0.137
H2 N2 #2 C3 28 10 3 0 116.693 -3.584 0.006 -0.003 0.066
N2 C3 #3 N4 10 3 10 0 111.556 -3.367 0.024 -0.216 1.050
N4 C3 #3 N2 10 3 10 0 111.556 -3.367 0.006 -0.053 1.050
N2 C3 #3 S1 10 3 16 0 117.267 -5.883 0.024 -0.108 0.300
S1 C3 #3 N2 16 3 10 0 117.267 -5.883 -0.001 0.009 0.500
N4 C3 #3 S1 10 3 16 0 131.177 8.027 0.006 0.036 0.300
S1 C3 #3 N4 16 3 10 0 131.177 8.027 -0.001 -0.012 0.500
C3 N4 #4 C5 3 10 37 0 134.867 16.271 0.006 0.074 0.300
C5 N4 #4 C3 37 10 3 0 134.867 16.271 0.010 0.124 0.300
C3 N4 #4 H4 3 10 28 0 108.345 -11.932 0.006 -0.025 0.137
H4 N4 #4 C3 28 10 3 0 108.345 -11.932 0.003 -0.006 0.066
C5 N4 #4 H4 37 10 28 0 116.788 -1.439 0.010 -0.011 0.300
H4 N4 #4 C5 28 10 37 0 116.788 -1.439 0.003 -0.001 0.100
N4 C5 #5 C6 10 37 37 0 116.073 -1.845 0.010 -0.014 0.300
C6 C5 #5 N4 37 37 10 0 116.073 -1.845 0.030 -0.042 0.300
N4 C5 #5 C10 10 37 37 0 125.546 7.628 0.010 0.058 0.300
C10 C5 #5 N4 37 37 10 0 125.546 7.628 0.021 0.119 0.300
C6 C5 #5 C10 37 37 37 0 118.382 -1.595 0.030 0.049 -0.411
C10 C5 #5 C6 37 37 37 0 118.382 -1.595 0.021 0.034 -0.411
C5 C6 #6 C7 37 37 37 0 121.157 1.180 0.030 -0.037 -0.411
C7 C6 #6 C5 37 37 37 0 121.157 1.180 0.025 -0.030 -0.411
C5 C6 #6 H6 37 37 5 0 120.483 -0.088 0.030 -0.002 0.250
H6 C6 #6 C5 5 37 37 0 120.483 -0.088 0.004 0.000 0.279
C7 C6 #6 H6 37 37 5 0 118.359 -2.212 0.025 -0.034 0.250
H6 C6 #6 C7 5 37 37 0 118.359 -2.212 0.004 -0.006 0.279
C6 C7 #7 C8 37 37 37 0 119.606 -0.371 0.025 0.009 -0.411
C8 C7 #7 C6 37 37 37 0 119.606 -0.371 0.016 0.006 -0.411
C6 C7 #7 H7 37 37 5 0 119.818 -0.753 0.025 -0.012 0.250
H7 C7 #7 C6 5 37 37 0 119.818 -0.753 0.002 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 120.576 0.005 0.016 0.000 0.250
H7 C7 #7 C8 5 37 37 0 120.576 0.005 0.002 0.000 0.279
C7 C8 #8 C9 37 37 37 0 120.045 0.068 0.016 -0.001 -0.411
C9 C8 #8 C7 37 37 37 0 120.045 0.068 0.017 -0.001 -0.411
C7 C8 #8 CL1 37 37 12 0 119.953 1.458 0.016 0.017 0.300
CL1 C8 #8 C7 12 37 37 0 119.953 1.458 -0.002 -0.003 0.500
C9 C8 #8 CL1 37 37 12 0 120.002 1.507 0.017 0.019 0.300
CL1 C8 #8 C9 12 37 37 0 120.002 1.507 -0.002 -0.003 0.500
C8 C9 #9 C10 37 37 37 0 120.146 0.169 0.017 -0.003 -0.411
C10 C9 #9 C8 37 37 37 0 120.146 0.169 0.028 -0.005 -0.411
C8 C9 #9 H9 37 37 5 0 120.460 -0.111 0.017 -0.001 0.250
H9 C9 #9 C8 5 37 37 0 120.460 -0.111 0.003 0.000 0.279
C10 C9 #9 H9 37 37 5 0 119.395 -1.176 0.028 -0.020 0.250
H9 C9 #9 C10 5 37 37 0 119.395 -1.176 0.003 -0.002 0.279
C5 C10 #10 C9 37 37 37 0 120.664 0.687 0.021 -0.015 -0.411
C9 C10 #10 C5 37 37 37 0 120.664 0.687 0.028 -0.020 -0.411
C5 C10 #10 H10 37 37 5 0 122.395 1.824 0.021 0.024 0.250
H10 C10 #10 C5 5 37 37 0 122.395 1.824 -0.002 -0.003 0.279
C9 C10 #10 H10 37 37 5 0 116.941 -3.630 0.028 -0.063 0.250
H10 C10 #10 C9 5 37 37 0 116.941 -3.630 -0.002 0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2312
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 H11 H21 #14 10 8 23 23 60.392 0.000 0.000
N2 N1 H21 H11 #13 10 8 23 23 -60.385 0.000 0.000
H11 N1 H21 N2 #2 23 8 23 10 59.190 0.000 0.000
N1 N2 C3 H2 #15 8 10 3 28 0.000 0.000 -0.020
N1 N2 H2 C3 #3 8 10 28 3 0.000 0.000 -0.020
C3 N2 H2 N1 #1 3 10 28 8 0.000 0.000 -0.020
N2 C3 N4 S1 #12 10 3 10 16 0.000 0.000 0.130
N2 C3 S1 N4 #4 10 3 16 10 0.000 0.000 0.130
N4 C3 S1 N2 #2 10 3 16 10 0.000 0.000 0.130
C3 N4 C5 H4 #16 3 10 37 28 0.000 0.000 -0.020
C3 N4 H4 C5 #5 3 10 28 37 0.000 0.000 -0.020
C5 N4 H4 C3 #3 37 10 28 3 0.000 0.000 -0.020
N4 C5 C6 C10 #10 10 37 37 37 0.000 0.000 0.035
N4 C5 C10 C6 #6 10 37 37 37 0.000 0.000 0.035
C6 C5 C10 N4 #4 37 37 37 10 0.000 0.000 0.035
C5 C6 C7 H6 #17 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #18 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 CL1 #11 37 37 37 12 0.000 0.000 0.035
C7 C8 CL1 C9 #9 37 37 12 37 0.000 0.000 0.035
C9 C8 CL1 C7 #7 37 37 12 37 0.000 0.000 0.035
C8 C9 C10 H9 #19 37 37 37 5 0.000 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 0.000 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 0.000 0.000 0.015
C5 C10 C9 H10 #20 37 37 37 5 0.000 0.000 0.015
C5 C10 H10 C9 #9 37 37 5 37 0.000 0.000 0.015
C9 C10 H10 C5 #5 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 N4 8 10 3 10 0 0.000 0.000 0.000 6.000 0.000
N1 N2 #2 C3 #3 S1 8 10 3 16 0 179.994 0.000 0.000 6.000 0.000
N2 C3 #3 N4 #4 C5 10 3 10 37 0 -179.996 0.000 0.000 6.000 0.000
N2 C3 #3 N4 #4 H4 10 3 10 28 0 -0.009 1.291 0.000 3.495 1.291
C3 N2 #2 N1 #1 H11 3 10 8 23 0 -123.050 0.000 0.000 0.000 0.000
C3 N2 #2 N1 #1 H21 3 10 8 23 0 123.045 0.000 0.000 0.000 0.000
C3 N4 #4 C5 #5 C6 3 10 37 37 0 179.995 0.000 0.000 6.000 0.000
C3 N4 #4 C5 #5 C10 3 10 37 37 0 -0.010 0.000 0.000 6.000 0.000
N4 C3 #3 N2 #2 H2 10 3 10 28 0 -179.995 0.000 0.000 3.495 1.291
N4 C5 #5 C6 #6 C7 10 37 37 37 0 179.998 0.000 0.000 7.000 0.000
N4 C5 #5 C6 #6 H6 10 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
N4 C5 #5 C10 #10 C9 10 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
N4 C5 #5 C10 #10 H10 10 37 37 5 0 0.002 0.000 0.000 7.000 0.000
C5 N4 #4 C3 #3 S1 37 10 3 16 0 0.012 0.000 0.000 6.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C5 C10 #10 C9 #9 C8 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C5 C10 #10 C9 #9 H9 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C6 C5 #5 N4 #4 H4 37 37 10 28 0 0.009 0.000 0.000 6.000 0.000
C6 C5 #5 C10 #10 C9 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C6 C5 #5 C10 #10 H10 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 CL1 37 37 37 12 0 -179.998 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C10 C5 #5 N4 #4 H4 37 37 10 28 0 -179.996 0.000 0.000 6.000 0.000
C10 C5 #5 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 CL1 37 37 37 12 0 179.996 0.000 0.000 7.000 0.000
CL1 C8 #8 C7 #7 H7 12 37 37 5 0 0.005 0.000 0.000 7.000 0.000
CL1 C8 #8 C9 #9 H9 12 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
S1 C3 #3 N2 #2 H2 16 3 10 28 0 -0.001 0.000 0.000 6.000 0.000
S1 C3 #3 N4 #4 H4 16 3 10 28 0 179.998 0.000 0.000 6.000 0.000
H11 N1 #1 N2 #2 H2 23 8 10 28 0 56.945 0.000 0.000 0.000 0.000
H21 N1 #1 N2 #2 H2 23 8 10 28 0 -56.961 0.000 0.000 0.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.2910
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
8.528 23.474 44.301 -20.826 -16.237 1.291
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 N1 #1 2.642 4.167 6.119 -1.952 36.888 3.962 0.072
C5 #5 N1 #1 3.982 -0.067 0.105 -0.172 -7.024 4.115 0.069
C5 #5 N2 #2 3.679 -0.027 0.229 -0.256 -3.290 4.055 0.068
C6 #6 N1 #1 4.488 -0.056 0.022 -0.078 8.002 4.115 0.069
C6 #6 N2 #2 4.592 -0.047 0.013 -0.060 4.518 4.055 0.068
C6 #6 C3 #3 3.735 -0.032 0.212 -0.244 -4.935 4.095 0.067
C7 #7 N4 #4 3.685 -0.029 0.224 -0.253 5.471 4.055 0.068
C8 #8 N4 #4 4.213 -0.064 0.041 -0.106 -7.541 4.055 0.068
C8 #8 C5 #5 2.812 3.734 5.517 -1.783 1.802 4.193 0.068
C9 #9 C3 #3 4.583 -0.048 0.015 -0.064 -5.376 4.095 0.067
C9 #9 N4 #4 3.753 -0.045 0.180 -0.225 5.374 4.055 0.068
C9 #9 C6 #6 2.777 4.208 6.136 -1.927 1.982 4.193 0.068
C10 #10 N2 #2 4.522 -0.050 0.016 -0.066 4.587 4.055 0.068
C10 #10 C3 #3 3.190 0.611 1.287 -0.676 -5.765 4.095 0.067
C10 #10 C7 #7 2.791 4.015 5.884 -1.869 1.973 4.193 0.068
CL1 #11 C5 #5 4.531 -0.109 0.043 -0.151 -1.501 4.142 0.136
CL1 #11 C6 #6 3.995 -0.130 0.216 -0.346 1.635 4.142 0.136
CL1 #11 C10 #10 4.003 -0.131 0.210 -0.341 1.631 4.142 0.136
S1 #12 N1 #1 3.947 -0.023 0.486 -0.509 17.262 4.401 0.125
S1 #12 C5 #5 3.471 1.180 2.476 -1.296 -3.145 4.459 0.128
S1 #12 C6 #6 4.843 -0.105 0.044 -0.149 3.868 4.459 0.128
S1 #12 C9 #9 4.752 -0.112 0.056 -0.168 3.942 4.459 0.128
S1 #12 C10 #10 3.418 1.480 2.913 -1.432 5.458 4.459 0.128
H11 #13 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033
H21 #14 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033
H2 #15 S1 #12 2.675 -0.016 0.081 -0.097 -12.851 2.912 0.028
H2 #15 H11 #13 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022
H2 #15 H21 #14 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022
H4 #16 N1 #1 1.999 0.252 0.465 -0.213 -43.718 2.657 0.017
H4 #16 N2 #2 2.232 0.020 0.114 -0.094 -17.002 2.602 0.017
H4 #16 C6 #6 2.506 0.617 1.071 -0.454 -5.408 3.403 0.031
H4 #16 C10 #10 3.366 -0.031 0.036 -0.067 -4.046 3.403 0.031
H4 #16 H11 #13 2.713 -0.020 0.013 -0.034 16.008 2.614 0.022
H4 #16 H21 #14 2.713 -0.020 0.013 -0.034 16.008 2.614 0.022
H6 #17 N4 #4 2.594 0.673 1.136 -0.463 -7.729 3.563 0.030
H6 #17 C8 #8 3.385 -0.002 0.101 -0.103 1.925 3.793 0.025
H6 #17 C9 #9 3.865 -0.024 0.019 -0.043 -1.909 3.793 0.025
H6 #17 C10 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H6 #17 H4 #16 2.264 0.098 0.263 -0.165 7.963 2.792 0.021
H7 #18 C5 #5 3.421 -0.007 0.089 -0.096 1.259 3.793 0.025
H7 #18 C9 #9 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H7 #18 C10 #10 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #18 CL1 #11 2.855 0.581 1.157 -0.577 -2.276 3.713 0.053
H7 #18 H6 #17 2.455 0.068 0.217 -0.149 2.237 2.970 0.022
H9 #19 C5 #5 3.408 -0.005 0.093 -0.099 1.264 3.793 0.025
H9 #19 C6 #6 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025
H9 #19 C7 #7 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H9 #19 CL1 #11 2.856 0.579 1.155 -0.576 -2.276 3.713 0.053
H10 #20 C3 #3 3.013 0.081 0.266 -0.185 8.131 3.633 0.027
H10 #20 N4 #4 2.801 0.236 0.520 -0.283 -7.169 3.563 0.030
H10 #20 C6 #6 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #20 C7 #7 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025
H10 #20 C8 #8 3.378 -0.001 0.104 -0.105 1.929 3.793 0.025
H10 #20 S1 #12 2.711 2.744 3.940 -1.196 -6.856 4.159 0.038
H10 #20 H9 #19 2.425 0.088 0.248 -0.161 2.264 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SODIUM HYDROGEN ALPHA-KETOGLUTARATE 981051408
New Structure Name/Conformational Index: COTPEG
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2CM O2 #2 O2CM O3 #3 O=CR O4 #4 O=CO
O5 #5 OC=O C1 #6 CO2M C2 #7 C=OR C3 #8 CR
C4 #9 CR C5 #10 COO H5 #11 HOCO H31 #12 HC
H32 #13 HC H41 #14 HC H42 #15 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 O3 #3 7 O4 #4 7
O5 #5 6 C1 #6 41 C2 #7 3 C3 #8 1
C4 #9 1 C5 #10 3 H5 #11 24 H31 #12 5
H32 #13 5 H41 #14 5 H42 #15 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -0.500 O2 #2 -0.500 O3 #3 0.000 O4 #4 0.000
O5 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 H5 #11 0.000 H31 #12 0.000
H32 #13 0.000 H41 #14 0.000 H42 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.900 O2 #2 -0.900 O3 #3 -0.570 O4 #4 -0.570
O5 #5 -0.650 C1 #6 0.947 C2 #7 0.362 C3 #8 0.061
C4 #9 0.061 C5 #10 0.659 H5 #11 0.500 H31 #12 0.000
H32 #13 0.000 H41 #14 0.000 H42 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 43.95150
Bond Stretching 1.24289
Angle Bending 4.40473
Out-of-Plane Bending 0.00000
Stretch-Bend 0.50556
Bond Torsion
Rotatable Bonds -0.94255
Ring Bonds 0.00000
Total Torsion -0.94255
Nonbonded
vdW Repulsion 16.41064
vdW Attraction -9.77172
Net vdW 6.63893
Electrostatic 32.10195
RMS gradient = 2.36E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #6 32 41 0 1.270 1.261 0.009 0.060 9.756
O2 #2 C1 #6 32 41 0 1.273 1.261 0.012 0.096 9.756
O3 #3 C2 #7 7 3 0 1.232 1.222 0.010 0.098 12.950
O4 #4 C5 #10 7 3 0 1.219 1.222 -0.003 0.010 12.950
O5 #5 C5 #10 6 3 0 1.350 1.355 -0.005 0.009 5.801
O5 #5 H5 #11 6 24 0 0.979 0.981 -0.002 0.002 7.403
C1 #6 C2 #7 41 3 0 1.535 1.482 0.053 0.768 4.286
C2 #7 C3 #8 3 1 0 1.511 1.492 0.019 0.102 4.190
C3 #8 C4 #9 1 1 0 1.523 1.508 0.015 0.064 4.258
C3 #8 H31 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #8 H32 #13 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #9 C5 #10 1 3 0 1.500 1.492 0.008 0.020 4.190
C4 #9 H41 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #9 H42 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.2429
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C5 O5 #5 H5 3 6 24 0 103.021 111.948 -8.927 1.082 0.583
O1 C1 #6 O2 32 41 32 0 126.792 130.600 -3.808 0.385 1.181
O1 C1 #6 C2 32 41 3 0 118.217 114.810 3.407 0.301 1.210
O2 C1 #6 C2 32 41 3 0 114.990 114.810 0.180 0.001 1.210
O3 C2 #7 C1 7 3 41 0 118.321 112.087 6.234 1.044 1.281
O3 C2 #7 C3 7 3 1 0 123.628 124.410 -0.782 0.013 0.938
C1 C2 #7 C3 41 3 1 0 118.051 116.681 1.370 0.037 0.897
C2 C3 #8 C4 3 1 1 0 111.058 107.517 3.541 0.208 0.777
C2 C3 #8 H31 3 1 5 0 108.555 108.385 0.170 0.000 0.650
C2 C3 #8 H32 3 1 5 0 108.560 108.385 0.175 0.000 0.650
C4 C3 #8 H31 1 1 5 0 110.074 110.549 -0.475 0.003 0.636
C4 C3 #8 H32 1 1 5 0 110.079 110.549 -0.470 0.003 0.636
H31 C3 #8 H32 5 1 5 0 108.451 108.836 -0.385 0.002 0.516
C3 C4 #9 C5 1 1 3 0 111.777 107.517 4.260 0.300 0.777
C3 C4 #9 H41 1 1 5 0 110.007 110.549 -0.542 0.004 0.636
C3 C4 #9 H42 1 1 5 0 110.007 110.549 -0.542 0.004 0.636
C5 C4 #9 H41 3 1 5 0 108.195 108.385 -0.190 0.001 0.650
C5 C4 #9 H42 3 1 5 0 108.190 108.385 -0.195 0.001 0.650
H41 C4 #9 H42 5 1 5 0 108.581 108.836 -0.255 0.001 0.516
O4 C5 #10 O5 7 3 6 0 119.672 124.425 -4.753 0.591 1.155
O4 C5 #10 C4 7 3 1 0 128.343 124.410 3.933 0.309 0.938
O5 C5 #10 C4 6 3 1 0 111.985 109.716 2.269 0.116 1.043
TOTAL ANGLE STRAIN ENERGY = 4.4047
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C5 O5 #5 H5 3 6 24 0 103.021 -8.927 -0.005 0.023 0.215
H5 O5 #5 C5 24 6 3 0 103.021 -8.927 -0.002 0.003 0.064
O1 C1 #6 O2 32 41 32 0 126.792 -3.808 0.009 -0.058 0.652
O2 C1 #6 O1 32 41 32 0 126.792 -3.808 0.012 -0.074 0.652
O1 C1 #6 C2 32 41 3 0 118.217 3.407 0.009 0.024 0.300
C2 C1 #6 O1 3 41 32 0 118.217 3.407 0.053 0.135 0.300
O2 C1 #6 C2 32 41 3 0 114.990 0.180 0.012 0.002 0.300
C2 C1 #6 O2 3 41 32 0 114.990 0.180 0.053 0.007 0.300
O3 C2 #7 C1 7 3 41 0 118.321 6.234 0.010 0.049 0.300
C1 C2 #7 O3 41 3 7 0 118.321 6.234 0.053 0.247 0.300
O3 C2 #7 C3 7 3 1 0 123.628 -0.782 0.010 -0.017 0.856
C3 C2 #7 O3 1 3 7 0 123.628 -0.782 0.019 -0.006 0.154
C1 C2 #7 C3 41 3 1 0 118.051 1.370 0.053 0.054 0.300
C3 C2 #7 C1 1 3 41 0 118.051 1.370 0.019 0.019 0.300
C2 C3 #8 C4 3 1 1 0 111.058 3.541 0.019 0.015 0.092
C4 C3 #8 C2 1 1 3 0 111.058 3.541 0.015 0.028 0.211
C2 C3 #8 H31 3 1 5 0 108.555 0.170 0.019 0.001 0.157
H31 C3 #8 C2 5 1 3 0 108.555 0.170 0.003 0.000 0.115
C2 C3 #8 H32 3 1 5 0 108.560 0.175 0.019 0.001 0.157
H32 C3 #8 C2 5 1 3 0 108.560 0.175 0.003 0.000 0.115
C4 C3 #8 H31 1 1 5 0 110.074 -0.475 0.015 -0.004 0.227
H31 C3 #8 C4 5 1 1 0 110.074 -0.475 0.003 0.000 0.070
C4 C3 #8 H32 1 1 5 0 110.079 -0.470 0.015 -0.004 0.227
H32 C3 #8 C4 5 1 1 0 110.079 -0.470 0.003 0.000 0.070
H31 C3 #8 H32 5 1 5 0 108.451 -0.385 0.003 0.000 0.115
H32 C3 #8 H31 5 1 5 0 108.451 -0.385 0.003 0.000 0.115
C3 C4 #9 C5 1 1 3 0 111.777 4.260 0.015 0.033 0.211
C5 C4 #9 C3 3 1 1 0 111.777 4.260 0.008 0.008 0.092
C3 C4 #9 H41 1 1 5 0 110.007 -0.542 0.015 -0.005 0.227
H41 C4 #9 C3 5 1 1 0 110.007 -0.542 0.003 0.000 0.070
C3 C4 #9 H42 1 1 5 0 110.007 -0.542 0.015 -0.005 0.227
H42 C4 #9 C3 5 1 1 0 110.007 -0.542 0.003 0.000 0.070
C5 C4 #9 H41 3 1 5 0 108.195 -0.190 0.008 -0.001 0.157
H41 C4 #9 C5 5 1 3 0 108.195 -0.190 0.003 0.000 0.115
C5 C4 #9 H42 3 1 5 0 108.190 -0.195 0.008 -0.001 0.157
H42 C4 #9 C5 5 1 3 0 108.190 -0.195 0.003 0.000 0.115
H41 C4 #9 H42 5 1 5 0 108.581 -0.255 0.003 0.000 0.115
H42 C4 #9 H41 5 1 5 0 108.581 -0.255 0.003 0.000 0.115
O4 C5 #10 O5 7 3 6 0 119.672 -4.753 -0.003 0.023 0.578
O5 C5 #10 O4 6 3 7 0 119.672 -4.753 -0.005 0.028 0.494
O4 C5 #10 C4 7 3 1 0 128.343 3.933 -0.003 -0.028 0.856
C4 C5 #10 O4 1 3 7 0 128.343 3.933 0.008 0.013 0.154
O5 C5 #10 C4 6 3 1 0 111.985 2.269 -0.005 -0.020 0.732
C4 C5 #10 O5 1 3 6 0 111.985 2.269 0.008 0.016 0.338
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5056
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #7 32 41 32 3 0.000 0.000 0.180
O1 C1 C2 O2 #2 32 41 3 32 0.000 0.000 0.180
O2 C1 C2 O1 #1 32 41 3 32 0.000 0.000 0.180
O3 C2 C1 C3 #8 7 3 41 1 0.000 0.000 0.134
O3 C2 C3 C1 #6 7 3 1 41 0.000 0.000 0.134
C1 C2 C3 O3 #3 41 3 1 7 0.000 0.000 0.134
O4 C5 O5 C4 #9 7 3 6 1 0.000 0.000 0.141
O4 C5 C4 O5 #5 7 3 1 6 0.000 0.000 0.141
O5 C5 C4 O4 #4 6 3 1 7 0.000 0.000 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #6 C2 #7 O3 32 41 3 7 0 0.000 0.000 0.000 1.800 0.000
O1 C1 #6 C2 #7 C3 32 41 3 1 0 -179.994 0.000 0.000 1.800 0.000
O2 C1 #6 C2 #7 O3 32 41 3 7 0 179.994 0.000 0.000 1.800 0.000
O2 C1 #6 C2 #7 C3 32 41 3 1 0 -0.001 0.000 0.000 1.800 0.000
O3 C2 #7 C3 #8 C4 7 3 1 1 0 0.007 1.150 0.825 0.139 0.325
O3 C2 #7 C3 #8 H31 7 3 1 5 0 121.151 -0.564 0.659 -1.407 0.308
O3 C2 #7 C3 #8 H32 7 3 1 5 0 -121.148 -0.564 0.659 -1.407 0.308
O4 C5 #10 O5 #5 H5 7 3 6 24 0 -0.002 1.604 1.662 6.152 -0.058
O4 C5 #10 C4 #9 C3 7 3 1 1 0 0.003 1.150 0.825 0.139 0.325
O4 C5 #10 C4 #9 H41 7 3 1 5 0 -121.271 -0.562 0.659 -1.407 0.308
O4 C5 #10 C4 #9 H42 7 3 1 5 0 121.273 -0.562 0.659 -1.407 0.308
O5 C5 #10 C4 #9 C3 6 3 1 1 0 179.999 0.000 -0.117 -0.333 0.202
O5 C5 #10 C4 #9 H41 6 3 1 5 0 58.725 -0.455 0.000 -0.624 0.330
O5 C5 #10 C4 #9 H42 6 3 1 5 0 -58.731 -0.456 0.000 -0.624 0.330
C1 C2 #7 C3 #8 C4 41 3 1 1 0 -179.999 0.000 0.000 0.400 0.300
C1 C2 #7 C3 #8 H31 41 3 1 5 0 -58.855 0.293 0.000 0.400 0.300
C1 C2 #7 C3 #8 H32 41 3 1 5 0 58.846 0.293 0.000 0.400 0.300
C2 C3 #8 C4 #9 C5 3 1 1 3 0 179.995 0.000 0.443 0.000 -1.140
C2 C3 #8 C4 #9 H41 3 1 1 5 0 -59.787 -0.149 -0.256 0.058 0.000
C2 C3 #8 C4 #9 H42 3 1 1 5 0 59.782 -0.149 -0.256 0.058 0.000
C4 C5 #10 O5 #5 H5 1 3 6 24 0 -179.998 0.000 -1.166 5.078 -0.545
C5 C4 #9 C3 #8 H31 3 1 1 5 0 59.747 -0.149 -0.256 0.058 0.000
C5 C4 #9 C3 #8 H32 3 1 1 5 0 -59.748 -0.149 -0.256 0.058 0.000
H31 C3 #8 C4 #9 H41 5 1 1 5 0 179.966 0.000 0.284 -1.386 0.314
H31 C3 #8 C4 #9 H42 5 1 1 5 0 -60.465 -0.837 0.284 -1.386 0.314
H32 C3 #8 C4 #9 H41 5 1 1 5 0 60.470 -0.837 0.284 -1.386 0.314
H32 C3 #8 C4 #9 H42 5 1 1 5 0 -179.961 0.000 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -0.9425
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
37.798 6.639 16.411 -9.772 32.102 -0.943
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 2.720 0.915 1.780 -0.865 46.124 3.559 0.076
O3 #3 O2 #2 3.474 -0.074 0.103 -0.177 36.253 3.559 0.076
C2 #7 O4 #4 4.354 -0.041 0.010 -0.051 -15.558 3.776 0.066
C3 #8 O1 #1 3.757 -0.069 0.079 -0.147 -3.592 3.795 0.069
C3 #8 O2 #2 2.789 1.395 2.408 -1.014 -4.817 3.795 0.069
C3 #8 O4 #4 2.858 0.824 1.593 -0.769 -2.978 3.747 0.067
C3 #8 O5 #5 3.704 -0.067 0.085 -0.153 -2.631 3.771 0.068
C4 #9 O2 #2 4.294 -0.048 0.014 -0.061 -4.197 3.795 0.069
C4 #9 O3 #3 2.769 1.254 2.196 -0.943 -3.072 3.747 0.067
C4 #9 C1 #6 3.928 -0.068 0.075 -0.143 3.617 3.961 0.068
C5 #10 O3 #3 4.261 -0.046 0.014 -0.059 -28.937 3.776 0.066
C5 #10 C2 #7 3.838 -0.064 0.109 -0.173 15.280 3.984 0.068
H5 #11 O4 #4 2.177 -0.001 0.080 -0.081 -31.877 2.443 0.019
H5 #11 C4 #9 3.170 -0.032 0.050 -0.082 2.359 3.276 0.033
H31 #12 O2 #2 2.730 0.162 0.432 -0.270 0.000 3.368 0.034
H31 #12 O3 #3 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036
H31 #12 O4 #4 2.817 0.040 0.235 -0.195 0.000 3.280 0.036
H31 #12 C1 #6 2.850 0.226 0.491 -0.265 0.000 3.633 0.027
H31 #12 C5 #10 2.754 0.371 0.701 -0.330 0.000 3.633 0.027
H32 #13 O2 #2 2.730 0.162 0.432 -0.270 0.000 3.368 0.034
H32 #13 O3 #3 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036
H32 #13 O4 #4 2.817 0.040 0.234 -0.195 0.000 3.280 0.036
H32 #13 C1 #6 2.850 0.226 0.491 -0.265 0.000 3.633 0.027
H32 #13 C5 #10 2.754 0.371 0.701 -0.330 0.000 3.633 0.027
H41 #14 O3 #3 2.716 0.110 0.357 -0.246 0.000 3.280 0.036
H41 #14 O4 #4 3.128 -0.033 0.066 -0.099 0.000 3.280 0.036
H41 #14 O5 #5 2.610 0.287 0.626 -0.340 0.000 3.325 0.035
H41 #14 C2 #7 2.747 0.385 0.721 -0.336 0.000 3.633 0.027
H41 #14 H31 #12 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H41 #14 H32 #13 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H42 #15 O3 #3 2.716 0.110 0.357 -0.246 0.000 3.280 0.036
H42 #15 O4 #4 3.128 -0.033 0.066 -0.099 0.000 3.280 0.036
H42 #15 O5 #5 2.610 0.287 0.626 -0.340 0.000 3.325 0.035
H42 #15 C2 #7 2.747 0.385 0.721 -0.336 0.000 3.633 0.027
H42 #15 H31 #12 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H42 #15 H32 #13 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-(PHENYL-BETA-AZOXY)-PYRIDINE-N-OXIDE 981051408
New Structure Name/Conformational Index: COTRIM
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O11 #1 OXN O21 #2 OXN N11 #3 NPOX N21 #4 N2OX
N31 #5 N=N C21 #6 CB C31 #7 CB C41 #8 CB
C51 #9 CB C61 #10 CB C71 #11 CB C81 #12 CB
C91 #13 CB C101 #14 CB C111 #15 CB C121 #16 CB
H21 #17 HC H31 #18 HC H51 #19 HC H61 #20 HC
H81 #21 HC H91 #22 HC H101 #23 HC H111 #24 HC
H121 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O11 #1 32 O21 #2 32 N11 #3 69 N21 #4 67
N31 #5 9 C21 #6 37 C31 #7 37 C41 #8 37
C51 #9 37 C61 #10 37 C71 #11 37 C81 #12 37
C91 #13 37 C101 #14 37 C111 #15 37 C121 #16 37
H21 #17 5 H31 #18 5 H51 #19 5 H61 #20 5
H81 #21 5 H91 #22 5 H101 #23 5 H111 #24 5
H121 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O11 #1 0.000 O21 #2 0.000 N11 #3 0.000 N21 #4 0.000
N31 #5 0.000 C21 #6 0.000 C31 #7 0.000 C41 #8 0.000
C51 #9 0.000 C61 #10 0.000 C71 #11 0.000 C81 #12 0.000
C91 #13 0.000 C101 #14 0.000 C111 #15 0.000 C121 #16 0.000
H21 #17 0.000 H31 #18 0.000 H51 #19 0.000 H61 #20 0.000
H81 #21 0.000 H91 #22 0.000 H101 #23 0.000 H111 #24 0.000
H121 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O11 #1 -0.750 O21 #2 -0.633 N11 #3 0.571 N21 #4 0.868
N31 #5 -0.386 C21 #6 -0.060 C31 #7 -0.150 C41 #8 -0.028
C51 #9 -0.150 C61 #10 -0.060 C71 #11 0.179 C81 #12 -0.150
C91 #13 -0.150 C101 #14 -0.150 C111 #15 -0.150 C121 #16 -0.150
H21 #17 0.150 H31 #18 0.150 H51 #19 0.150 H61 #20 0.150
H81 #21 0.150 H91 #22 0.150 H101 #23 0.150 H111 #24 0.150
H121 #25 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.34355
Bond Stretching 3.69785
Angle Bending 4.07416
Out-of-Plane Bending 0.01827
Stretch-Bend 0.01936
Bond Torsion
Rotatable Bonds 3.59708
Ring Bonds 0.05343
Total Torsion 3.65052
Nonbonded
vdW Repulsion 63.20609
vdW Attraction -28.13097
Net vdW 35.07512
Electrostatic -0.19172
RMS gradient = 3.65E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O11 #1 N11 #3 32 69 0 1.266 1.261 0.005 0.012 6.098
O21 #2 N21 #4 32 67 0 1.278 1.269 0.009 0.047 7.926
N11 #3 C21 #6 69 37 0 1.384 1.352 0.032 0.367 5.396
N11 #3 C61 #10 69 37 0 1.385 1.352 0.033 0.397 5.396
N21 #4 N31 #5 67 9 0 1.275 1.258 0.017 0.129 6.752
N21 #4 C41 #8 67 37 1 1.475 1.430 0.045 0.617 4.725
N31 #5 C71 #11 9 37 1 1.403 1.393 0.010 0.043 5.529
C21 #6 C31 #7 37 37 0 1.396 1.374 0.022 0.183 5.573
C21 #6 H21 #17 37 5 0 1.080 1.084 -0.004 0.008 5.306
C31 #7 C41 #8 37 37 0 1.400 1.374 0.026 0.249 5.573
C31 #7 H31 #18 37 5 0 1.089 1.084 0.005 0.008 5.306
C41 #8 C51 #9 37 37 0 1.400 1.374 0.026 0.248 5.573
C51 #9 C61 #10 37 37 0 1.396 1.374 0.022 0.193 5.573
C51 #9 H51 #19 37 5 0 1.087 1.084 0.003 0.004 5.306
C61 #10 H61 #20 37 5 0 1.080 1.084 -0.004 0.007 5.306
C71 #11 C81 #12 37 37 0 1.399 1.374 0.025 0.236 5.573
C71 #11 C121 #16 37 37 0 1.399 1.374 0.025 0.237 5.573
C81 #12 C91 #13 37 37 0 1.396 1.374 0.022 0.194 5.573
C81 #12 H81 #21 37 5 0 1.086 1.084 0.002 0.002 5.306
C91 #13 C101 #14 37 37 0 1.394 1.374 0.020 0.155 5.573
C91 #13 H91 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C101 #14 C111 #15 37 37 0 1.394 1.374 0.020 0.154 5.573
C101 #14 H101 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C111 #15 C121 #16 37 37 0 1.396 1.374 0.022 0.192 5.573
C111 #15 H111 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C121 #16 H121 #25 37 5 0 1.087 1.084 0.003 0.003 5.306
TOTAL BOND STRAIN ENERGY = 3.6978
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O11 N11 #3 C21 32 69 37 0 120.911 121.777 -0.866 0.019 1.123
O11 N11 #3 C61 32 69 37 0 120.742 121.777 -1.035 0.027 1.123
C21 N11 #3 C61 37 69 37 0 118.347 116.447 1.900 0.096 1.223
O21 N21 #4 N31 32 67 9 0 125.537 125.531 0.006 0.000 1.325
O21 N21 #4 C41 32 67 37 1 118.535 120.019 -1.484 0.060 1.240
N31 N21 #4 C41 9 67 37 1 115.928 115.979 -0.051 0.000 1.186
N21 N31 #5 C71 67 9 37 1 117.712 111.871 5.841 0.930 1.296
N11 C21 #6 C31 69 37 37 0 121.551 116.778 4.773 0.421 0.872
N11 C21 #6 H21 69 37 5 0 113.431 111.638 1.793 0.055 0.794
C31 C21 #6 H21 37 37 5 0 125.018 120.571 4.447 0.237 0.563
C21 C31 #7 C41 37 37 37 0 119.588 119.977 -0.389 0.002 0.669
C21 C31 #7 H31 37 37 5 0 119.225 120.571 -1.346 0.023 0.563
C41 C31 #7 H31 37 37 5 0 121.187 120.571 0.616 0.005 0.563
N21 C41 #8 C31 67 37 37 1 119.284 114.980 4.304 0.419 1.064
N21 C41 #8 C51 67 37 37 1 121.284 114.980 6.304 0.886 1.064
C31 C41 #8 C51 37 37 37 0 119.432 119.977 -0.545 0.004 0.669
C41 C51 #9 C61 37 37 37 0 119.359 119.977 -0.618 0.006 0.669
C41 C51 #9 H51 37 37 5 0 121.886 120.571 1.315 0.021 0.563
C61 C51 #9 H51 37 37 5 0 118.754 120.571 -1.817 0.041 0.563
N11 C61 #10 C51 69 37 37 0 121.723 116.778 4.945 0.451 0.872
N11 C61 #10 H61 69 37 5 0 113.257 111.638 1.619 0.045 0.794
C51 C61 #10 H61 37 37 5 0 125.020 120.571 4.449 0.237 0.563
N31 C71 #11 C81 9 37 37 1 120.370 121.003 -0.633 0.009 0.974
N31 C71 #11 C121 9 37 37 1 120.369 121.003 -0.634 0.009 0.974
C81 C71 #11 C121 37 37 37 0 119.182 119.977 -0.795 0.009 0.669
C71 C81 #12 C91 37 37 37 0 120.435 119.977 0.458 0.003 0.669
C71 C81 #12 H81 37 37 5 0 120.037 120.571 -0.534 0.004 0.563
C91 C81 #12 H81 37 37 5 0 119.527 120.571 -1.044 0.014 0.563
C81 C91 #13 C101 37 37 37 0 119.968 119.977 -0.009 0.000 0.669
C81 C91 #13 H91 37 37 5 0 119.998 120.571 -0.573 0.004 0.563
C101 C91 #13 H91 37 37 5 0 120.035 120.571 -0.536 0.004 0.563
C91 C101 #14 C111 37 37 37 0 119.998 119.977 0.021 0.000 0.669
C91 C101 #14 H101 37 37 5 0 119.997 120.571 -0.574 0.004 0.563
C111 C101 #14 H101 37 37 5 0 120.005 120.571 -0.566 0.004 0.563
C101 C111 #15 C121 37 37 37 0 119.969 119.977 -0.008 0.000 0.669
C101 C111 #15 H111 37 37 5 0 120.031 120.571 -0.540 0.004 0.563
C121 C111 #15 H111 37 37 5 0 120.000 120.571 -0.571 0.004 0.563
C71 C121 #16 C111 37 37 37 0 120.437 119.977 0.460 0.003 0.669
C71 C121 #16 H121 37 37 5 0 120.035 120.571 -0.536 0.004 0.563
C111 C121 #16 H121 37 37 5 0 119.527 120.571 -1.044 0.014 0.563
TOTAL ANGLE STRAIN ENERGY = 4.0742
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O11 N11 #3 C21 32 69 37 0 120.911 -0.866 0.005 -0.011 1.018
C21 N11 #3 O11 37 69 32 0 120.911 -0.866 0.032 -0.029 0.418
O11 N11 #3 C61 32 69 37 0 120.742 -1.035 0.005 -0.014 1.018
C61 N11 #3 O11 37 69 32 0 120.742 -1.035 0.033 -0.036 0.418
C21 N11 #3 C61 37 69 37 0 118.347 1.900 0.032 -0.026 -0.169
C61 N11 #3 C21 37 69 37 0 118.347 1.900 0.033 -0.027 -0.169
O21 N21 #4 N31 32 67 9 0 125.537 0.006 0.009 0.000 0.300
N31 N21 #4 O21 9 67 32 0 125.537 0.006 0.017 0.000 0.300
O21 N21 #4 C41 32 67 37 2 118.535 -1.484 0.009 -0.010 0.300
C41 N21 #4 O21 37 67 32 2 118.535 -1.484 0.045 -0.050 0.300
N31 N21 #4 C41 9 67 37 2 115.928 -0.051 0.017 -0.001 0.300
C41 N21 #4 N31 37 67 9 2 115.928 -0.051 0.045 -0.002 0.300
N21 N31 #5 C71 67 9 37 1 117.712 5.841 0.017 0.073 0.300
C71 N31 #5 N21 37 9 67 1 117.712 5.841 0.010 0.046 0.300
N11 C21 #6 C31 69 37 37 0 121.551 4.773 0.032 -0.211 -0.555
C31 C21 #6 N11 37 37 69 0 121.551 4.773 0.022 -0.064 -0.244
N11 C21 #6 H21 69 37 5 0 113.431 1.793 0.032 0.056 0.391
H21 C21 #6 N11 5 37 69 0 113.431 1.793 -0.004 -0.006 0.273
C31 C21 #6 H21 37 37 5 0 125.018 4.447 0.022 0.061 0.250
H21 C21 #6 C31 5 37 37 0 125.018 4.447 -0.004 -0.014 0.279
C21 C31 #7 C41 37 37 37 0 119.588 -0.389 0.022 0.009 -0.411
C41 C31 #7 C21 37 37 37 0 119.588 -0.389 0.026 0.010 -0.411
C21 C31 #7 H31 37 37 5 0 119.225 -1.346 0.022 -0.018 0.250
H31 C31 #7 C21 5 37 37 0 119.225 -1.346 0.005 -0.004 0.279
C41 C31 #7 H31 37 37 5 0 121.187 0.616 0.026 0.010 0.250
H31 C31 #7 C41 5 37 37 0 121.187 0.616 0.005 0.002 0.279
N21 C41 #8 C31 67 37 37 2 119.284 4.304 0.045 0.144 0.300
C31 C41 #8 N21 37 37 67 2 119.284 4.304 0.026 0.083 0.300
N21 C41 #8 C51 67 37 37 2 121.284 6.304 0.045 0.211 0.300
C51 C41 #8 N21 37 37 67 2 121.284 6.304 0.026 0.121 0.300
C31 C41 #8 C51 37 37 37 0 119.432 -0.545 0.026 0.014 -0.411
C51 C41 #8 C31 37 37 37 0 119.432 -0.545 0.026 0.014 -0.411
C41 C51 #9 C61 37 37 37 0 119.359 -0.618 0.026 0.016 -0.411
C61 C51 #9 C41 37 37 37 0 119.359 -0.618 0.022 0.014 -0.411
C41 C51 #9 H51 37 37 5 0 121.886 1.315 0.026 0.021 0.250
H51 C51 #9 C41 5 37 37 0 121.886 1.315 0.003 0.003 0.279
C61 C51 #9 H51 37 37 5 0 118.754 -1.817 0.022 -0.026 0.250
H51 C51 #9 C61 5 37 37 0 118.754 -1.817 0.003 -0.004 0.279
N11 C61 #10 C51 69 37 37 0 121.723 4.945 0.033 -0.228 -0.555
C51 C61 #10 N11 37 37 69 0 121.723 4.945 0.022 -0.068 -0.244
N11 C61 #10 H61 69 37 5 0 113.257 1.619 0.033 0.053 0.391
H61 C61 #10 N11 5 37 69 0 113.257 1.619 -0.004 -0.005 0.273
C51 C61 #10 H61 37 37 5 0 125.020 4.449 0.022 0.063 0.250
H61 C61 #10 C51 5 37 37 0 125.020 4.449 -0.004 -0.013 0.279
N31 C71 #11 C81 9 37 37 1 120.370 -0.633 0.010 -0.005 0.300
C81 C71 #11 N31 37 37 9 1 120.370 -0.633 0.025 -0.012 0.300
N31 C71 #11 C121 9 37 37 1 120.369 -0.634 0.010 -0.005 0.300
C121 C71 #11 N31 37 37 9 1 120.369 -0.634 0.025 -0.012 0.300
C81 C71 #11 C121 37 37 37 0 119.182 -0.795 0.025 0.020 -0.411
C121 C71 #11 C81 37 37 37 0 119.182 -0.795 0.025 0.020 -0.411
C71 C81 #12 C91 37 37 37 0 120.435 0.458 0.025 -0.012 -0.411
C91 C81 #12 C71 37 37 37 0 120.435 0.458 0.022 -0.011 -0.411
C71 C81 #12 H81 37 37 5 0 120.037 -0.534 0.025 -0.008 0.250
H81 C81 #12 C71 5 37 37 0 120.037 -0.534 0.002 -0.001 0.279
C91 C81 #12 H81 37 37 5 0 119.527 -1.044 0.022 -0.015 0.250
H81 C81 #12 C91 5 37 37 0 119.527 -1.044 0.002 -0.002 0.279
C81 C91 #13 C101 37 37 37 0 119.968 -0.009 0.022 0.000 -0.411
C101 C91 #13 C81 37 37 37 0 119.968 -0.009 0.020 0.000 -0.411
C81 C91 #13 H91 37 37 5 0 119.998 -0.573 0.022 -0.008 0.250
H91 C91 #13 C81 5 37 37 0 119.998 -0.573 0.003 -0.001 0.279
C101 C91 #13 H91 37 37 5 0 120.035 -0.536 0.020 -0.007 0.250
H91 C91 #13 C101 5 37 37 0 120.035 -0.536 0.003 -0.001 0.279
C91 C101 #14 C111 37 37 37 0 119.998 0.021 0.020 0.000 -0.411
C111 C101 #14 C91 37 37 37 0 119.998 0.021 0.020 0.000 -0.411
C91 C101 #14 H101 37 37 5 0 119.997 -0.574 0.020 -0.007 0.250
H101 C101 #14 C91 5 37 37 0 119.997 -0.574 0.003 -0.001 0.279
C111 C101 #14 H101 37 37 5 0 120.005 -0.566 0.020 -0.007 0.250
H101 C101 #14 C111 5 37 37 0 120.005 -0.566 0.003 -0.001 0.279
C101 C111 #15 C121 37 37 37 0 119.969 -0.008 0.020 0.000 -0.411
C121 C111 #15 C101 37 37 37 0 119.969 -0.008 0.022 0.000 -0.411
C101 C111 #15 H111 37 37 5 0 120.031 -0.540 0.020 -0.007 0.250
H111 C111 #15 C101 5 37 37 0 120.031 -0.540 0.003 -0.001 0.279
C121 C111 #15 H111 37 37 5 0 120.000 -0.571 0.022 -0.008 0.250
H111 C111 #15 C121 5 37 37 0 120.000 -0.571 0.003 -0.001 0.279
C71 C121 #16 C111 37 37 37 0 120.437 0.460 0.025 -0.012 -0.411
C111 C121 #16 C71 37 37 37 0 120.437 0.460 0.022 -0.011 -0.411
C71 C121 #16 H121 37 37 5 0 120.035 -0.536 0.025 -0.008 0.250
H121 C121 #16 C71 5 37 37 0 120.035 -0.536 0.003 -0.001 0.279
C111 C121 #16 H121 37 37 5 0 119.527 -1.044 0.022 -0.015 0.250
H121 C121 #16 C111 5 37 37 0 119.527 -1.044 0.003 -0.002 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0194
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O11 N11 C21 C61 #10 32 69 37 37 0.000 0.000 0.067
O11 N11 C61 C21 #6 32 69 37 37 0.000 0.000 0.067
C21 N11 C61 O11 #1 37 69 37 32 0.000 0.000 0.067
O21 N21 N31 C41 #8 32 67 9 37 0.000 0.000 0.070
O21 N21 C41 N31 #5 32 67 37 9 0.000 0.000 0.070
N31 N21 C41 O21 #2 9 67 37 32 0.000 0.000 0.070
N11 C21 C31 H21 #17 69 37 37 5 0.000 0.000 0.016
N11 C21 H21 C31 #7 69 37 5 37 0.000 0.000 0.016
C31 C21 H21 N11 #3 37 37 5 69 0.000 0.000 0.016
C21 C31 C41 H31 #18 37 37 37 5 0.000 0.000 0.015
C21 C31 H31 C41 #8 37 37 5 37 0.000 0.000 0.015
C41 C31 H31 C21 #6 37 37 5 37 0.000 0.000 0.015
N21 C41 C31 C51 #9 67 37 37 37 0.000 0.000 0.035
N21 C41 C51 C31 #7 67 37 37 37 0.000 0.000 0.035
C31 C41 C51 N21 #4 37 37 37 67 0.000 0.000 0.035
C41 C51 C61 H51 #19 37 37 37 5 0.000 0.000 0.015
C41 C51 H51 C61 #10 37 37 5 37 0.000 0.000 0.015
C61 C51 H51 C41 #8 37 37 5 37 0.000 0.000 0.015
N11 C61 C51 H61 #20 69 37 37 5 0.000 0.000 0.016
N11 C61 H61 C51 #9 69 37 5 37 0.000 0.000 0.016
C51 C61 H61 N11 #3 37 37 5 69 0.000 0.000 0.016
N31 C71 C81 C121 #16 9 37 37 37 2.813 0.006 0.035
N31 C71 C121 C81 #12 9 37 37 37 -2.813 0.006 0.035
C81 C71 C121 N31 #5 37 37 37 9 2.780 0.006 0.035
C71 C81 C91 H81 #21 37 37 37 5 0.303 0.000 0.015
C71 C81 H81 C91 #13 37 37 5 37 -0.302 0.000 0.015
C91 C81 H81 C71 #11 37 37 5 37 0.300 0.000 0.015
C81 C91 C101 H91 #22 37 37 37 5 0.067 0.000 0.015
C81 C91 H91 C101 #14 37 37 5 37 -0.067 0.000 0.015
C101 C91 H91 C81 #12 37 37 5 37 0.067 0.000 0.015
C91 C101 C111 H101 #23 37 37 37 5 0.000 0.000 0.015
C91 C101 H101 C111 #15 37 37 5 37 0.000 0.000 0.015
C111 C101 H101 C91 #13 37 37 5 37 0.000 0.000 0.015
C101 C111 C121 H111 #24 37 37 37 5 0.000 0.000 0.015
C101 C111 H111 C121 #16 37 37 5 37 0.000 0.000 0.015
C121 C111 H111 C101 #14 37 37 5 37 0.000 0.000 0.015
C71 C121 C111 H121 #25 37 37 37 5 -0.317 0.000 0.015
C71 C121 H121 C111 #15 37 37 5 37 0.316 0.000 0.015
C111 C121 H121 C71 #11 37 37 5 37 -0.314 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0183
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O11 N11 #3 C21 #6 C31 32 69 37 37 0 179.998 0.000 0.000 7.000 0.000
O11 N11 #3 C21 #6 H21 32 69 37 5 0 0.000 0.000 0.000 7.000 0.000
O11 N11 #3 C61 #10 C51 32 69 37 37 0 -180.000 0.000 0.000 7.000 0.000
O11 N11 #3 C61 #10 H61 32 69 37 5 0 0.004 0.000 0.000 7.000 0.000
O21 N21 #4 N31 #5 C71 32 67 9 37 0 0.005 0.000 0.000 12.000 0.000
O21 N21 #4 C41 #8 C31 32 67 37 37 1 -0.003 0.000 0.000 1.800 0.000
O21 N21 #4 C41 #8 C51 32 67 37 37 1 179.996 0.000 0.000 1.800 0.000
N11 C21 #6 C31 #7 C41 69 37 37 37 0 0.001 0.000 0.000 7.000 0.000
N11 C21 #6 C31 #7 H31 69 37 37 5 0 179.999 0.000 0.000 7.000 0.000
N11 C61 #10 C51 #9 C41 69 37 37 37 0 0.002 0.000 0.000 7.000 0.000
N11 C61 #10 C51 #9 H51 69 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
N21 N31 #5 C71 #11 C81 67 9 37 37 1 -91.630 1.799 0.000 1.800 0.000
N21 N31 #5 C71 #11 C121 67 9 37 37 1 91.631 1.799 0.000 1.800 0.000
N21 C41 #8 C31 #7 C21 67 37 37 37 0 179.999 0.000 0.000 7.000 0.000
N21 C41 #8 C31 #7 H31 67 37 37 5 0 0.001 0.000 0.000 7.000 0.000
N21 C41 #8 C51 #9 C61 67 37 37 37 0 179.999 0.000 0.000 7.000 0.000
N21 C41 #8 C51 #9 H51 67 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
N31 N21 #4 C41 #8 C31 9 67 37 37 1 -179.997 0.000 0.000 1.800 0.000
N31 N21 #4 C41 #8 C51 9 67 37 37 1 0.003 0.000 0.000 1.800 0.000
N31 C71 #11 C81 #12 C91 9 37 37 37 0 -178.027 0.008 0.000 7.000 0.000
N31 C71 #11 C81 #12 H81 9 37 37 5 0 2.323 0.012 0.000 7.000 0.000
N31 C71 #11 C121 #16 C111 9 37 37 37 0 178.034 0.008 0.000 7.000 0.000
N31 C71 #11 C121 #16 H121 9 37 37 5 0 -2.333 0.012 0.000 7.000 0.000
C21 N11 #3 C61 #10 C51 37 69 37 37 0 -0.001 0.000 0.000 7.000 0.000
C21 N11 #3 C61 #10 H61 37 69 37 5 0 -179.998 0.000 0.000 7.000 0.000
C21 C31 #7 C41 #8 C51 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C31 C21 #6 N11 #3 C61 37 37 69 37 0 0.000 0.000 0.000 7.000 0.000
C31 C41 #8 C51 #9 C61 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C31 C41 #8 C51 #9 H51 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C41 N21 #4 N31 #5 C71 37 67 9 37 0 179.998 0.000 0.000 12.000 0.000
C41 C31 #7 C21 #6 H21 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C41 C51 #9 C61 #10 H61 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C51 C41 #8 C31 #7 H31 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C61 N11 #3 C21 #6 H21 37 69 37 5 0 -179.998 0.000 0.000 7.000 0.000
C71 C81 #12 C91 #13 C101 37 37 37 37 0 0.542 0.001 0.000 7.000 0.000
C71 C81 #12 C91 #13 H91 37 37 37 5 0 -179.381 0.001 0.000 7.000 0.000
C71 C121 #16 C111 #15 C101 37 37 37 37 0 -0.556 0.001 0.000 7.000 0.000
C71 C121 #16 C111 #15 H111 37 37 37 5 0 179.383 0.001 0.000 7.000 0.000
C81 C71 #11 C121 #16 C111 37 37 37 37 0 1.257 0.003 0.000 7.000 0.000
C81 C71 #11 C121 #16 H121 37 37 37 5 0 -179.110 0.002 0.000 7.000 0.000
C81 C91 #13 C101 #14 C111 37 37 37 37 0 0.174 0.000 0.000 7.000 0.000
C81 C91 #13 C101 #14 H101 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000
C91 C81 #12 C71 #11 C121 37 37 37 37 0 -1.250 0.003 0.000 7.000 0.000
C91 C101 #14 C111 #15 C121 37 37 37 37 0 -0.168 0.000 0.000 7.000 0.000
C91 C101 #14 C111 #15 H111 37 37 37 5 0 179.894 0.000 0.000 7.000 0.000
C101 C91 #13 C81 #12 H81 37 37 37 5 0 -179.806 0.000 0.000 7.000 0.000
C101 C111 #15 C121 #16 H121 37 37 37 5 0 179.809 0.000 0.000 7.000 0.000
C111 C101 #14 C91 #13 H91 37 37 37 5 0 -179.903 0.000 0.000 7.000 0.000
C121 C71 #11 C81 #12 H81 37 37 37 5 0 179.100 0.002 0.000 7.000 0.000
C121 C111 #15 C101 #14 H101 37 37 37 5 0 179.840 0.000 0.000 7.000 0.000
H21 C21 #6 C31 #7 H31 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
H51 C51 #9 C61 #10 H61 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H81 C81 #12 C91 #13 H91 5 37 37 5 0 0.271 0.000 0.000 7.000 0.000
H91 C91 #13 C101 #14 H101 5 37 37 5 0 0.090 0.000 0.000 7.000 0.000
H101 C101 #14 C111 #15 H111 5 37 37 5 0 -0.099 0.000 0.000 7.000 0.000
H111 C111 #15 C121 #16 H121 5 37 37 5 0 -0.252 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.6505
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
38.480 35.075 63.206 -28.131 -0.192 3.597
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N21 #4 N11 #3 4.286 -0.053 0.017 -0.070 37.962 3.840 0.072
C21 #6 O21 #2 4.167 -0.059 0.033 -0.091 3.016 3.955 0.064
C21 #6 N21 #4 3.761 -0.050 0.163 -0.213 -3.432 4.035 0.067
C31 #7 O11 #1 3.581 -0.023 0.223 -0.246 7.717 3.955 0.064
C31 #7 O21 #2 2.771 2.251 3.530 -1.279 8.381 3.955 0.064
C31 #7 N31 #5 3.603 -0.013 0.256 -0.269 3.948 4.015 0.066
C41 #8 O11 #1 4.077 -0.062 0.044 -0.105 1.690 3.955 0.064
C41 #8 N11 #3 2.811 2.501 3.887 -1.386 -1.392 4.035 0.067
C51 #9 O11 #1 3.583 -0.024 0.222 -0.245 7.713 3.955 0.064
C51 #9 O21 #2 3.645 -0.040 0.180 -0.219 6.400 3.955 0.064
C51 #9 N31 #5 2.759 2.856 4.349 -1.494 5.134 4.015 0.066
C51 #9 C21 #6 2.776 4.219 6.149 -1.931 0.800 4.193 0.068
C61 #10 N21 #4 3.776 -0.052 0.155 -0.207 -3.418 4.035 0.067
C61 #10 N31 #5 4.154 -0.063 0.043 -0.106 1.845 4.015 0.066
C61 #10 C31 #7 2.772 4.286 6.237 -1.951 0.801 4.193 0.068
C71 #11 O21 #2 2.678 3.220 4.812 -1.591 -10.345 3.955 0.064
C71 #11 C31 #7 4.773 -0.045 0.012 -0.058 -1.849 4.193 0.068
C71 #11 C41 #8 3.635 0.051 0.394 -0.344 -0.339 4.193 0.068
C71 #11 C51 #9 4.161 -0.068 0.075 -0.142 -2.117 4.193 0.068
C81 #12 O21 #2 3.360 0.102 0.473 -0.371 9.245 3.955 0.064
C81 #12 N21 #4 3.181 0.511 1.140 -0.629 -10.038 4.035 0.067
C81 #12 C41 #8 4.489 -0.059 0.028 -0.087 0.307 4.193 0.068
C91 #13 O21 #2 4.402 -0.048 0.016 -0.064 7.082 3.955 0.064
C91 #13 N21 #4 4.440 -0.052 0.019 -0.072 -9.630 4.035 0.067
C91 #13 N31 #5 3.709 -0.043 0.179 -0.223 3.836 4.015 0.066
C101 #14 N31 #5 4.204 -0.062 0.037 -0.098 4.519 4.015 0.066
C101 #14 C71 #11 2.801 3.869 5.693 -1.824 -2.345 4.193 0.068
C111 #15 O21 #2 4.402 -0.048 0.016 -0.064 7.082 3.955 0.064
C111 #15 N21 #4 4.440 -0.052 0.019 -0.072 -9.630 4.035 0.067
C111 #15 N31 #5 3.709 -0.043 0.179 -0.223 3.836 4.015 0.066
C111 #15 C81 #12 2.789 4.046 5.924 -1.878 1.974 4.193 0.068
C121 #16 O21 #2 3.361 0.102 0.473 -0.371 9.245 3.955 0.064
C121 #16 N21 #4 3.181 0.511 1.140 -0.629 -10.037 4.035 0.067
C121 #16 C41 #8 4.489 -0.059 0.028 -0.087 0.307 4.193 0.068
C121 #16 C91 #13 2.789 4.047 5.925 -1.878 1.974 4.193 0.068
H21 #17 O11 #1 2.465 0.730 1.248 -0.519 -11.139 3.368 0.034
H21 #17 C41 #8 3.426 -0.008 0.087 -0.095 -0.301 3.793 0.025
H21 #17 C51 #9 3.852 -0.024 0.020 -0.044 -1.915 3.793 0.025
H21 #17 C61 #10 3.314 0.012 0.130 -0.118 -0.672 3.793 0.025
H31 #18 O21 #2 2.466 0.728 1.247 -0.518 -12.534 3.368 0.034
H31 #18 N11 #3 3.400 -0.029 0.048 -0.077 6.182 3.526 0.030
H31 #18 N21 #4 2.708 0.343 0.681 -0.337 11.758 3.526 0.030
H31 #18 C51 #9 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H31 #18 C61 #10 3.860 -0.024 0.020 -0.044 -0.771 3.793 0.025
H31 #18 H21 #17 2.548 0.025 0.142 -0.117 2.157 2.970 0.022
H51 #19 N11 #3 3.399 -0.029 0.049 -0.077 6.185 3.526 0.030
H51 #19 N21 #4 2.760 0.258 0.556 -0.298 11.539 3.526 0.030
H51 #19 N31 #5 2.487 0.903 1.459 -0.556 -7.580 3.489 0.031
H51 #19 C21 #6 3.863 -0.024 0.019 -0.044 -0.770 3.793 0.025
H51 #19 C31 #7 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025
H51 #19 C71 #11 3.798 -0.025 0.024 -0.049 2.317 3.793 0.025
H61 #20 O11 #1 2.461 0.747 1.272 -0.525 -11.160 3.368 0.034
H61 #20 C21 #6 3.313 0.012 0.131 -0.119 -0.672 3.793 0.025
H61 #20 C31 #7 3.848 -0.024 0.020 -0.045 -1.917 3.793 0.025
H61 #20 C41 #8 3.425 -0.008 0.088 -0.096 -0.301 3.793 0.025
H61 #20 H51 #19 2.540 0.028 0.147 -0.119 2.163 2.970 0.022
H81 #21 O21 #2 3.524 -0.032 0.019 -0.051 -8.821 3.368 0.034
H81 #21 N21 #4 3.264 -0.020 0.080 -0.101 13.047 3.526 0.030
H81 #21 N31 #5 2.666 0.376 0.732 -0.356 -5.309 3.489 0.031
H81 #21 C101 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H81 #21 C111 #15 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H81 #21 C121 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H91 #22 C71 #11 3.410 -0.006 0.093 -0.098 1.933 3.793 0.025
H91 #22 C111 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H91 #22 C121 #16 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H91 #22 H81 #21 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H101 #23 C71 #11 3.889 -0.024 0.018 -0.042 2.264 3.793 0.025
H101 #23 C81 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H101 #23 C121 #16 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H101 #23 H91 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H111 #24 C71 #11 3.410 -0.006 0.093 -0.098 1.933 3.793 0.025
H111 #24 C81 #12 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H111 #24 C91 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H111 #24 H101 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H121 #25 O21 #2 3.524 -0.032 0.019 -0.051 -8.821 3.368 0.034
H121 #25 N21 #4 3.264 -0.020 0.080 -0.101 13.047 3.526 0.030
H121 #25 N31 #5 2.666 0.376 0.732 -0.356 -5.309 3.489 0.031
H121 #25 C81 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H121 #25 C91 #13 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H121 #25 C101 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H121 #25 H111 #24 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS((METHYLTHIO)-CARBONYL)-TRISULFANE (AT -10 DEG.C) 981051408
New Structure Name/Conformational Index: COVHUQ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C3 #2 C=OS O3 #3 O=C S2 #4 S
S4 #5 S S5 #6 S H11 #7 HC H12 #8 HC
H13 #9 HC S4B #10 S C3B #11 C=OS O3B #12 O=C
S2B #13 S C1B #14 CR H11B #15 HC H12B #16 HC
H13B #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C3 #2 3 O3 #3 7 S2 #4 15
S4 #5 15 S5 #6 15 H11 #7 5 H12 #8 5
H13 #9 5 S4B #10 15 C3B #11 3 O3B #12 7
S2B #13 15 C1B #14 1 H11B #15 5 H12B #16 5
H13B #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C3 #2 0.000 O3 #3 0.000 S2 #4 0.000
S4 #5 0.000 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000
H13 #9 0.000 S4B #10 0.000 C3B #11 0.000 O3B #12 0.000
S2B #13 0.000 C1B #14 0.000 H11B #15 0.000 H12B #16 0.000
H13B #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.230 C3 #2 0.852 O3 #3 -0.570 S2 #4 -0.371
S4 #5 -0.141 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000
H13 #9 0.000 S4B #10 -0.141 C3B #11 0.852 O3B #12 -0.570
S2B #13 -0.371 C1B #14 0.230 H11B #15 0.000 H12B #16 0.000
H13B #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -34.84356
Bond Stretching 0.12313
Angle Bending 1.25462
Out-of-Plane Bending 0.00180
Stretch-Bend -0.02478
Bond Torsion
Rotatable Bonds -16.91020
Ring Bonds 0.00000
Total Torsion -16.91020
Nonbonded
vdW Repulsion 13.67309
vdW Attraction -9.63805
Net vdW 4.03504
Electrostatic -23.32317
RMS gradient = 3.65E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 S2 #4 1 15 0 1.805 1.805 0.000 0.000 2.893
C1 #1 H11 #7 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #1 H12 #8 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #1 H13 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #2 O3 #3 3 7 0 1.223 1.222 0.001 0.001 12.950
C3 #2 S2 #4 3 15 0 1.758 1.748 0.010 0.026 3.536
C3 #2 S4 #5 3 15 0 1.759 1.748 0.011 0.031 3.536
S4 #5 S5 #6 15 15 0 2.054 2.050 0.004 0.004 2.531
S5 #6 S4B #10 15 15 0 2.054 2.050 0.004 0.004 2.531
S4B #10 C3B #11 15 3 0 1.759 1.748 0.011 0.030 3.536
C3B #11 O3B #12 3 7 0 1.223 1.222 0.001 0.001 12.950
C3B #11 S2B #13 3 15 0 1.758 1.748 0.010 0.026 3.536
S2B #13 C1B #14 15 1 0 1.805 1.805 0.000 0.000 2.893
C1B #14 H11B #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C1B #14 H12B #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C1B #14 H13B #17 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.1231
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 C1 #1 H11 15 1 5 0 109.187 109.609 -0.422 0.002 0.576
S2 C1 #1 H12 15 1 5 0 110.658 109.609 1.049 0.014 0.576
S2 C1 #1 H13 15 1 5 0 110.662 109.609 1.053 0.014 0.576
H11 C1 #1 H12 5 1 5 0 108.382 108.836 -0.454 0.002 0.516
H11 C1 #1 H13 5 1 5 0 108.374 108.836 -0.462 0.002 0.516
H12 C1 #1 H13 5 1 5 0 109.515 108.836 0.679 0.005 0.516
O3 C3 #2 S2 7 3 15 0 122.493 123.313 -0.820 0.016 1.101
O3 C3 #2 S4 7 3 15 0 124.139 123.313 0.826 0.016 1.101
S2 C3 #2 S4 15 3 15 0 113.367 115.620 -2.253 0.125 1.109
C1 S2 #4 C3 1 15 3 0 99.236 97.326 1.910 0.105 1.325
C3 S4 #5 S5 3 15 15 0 102.684 99.399 3.285 0.324 1.403
S4 S5 #6 S4B 15 15 15 0 105.079 104.893 0.186 0.001 1.413
S5 S4B #10 C3B 15 15 3 0 102.684 99.399 3.285 0.324 1.403
S4B C3B #11 O3B 15 3 7 0 124.140 123.313 0.827 0.016 1.101
S4B C3B #11 S2B 15 3 15 0 113.369 115.620 -2.251 0.125 1.109
O3B C3B #11 S2B 7 3 15 0 122.490 123.313 -0.823 0.016 1.101
C3B S2B #13 C1B 3 15 1 0 99.239 97.326 1.913 0.105 1.325
S2B C1B #14 H11B 15 1 5 0 109.191 109.609 -0.418 0.002 0.576
S2B C1B #14 H12B 15 1 5 0 110.652 109.609 1.043 0.014 0.576
S2B C1B #14 H13B 15 1 5 0 110.658 109.609 1.049 0.014 0.576
H11B C1B #14 H12B 5 1 5 0 108.380 108.836 -0.456 0.002 0.516
H11B C1B #14 H13B 5 1 5 0 108.379 108.836 -0.457 0.002 0.516
H12B C1B #14 H13B 5 1 5 0 109.518 108.836 0.682 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 1.2546
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 C1 #1 H11 15 1 5 0 109.187 -0.422 0.000 0.000 0.255
H11 C1 #1 S2 5 1 15 0 109.187 -0.422 0.000 0.000 0.018
S2 C1 #1 H12 15 1 5 0 110.658 1.049 0.000 0.000 0.255
H12 C1 #1 S2 5 1 15 0 110.658 1.049 0.000 0.000 0.018
S2 C1 #1 H13 15 1 5 0 110.662 1.053 0.000 0.000 0.255
H13 C1 #1 S2 5 1 15 0 110.662 1.053 0.000 0.000 0.018
H11 C1 #1 H12 5 1 5 0 108.382 -0.454 0.000 0.000 0.115
H12 C1 #1 H11 5 1 5 0 108.382 -0.454 0.000 0.000 0.115
H11 C1 #1 H13 5 1 5 0 108.374 -0.462 0.000 0.000 0.115
H13 C1 #1 H11 5 1 5 0 108.374 -0.462 0.000 0.000 0.115
H12 C1 #1 H13 5 1 5 0 109.515 0.679 0.000 0.000 0.115
H13 C1 #1 H12 5 1 5 0 109.515 0.679 0.000 0.000 0.115
O3 C3 #2 S2 7 3 15 0 122.493 -0.820 0.001 -0.001 0.300
S2 C3 #2 O3 15 3 7 0 122.493 -0.820 0.010 -0.011 0.500
O3 C3 #2 S4 7 3 15 0 124.139 0.826 0.001 0.001 0.300
S4 C3 #2 O3 15 3 7 0 124.139 0.826 0.011 0.012 0.500
S2 C3 #2 S4 15 3 15 0 113.367 -2.253 0.010 -0.029 0.500
S4 C3 #2 S2 15 3 15 0 113.367 -2.253 0.011 -0.031 0.500
C1 S2 #4 C3 1 15 3 0 99.236 1.910 0.000 0.000 0.300
C3 S2 #4 C1 3 15 1 0 99.236 1.910 0.010 0.015 0.300
C3 S4 #5 S5 3 15 15 0 102.684 3.285 0.011 0.023 0.250
S5 S4 #5 C3 15 15 3 0 102.684 3.285 0.004 0.009 0.250
S4 S5 #6 S4B 15 15 15 0 105.079 0.186 0.004 0.001 0.250
S4B S5 #6 S4 15 15 15 0 105.079 0.186 0.004 0.001 0.250
S5 S4B #10 C3B 15 15 3 0 102.684 3.285 0.004 0.009 0.250
C3B S4B #10 S5 3 15 15 0 102.684 3.285 0.011 0.023 0.250
S4B C3B #11 O3B 15 3 7 0 124.140 0.827 0.011 0.011 0.500
O3B C3B #11 S4B 7 3 15 0 124.140 0.827 0.001 0.001 0.300
S4B C3B #11 S2B 15 3 15 0 113.369 -2.251 0.011 -0.031 0.500
S2B C3B #11 S4B 15 3 15 0 113.369 -2.251 0.010 -0.029 0.500
O3B C3B #11 S2B 7 3 15 0 122.490 -0.823 0.001 -0.001 0.300
S2B C3B #11 O3B 15 3 7 0 122.490 -0.823 0.010 -0.011 0.500
C3B S2B #13 C1B 3 15 1 0 99.239 1.913 0.010 0.015 0.300
C1B S2B #13 C3B 1 15 3 0 99.239 1.913 0.000 0.000 0.300
S2B C1B #14 H11B 15 1 5 0 109.191 -0.418 0.000 0.000 0.255
H11B C1B #14 S2B 5 1 15 0 109.191 -0.418 0.000 0.000 0.018
S2B C1B #14 H12B 15 1 5 0 110.652 1.043 0.000 0.000 0.255
H12B C1B #14 S2B 5 1 15 0 110.652 1.043 0.001 0.000 0.018
S2B C1B #14 H13B 15 1 5 0 110.658 1.049 0.000 0.000 0.255
H13B C1B #14 S2B 5 1 15 0 110.658 1.049 0.000 0.000 0.018
H11B C1B #14 H12B 5 1 5 0 108.380 -0.456 0.000 0.000 0.115
H12B C1B #14 H11B 5 1 5 0 108.380 -0.456 0.001 0.000 0.115
H11B C1B #14 H13B 5 1 5 0 108.379 -0.457 0.000 0.000 0.115
H13B C1B #14 H11B 5 1 5 0 108.379 -0.457 0.000 0.000 0.115
H12B C1B #14 H13B 5 1 5 0 109.518 0.682 0.001 0.000 0.115
H13B C1B #14 H12B 5 1 5 0 109.518 0.682 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0248
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 C3 S2 S4 #5 7 3 15 15 -0.332 0.000 0.130
O3 C3 S4 S2 #4 7 3 15 15 0.339 0.000 0.130
S2 C3 S4 O3 #3 15 3 15 7 -0.305 0.000 0.130
S4B C3B O3B S2B #13 15 3 7 15 -0.336 0.000 0.130
S4B C3B S2B O3B #12 15 3 15 7 0.303 0.000 0.130
O3B C3B S2B S4B #10 7 3 15 15 -0.330 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0018
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 S2 #4 C3 #2 O3 1 15 3 7 0 -0.203 0.000 0.000 1.423 0.000
C1 S2 #4 C3 #2 S4 1 15 3 15 0 -179.841 0.000 0.000 1.423 0.000
C3 S2 #4 C1 #1 H11 3 15 1 5 0 -179.960 0.000 0.000 0.000 0.400
C3 S2 #4 C1 #1 H12 3 15 1 5 0 -60.748 0.000 0.000 0.000 0.400
C3 S2 #4 C1 #1 H13 3 15 1 5 0 60.835 0.000 0.000 0.000 0.400
C3 S4 #5 S5 #6 S4B 3 15 15 15 0 85.761 -8.616 -1.400 -8.300 1.000
O3 C3 #2 S4 #5 S5 7 3 15 15 0 13.942 0.083 0.000 1.423 0.000
S2 C3 #2 S4 #5 S5 15 3 15 15 0 -166.427 0.078 0.000 1.423 0.000
S4 S5 #6 S4B #10 C3B 15 15 15 3 0 85.768 -8.616 -1.400 -8.300 1.000
S5 S4B #10 C3B #11 O3B 15 15 3 7 0 13.936 0.083 0.000 1.423 0.000
S5 S4B #10 C3B #11 S2B 15 15 3 15 0 -166.430 0.078 0.000 1.423 0.000
S4B C3B #11 S2B #13 C1B 15 3 15 1 0 -179.843 0.000 0.000 1.423 0.000
C3B S2B #13 C1B #14 H11B 3 15 1 5 0 -179.954 0.000 0.000 0.000 0.400
C3B S2B #13 C1B #14 H12B 3 15 1 5 0 -60.745 0.000 0.000 0.000 0.400
C3B S2B #13 C1B #14 H13B 3 15 1 5 0 60.834 0.000 0.000 0.000 0.400
O3B C3B #11 S2B #13 C1B 7 3 15 1 0 -0.202 0.000 0.000 1.423 0.000
TOTAL TORSION STRAIN ENERGY = -16.9102
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-36.198 4.035 13.673 -9.638 -23.323 -16.910
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 C1 #1 2.807 1.052 1.915 -0.864 -11.429 3.747 0.067
S4 #5 C1 #1 4.367 -0.119 0.073 -0.192 -1.828 4.180 0.128
S5 #6 O3 #3 3.081 1.398 2.700 -1.302 0.000 4.040 0.113
S5 #6 S2 #4 4.622 -0.241 0.130 -0.371 0.000 4.369 0.268
H11 #7 C3 #2 3.694 -0.027 0.022 -0.049 0.000 3.633 0.027
H12 #8 C3 #2 2.905 0.165 0.399 -0.234 0.000 3.633 0.027
H12 #8 O3 #3 2.727 0.101 0.341 -0.240 0.000 3.280 0.036
H13 #9 C3 #2 2.906 0.164 0.398 -0.234 0.000 3.633 0.027
H13 #9 O3 #3 2.726 0.102 0.342 -0.241 0.000 3.280 0.036
S4B #10 C3 #2 3.902 -0.093 0.324 -0.417 -7.570 4.198 0.129
S4B #10 O3 #3 3.958 -0.111 0.146 -0.258 6.660 4.040 0.113
S4B #10 S2 #4 5.282 -0.132 0.022 -0.154 3.258 4.369 0.268
C3B #11 S4 #5 3.902 -0.093 0.324 -0.417 -7.570 4.198 0.129
O3B #12 S4 #5 3.958 -0.111 0.146 -0.258 6.659 4.040 0.113
O3B #12 S5 #6 3.081 1.398 2.700 -1.302 0.000 4.040 0.113
S2B #13 S4 #5 5.282 -0.132 0.022 -0.154 3.258 4.369 0.268
S2B #13 S5 #6 4.622 -0.241 0.130 -0.371 0.000 4.369 0.268
C1B #14 S4B #10 4.367 -0.119 0.073 -0.192 -1.828 4.180 0.128
C1B #14 O3B #12 2.807 1.052 1.915 -0.863 -11.428 3.747 0.067
H11B #15 C3B #11 3.694 -0.027 0.022 -0.049 0.000 3.633 0.027
H12B #16 C3B #11 2.905 0.165 0.399 -0.234 0.000 3.633 0.027
H12B #16 O3B #12 2.727 0.101 0.341 -0.240 0.000 3.280 0.036
H13B #17 C3B #11 2.906 0.164 0.398 -0.234 0.000 3.633 0.027
H13B #17 O3B #12 2.726 0.102 0.342 -0.241 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N'-DI-T-BUTYLETHANE-DI-IMINE (AT 98 DEG.K) 981051408
New Structure Name/Conformational Index: COVMAB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N2 #1 N=C C1 #2 C=N C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR H11 #7 HC H41 #8 HC
H42 #9 HC H43 #10 HC H51 #11 HC H52 #12 HC
H53 #13 HC H61 #14 HC H62 #15 HC H63 #16 HC
C1B #17 C=N N2B #18 N=C H11B #19 HC C3B #20 CR
C4B #21 CR C5B #22 CR C6B #23 CR H41B #24 HC
H42B #25 HC H43B #26 HC H51B #27 HC H52B #28 HC
H53B #29 HC H61B #30 HC H62B #31 HC H63B #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N2 #1 9 C1 #2 3 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 H11 #7 5 H41 #8 5
H42 #9 5 H43 #10 5 H51 #11 5 H52 #12 5
H53 #13 5 H61 #14 5 H62 #15 5 H63 #16 5
C1B #17 3 N2B #18 9 H11B #19 5 C3B #20 1
C4B #21 1 C5B #22 1 C6B #23 1 H41B #24 5
H42B #25 5 H43B #26 5 H51B #27 5 H52B #28 5
H53B #29 5 H61B #30 5 H62B #31 5 H63B #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N2 #1 0.000 C1 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 H11 #7 0.000 H41 #8 0.000
H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000
H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000
C1B #17 0.000 N2B #18 0.000 H11B #19 0.000 C3B #20 0.000
C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000
H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000
H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N2 #1 -0.696 C1 #2 0.390 C3 #3 0.246 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 H11 #7 0.060 H41 #8 0.000
H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000
H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000
C1B #17 0.390 N2B #18 -0.696 H11B #19 0.060 C3B #20 0.246
C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000
H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000
H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 54.88680
Bond Stretching 1.59302
Angle Bending 7.93579
Out-of-Plane Bending 0.00000
Stretch-Bend 0.27350
Bond Torsion
Rotatable Bonds 3.42977
Ring Bonds 0.00000
Total Torsion 3.42977
Nonbonded
vdW Repulsion 44.23420
vdW Attraction -25.91290
Net vdW 18.32130
Electrostatic 23.33342
RMS gradient = 2.90E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N2 #1 C1 #2 9 3 0 1.283 1.290 -0.007 0.040 10.077
N2 #1 C3 #3 9 1 0 1.475 1.458 0.017 0.097 4.763
C1 #2 H11 #7 3 5 0 1.102 1.101 0.001 0.000 4.650
C1 #2 C1B #17 3 3 1 1.494 1.489 0.005 0.007 4.418
C3 #3 C4 #4 1 1 0 1.534 1.508 0.026 0.191 4.258
C3 #3 C5 #5 1 1 0 1.534 1.508 0.026 0.191 4.258
C3 #3 C6 #6 1 1 0 1.537 1.508 0.029 0.249 4.258
C4 #4 H41 #8 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #4 H42 #9 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #4 H43 #10 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H51 #11 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H52 #12 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #5 H53 #13 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H61 #14 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #6 H62 #15 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #6 H63 #16 1 5 0 1.096 1.093 0.003 0.004 4.766
C1B #17 N2B #18 3 9 0 1.283 1.290 -0.007 0.041 10.077
C1B #17 H11B #19 3 5 0 1.102 1.101 0.001 0.000 4.650
N2B #18 C3B #20 9 1 0 1.475 1.458 0.017 0.097 4.763
C3B #20 C4B #21 1 1 0 1.534 1.508 0.026 0.191 4.258
C3B #20 C5B #22 1 1 0 1.534 1.508 0.026 0.191 4.258
C3B #20 C6B #23 1 1 0 1.537 1.508 0.029 0.249 4.258
C4B #21 H41B #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C4B #21 H42B #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C4B #21 H43B #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C5B #22 H51B #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C5B #22 H52B #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C5B #22 H53B #29 1 5 0 1.096 1.093 0.003 0.003 4.766
C6B #23 H61B #30 1 5 0 1.096 1.093 0.003 0.002 4.766
C6B #23 H62B #31 1 5 0 1.096 1.093 0.003 0.004 4.766
C6B #23 H63B #32 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 1.5930
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N2 #1 C3 3 9 1 0 117.960 106.409 11.551 2.361 0.878
N2 C1 #2 H11 9 3 5 0 126.120 119.491 6.629 0.572 0.623
N2 C1 #2 C1B 9 3 3 1 118.628 115.704 2.924 0.193 1.050
H11 C1 #2 C1B 5 3 3 1 115.253 113.762 1.491 0.045 0.943
N2 C3 #3 C4 9 1 1 0 110.837 108.194 2.643 0.171 1.136
N2 C3 #3 C5 9 1 1 0 110.841 108.194 2.647 0.171 1.136
N2 C3 #3 C6 9 1 1 0 105.981 108.194 -2.213 0.124 1.136
C4 C3 #3 C5 1 1 1 0 111.334 109.608 1.726 0.055 0.851
C4 C3 #3 C6 1 1 1 0 108.832 109.608 -0.776 0.011 0.851
C5 C3 #3 C6 1 1 1 0 108.833 109.608 -0.775 0.011 0.851
C3 C4 #4 H41 1 1 5 0 111.868 110.549 1.319 0.024 0.636
C3 C4 #4 H42 1 1 5 0 111.073 110.549 0.524 0.004 0.636
C3 C4 #4 H43 1 1 5 0 111.074 110.549 0.525 0.004 0.636
H41 C4 #4 H42 5 1 5 0 107.328 108.836 -1.508 0.026 0.516
H41 C4 #4 H43 5 1 5 0 107.340 108.836 -1.496 0.026 0.516
H42 C4 #4 H43 5 1 5 0 107.958 108.836 -0.878 0.009 0.516
C3 C5 #5 H51 1 1 5 0 111.075 110.549 0.526 0.004 0.636
C3 C5 #5 H52 1 1 5 0 111.863 110.549 1.314 0.024 0.636
C3 C5 #5 H53 1 1 5 0 111.073 110.549 0.524 0.004 0.636
H51 C5 #5 H52 5 1 5 0 107.343 108.836 -1.493 0.025 0.516
H51 C5 #5 H53 5 1 5 0 107.959 108.836 -0.877 0.009 0.516
H52 C5 #5 H53 5 1 5 0 107.327 108.836 -1.509 0.026 0.516
C3 C6 #6 H61 1 1 5 0 111.421 110.549 0.872 0.011 0.636
C3 C6 #6 H62 1 1 5 0 111.093 110.549 0.544 0.004 0.636
C3 C6 #6 H63 1 1 5 0 111.096 110.549 0.547 0.004 0.636
H61 C6 #6 H62 5 1 5 0 107.942 108.836 -0.894 0.009 0.516
H61 C6 #6 H63 5 1 5 0 107.948 108.836 -0.888 0.009 0.516
H62 C6 #6 H63 5 1 5 0 107.161 108.836 -1.675 0.032 0.516
C1 C1B #17 N2B 3 3 9 1 118.627 115.704 2.923 0.193 1.050
C1 C1B #17 H11B 3 3 5 1 115.253 113.762 1.491 0.045 0.943
N2B C1B #17 H11B 9 3 5 0 126.120 119.491 6.629 0.572 0.623
C1B N2B #18 C3B 3 9 1 0 117.961 106.409 11.552 2.362 0.878
N2B C3B #20 C4B 9 1 1 0 110.839 108.194 2.645 0.171 1.136
N2B C3B #20 C5B 9 1 1 0 110.838 108.194 2.644 0.171 1.136
N2B C3B #20 C6B 9 1 1 0 105.982 108.194 -2.212 0.124 1.136
C4B C3B #20 C5B 1 1 1 0 111.334 109.608 1.726 0.055 0.851
C4B C3B #20 C6B 1 1 1 0 108.835 109.608 -0.773 0.011 0.851
C5B C3B #20 C6B 1 1 1 0 108.831 109.608 -0.777 0.011 0.851
C3B C4B #21 H41B 1 1 5 0 111.863 110.549 1.314 0.024 0.636
C3B C4B #21 H42B 1 1 5 0 111.073 110.549 0.524 0.004 0.636
C3B C4B #21 H43B 1 1 5 0 111.074 110.549 0.525 0.004 0.636
H41B C4B #21 H42B 5 1 5 0 107.329 108.836 -1.507 0.026 0.516
H41B C4B #21 H43B 5 1 5 0 107.343 108.836 -1.493 0.025 0.516
H42B C4B #21 H43B 5 1 5 0 107.958 108.836 -0.878 0.009 0.516
C3B C5B #22 H51B 1 1 5 0 111.075 110.549 0.526 0.004 0.636
C3B C5B #22 H52B 1 1 5 0 111.863 110.549 1.314 0.024 0.636
C3B C5B #22 H53B 1 1 5 0 111.078 110.549 0.529 0.004 0.636
H51B C5B #22 H52B 5 1 5 0 107.343 108.836 -1.493 0.025 0.516
H51B C5B #22 H53B 5 1 5 0 107.956 108.836 -0.880 0.009 0.516
H52B C5B #22 H53B 5 1 5 0 107.325 108.836 -1.511 0.026 0.516
C3B C6B #23 H61B 1 1 5 0 111.422 110.549 0.873 0.011 0.636
C3B C6B #23 H62B 1 1 5 0 111.100 110.549 0.551 0.004 0.636
C3B C6B #23 H63B 1 1 5 0 111.096 110.549 0.547 0.004 0.636
H61B C6B #23 H62B 5 1 5 0 107.942 108.836 -0.894 0.009 0.516
H61B C6B #23 H63B 5 1 5 0 107.940 108.836 -0.896 0.009 0.516
H62B C6B #23 H63B 5 1 5 0 107.160 108.836 -1.676 0.032 0.516
TOTAL ANGLE STRAIN ENERGY = 7.9358
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N2 #1 C3 3 9 1 0 117.960 11.551 -0.007 -0.124 0.580
C3 N2 #1 C1 1 9 3 0 117.960 11.551 0.017 0.161 0.326
N2 C1 #2 H11 9 3 5 0 126.120 6.629 -0.007 -0.082 0.669
H11 C1 #2 N2 5 3 9 0 126.120 6.629 0.001 0.001 0.037
N2 C1 #2 C1B 9 3 3 1 118.628 2.924 -0.007 -0.016 0.300
C1B C1 #2 N2 3 3 9 1 118.628 2.924 0.005 0.011 0.300
H11 C1 #2 C1B 5 3 3 1 115.253 1.491 0.001 0.000 0.133
C1B C1 #2 H11 3 3 5 1 115.253 1.491 0.005 0.004 0.251
N2 C3 #3 C4 9 1 1 0 110.837 2.643 0.017 0.034 0.300
C4 C3 #3 N2 1 1 9 0 110.837 2.643 0.026 0.051 0.300
N2 C3 #3 C5 9 1 1 0 110.841 2.647 0.017 0.034 0.300
C5 C3 #3 N2 1 1 9 0 110.841 2.647 0.026 0.051 0.300
N2 C3 #3 C6 9 1 1 0 105.981 -2.213 0.017 -0.028 0.300
C6 C3 #3 N2 1 1 9 0 105.981 -2.213 0.029 -0.049 0.300
C4 C3 #3 C5 1 1 1 0 111.334 1.726 0.026 0.023 0.206
C5 C3 #3 C4 1 1 1 0 111.334 1.726 0.026 0.023 0.206
C4 C3 #3 C6 1 1 1 0 108.832 -0.776 0.026 -0.010 0.206
C6 C3 #3 C4 1 1 1 0 108.832 -0.776 0.029 -0.012 0.206
C5 C3 #3 C6 1 1 1 0 108.833 -0.775 0.026 -0.010 0.206
C6 C3 #3 C5 1 1 1 0 108.833 -0.775 0.029 -0.012 0.206
C3 C4 #4 H41 1 1 5 0 111.868 1.319 0.026 0.019 0.227
H41 C4 #4 C3 5 1 1 0 111.868 1.319 0.002 0.000 0.070
C3 C4 #4 H42 1 1 5 0 111.073 0.524 0.026 0.008 0.227
H42 C4 #4 C3 5 1 1 0 111.073 0.524 0.003 0.000 0.070
C3 C4 #4 H43 1 1 5 0 111.074 0.525 0.026 0.008 0.227
H43 C4 #4 C3 5 1 1 0 111.074 0.525 0.003 0.000 0.070
H41 C4 #4 H42 5 1 5 0 107.328 -1.508 0.002 -0.001 0.115
H42 C4 #4 H41 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115
H41 C4 #4 H43 5 1 5 0 107.340 -1.496 0.002 -0.001 0.115
H43 C4 #4 H41 5 1 5 0 107.340 -1.496 0.003 -0.001 0.115
H42 C4 #4 H43 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115
H43 C4 #4 H42 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115
C3 C5 #5 H51 1 1 5 0 111.075 0.526 0.026 0.008 0.227
H51 C5 #5 C3 5 1 1 0 111.075 0.526 0.003 0.000 0.070
C3 C5 #5 H52 1 1 5 0 111.863 1.314 0.026 0.019 0.227
H52 C5 #5 C3 5 1 1 0 111.863 1.314 0.002 0.000 0.070
C3 C5 #5 H53 1 1 5 0 111.073 0.524 0.026 0.008 0.227
H53 C5 #5 C3 5 1 1 0 111.073 0.524 0.003 0.000 0.070
H51 C5 #5 H52 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115
H52 C5 #5 H51 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115
H51 C5 #5 H53 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
H53 C5 #5 H51 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
H52 C5 #5 H53 5 1 5 0 107.327 -1.509 0.002 -0.001 0.115
H53 C5 #5 H52 5 1 5 0 107.327 -1.509 0.003 -0.001 0.115
C3 C6 #6 H61 1 1 5 0 111.421 0.872 0.029 0.015 0.227
H61 C6 #6 C3 5 1 1 0 111.421 0.872 0.003 0.000 0.070
C3 C6 #6 H62 1 1 5 0 111.093 0.544 0.029 0.009 0.227
H62 C6 #6 C3 5 1 1 0 111.093 0.544 0.003 0.000 0.070
C3 C6 #6 H63 1 1 5 0 111.096 0.547 0.029 0.009 0.227
H63 C6 #6 C3 5 1 1 0 111.096 0.547 0.003 0.000 0.070
H61 C6 #6 H62 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115
H61 C6 #6 H63 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115
H63 C6 #6 H61 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115
H62 C6 #6 H63 5 1 5 0 107.161 -1.675 0.003 -0.002 0.115
H63 C6 #6 H62 5 1 5 0 107.161 -1.675 0.003 -0.002 0.115
C1 C1B #17 N2B 3 3 9 1 118.627 2.923 0.005 0.011 0.300
N2B C1B #17 C1 9 3 3 1 118.627 2.923 -0.007 -0.016 0.300
C1 C1B #17 H11B 3 3 5 1 115.253 1.491 0.005 0.004 0.251
H11B C1B #17 C1 5 3 3 1 115.253 1.491 0.001 0.000 0.133
N2B C1B #17 H11B 9 3 5 0 126.120 6.629 -0.007 -0.083 0.669
H11B C1B #17 N2B 5 3 9 0 126.120 6.629 0.001 0.001 0.037
C1B N2B #18 C3B 3 9 1 0 117.961 11.552 -0.007 -0.125 0.580
C3B N2B #18 C1B 1 9 3 0 117.961 11.552 0.017 0.162 0.326
N2B C3B #20 C4B 9 1 1 0 110.839 2.645 0.017 0.034 0.300
C4B C3B #20 N2B 1 1 9 0 110.839 2.645 0.026 0.051 0.300
N2B C3B #20 C5B 9 1 1 0 110.838 2.644 0.017 0.034 0.300
C5B C3B #20 N2B 1 1 9 0 110.838 2.644 0.026 0.051 0.300
N2B C3B #20 C6B 9 1 1 0 105.982 -2.212 0.017 -0.029 0.300
C6B C3B #20 N2B 1 1 9 0 105.982 -2.212 0.029 -0.049 0.300
C4B C3B #20 C5B 1 1 1 0 111.334 1.726 0.026 0.023 0.206
C5B C3B #20 C4B 1 1 1 0 111.334 1.726 0.026 0.023 0.206
C4B C3B #20 C6B 1 1 1 0 108.835 -0.773 0.026 -0.010 0.206
C6B C3B #20 C4B 1 1 1 0 108.835 -0.773 0.029 -0.012 0.206
C5B C3B #20 C6B 1 1 1 0 108.831 -0.777 0.026 -0.010 0.206
C6B C3B #20 C5B 1 1 1 0 108.831 -0.777 0.029 -0.012 0.206
C3B C4B #21 H41B 1 1 5 0 111.863 1.314 0.026 0.019 0.227
H41B C4B #21 C3B 5 1 1 0 111.863 1.314 0.002 0.000 0.070
C3B C4B #21 H42B 1 1 5 0 111.073 0.524 0.026 0.008 0.227
H42B C4B #21 C3B 5 1 1 0 111.073 0.524 0.003 0.000 0.070
C3B C4B #21 H43B 1 1 5 0 111.074 0.525 0.026 0.008 0.227
H43B C4B #21 C3B 5 1 1 0 111.074 0.525 0.003 0.000 0.070
H41B C4B #21 H42B 5 1 5 0 107.329 -1.507 0.002 -0.001 0.115
H42B C4B #21 H41B 5 1 5 0 107.329 -1.507 0.003 -0.001 0.115
H41B C4B #21 H43B 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115
H43B C4B #21 H41B 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115
H42B C4B #21 H43B 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115
H43B C4B #21 H42B 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115
C3B C5B #22 H51B 1 1 5 0 111.075 0.526 0.026 0.008 0.227
H51B C5B #22 C3B 5 1 1 0 111.075 0.526 0.003 0.000 0.070
C3B C5B #22 H52B 1 1 5 0 111.863 1.314 0.026 0.019 0.227
H52B C5B #22 C3B 5 1 1 0 111.863 1.314 0.002 0.000 0.070
C3B C5B #22 H53B 1 1 5 0 111.078 0.529 0.026 0.008 0.227
H53B C5B #22 C3B 5 1 1 0 111.078 0.529 0.003 0.000 0.070
H51B C5B #22 H52B 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115
H52B C5B #22 H51B 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115
H51B C5B #22 H53B 5 1 5 0 107.956 -0.880 0.003 -0.001 0.115
H53B C5B #22 H51B 5 1 5 0 107.956 -0.880 0.003 -0.001 0.115
H52B C5B #22 H53B 5 1 5 0 107.325 -1.511 0.002 -0.001 0.115
H53B C5B #22 H52B 5 1 5 0 107.325 -1.511 0.003 -0.001 0.115
C3B C6B #23 H61B 1 1 5 0 111.422 0.873 0.029 0.015 0.227
H61B C6B #23 C3B 5 1 1 0 111.422 0.873 0.003 0.000 0.070
C3B C6B #23 H62B 1 1 5 0 111.100 0.551 0.029 0.009 0.227
H62B C6B #23 C3B 5 1 1 0 111.100 0.551 0.003 0.000 0.070
C3B C6B #23 H63B 1 1 5 0 111.096 0.547 0.029 0.009 0.227
H63B C6B #23 C3B 5 1 1 0 111.096 0.547 0.003 0.000 0.070
H61B C6B #23 H62B 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115
H62B C6B #23 H61B 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115
H61B C6B #23 H63B 5 1 5 0 107.940 -0.896 0.003 -0.001 0.115
H63B C6B #23 H61B 5 1 5 0 107.940 -0.896 0.003 -0.001 0.115
H62B C6B #23 H63B 5 1 5 0 107.160 -1.676 0.003 -0.002 0.115
H63B C6B #23 H62B 5 1 5 0 107.160 -1.676 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2735
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C1 H11 C1B #17 9 3 5 3 0.000 0.000 0.130
N2 C1 C1B H11 #7 9 3 3 5 0.000 0.000 0.130
H11 C1 C1B N2 #1 5 3 3 9 0.000 0.000 0.130
C1 C1B N2B H11B #19 3 3 9 5 0.000 0.000 0.130
C1 C1B H11B N2B #18 3 3 5 9 0.000 0.000 0.130
N2B C1B H11B C1 #2 9 3 5 3 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N2 C1 #2 C1B #17 N2B 9 3 3 9 1 179.996 0.000 0.000 0.600 0.000
N2 C1 #2 C1B #17 H11B 9 3 3 5 1 0.003 0.000 0.000 0.600 0.000
N2 C3 #3 C4 #4 H41 9 1 1 5 0 -66.487 0.009 0.000 0.000 0.300
N2 C3 #3 C4 #4 H42 9 1 1 5 0 173.607 0.008 0.000 0.000 0.300
N2 C3 #3 C4 #4 H43 9 1 1 5 0 53.436 0.009 0.000 0.000 0.300
N2 C3 #3 C5 #5 H51 9 1 1 5 0 -53.439 0.009 0.000 0.000 0.300
N2 C3 #3 C5 #5 H52 9 1 1 5 0 66.485 0.009 0.000 0.000 0.300
N2 C3 #3 C5 #5 H53 9 1 1 5 0 -173.612 0.008 0.000 0.000 0.300
N2 C3 #3 C6 #6 H61 9 1 1 5 0 -180.000 0.000 0.000 0.000 0.300
N2 C3 #3 C6 #6 H62 9 1 1 5 0 59.603 0.000 0.000 0.000 0.300
N2 C3 #3 C6 #6 H63 9 1 1 5 0 -59.592 0.000 0.000 0.000 0.300
C1 N2 #1 C3 #3 C4 3 9 1 1 0 62.079 0.000 0.000 0.000 0.000
C1 N2 #1 C3 #3 C5 3 9 1 1 0 -62.074 0.000 0.000 0.000 0.000
C1 N2 #1 C3 #3 C6 3 9 1 1 0 -179.999 0.000 0.000 0.000 0.000
C1 C1B #17 N2B #18 C3B 3 3 9 1 0 -180.000 0.000 0.000 16.000 0.000
C3 N2 #1 C1 #2 H11 1 9 3 5 0 0.000 1.581 0.687 16.152 0.894
C3 N2 #1 C1 #2 C1B 1 9 3 3 0 179.996 0.000 0.000 16.000 0.000
C4 C3 #3 C5 #5 H51 1 1 1 5 0 -177.308 0.000 0.639 -0.630 0.264
C4 C3 #3 C5 #5 H52 1 1 1 5 0 -57.385 0.046 0.639 -0.630 0.264
C4 C3 #3 C5 #5 H53 1 1 1 5 0 62.518 -0.028 0.639 -0.630 0.264
C4 C3 #3 C6 #6 H61 1 1 1 5 0 -60.750 -0.004 0.639 -0.630 0.264
C4 C3 #3 C6 #6 H62 1 1 1 5 0 178.852 0.000 0.639 -0.630 0.264
C4 C3 #3 C6 #6 H63 1 1 1 5 0 59.658 0.012 0.639 -0.630 0.264
C5 C3 #3 C4 #4 H41 1 1 1 5 0 57.385 0.046 0.639 -0.630 0.264
C5 C3 #3 C4 #4 H42 1 1 1 5 0 -62.521 -0.028 0.639 -0.630 0.264
C5 C3 #3 C4 #4 H43 1 1 1 5 0 177.308 0.000 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H61 1 1 1 5 0 60.746 -0.004 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H62 1 1 1 5 0 -59.652 0.012 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H63 1 1 1 5 0 -178.846 0.000 0.639 -0.630 0.264
C6 C3 #3 C4 #4 H41 1 1 1 5 0 177.342 0.000 0.639 -0.630 0.264
C6 C3 #3 C4 #4 H42 1 1 1 5 0 57.436 0.045 0.639 -0.630 0.264
C6 C3 #3 C4 #4 H43 1 1 1 5 0 -62.735 -0.031 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H51 1 1 1 5 0 62.735 -0.031 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H52 1 1 1 5 0 -177.341 0.000 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H53 1 1 1 5 0 -57.438 0.045 0.639 -0.630 0.264
H11 C1 #2 C1B #17 N2B 5 3 3 9 1 -0.007 0.000 0.000 0.600 0.000
H11 C1 #2 C1B #17 H11B 5 3 3 5 1 180.000 0.000 0.000 0.600 0.000
C1B N2B #18 C3B #20 C4B 3 9 1 1 0 -62.073 0.000 0.000 0.000 0.000
C1B N2B #18 C3B #20 C5B 3 9 1 1 0 62.079 0.000 0.000 0.000 0.000
C1B N2B #18 C3B #20 C6B 3 9 1 1 0 -179.999 0.000 0.000 0.000 0.000
N2B C3B #20 C4B #21 H41B 9 1 1 5 0 66.484 0.009 0.000 0.000 0.300
N2B C3B #20 C4B #21 H42B 9 1 1 5 0 -173.611 0.008 0.000 0.000 0.300
N2B C3B #20 C4B #21 H43B 9 1 1 5 0 -53.440 0.009 0.000 0.000 0.300
N2B C3B #20 C5B #22 H51B 9 1 1 5 0 53.439 0.009 0.000 0.000 0.300
N2B C3B #20 C5B #22 H52B 9 1 1 5 0 -66.485 0.009 0.000 0.000 0.300
N2B C3B #20 C5B #22 H53B 9 1 1 5 0 173.613 0.008 0.000 0.000 0.300
N2B C3B #20 C6B #23 H61B 9 1 1 5 0 179.998 0.000 0.000 0.000 0.300
N2B C3B #20 C6B #23 H62B 9 1 1 5 0 -59.598 0.000 0.000 0.000 0.300
N2B C3B #20 C6B #23 H63B 9 1 1 5 0 59.600 0.000 0.000 0.000 0.300
H11B C1B #17 N2B #18 C3B 5 3 9 1 0 -0.007 1.581 0.687 16.152 0.894
C4B C3B #20 C5B #22 H51B 1 1 1 5 0 177.308 0.000 0.639 -0.630 0.264
C4B C3B #20 C5B #22 H52B 1 1 1 5 0 57.385 0.046 0.639 -0.630 0.264
C4B C3B #20 C5B #22 H53B 1 1 1 5 0 -62.518 -0.028 0.639 -0.630 0.264
C4B C3B #20 C6B #23 H61B 1 1 1 5 0 60.745 -0.004 0.639 -0.630 0.264
C4B C3B #20 C6B #23 H62B 1 1 1 5 0 -178.851 0.000 0.639 -0.630 0.264
C4B C3B #20 C6B #23 H63B 1 1 1 5 0 -59.653 0.012 0.639 -0.630 0.264
C5B C3B #20 C4B #21 H41B 1 1 1 5 0 -57.384 0.046 0.639 -0.630 0.264
C5B C3B #20 C4B #21 H42B 1 1 1 5 0 62.521 -0.028 0.639 -0.630 0.264
C5B C3B #20 C4B #21 H43B 1 1 1 5 0 -177.308 0.000 0.639 -0.630 0.264
C5B C3B #20 C6B #23 H61B 1 1 1 5 0 -60.752 -0.004 0.639 -0.630 0.264
C5B C3B #20 C6B #23 H62B 1 1 1 5 0 59.652 0.012 0.639 -0.630 0.264
C5B C3B #20 C6B #23 H63B 1 1 1 5 0 178.850 0.000 0.639 -0.630 0.264
C6B C3B #20 C4B #21 H41B 1 1 1 5 0 -177.341 0.000 0.639 -0.630 0.264
C6B C3B #20 C4B #21 H42B 1 1 1 5 0 -57.436 0.045 0.639 -0.630 0.264
C6B C3B #20 C4B #21 H43B 1 1 1 5 0 62.735 -0.031 0.639 -0.630 0.264
C6B C3B #20 C5B #22 H51B 1 1 1 5 0 -62.733 -0.031 0.639 -0.630 0.264
C6B C3B #20 C5B #22 H52B 1 1 1 5 0 177.344 0.000 0.639 -0.630 0.264
C6B C3B #20 C5B #22 H53B 1 1 1 5 0 57.441 0.045 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 3.4298
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
45.084 18.321 44.234 -25.913 23.333 3.430
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #2 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C5 #5 C1 #2 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C6 #6 C1 #2 3.615 -0.033 0.213 -0.246 0.000 3.961 0.068
H11 #7 C3 #3 2.656 0.537 0.938 -0.401 1.358 3.599 0.028
H11 #7 C4 #4 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
H11 #7 C5 #5 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
H41 #8 N2 #1 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H41 #8 C1 #2 2.783 0.320 0.628 -0.308 0.000 3.633 0.027
H41 #8 C5 #5 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H41 #8 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H41 #8 H11 #7 2.336 0.170 0.374 -0.205 0.000 2.970 0.022
H42 #9 N2 #1 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H42 #9 C5 #5 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H42 #9 C6 #6 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H43 #10 N2 #1 2.698 0.317 0.646 -0.330 0.000 3.489 0.031
H43 #10 C1 #2 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H43 #10 C5 #5 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028
H43 #10 C6 #6 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H51 #11 N2 #1 2.698 0.316 0.646 -0.330 0.000 3.489 0.031
H51 #11 C1 #2 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H51 #11 C4 #4 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028
H51 #11 C6 #6 2.770 0.305 0.611 -0.306 0.000 3.599 0.028
H52 #12 N2 #1 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H52 #12 C1 #2 2.783 0.320 0.628 -0.308 0.000 3.633 0.027
H52 #12 C4 #4 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H52 #12 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H52 #12 H11 #7 2.336 0.170 0.375 -0.205 0.000 2.970 0.022
H52 #12 H41 #8 2.589 0.012 0.118 -0.106 0.000 2.970 0.022
H53 #13 N2 #1 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H53 #13 C4 #4 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H53 #13 C6 #6 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H53 #13 H42 #9 2.651 -0.002 0.088 -0.090 0.000 2.970 0.022
H61 #14 N2 #1 3.382 -0.030 0.046 -0.076 0.000 3.489 0.031
H61 #14 C4 #4 2.760 0.322 0.636 -0.314 0.000 3.599 0.028
H61 #14 C5 #5 2.760 0.323 0.636 -0.314 0.000 3.599 0.028
H61 #14 H42 #9 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H61 #14 H43 #10 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61 #14 H51 #11 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61 #14 H53 #13 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H62 #15 N2 #1 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H62 #15 C1 #2 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H62 #15 C4 #4 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H62 #15 C5 #5 2.746 0.346 0.669 -0.324 0.000 3.599 0.028
H62 #15 H51 #11 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H62 #15 H53 #13 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63 #16 N2 #1 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H63 #16 C1 #2 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H63 #16 C4 #4 2.747 0.346 0.669 -0.324 0.000 3.599 0.028
H63 #16 C5 #5 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H63 #16 H42 #9 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63 #16 H43 #10 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
C1B #17 C3 #3 3.751 -0.058 0.135 -0.193 6.287 3.961 0.068
C1B #17 C4 #4 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
C1B #17 C5 #5 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
N2B #18 N2 #1 3.533 -0.054 0.174 -0.228 33.670 3.789 0.072
N2B #18 H11 #7 2.582 0.577 1.015 -0.438 -3.952 3.489 0.031
H11B #19 N2 #1 2.582 0.577 1.015 -0.438 -3.952 3.489 0.031
H11B #19 H11 #7 3.146 -0.019 0.010 -0.030 0.281 2.970 0.022
C3B #20 C1 #2 3.751 -0.058 0.135 -0.193 6.286 3.961 0.068
C3B #20 H11B #19 2.656 0.537 0.938 -0.401 1.358 3.599 0.028
C4B #21 C1 #2 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
C4B #21 C1B #17 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C4B #21 H11B #19 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
C5B #22 C1 #2 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
C5B #22 C1B #17 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C5B #22 H11B #19 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
C6B #23 C1B #17 3.615 -0.033 0.213 -0.246 0.000 3.961 0.068
H41B #24 C1B #17 2.783 0.320 0.629 -0.308 0.000 3.633 0.027
H41B #24 N2B #18 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H41B #24 H11B #19 2.336 0.170 0.375 -0.205 0.000 2.970 0.022
H41B #24 C5B #22 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H41B #24 C6B #23 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H42B #25 N2B #18 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H42B #25 C5B #22 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H42B #25 C6B #23 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H43B #26 C1B #17 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H43B #26 N2B #18 2.698 0.317 0.646 -0.330 0.000 3.489 0.031
H43B #26 C5B #22 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028
H43B #26 C6B #23 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H51B #27 C1B #17 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H51B #27 N2B #18 2.698 0.317 0.646 -0.330 0.000 3.489 0.031
H51B #27 C4B #21 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028
H51B #27 C6B #23 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H52B #28 C1B #17 2.783 0.320 0.628 -0.308 0.000 3.633 0.027
H52B #28 N2B #18 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H52B #28 H11B #19 2.336 0.170 0.375 -0.205 0.000 2.970 0.022
H52B #28 C4B #21 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H52B #28 C6B #23 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H52B #28 H41B #24 2.588 0.012 0.118 -0.106 0.000 2.970 0.022
H53B #29 N2B #18 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H53B #29 C4B #21 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H53B #29 C6B #23 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H53B #29 H42B #25 2.651 -0.002 0.088 -0.090 0.000 2.970 0.022
H61B #30 N2B #18 3.382 -0.030 0.046 -0.076 0.000 3.489 0.031
H61B #30 C4B #21 2.760 0.322 0.636 -0.314 0.000 3.599 0.028
H61B #30 C5B #22 2.760 0.323 0.636 -0.314 0.000 3.599 0.028
H61B #30 H42B #25 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H61B #30 H43B #26 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61B #30 H51B #27 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61B #30 H53B #29 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H62B #31 C1B #17 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H62B #31 N2B #18 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H62B #31 C4B #21 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H62B #31 C5B #22 2.746 0.346 0.669 -0.324 0.000 3.599 0.028
H62B #31 H51B #27 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H62B #31 H53B #29 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63B #32 C1B #17 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H63B #32 N2B #18 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H63B #32 C4B #21 2.747 0.346 0.669 -0.324 0.000 3.599 0.028
H63B #32 C5B #22 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H63B #32 H42B #25 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63B #32 H43B #26 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N'-(4,6-DIMETHYL-2-PYRIMIDINYL)-SULFANILAMIDE METHANOL SOLV 981051408
New Structure Name/Conformational Index: COVXIU
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N
O9 #9 O2S O10 #10 O2S N11 #11 NSO2 C12 #12 CB
N13 #13 NPYD C14 #14 CB C15 #15 CB C16 #16 CB
N17 #17 NPYD C18 #18 CR C19 #19 CR H2 #20 HC
H3 #21 HC H5 #22 HC H6 #23 HC H71 #24 HNCC
H72 #25 HNCC H11 #26 HNSO H15 #27 HC H181 #28 HC
H182 #29 HC H183 #30 HC H191 #31 HC H192 #32 HC
H193 #33 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18
O9 #9 32 O10 #10 32 N11 #11 43 C12 #12 37
N13 #13 38 C14 #14 37 C15 #15 37 C16 #16 37
N17 #17 38 C18 #18 1 C19 #19 1 H2 #20 5
H3 #21 5 H5 #22 5 H6 #23 5 H71 #24 28
H72 #25 28 H11 #26 28 H15 #27 5 H181 #28 5
H182 #29 5 H183 #30 5 H191 #31 5 H192 #32 5
H193 #33 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000
O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000
N13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
N17 #17 0.000 C18 #18 0.000 C19 #19 0.000 H2 #20 0.000
H3 #21 0.000 H5 #22 0.000 H6 #23 0.000 H71 #24 0.000
H72 #25 0.000 H11 #26 0.000 H15 #27 0.000 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000
H193 #33 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009
C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.447
O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.757 C12 #12 0.819
N13 #13 -0.620 C14 #14 0.167 C15 #15 -0.150 C16 #16 0.167
N17 #17 -0.620 C18 #18 0.143 C19 #19 0.143 H2 #20 0.150
H3 #21 0.150 H5 #22 0.150 H6 #23 0.150 H71 #24 0.400
H72 #25 0.400 H11 #26 0.420 H15 #27 0.150 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000
H193 #33 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -136.04525
Bond Stretching 2.99984
Angle Bending 5.95477
Out-of-Plane Bending 1.01539
Stretch-Bend -0.16371
Bond Torsion
Rotatable Bonds 7.38528
Ring Bonds 0.93255
Total Torsion 8.31783
Nonbonded
vdW Repulsion 68.20833
vdW Attraction -35.58682
Net vdW 32.62151
Electrostatic -186.79087
RMS gradient = 3.81E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.236 5.573
C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.239 5.573
C1 #1 N7 #7 37 40 0 1.400 1.398 0.002 0.002 6.168
C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.210 5.573
C2 #2 H2 #20 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #3 C4 #4 37 37 0 1.395 1.374 0.021 0.177 5.573
C3 #3 H3 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.195 5.573
C4 #4 S8 #8 37 18 0 1.776 1.770 0.006 0.008 3.281
C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.209 5.573
C5 #5 H5 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 H6 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
N7 #7 H71 #24 40 28 0 1.015 1.018 -0.003 0.004 6.576
N7 #7 H72 #25 40 28 0 1.015 1.018 -0.003 0.004 6.576
S8 #8 O9 #9 18 32 0 1.451 1.450 0.001 0.000 10.748
S8 #8 O10 #10 18 32 0 1.448 1.450 -0.002 0.003 10.748
S8 #8 N11 #11 18 43 0 1.659 1.710 -0.051 0.672 3.301
N11 #11 C12 #12 43 37 0 1.389 1.428 -0.039 0.573 4.764
N11 #11 H11 #26 43 28 0 1.012 1.028 -0.016 0.112 6.265
C12 #12 N13 #13 37 38 0 1.336 1.333 0.003 0.003 5.737
C12 #12 N17 #17 37 38 0 1.332 1.333 -0.001 0.000 5.737
N13 #13 C14 #14 38 37 0 1.348 1.333 0.015 0.089 5.737
C14 #14 C15 #15 37 37 0 1.383 1.374 0.009 0.032 5.573
C14 #14 C18 #18 37 1 0 1.499 1.486 0.013 0.060 4.957
C15 #15 C16 #16 37 37 0 1.382 1.374 0.008 0.028 5.573
C15 #15 H15 #27 37 5 0 1.083 1.084 -0.001 0.000 5.306
C16 #16 N17 #17 37 38 0 1.346 1.333 0.013 0.070 5.737
C16 #16 C19 #19 37 1 0 1.499 1.486 0.013 0.056 4.957
C18 #18 H181 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C18 #18 H182 #29 1 5 0 1.094 1.093 0.001 0.001 4.766
C18 #18 H183 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C19 #19 H191 #31 1 5 0 1.094 1.093 0.001 0.001 4.766
C19 #19 H192 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
C19 #19 H193 #33 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.9998
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.887 119.977 -1.090 0.018 0.669
C2 C1 #1 N7 37 37 40 0 120.149 121.633 -1.484 0.051 1.045
C6 C1 #1 N7 37 37 40 0 120.147 121.633 -1.486 0.051 1.045
C1 C2 #2 C3 37 37 37 0 120.779 119.977 0.802 0.009 0.669
C1 C2 #2 H2 37 37 5 0 120.237 120.571 -0.334 0.001 0.563
C3 C2 #2 H2 37 37 5 0 118.984 120.571 -1.587 0.031 0.563
C2 C3 #3 C4 37 37 37 0 119.456 119.977 -0.521 0.004 0.669
C2 C3 #3 H3 37 37 5 0 119.804 120.571 -0.767 0.007 0.563
C4 C3 #3 H3 37 37 5 0 120.722 120.571 0.151 0.000 0.563
C3 C4 #4 C5 37 37 37 0 120.496 119.977 0.519 0.004 0.669
C3 C4 #4 S8 37 37 18 0 120.172 113.991 6.181 0.825 1.029
C5 C4 #4 S8 37 37 18 0 119.320 113.991 5.329 0.617 1.029
C4 C5 #5 C6 37 37 37 0 119.448 119.977 -0.529 0.004 0.669
C4 C5 #5 H5 37 37 5 0 120.667 120.571 0.096 0.000 0.563
C6 C5 #5 H5 37 37 5 0 119.881 120.571 -0.690 0.006 0.563
C1 C6 #6 C5 37 37 37 0 120.763 119.977 0.786 0.009 0.669
C1 C6 #6 H6 37 37 5 0 120.198 120.571 -0.373 0.002 0.563
C5 C6 #6 H6 37 37 5 0 119.039 120.571 -1.532 0.029 0.563
C1 N7 #7 H71 37 40 28 0 113.738 110.288 3.450 0.169 0.662
C1 N7 #7 H72 37 40 28 0 113.759 110.288 3.471 0.171 0.662
H71 N7 #7 H72 28 40 28 0 112.209 109.160 3.049 0.112 0.560
C4 S8 #8 O9 37 18 32 0 106.245 105.280 0.965 0.030 1.497
C4 S8 #8 O10 37 18 32 0 109.438 105.280 4.158 0.551 1.497
C4 S8 #8 N11 37 18 43 0 104.060 99.200 4.860 0.708 1.416
O9 S8 #8 O10 32 18 32 0 119.875 120.924 -1.049 0.038 1.569
O9 S8 #8 N11 32 18 43 0 105.844 108.548 -2.704 0.256 1.569
O10 S8 #8 N11 32 18 43 0 110.190 108.548 1.642 0.092 1.569
S8 N11 #11 C12 18 43 37 0 117.472 112.132 5.340 0.713 1.185
S8 N11 #11 H11 18 43 28 0 113.925 116.881 -2.956 0.123 0.628
C12 N11 #11 H11 37 43 28 0 113.254 113.350 -0.096 0.000 0.669
N11 C12 #12 N13 43 37 38 0 113.223 115.355 -2.132 0.118 1.165
N11 C12 #12 N17 43 37 38 0 119.114 115.355 3.759 0.351 1.165
N13 C12 #12 N17 38 37 38 0 126.566 128.938 -2.372 0.091 0.725
C12 N13 #13 C14 37 38 37 0 115.852 115.406 0.446 0.005 1.085
N13 C14 #14 C15 38 37 37 0 122.344 126.139 -3.795 0.193 0.596
N13 C14 #14 C18 38 37 1 0 117.414 118.432 -1.018 0.023 0.992
C15 C14 #14 C18 37 37 1 0 120.239 120.419 -0.180 0.001 0.803
C14 C15 #15 C16 37 37 37 0 116.681 119.977 -3.296 0.163 0.669
C14 C15 #15 H15 37 37 5 0 121.690 120.571 1.119 0.015 0.563
C16 C15 #15 H15 37 37 5 0 121.627 120.571 1.056 0.014 0.563
C15 C16 #16 N17 37 37 38 0 122.232 126.139 -3.907 0.205 0.596
C15 C16 #16 C19 37 37 1 0 120.432 120.419 0.013 0.000 0.803
N17 C16 #16 C19 38 37 1 0 117.334 118.432 -1.098 0.026 0.992
C12 N17 #17 C16 37 38 37 0 116.135 115.406 0.729 0.013 1.085
C14 C18 #18 H181 37 1 5 0 110.859 109.491 1.368 0.025 0.627
C14 C18 #18 H182 37 1 5 0 110.208 109.491 0.717 0.007 0.627
C14 C18 #18 H183 37 1 5 0 110.227 109.491 0.736 0.007 0.627
H181 C18 #18 H182 5 1 5 0 108.152 108.836 -0.684 0.005 0.516
H181 C18 #18 H183 5 1 5 0 108.121 108.836 -0.715 0.006 0.516
H182 C18 #18 H183 5 1 5 0 109.212 108.836 0.376 0.002 0.516
C16 C19 #19 H191 37 1 5 0 110.205 109.491 0.714 0.007 0.627
C16 C19 #19 H192 37 1 5 0 110.877 109.491 1.386 0.026 0.627
C16 C19 #19 H193 37 1 5 0 110.233 109.491 0.742 0.008 0.627
H191 C19 #19 H192 5 1 5 0 108.138 108.836 -0.698 0.006 0.516
H191 C19 #19 H193 5 1 5 0 109.216 108.836 0.380 0.002 0.516
H192 C19 #19 H193 5 1 5 0 108.110 108.836 -0.726 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 5.9548
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.887 -1.090 0.025 0.028 -0.411
C6 C1 #1 C2 37 37 37 0 118.887 -1.090 0.025 0.028 -0.411
C2 C1 #1 N7 37 37 40 0 120.149 -1.484 0.025 -0.040 0.429
N7 C1 #1 C2 40 37 37 0 120.149 -1.484 0.002 -0.007 0.901
C6 C1 #1 N7 37 37 40 0 120.147 -1.486 0.025 -0.040 0.429
N7 C1 #1 C6 40 37 37 0 120.147 -1.486 0.002 -0.007 0.901
C1 C2 #2 C3 37 37 37 0 120.779 0.802 0.025 -0.021 -0.411
C3 C2 #2 C1 37 37 37 0 120.779 0.802 0.023 -0.019 -0.411
C1 C2 #2 H2 37 37 5 0 120.237 -0.334 0.025 -0.005 0.250
H2 C2 #2 C1 5 37 37 0 120.237 -0.334 0.003 -0.001 0.279
C3 C2 #2 H2 37 37 5 0 118.984 -1.587 0.023 -0.023 0.250
H2 C2 #2 C3 5 37 37 0 118.984 -1.587 0.003 -0.003 0.279
C2 C3 #3 C4 37 37 37 0 119.456 -0.521 0.023 0.013 -0.411
C4 C3 #3 C2 37 37 37 0 119.456 -0.521 0.021 0.012 -0.411
C2 C3 #3 H3 37 37 5 0 119.804 -0.767 0.023 -0.011 0.250
H3 C3 #3 C2 5 37 37 0 119.804 -0.767 0.003 -0.002 0.279
C4 C3 #3 H3 37 37 5 0 120.722 0.151 0.021 0.002 0.250
H3 C3 #3 C4 5 37 37 0 120.722 0.151 0.003 0.000 0.279
C3 C4 #4 C5 37 37 37 0 120.496 0.519 0.021 -0.011 -0.411
C5 C4 #4 C3 37 37 37 0 120.496 0.519 0.023 -0.012 -0.411
C3 C4 #4 S8 37 37 18 0 120.172 6.181 0.021 0.100 0.300
S8 C4 #4 C3 18 37 37 0 120.172 6.181 0.006 0.044 0.500
C5 C4 #4 S8 37 37 18 0 119.320 5.329 0.023 0.090 0.300
S8 C4 #4 C5 18 37 37 0 119.320 5.329 0.006 0.038 0.500
C4 C5 #5 C6 37 37 37 0 119.448 -0.529 0.023 0.012 -0.411
C6 C5 #5 C4 37 37 37 0 119.448 -0.529 0.023 0.013 -0.411
C4 C5 #5 H5 37 37 5 0 120.667 0.096 0.023 0.001 0.250
H5 C5 #5 C4 5 37 37 0 120.667 0.096 0.003 0.000 0.279
C6 C5 #5 H5 37 37 5 0 119.881 -0.690 0.023 -0.010 0.250
H5 C5 #5 C6 5 37 37 0 119.881 -0.690 0.003 -0.001 0.279
C1 C6 #6 C5 37 37 37 0 120.763 0.786 0.025 -0.020 -0.411
C5 C6 #6 C1 37 37 37 0 120.763 0.786 0.023 -0.019 -0.411
C1 C6 #6 H6 37 37 5 0 120.198 -0.373 0.025 -0.006 0.250
H6 C6 #6 C1 5 37 37 0 120.198 -0.373 0.003 -0.001 0.279
C5 C6 #6 H6 37 37 5 0 119.039 -1.532 0.023 -0.022 0.250
H6 C6 #6 C5 5 37 37 0 119.039 -1.532 0.003 -0.003 0.279
C1 N7 #7 H71 37 40 28 0 113.738 3.450 0.002 0.008 0.423
H71 N7 #7 C1 28 40 37 0 113.738 3.450 -0.003 -0.004 0.186
C1 N7 #7 H72 37 40 28 0 113.759 3.471 0.002 0.008 0.423
H72 N7 #7 C1 28 40 37 0 113.759 3.471 -0.003 -0.005 0.186
H71 N7 #7 H72 28 40 28 0 112.209 3.049 -0.003 -0.002 0.094
H72 N7 #7 H71 28 40 28 0 112.209 3.049 -0.003 -0.002 0.094
C4 S8 #8 O9 37 18 32 0 106.245 0.965 0.006 0.004 0.300
O9 S8 #8 C4 32 18 37 0 106.245 0.965 0.001 0.001 0.300
C4 S8 #8 O10 37 18 32 0 109.438 4.158 0.006 0.018 0.300
O10 S8 #8 C4 32 18 37 0 109.438 4.158 -0.002 -0.007 0.300
C4 S8 #8 N11 37 18 43 0 104.060 4.860 0.006 0.021 0.300
N11 S8 #8 C4 43 18 37 0 104.060 4.860 -0.051 -0.185 0.300
O9 S8 #8 O10 32 18 32 0 119.875 -1.049 0.001 -0.001 0.404
O10 S8 #8 O9 32 18 32 0 119.875 -1.049 -0.002 0.002 0.404
O9 S8 #8 N11 32 18 43 0 105.844 -2.704 0.001 -0.002 0.384
N11 S8 #8 O9 43 18 32 0 105.844 -2.704 -0.051 0.097 0.281
O10 S8 #8 N11 32 18 43 0 110.190 1.642 -0.002 -0.003 0.384
N11 S8 #8 O10 43 18 32 0 110.190 1.642 -0.051 -0.059 0.281
S8 N11 #11 C12 18 43 37 0 117.472 5.340 -0.051 -0.339 0.500
C12 N11 #11 S8 37 43 18 0 117.472 5.340 -0.039 -0.158 0.300
S8 N11 #11 H11 18 43 28 0 113.925 -2.956 -0.051 0.131 0.350
H11 N11 #11 S8 28 43 18 0 113.925 -2.956 -0.016 0.006 0.050
C12 N11 #11 H11 37 43 28 0 113.254 -0.096 -0.039 0.003 0.300
H11 N11 #11 C12 28 43 37 0 113.254 -0.096 -0.016 0.000 0.100
N11 C12 #12 N13 43 37 38 0 113.223 -2.132 -0.039 0.063 0.300
N13 C12 #12 N11 38 37 43 0 113.223 -2.132 0.003 -0.005 0.300
N11 C12 #12 N17 43 37 38 0 119.114 3.759 -0.039 -0.111 0.300
N17 C12 #12 N11 38 37 43 0 119.114 3.759 -0.001 -0.002 0.300
N13 C12 #12 N17 38 37 38 0 126.566 -2.372 0.003 0.009 -0.516
N17 C12 #12 N13 38 37 38 0 126.566 -2.372 -0.001 -0.002 -0.516
C12 N13 #13 C14 37 38 37 0 115.852 0.446 0.003 -0.001 -0.342
C14 N13 #13 C12 37 38 37 0 115.852 0.446 0.015 -0.006 -0.342
N13 C14 #14 C15 38 37 37 0 122.344 -3.795 0.015 0.066 -0.466
C15 C14 #14 N13 37 37 38 0 122.344 -3.795 0.009 0.036 -0.424
N13 C14 #14 C18 38 37 1 0 117.414 -1.018 0.015 -0.011 0.300
C18 C14 #14 N13 1 37 38 0 117.414 -1.018 0.013 -0.010 0.300
C15 C14 #14 C18 37 37 1 0 120.239 -0.180 0.009 -0.001 0.311
C18 C14 #14 C15 1 37 37 0 120.239 -0.180 0.013 -0.003 0.485
C14 C15 #15 C16 37 37 37 0 116.681 -3.296 0.009 0.030 -0.411
C16 C15 #15 C14 37 37 37 0 116.681 -3.296 0.008 0.028 -0.411
C14 C15 #15 H15 37 37 5 0 121.690 1.119 0.009 0.006 0.250
H15 C15 #15 C14 5 37 37 0 121.690 1.119 -0.001 -0.001 0.279
C16 C15 #15 H15 37 37 5 0 121.627 1.056 0.008 0.006 0.250
H15 C15 #15 C16 5 37 37 0 121.627 1.056 -0.001 -0.001 0.279
C15 C16 #16 N17 37 37 38 0 122.232 -3.907 0.008 0.035 -0.424
N17 C16 #16 C15 38 37 37 0 122.232 -3.907 0.013 0.060 -0.466
C15 C16 #16 C19 37 37 1 0 120.432 0.013 0.008 0.000 0.311
C19 C16 #16 C15 1 37 37 0 120.432 0.013 0.013 0.000 0.485
N17 C16 #16 C19 38 37 1 0 117.334 -1.098 0.013 -0.011 0.300
C19 C16 #16 N17 1 37 38 0 117.334 -1.098 0.013 -0.010 0.300
C12 N17 #17 C16 37 38 37 0 116.135 0.729 -0.001 0.000 -0.342
C16 N17 #17 C12 37 38 37 0 116.135 0.729 0.013 -0.008 -0.342
C14 C18 #18 H181 37 1 5 0 110.859 1.368 0.013 0.013 0.287
H181 C18 #18 C14 5 1 37 0 110.859 1.368 0.002 0.000 0.074
C14 C18 #18 H182 37 1 5 0 110.208 0.717 0.013 0.007 0.287
H182 C18 #18 C14 5 1 37 0 110.208 0.717 0.001 0.000 0.074
C14 C18 #18 H183 37 1 5 0 110.227 0.736 0.013 0.007 0.287
H183 C18 #18 C14 5 1 37 0 110.227 0.736 0.001 0.000 0.074
H181 C18 #18 H182 5 1 5 0 108.152 -0.684 0.002 0.000 0.115
H182 C18 #18 H181 5 1 5 0 108.152 -0.684 0.001 0.000 0.115
H181 C18 #18 H183 5 1 5 0 108.121 -0.715 0.002 0.000 0.115
H183 C18 #18 H181 5 1 5 0 108.121 -0.715 0.001 0.000 0.115
H182 C18 #18 H183 5 1 5 0 109.212 0.376 0.001 0.000 0.115
H183 C18 #18 H182 5 1 5 0 109.212 0.376 0.001 0.000 0.115
C16 C19 #19 H191 37 1 5 0 110.205 0.714 0.013 0.007 0.287
H191 C19 #19 C16 5 1 37 0 110.205 0.714 0.001 0.000 0.074
C16 C19 #19 H192 37 1 5 0 110.877 1.386 0.013 0.013 0.287
H192 C19 #19 C16 5 1 37 0 110.877 1.386 0.002 0.000 0.074
C16 C19 #19 H193 37 1 5 0 110.233 0.742 0.013 0.007 0.287
H193 C19 #19 C16 5 1 37 0 110.233 0.742 0.001 0.000 0.074
H191 C19 #19 H192 5 1 5 0 108.138 -0.698 0.001 0.000 0.115
H192 C19 #19 H191 5 1 5 0 108.138 -0.698 0.002 0.000 0.115
H191 C19 #19 H193 5 1 5 0 109.216 0.380 0.001 0.000 0.115
H193 C19 #19 H191 5 1 5 0 109.216 0.380 0.001 0.000 0.115
H192 C19 #19 H193 5 1 5 0 108.110 -0.726 0.002 0.000 0.115
H193 C19 #19 H192 5 1 5 0 108.110 -0.726 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1637
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N7 #7 37 37 37 40 -8.927 0.080 0.046
C2 C1 N7 C6 #6 37 37 40 37 9.040 0.082 0.046
C6 C1 N7 C2 #2 37 37 40 37 -9.039 0.082 0.046
C1 C2 C3 H2 #20 37 37 37 5 -0.119 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 0.118 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 -0.117 0.000 0.015
C2 C3 C4 H3 #21 37 37 37 5 1.309 0.001 0.015
C2 C3 H3 C4 #4 37 37 5 37 -1.314 0.001 0.015
C4 C3 H3 C2 #2 37 37 5 37 1.326 0.001 0.015
C3 C4 C5 S8 #8 37 37 37 18 -1.129 0.001 0.035
C3 C4 S8 C5 #5 37 37 18 37 1.125 0.001 0.035
C5 C4 S8 C3 #3 37 37 18 37 -1.116 0.001 0.035
C4 C5 C6 H5 #22 37 37 37 5 0.594 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 -0.601 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.597 0.000 0.015
C1 C6 C5 H6 #23 37 37 37 5 0.266 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 -0.265 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 0.262 0.000 0.015
C1 N7 H71 H72 #25 37 40 28 28 -44.397 0.173 0.004
C1 N7 H72 H71 #24 37 40 28 28 44.406 0.173 0.004
H71 N7 H72 C1 #1 28 40 28 37 -43.769 0.168 0.004
S8 N11 C12 H11 #26 18 43 37 28 39.547 0.000 0.000
S8 N11 H11 C12 #12 18 43 28 37 -38.171 0.000 0.000
C12 N11 H11 S8 #8 37 43 28 18 37.942 0.000 0.000
N11 C12 N13 N17 #17 43 37 38 38 9.764 0.073 0.035
N11 C12 N17 N13 #13 43 37 38 38 -10.275 0.081 0.035
N13 C12 N17 N11 #11 38 37 38 43 11.188 0.096 0.035
N13 C14 C15 C18 #18 38 37 37 1 -0.440 0.000 0.035
N13 C14 C18 C15 #15 38 37 1 37 0.418 0.000 0.035
C15 C14 C18 N13 #13 37 37 1 38 -0.430 0.000 0.035
C14 C15 C16 H15 #27 37 37 37 5 -0.490 0.000 0.015
C14 C15 H15 C16 #16 37 37 5 37 0.514 0.000 0.015
C16 C15 H15 C14 #14 37 37 5 37 -0.514 0.000 0.015
C15 C16 N17 C19 #19 37 37 38 1 -0.506 0.000 0.035
C15 C16 C19 N17 #17 37 37 1 38 0.496 0.000 0.035
N17 C16 C19 C15 #15 38 37 1 37 -0.482 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.0154
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 -2.551 0.014 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 178.958 0.002 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 2.473 0.013 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 -178.212 0.007 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 -4.697 0.047 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 175.611 0.041 0.000 7.000 0.000
C2 C1 #1 N7 #7 H71 37 37 40 28 0 30.238 2.989 0.715 2.628 3.355
C2 C1 #1 N7 #7 H72 37 37 40 28 0 160.384 1.127 0.715 2.628 3.355
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.252 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 S8 37 37 37 18 0 178.946 0.002 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 4.737 0.048 0.000 7.000 0.000
C3 C2 #2 C1 #1 N7 37 37 37 40 0 174.400 0.067 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.214 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.523 0.000 0.000 7.000 0.000
C3 C4 #4 S8 #8 O9 37 37 18 32 0 -136.762 -0.976 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 O10 37 37 18 32 0 -5.993 -0.778 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 N11 37 37 18 43 0 111.761 -1.784 0.228 -1.741 -0.371
C4 C3 #3 C2 #2 H2 37 37 37 5 0 177.585 0.012 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 -177.832 0.010 0.000 7.000 0.000
C4 S8 #8 N11 #11 C12 37 18 43 37 0 -81.268 -0.794 -1.519 -0.328 1.437
C4 S8 #8 N11 #11 H11 37 18 43 28 0 142.884 -2.214 -2.014 -1.646 -2.068
C5 C4 #4 C3 #3 H3 37 37 37 5 0 178.729 0.003 0.000 7.000 0.000
C5 C4 #4 S8 #8 O9 37 37 18 32 0 41.947 -0.708 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 O10 37 37 18 32 0 172.717 -0.038 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 N11 37 37 18 43 0 -69.530 -1.397 0.228 -1.741 -0.371
C5 C6 #6 C1 #1 N7 37 37 37 40 0 -174.360 0.068 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 -175.400 0.045 0.000 7.000 0.000
C6 C1 #1 N7 #7 H71 37 37 40 28 0 -160.230 1.143 0.715 2.628 3.355
C6 C1 #1 N7 #7 H72 37 37 40 28 0 -30.085 2.997 0.715 2.628 3.355
C6 C5 #5 C4 #4 S8 37 37 37 18 0 -178.919 0.002 0.000 7.000 0.000
N7 C1 #1 C2 #2 H2 40 37 37 5 0 -5.738 0.070 0.000 7.000 0.000
N7 C1 #1 C6 #6 H6 40 37 37 5 0 5.948 0.075 0.000 7.000 0.000
S8 C4 #4 C3 #3 H3 18 37 37 5 0 -2.576 0.014 0.000 7.000 0.000
S8 C4 #4 C5 #5 H5 18 37 37 5 0 1.771 0.007 0.000 7.000 0.000
S8 N11 #11 C12 #12 N13 18 43 37 38 0 -144.896 1.799 0.000 2.000 1.800
S8 N11 #11 C12 #12 N17 18 43 37 38 0 46.297 1.267 0.000 2.000 1.800
O9 S8 #8 N11 #11 C12 32 18 43 37 0 166.965 0.229 0.812 1.513 1.266
O9 S8 #8 N11 #11 H11 32 18 43 28 0 31.117 0.581 0.528 0.342 0.000
O10 S8 #8 N11 #11 C12 32 18 43 37 0 35.966 1.695 0.812 1.513 1.266
O10 S8 #8 N11 #11 H11 32 18 43 28 0 -99.882 0.551 0.528 0.342 0.000
N11 C12 #12 N13 #13 C14 43 37 38 37 0 -173.001 0.104 0.000 7.000 0.000
N11 C12 #12 N17 #17 C16 43 37 38 37 0 172.329 0.125 0.000 7.000 0.000
C12 N13 #13 C14 #14 C15 37 38 37 37 0 2.159 0.010 0.000 7.000 0.000
C12 N13 #13 C14 #14 C18 37 38 37 1 0 -178.336 0.006 0.000 7.000 0.000
C12 N17 #17 C16 #16 C15 37 38 37 37 0 -2.084 0.009 0.000 7.000 0.000
C12 N17 #17 C16 #16 C19 37 38 37 1 0 178.486 0.005 0.000 7.000 0.000
N13 C12 #12 N11 #11 H11 38 37 43 28 0 -8.764 1.753 0.000 2.000 1.800
N13 C12 #12 N17 #17 C16 38 37 38 37 0 5.161 0.057 0.000 7.000 0.000
N13 C14 #14 C15 #15 C16 38 37 37 37 0 0.364 0.000 0.000 7.000 0.000
N13 C14 #14 C15 #15 H15 38 37 37 5 0 179.788 0.000 0.000 7.000 0.000
N13 C14 #14 C18 #18 H181 38 37 1 5 0 1.090 0.200 0.000 0.000 0.200
N13 C14 #14 C18 #18 H182 38 37 1 5 0 -118.614 0.200 0.000 0.000 0.200
N13 C14 #14 C18 #18 H183 38 37 1 5 0 120.768 0.200 0.000 0.000 0.200
C14 N13 #13 C12 #12 N17 37 38 37 38 0 -5.191 0.057 0.000 7.000 0.000
C14 C15 #15 C16 #16 N17 37 37 37 38 0 -0.409 0.000 0.000 7.000 0.000
C14 C15 #15 C16 #16 C19 37 37 37 1 0 179.004 0.002 0.000 7.000 0.000
C15 C14 #14 C18 #18 H181 37 37 1 5 0 -179.394 0.000 0.000 -0.420 0.391
C15 C14 #14 C18 #18 H182 37 37 1 5 0 60.902 -0.320 0.000 -0.420 0.391
C15 C14 #14 C18 #18 H183 37 37 1 5 0 -59.717 -0.313 0.000 -0.420 0.391
C15 C16 #16 C19 #19 H191 37 37 1 5 0 -60.937 -0.321 0.000 -0.420 0.391
C15 C16 #16 C19 #19 H192 37 37 1 5 0 179.368 0.000 0.000 -0.420 0.391
C15 C16 #16 C19 #19 H193 37 37 1 5 0 59.689 -0.313 0.000 -0.420 0.391
C16 C15 #15 C14 #14 C18 37 37 37 1 0 -179.127 0.002 0.000 7.000 0.000
N17 C12 #12 N11 #11 H11 38 37 43 28 0 -177.572 0.011 0.000 2.000 1.800
N17 C16 #16 C15 #15 H15 38 37 37 5 0 -179.834 0.000 0.000 7.000 0.000
N17 C16 #16 C19 #19 H191 38 37 1 5 0 118.504 0.200 0.000 0.000 0.200
N17 C16 #16 C19 #19 H192 38 37 1 5 0 -1.191 0.200 0.000 0.000 0.200
N17 C16 #16 C19 #19 H193 38 37 1 5 0 -120.870 0.200 0.000 0.000 0.200
C18 C14 #14 C15 #15 H15 1 37 37 5 0 0.297 0.000 0.000 7.000 0.000
C19 C16 #16 C15 #15 H15 1 37 37 5 0 -0.421 0.000 0.000 7.000 0.000
H2 C2 #2 C3 #3 H3 5 37 37 5 0 -0.907 0.002 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 1.483 0.005 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.3178
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-146.784 32.622 68.208 -35.587 -186.791 7.385
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.800 3.888 5.718 -1.830 -0.079 4.193 0.068
C5 #5 C2 #2 2.791 4.007 5.873 -1.866 1.972 4.193 0.068
C6 #6 C3 #3 2.792 4.002 5.867 -1.865 1.972 4.193 0.068
N7 #7 C3 #3 3.706 -0.035 0.209 -0.244 8.951 4.055 0.068
N7 #7 C4 #4 4.195 -0.065 0.044 -0.109 0.634 4.055 0.068
N7 #7 C5 #5 3.706 -0.035 0.209 -0.244 8.951 4.055 0.068
S8 #8 C1 #1 4.575 -0.098 0.032 -0.130 10.389 4.100 0.133
S8 #8 C2 #2 4.053 -0.133 0.155 -0.288 -13.176 4.100 0.133
S8 #8 C6 #6 4.045 -0.133 0.158 -0.291 -13.199 4.100 0.133
O9 #9 C3 #3 3.762 -0.057 0.121 -0.178 6.370 3.955 0.064
O9 #9 C5 #5 3.018 0.793 1.534 -0.742 7.914 3.955 0.064
O9 #9 C6 #6 4.362 -0.050 0.018 -0.068 7.338 3.955 0.064
O10 #10 C2 #2 4.361 -0.050 0.018 -0.068 7.340 3.955 0.064
O10 #10 C3 #3 2.966 1.003 1.832 -0.829 8.051 3.955 0.064
O10 #10 C5 #5 3.911 -0.064 0.074 -0.138 6.130 3.955 0.064
N11 #11 C3 #3 3.712 -0.036 0.205 -0.241 7.517 4.055 0.068
N11 #11 C5 #5 3.301 0.294 0.810 -0.516 8.439 4.055 0.068
N11 #11 C6 #6 4.574 -0.047 0.014 -0.062 8.154 4.055 0.068
C12 #12 C3 #3 3.947 -0.056 0.146 -0.201 -10.207 4.193 0.068
C12 #12 C4 #4 3.362 0.388 0.957 -0.569 -0.538 4.193 0.068
C12 #12 C5 #5 4.127 -0.067 0.083 -0.150 -9.766 4.193 0.068
C12 #12 O9 #9 3.753 -0.056 0.125 -0.181 -34.862 3.955 0.064
C12 #12 O10 #10 2.914 1.257 2.185 -0.928 -44.727 3.955 0.064
N13 #13 S8 #8 3.718 -0.126 0.231 -0.357 -59.306 3.876 0.136
N13 #13 O10 #10 3.937 -0.064 0.031 -0.095 33.563 3.680 0.074
C14 #14 S8 #8 4.835 -0.075 0.015 -0.090 16.377 4.100 0.133
C14 #14 N11 #11 3.504 0.059 0.410 -0.351 -8.832 4.055 0.068
C15 #15 N11 #11 4.051 -0.068 0.069 -0.137 9.196 4.055 0.068
C15 #15 C12 #12 2.671 6.032 8.499 -2.467 -11.245 4.193 0.068
C16 #16 C3 #3 4.280 -0.066 0.052 -0.119 -1.915 4.193 0.068
C16 #16 C4 #4 4.388 -0.063 0.038 -0.101 -0.112 4.193 0.068
C16 #16 S8 #8 4.316 -0.122 0.069 -0.191 18.325 4.100 0.133
C16 #16 O10 #10 4.193 -0.057 0.030 -0.088 -8.470 3.955 0.064
C16 #16 N11 #11 3.550 0.029 0.351 -0.323 -8.719 4.055 0.068
C16 #16 N13 #13 2.726 3.019 4.557 -1.537 -9.260 3.995 0.065
N17 #17 C2 #2 4.214 -0.059 0.033 -0.092 7.243 3.995 0.065
N17 #17 C3 #3 3.261 0.269 0.758 -0.489 9.328 3.995 0.065
N17 #17 C4 #4 3.128 0.553 1.192 -0.639 0.583 3.995 0.065
N17 #17 C5 #5 4.009 -0.065 0.063 -0.128 7.609 3.995 0.065
N17 #17 S8 #8 3.001 1.358 2.784 -1.426 -73.224 3.876 0.136
N17 #17 O10 #10 3.089 0.163 0.623 -0.460 42.635 3.680 0.074
N17 #17 C14 #14 2.723 3.058 4.608 -1.550 -9.271 3.995 0.065
C18 #18 C12 #12 3.644 -0.008 0.267 -0.275 7.923 4.075 0.067
C18 #18 C16 #16 3.743 -0.039 0.193 -0.231 1.569 4.075 0.067
C18 #18 N17 #17 4.222 -0.054 0.020 -0.074 -6.916 3.843 0.069
C19 #19 C3 #3 4.361 -0.058 0.028 -0.085 -1.620 4.075 0.067
C19 #19 C12 #12 3.641 -0.007 0.270 -0.277 7.930 4.075 0.067
C19 #19 N13 #13 4.225 -0.054 0.020 -0.074 -6.912 3.843 0.069
C19 #19 C14 #14 3.744 -0.039 0.192 -0.231 1.568 4.075 0.067
H2 #20 C4 #4 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025
H2 #20 C5 #5 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H2 #20 C6 #6 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025
H2 #20 N7 #7 2.665 0.479 0.868 -0.389 -12.382 3.563 0.030
H3 #21 C1 #1 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025
H3 #21 C5 #5 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H3 #21 C6 #6 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H3 #21 S8 #8 2.907 0.338 0.807 -0.470 18.284 3.643 0.054
H3 #21 O10 #10 2.565 0.436 0.838 -0.402 -12.381 3.368 0.034
H3 #21 C12 #12 3.908 -0.024 0.017 -0.040 10.306 3.793 0.025
H3 #21 C16 #16 4.020 -0.022 0.012 -0.034 2.038 3.793 0.025
H3 #21 N17 #17 3.144 -0.015 0.102 -0.117 -9.669 3.450 0.032
H3 #21 H2 #20 2.465 0.063 0.208 -0.145 2.228 2.970 0.022
H5 #22 C1 #1 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #22 C2 #2 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H5 #22 C3 #3 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H5 #22 S8 #8 2.887 0.379 0.870 -0.491 18.408 3.643 0.054
H5 #22 O9 #9 2.752 0.138 0.394 -0.256 -11.555 3.368 0.034
H5 #22 N11 #11 3.180 -0.002 0.122 -0.125 -11.673 3.563 0.030
H6 #23 C2 #2 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H6 #23 C3 #3 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H6 #23 C4 #4 3.393 -0.003 0.098 -0.102 -0.098 3.793 0.025
H6 #23 N7 #7 2.665 0.480 0.869 -0.390 -12.384 3.563 0.030
H6 #23 H5 #22 2.467 0.061 0.206 -0.144 2.227 2.970 0.022
H71 #24 C2 #2 2.587 0.408 0.778 -0.370 -5.667 3.403 0.031
H71 #24 C6 #6 3.279 -0.030 0.050 -0.080 -4.489 3.403 0.031
H71 #24 H2 #20 2.424 0.015 0.121 -0.106 8.055 2.792 0.021
H72 #25 C2 #2 3.279 -0.030 0.050 -0.080 -4.489 3.403 0.031
H72 #25 C6 #6 2.587 0.408 0.779 -0.370 -5.668 3.403 0.031
H72 #25 H6 #23 2.422 0.015 0.122 -0.107 8.060 2.792 0.021
H11 #26 C4 #4 3.553 -0.029 0.018 -0.047 -0.261 3.403 0.031
H11 #26 O9 #9 2.583 -0.018 0.012 -0.030 -25.818 2.494 0.019
H11 #26 N13 #13 2.340 -0.011 0.050 -0.061 -27.136 2.540 0.018
H11 #26 C14 #14 3.684 -0.026 0.011 -0.037 6.219 3.403 0.031
H15 #27 C12 #12 3.754 -0.025 0.028 -0.053 10.725 3.793 0.025
H15 #27 N13 #13 3.375 -0.032 0.042 -0.074 -6.763 3.450 0.032
H15 #27 N17 #17 3.372 -0.031 0.043 -0.074 -6.769 3.450 0.032
H15 #27 C18 #18 2.733 0.371 0.705 -0.334 1.927 3.599 0.028
H15 #27 C19 #19 2.735 0.367 0.700 -0.333 1.925 3.599 0.028
H181 #28 C12 #12 3.847 -0.024 0.020 -0.045 0.000 3.793 0.025
H181 #28 N13 #13 2.516 0.708 1.201 -0.493 0.000 3.450 0.032
H181 #28 C15 #15 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025
H182 #29 N13 #13 3.147 -0.015 0.101 -0.116 0.000 3.450 0.032
H182 #29 C15 #15 2.813 0.443 0.783 -0.340 0.000 3.793 0.025
H182 #29 H15 #27 2.793 -0.018 0.047 -0.064 0.000 2.970 0.022
H183 #30 N13 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H183 #30 C15 #15 2.805 0.458 0.804 -0.346 0.000 3.793 0.025
H183 #30 H15 #27 2.776 -0.017 0.051 -0.067 0.000 2.970 0.022
H191 #31 C15 #15 2.815 0.438 0.776 -0.338 0.000 3.793 0.025
H191 #31 N17 #17 3.143 -0.015 0.102 -0.117 0.000 3.450 0.032
H191 #31 H15 #27 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022
H192 #32 C2 #2 3.787 -0.025 0.025 -0.050 0.000 3.793 0.025
H192 #32 C3 #3 3.508 -0.016 0.066 -0.082 0.000 3.793 0.025
H192 #32 C12 #12 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025
H192 #32 C15 #15 3.407 -0.005 0.094 -0.099 0.000 3.793 0.025
H192 #32 N17 #17 2.513 0.717 1.213 -0.496 0.000 3.450 0.032
H193 #33 C15 #15 2.808 0.453 0.798 -0.344 0.000 3.793 0.025
H193 #33 N17 #17 3.158 -0.017 0.097 -0.114 0.000 3.450 0.032
H193 #33 H15 #27 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
ALPHA-(ISOPROPYLAMINO)SALICYLPHOSPHONIC ACID HEMIHYDRATE 981051408
New Structure Name/Conformational Index: COWTIR
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO3 O1 #2 OPO2 O2 #3 O2P O3 #4 O2P
O12 #5 OC=C N1 #6 NR+ C1 #7 CR C2 #8 CR
C3 #9 CR C4 #10 CR C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB
H1 #17 HOP H2 #18 HC H3 #19 HNR+ H4 #20 HNR+
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HOCC
H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32
O12 #5 6 N1 #6 34 C1 #7 1 C2 #8 1
C3 #9 1 C4 #10 1 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37
H1 #17 24 H2 #18 5 H3 #19 36 H4 #20 36
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 29
H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 O2 #3 -0.500 O3 #4 -0.500
O12 #5 0.000 N1 #6 1.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.171 O1 #2 -0.771 O2 #3 -0.950 O3 #4 -0.950
O12 #5 -0.532 N1 #6 -0.906 C1 #7 0.646 C2 #8 0.503
C3 #9 0.000 C4 #10 0.000 C11 #11 -0.143 C12 #12 0.083
C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150
H1 #17 0.500 H2 #18 0.000 H3 #19 0.450 H4 #20 0.450
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.450
H13 #29 0.150 H14 #30 0.150 H15 #31 0.150 H16 #32 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -71.22738
Bond Stretching 5.46464
Angle Bending 14.22631
Out-of-Plane Bending 0.00541
Stretch-Bend -2.80272
Bond Torsion
Rotatable Bonds -8.91612
Ring Bonds 0.10719
Total Torsion -8.80893
Nonbonded
vdW Repulsion 59.85730
vdW Attraction -34.15564
Net vdW 25.70166
Electrostatic -105.01374
RMS gradient = 2.74E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #2 25 6 0 1.621 1.630 -0.009 0.028 5.243
P1 #1 O2 #3 25 32 0 1.493 1.510 -0.017 0.183 8.296
P1 #1 O3 #4 25 32 0 1.513 1.510 0.003 0.005 8.296
P1 #1 C1 #7 25 1 0 1.929 1.810 0.119 2.410 2.980
O1 #2 H1 #17 6 24 0 0.982 0.981 0.001 0.000 7.403
O12 #5 C12 #12 6 37 0 1.367 1.376 -0.009 0.030 5.614
O12 #5 H12 #28 6 29 0 0.994 0.973 0.021 0.232 7.839
N1 #6 C1 #7 34 1 0 1.538 1.480 0.058 0.839 3.844
N1 #6 C2 #8 34 1 0 1.470 1.480 -0.010 0.027 3.844
N1 #6 H3 #19 34 36 0 1.031 1.028 0.003 0.004 6.163
N1 #6 H4 #20 34 36 0 1.053 1.028 0.025 0.263 6.163
C1 #7 C11 #11 1 37 0 1.506 1.486 0.020 0.141 4.957
C1 #7 H2 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #8 C3 #9 1 1 0 1.524 1.508 0.016 0.078 4.258
C2 #8 C4 #10 1 1 0 1.523 1.508 0.015 0.071 4.258
C2 #8 H5 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #9 H6 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #9 H7 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C3 #9 H8 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #10 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #10 H10 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #10 H11 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #11 C12 #12 37 37 0 1.398 1.374 0.024 0.222 5.573
C11 #11 C16 #16 37 37 0 1.402 1.374 0.028 0.290 5.573
C12 #12 C13 #13 37 37 0 1.389 1.374 0.015 0.086 5.573
C13 #13 C14 #14 37 37 0 1.393 1.374 0.019 0.138 5.573
C13 #13 H13 #29 37 5 0 1.086 1.084 0.002 0.002 5.306
C14 #14 C15 #15 37 37 0 1.395 1.374 0.021 0.175 5.573
C14 #14 H14 #30 37 5 0 1.087 1.084 0.003 0.004 5.306
C15 #15 C16 #16 37 37 0 1.397 1.374 0.023 0.211 5.573
C15 #15 H15 #31 37 5 0 1.088 1.084 0.004 0.006 5.306
C16 #16 H16 #32 37 5 0 1.089 1.084 0.005 0.009 5.306
TOTAL BOND STRAIN ENERGY = 5.4646
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 108.340 109.688 -1.348 0.060 1.501
O1 P1 #1 O3 6 25 32 0 105.056 109.688 -4.632 0.729 1.501
O1 P1 #1 C1 6 25 1 0 102.833 98.288 4.545 0.611 1.394
O2 P1 #1 O3 32 25 32 0 125.385 122.857 2.528 0.172 1.248
O2 P1 #1 C1 32 25 1 0 112.158 107.891 4.267 0.459 1.186
O3 P1 #1 C1 32 25 1 0 100.706 107.891 -7.185 1.409 1.186
P1 O1 #2 H1 25 6 24 0 105.046 118.533 -13.487 2.648 0.607
C12 O12 #5 H12 37 6 29 0 105.187 105.409 -0.222 0.001 0.726
C1 N1 #6 C2 1 34 1 0 118.553 112.251 6.302 0.718 0.862
C1 N1 #6 H3 1 34 36 0 104.497 111.206 -6.709 0.595 0.576
C1 N1 #6 H4 1 34 36 0 100.497 111.206 -10.709 1.556 0.576
C2 N1 #6 H3 1 34 36 0 114.168 111.206 2.962 0.108 0.576
C2 N1 #6 H4 1 34 36 0 114.134 111.206 2.928 0.106 0.576
H3 N1 #6 H4 36 34 36 0 102.973 107.787 -4.814 0.304 0.578
P1 C1 #7 N1 25 1 34 0 106.435 119.271 -12.836 3.066 0.779
P1 C1 #7 C11 25 1 37 0 116.355 113.945 2.410 0.098 0.784
P1 C1 #7 H2 25 1 5 0 103.207 109.486 -6.279 0.439 0.487
N1 C1 #7 C11 34 1 37 0 112.261 111.275 0.986 0.023 1.075
N1 C1 #7 H2 34 1 5 0 106.063 106.224 -0.161 0.000 0.872
C11 C1 #7 H2 37 1 5 0 111.644 109.491 2.153 0.063 0.627
N1 C2 #8 C3 34 1 1 0 108.000 106.493 1.507 0.058 1.179
N1 C2 #8 C4 34 1 1 0 110.001 106.493 3.508 0.310 1.179
N1 C2 #8 H5 34 1 5 0 107.752 106.224 1.528 0.044 0.872
C3 C2 #8 C4 1 1 1 0 110.943 109.608 1.335 0.033 0.851
C3 C2 #8 H5 1 1 5 0 109.351 110.549 -1.198 0.020 0.636
C4 C2 #8 H5 1 1 5 0 110.699 110.549 0.150 0.000 0.636
C2 C3 #9 H6 1 1 5 0 110.659 110.549 0.110 0.000 0.636
C2 C3 #9 H7 1 1 5 0 110.958 110.549 0.409 0.002 0.636
C2 C3 #9 H8 1 1 5 0 111.529 110.549 0.980 0.013 0.636
H6 C3 #9 H7 5 1 5 0 107.631 108.836 -1.205 0.017 0.516
H6 C3 #9 H8 5 1 5 0 107.959 108.836 -0.877 0.009 0.516
H7 C3 #9 H8 5 1 5 0 107.953 108.836 -0.883 0.009 0.516
C2 C4 #10 H9 1 1 5 0 110.481 110.549 -0.068 0.000 0.636
C2 C4 #10 H10 1 1 5 0 111.683 110.549 1.134 0.018 0.636
C2 C4 #10 H11 1 1 5 0 111.507 110.549 0.958 0.013 0.636
H9 C4 #10 H10 5 1 5 0 107.276 108.836 -1.560 0.028 0.516
H9 C4 #10 H11 5 1 5 0 107.782 108.836 -1.054 0.013 0.516
H10 C4 #10 H11 5 1 5 0 107.923 108.836 -0.913 0.009 0.516
C1 C11 #11 C12 1 37 37 0 120.887 120.419 0.468 0.004 0.803
C1 C11 #11 C16 1 37 37 0 120.852 120.419 0.433 0.003 0.803
C12 C11 #11 C16 37 37 37 0 118.251 119.977 -1.726 0.044 0.669
O12 C12 #12 C11 6 37 37 0 119.694 116.495 3.199 0.212 0.968
O12 C12 #12 C13 6 37 37 0 118.425 116.495 1.930 0.078 0.968
C11 C12 #12 C13 37 37 37 0 121.878 119.977 1.901 0.052 0.669
C12 C13 #13 C14 37 37 37 0 119.259 119.977 -0.718 0.008 0.669
C12 C13 #13 H13 37 37 5 0 120.403 120.571 -0.168 0.000 0.563
C14 C13 #13 H13 37 37 5 0 120.331 120.571 -0.240 0.001 0.563
C13 C14 #14 C15 37 37 37 0 120.001 119.977 0.024 0.000 0.669
C13 C14 #14 H14 37 37 5 0 119.961 120.571 -0.610 0.005 0.563
C15 C14 #14 H14 37 37 5 0 120.032 120.571 -0.539 0.004 0.563
C14 C15 #15 C16 37 37 37 0 120.251 119.977 0.274 0.001 0.669
C14 C15 #15 H15 37 37 5 0 119.800 120.571 -0.771 0.007 0.563
C16 C15 #15 H15 37 37 5 0 119.948 120.571 -0.623 0.005 0.563
C11 C16 #16 C15 37 37 37 0 120.332 119.977 0.355 0.002 0.669
C11 C16 #16 H16 37 37 5 0 120.814 120.571 0.243 0.001 0.563
C15 C16 #16 H16 37 37 5 0 118.851 120.571 -1.720 0.037 0.563
TOTAL ANGLE STRAIN ENERGY = 14.2263
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 108.340 -1.348 -0.009 0.009 0.300
O2 P1 #1 O1 32 25 6 0 108.340 -1.348 -0.017 0.017 0.300
O1 P1 #1 O3 6 25 32 0 105.056 -4.632 -0.009 0.030 0.300
O3 P1 #1 O1 32 25 6 0 105.056 -4.632 0.003 -0.010 0.300
O1 P1 #1 C1 6 25 1 0 102.833 4.545 -0.009 -0.029 0.300
C1 P1 #1 O1 1 25 6 0 102.833 4.545 0.119 0.407 0.300
O2 P1 #1 O3 32 25 32 0 125.385 2.528 -0.017 -0.033 0.300
O3 P1 #1 O2 32 25 32 0 125.385 2.528 0.003 0.005 0.300
O2 P1 #1 C1 32 25 1 0 112.158 4.267 -0.017 -0.055 0.300
C1 P1 #1 O2 1 25 32 0 112.158 4.267 0.119 0.382 0.300
O3 P1 #1 C1 32 25 1 0 100.706 -7.185 0.003 -0.016 0.300
C1 P1 #1 O3 1 25 32 0 100.706 -7.185 0.119 -0.644 0.300
P1 O1 #2 H1 25 6 24 0 105.046 -13.487 -0.009 0.101 0.350
H1 O1 #2 P1 24 6 25 0 105.046 -13.487 0.001 -0.001 0.050
C12 O12 #5 H12 37 6 29 0 105.187 -0.222 -0.009 0.001 0.241
H12 O12 #5 C12 29 6 37 0 105.187 -0.222 0.021 -0.002 0.130
C1 N1 #6 C2 1 34 1 0 118.553 6.302 0.058 0.187 0.202
C2 N1 #6 C1 1 34 1 0 118.553 6.302 -0.010 -0.031 0.202
C1 N1 #6 H3 1 34 36 0 104.497 -6.709 0.058 -0.157 0.160
H3 N1 #6 C1 36 34 1 0 104.497 -6.709 0.003 0.000 -0.009
C1 N1 #6 H4 1 34 36 0 100.497 -10.709 0.058 -0.251 0.160
H4 N1 #6 C1 36 34 1 0 100.497 -10.709 0.025 0.006 -0.009
C2 N1 #6 H3 1 34 36 0 114.168 2.962 -0.010 -0.012 0.160
H3 N1 #6 C2 36 34 1 0 114.168 2.962 0.003 0.000 -0.009
C2 N1 #6 H4 1 34 36 0 114.134 2.928 -0.010 -0.011 0.160
H4 N1 #6 C2 36 34 1 0 114.134 2.928 0.025 -0.002 -0.009
H3 N1 #6 H4 36 34 36 0 102.973 -4.814 0.003 -0.003 0.087
H4 N1 #6 H3 36 34 36 0 102.973 -4.814 0.025 -0.026 0.087
P1 C1 #7 N1 25 1 34 0 106.435 -12.836 0.119 -1.916 0.500
N1 C1 #7 P1 34 1 25 0 106.435 -12.836 0.058 -0.564 0.300
P1 C1 #7 C11 25 1 37 0 116.355 2.410 0.119 0.360 0.500
C11 C1 #7 P1 37 1 25 0 116.355 2.410 0.020 0.037 0.300
P1 C1 #7 H2 25 1 5 0 103.207 -6.279 0.119 -0.656 0.350
H2 C1 #7 P1 5 1 25 0 103.207 -6.279 0.002 -0.001 0.050
N1 C1 #7 C11 34 1 37 0 112.261 0.986 0.058 0.043 0.300
C11 C1 #7 N1 37 1 34 0 112.261 0.986 0.020 0.015 0.300
N1 C1 #7 H2 34 1 5 0 106.063 -0.161 0.058 -0.008 0.342
H2 C1 #7 N1 5 1 34 0 106.063 -0.161 0.002 0.000 -0.003
C11 C1 #7 H2 37 1 5 0 111.644 2.153 0.020 0.031 0.287
H2 C1 #7 C11 5 1 37 0 111.644 2.153 0.002 0.001 0.074
N1 C2 #8 C3 34 1 1 0 108.000 1.507 -0.010 -0.016 0.436
C3 C2 #8 N1 1 1 34 0 108.000 1.507 0.016 0.015 0.236
N1 C2 #8 C4 34 1 1 0 110.001 3.508 -0.010 -0.037 0.436
C4 C2 #8 N1 1 1 34 0 110.001 3.508 0.015 0.032 0.236
N1 C2 #8 H5 34 1 5 0 107.752 1.528 -0.010 -0.013 0.342
H5 C2 #8 N1 5 1 34 0 107.752 1.528 0.002 0.000 -0.003
C3 C2 #8 C4 1 1 1 0 110.943 1.335 0.016 0.011 0.206
C4 C2 #8 C3 1 1 1 0 110.943 1.335 0.015 0.011 0.206
C3 C2 #8 H5 1 1 5 0 109.351 -1.198 0.016 -0.011 0.227
H5 C2 #8 C3 5 1 1 0 109.351 -1.198 0.002 0.000 0.070
C4 C2 #8 H5 1 1 5 0 110.699 0.150 0.015 0.001 0.227
H5 C2 #8 C4 5 1 1 0 110.699 0.150 0.002 0.000 0.070
C2 C3 #9 H6 1 1 5 0 110.659 0.110 0.016 0.001 0.227
H6 C3 #9 C2 5 1 1 0 110.659 0.110 0.002 0.000 0.070
C2 C3 #9 H7 1 1 5 0 110.958 0.409 0.016 0.004 0.227
H7 C3 #9 C2 5 1 1 0 110.958 0.409 0.003 0.000 0.070
C2 C3 #9 H8 1 1 5 0 111.529 0.980 0.016 0.009 0.227
H8 C3 #9 C2 5 1 1 0 111.529 0.980 0.003 0.000 0.070
H6 C3 #9 H7 5 1 5 0 107.631 -1.205 0.002 -0.001 0.115
H7 C3 #9 H6 5 1 5 0 107.631 -1.205 0.003 -0.001 0.115
H6 C3 #9 H8 5 1 5 0 107.959 -0.877 0.002 -0.001 0.115
H8 C3 #9 H6 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
H7 C3 #9 H8 5 1 5 0 107.953 -0.883 0.003 -0.001 0.115
H8 C3 #9 H7 5 1 5 0 107.953 -0.883 0.003 -0.001 0.115
C2 C4 #10 H9 1 1 5 0 110.481 -0.068 0.015 -0.001 0.227
H9 C4 #10 C2 5 1 1 0 110.481 -0.068 0.002 0.000 0.070
C2 C4 #10 H10 1 1 5 0 111.683 1.134 0.015 0.010 0.227
H10 C4 #10 C2 5 1 1 0 111.683 1.134 0.001 0.000 0.070
C2 C4 #10 H11 1 1 5 0 111.507 0.958 0.015 0.008 0.227
H11 C4 #10 C2 5 1 1 0 111.507 0.958 0.003 0.000 0.070
H9 C4 #10 H10 5 1 5 0 107.276 -1.560 0.002 -0.001 0.115
H10 C4 #10 H9 5 1 5 0 107.276 -1.560 0.001 -0.001 0.115
H9 C4 #10 H11 5 1 5 0 107.782 -1.054 0.002 -0.001 0.115
H11 C4 #10 H9 5 1 5 0 107.782 -1.054 0.003 -0.001 0.115
H10 C4 #10 H11 5 1 5 0 107.923 -0.913 0.001 0.000 0.115
H11 C4 #10 H10 5 1 5 0 107.923 -0.913 0.003 -0.001 0.115
C1 C11 #11 C12 1 37 37 0 120.887 0.468 0.020 0.012 0.485
C12 C11 #11 C1 37 37 1 0 120.887 0.468 0.024 0.009 0.311
C1 C11 #11 C16 1 37 37 0 120.852 0.433 0.020 0.011 0.485
C16 C11 #11 C1 37 37 1 0 120.852 0.433 0.028 0.009 0.311
C12 C11 #11 C16 37 37 37 0 118.251 -1.726 0.024 0.043 -0.411
C16 C11 #11 C12 37 37 37 0 118.251 -1.726 0.028 0.049 -0.411
O12 C12 #12 C11 6 37 37 0 119.694 3.199 -0.009 -0.057 0.830
C11 C12 #12 O12 37 37 6 0 119.694 3.199 0.024 0.066 0.339
O12 C12 #12 C13 6 37 37 0 118.425 1.930 -0.009 -0.034 0.830
C13 C12 #12 O12 37 37 6 0 118.425 1.930 0.015 0.024 0.339
C11 C12 #12 C13 37 37 37 0 121.878 1.901 0.024 -0.047 -0.411
C13 C12 #12 C11 37 37 37 0 121.878 1.901 0.015 -0.029 -0.411
C12 C13 #13 C14 37 37 37 0 119.259 -0.718 0.015 0.011 -0.411
C14 C13 #13 C12 37 37 37 0 119.259 -0.718 0.019 0.014 -0.411
C12 C13 #13 H13 37 37 5 0 120.403 -0.168 0.015 -0.002 0.250
H13 C13 #13 C12 5 37 37 0 120.403 -0.168 0.002 0.000 0.279
C14 C13 #13 H13 37 37 5 0 120.331 -0.240 0.019 -0.003 0.250
H13 C13 #13 C14 5 37 37 0 120.331 -0.240 0.002 0.000 0.279
C13 C14 #14 C15 37 37 37 0 120.001 0.024 0.019 0.000 -0.411
C15 C14 #14 C13 37 37 37 0 120.001 0.024 0.021 -0.001 -0.411
C13 C14 #14 H14 37 37 5 0 119.961 -0.610 0.019 -0.007 0.250
H14 C14 #14 C13 5 37 37 0 119.961 -0.610 0.003 -0.001 0.279
C15 C14 #14 H14 37 37 5 0 120.032 -0.539 0.021 -0.007 0.250
H14 C14 #14 C15 5 37 37 0 120.032 -0.539 0.003 -0.001 0.279
C14 C15 #15 C16 37 37 37 0 120.251 0.274 0.021 -0.006 -0.411
C16 C15 #15 C14 37 37 37 0 120.251 0.274 0.023 -0.007 -0.411
C14 C15 #15 H15 37 37 5 0 119.800 -0.771 0.021 -0.010 0.250
H15 C15 #15 C14 5 37 37 0 119.800 -0.771 0.004 -0.002 0.279
C16 C15 #15 H15 37 37 5 0 119.948 -0.623 0.023 -0.009 0.250
H15 C15 #15 C16 5 37 37 0 119.948 -0.623 0.004 -0.002 0.279
C11 C16 #16 C15 37 37 37 0 120.332 0.355 0.028 -0.010 -0.411
C15 C16 #16 C11 37 37 37 0 120.332 0.355 0.023 -0.009 -0.411
C11 C16 #16 H16 37 37 5 0 120.814 0.243 0.028 0.004 0.250
H16 C16 #16 C11 5 37 37 0 120.814 0.243 0.005 0.001 0.279
C15 C16 #16 H16 37 37 5 0 118.851 -1.720 0.023 -0.025 0.250
H16 C16 #16 C15 5 37 37 0 118.851 -1.720 0.005 -0.006 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.8027
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C11 C12 C16 #16 1 37 37 37 1.035 0.001 0.040
C1 C11 C16 C12 #12 1 37 37 37 -1.034 0.001 0.040
C12 C11 C16 C1 #7 37 37 37 1 1.008 0.001 0.040
O12 C12 C11 C13 #13 6 37 37 37 -0.552 0.000 0.048
O12 C12 C13 C11 #11 6 37 37 37 0.546 0.000 0.048
C11 C12 C13 O12 #5 37 37 37 6 -0.565 0.000 0.048
C12 C13 C14 H13 #29 37 37 37 5 0.817 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 -0.826 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 0.826 0.000 0.015
C13 C14 C15 H14 #30 37 37 37 5 0.733 0.000 0.015
C13 C14 H14 C15 #15 37 37 5 37 -0.733 0.000 0.015
C15 C14 H14 C13 #13 37 37 5 37 0.733 0.000 0.015
C14 C15 C16 H15 #31 37 37 37 5 0.364 0.000 0.015
C14 C15 H15 C16 #16 37 37 5 37 -0.362 0.000 0.015
C16 C15 H15 C14 #14 37 37 5 37 0.363 0.000 0.015
C11 C16 C15 H16 #32 37 37 37 5 -0.591 0.000 0.015
C11 C16 H16 C15 #15 37 37 5 37 0.594 0.000 0.015
C15 C16 H16 C11 #11 37 37 5 37 -0.582 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0054
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 C1 #7 N1 #6 C2 25 1 34 1 0 -149.413 0.129 0.000 0.000 0.250
P1 C1 #7 N1 #6 H3 25 1 34 36 0 82.116 0.075 0.000 0.000 0.250
P1 C1 #7 N1 #6 H4 25 1 34 36 0 -24.367 0.161 0.000 0.000 0.250
P1 C1 #7 C11 #11 C12 25 1 37 37 0 -70.055 0.014 0.000 0.000 0.200
P1 C1 #7 C11 #11 C16 25 1 37 37 0 111.150 0.189 0.000 0.000 0.200
O1 P1 #1 C1 #7 N1 6 25 1 34 0 -85.249 0.113 0.000 0.000 0.300
O1 P1 #1 C1 #7 C11 6 25 1 37 0 40.690 0.070 0.000 0.000 0.300
O1 P1 #1 C1 #7 H2 6 25 1 5 0 163.310 0.089 0.000 0.000 0.495
O2 P1 #1 O1 #2 H1 32 25 6 24 0 -59.243 -6.912 -5.891 -3.332 0.290
O2 P1 #1 C1 #7 N1 32 25 1 34 0 158.569 0.085 0.000 0.000 0.300
O2 P1 #1 C1 #7 C11 32 25 1 37 0 -75.493 0.047 0.000 0.000 0.300
O2 P1 #1 C1 #7 H2 32 25 1 5 0 47.128 -0.046 0.000 -0.130 0.214
O3 P1 #1 O1 #2 H1 32 25 6 24 0 76.886 -6.721 -5.891 -3.332 0.290
O3 P1 #1 C1 #7 N1 32 25 1 34 0 23.064 0.203 0.000 0.000 0.300
O3 P1 #1 C1 #7 C11 32 25 1 37 0 149.002 0.158 0.000 0.000 0.300
O3 P1 #1 C1 #7 H2 32 25 1 5 0 -88.377 -0.032 0.000 -0.130 0.214
O12 C12 #12 C11 #11 C1 6 37 37 1 0 2.559 0.014 0.000 7.000 0.000
O12 C12 #12 C11 #11 C16 6 37 37 37 0 -178.616 0.004 0.000 7.000 0.000
O12 C12 #12 C13 #13 C14 6 37 37 37 0 179.146 0.002 0.000 7.000 0.000
O12 C12 #12 C13 #13 H13 6 37 37 5 0 0.093 0.000 0.000 7.000 0.000
N1 C1 #7 C11 #11 C12 34 1 37 37 0 52.899 0.007 0.000 0.000 0.200
N1 C1 #7 C11 #11 C16 34 1 37 37 0 -125.896 0.195 0.000 0.000 0.200
N1 C2 #8 C3 #9 H6 34 1 1 5 0 179.303 0.000 0.692 -0.530 0.278
N1 C2 #8 C3 #9 H7 34 1 1 5 0 59.893 0.123 0.692 -0.530 0.278
N1 C2 #8 C3 #9 H8 34 1 1 5 0 -60.500 0.115 0.692 -0.530 0.278
N1 C2 #8 C4 #10 H9 34 1 1 5 0 177.651 0.000 0.692 -0.530 0.278
N1 C2 #8 C4 #10 H10 34 1 1 5 0 -63.030 0.084 0.692 -0.530 0.278
N1 C2 #8 C4 #10 H11 34 1 1 5 0 57.810 0.152 0.692 -0.530 0.278
C1 P1 #1 O1 #2 H1 1 25 6 24 0 -178.128 0.002 0.000 0.000 0.650
C1 N1 #6 C2 #8 C3 1 34 1 1 0 -161.748 0.053 0.000 0.000 0.250
C1 N1 #6 C2 #8 C4 1 34 1 1 0 77.039 0.047 0.000 0.000 0.250
C1 N1 #6 C2 #8 H5 1 34 1 5 0 -43.724 0.042 0.000 0.000 0.247
C1 C11 #11 C12 #12 C13 1 37 37 37 0 -176.791 0.022 0.000 7.000 0.000
C1 C11 #11 C16 #16 C15 1 37 37 37 0 177.623 0.012 0.000 7.000 0.000
C1 C11 #11 C16 #16 H16 1 37 37 5 0 -3.065 0.020 0.000 7.000 0.000
C2 N1 #6 C1 #7 C11 1 34 1 37 0 82.208 0.075 0.000 0.000 0.250
C2 N1 #6 C1 #7 H2 1 34 1 5 0 -39.973 0.062 0.000 0.000 0.247
C3 C2 #8 N1 #6 H3 1 1 34 36 0 -37.930 0.056 0.000 0.000 0.187
C3 C2 #8 N1 #6 H4 1 1 34 36 0 80.147 0.047 0.000 0.000 0.187
C3 C2 #8 C4 #10 H9 1 1 1 5 0 58.217 0.033 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H10 1 1 1 5 0 177.536 0.000 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H11 1 1 1 5 0 -61.624 -0.016 0.639 -0.630 0.264
C4 C2 #8 N1 #6 H3 1 1 34 36 0 -159.143 0.050 0.000 0.000 0.187
C4 C2 #8 N1 #6 H4 1 1 34 36 0 -41.066 0.042 0.000 0.000 0.187
C4 C2 #8 C3 #9 H6 1 1 1 5 0 -60.071 0.006 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H7 1 1 1 5 0 -179.481 0.000 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H8 1 1 1 5 0 60.126 0.005 0.639 -0.630 0.264
C11 C1 #7 N1 #6 H3 37 1 34 36 0 -46.263 0.031 0.000 0.000 0.250
C11 C1 #7 N1 #6 H4 37 1 34 36 0 -152.746 0.107 0.000 0.000 0.250
C11 C12 #12 O12 #5 H12 37 37 6 29 0 67.893 2.404 0.000 2.801 0.000
C11 C12 #12 C13 #13 C14 37 37 37 37 0 -1.496 0.005 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.451 0.001 0.000 7.000 0.000
C11 C16 #16 C15 #15 C14 37 37 37 37 0 -0.124 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 H15 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000
C12 C11 #11 C1 #7 H2 37 37 1 5 0 171.852 0.009 0.000 -0.420 0.391
C12 C11 #11 C16 #16 C15 37 37 37 37 0 -1.203 0.003 0.000 7.000 0.000
C12 C11 #11 C16 #16 H16 37 37 37 5 0 178.109 0.008 0.000 7.000 0.000
C12 C13 #13 C14 #14 C15 37 37 37 37 0 0.104 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 H14 37 37 37 5 0 -179.050 0.002 0.000 7.000 0.000
C13 C12 #12 O12 #5 H12 37 37 6 29 0 -112.735 2.383 0.000 2.801 0.000
C13 C12 #12 C11 #11 C16 37 37 37 37 0 2.035 0.009 0.000 7.000 0.000
C13 C14 #14 C15 #15 C16 37 37 37 37 0 0.690 0.001 0.000 7.000 0.000
C13 C14 #14 C15 #15 H15 37 37 37 5 0 -178.891 0.003 0.000 7.000 0.000
C14 C15 #15 C16 #16 H16 37 37 37 5 0 -179.450 0.001 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 37 37 37 5 0 179.157 0.002 0.000 7.000 0.000
C16 C11 #11 C1 #7 H2 37 37 1 5 0 -6.943 0.372 0.000 -0.420 0.391
C16 C15 #15 C14 #14 H14 37 37 37 5 0 179.843 0.000 0.000 7.000 0.000
H2 C1 #7 N1 #6 H3 5 1 34 36 0 -168.444 0.023 0.000 0.000 0.259
H2 C1 #7 N1 #6 H4 5 1 34 36 0 85.073 0.096 0.000 0.000 0.259
H3 N1 #6 C2 #8 H5 36 34 1 5 0 80.094 0.065 0.000 0.000 0.259
H4 N1 #6 C2 #8 H5 36 34 1 5 0 -161.828 0.054 0.000 0.000 0.259
H5 C2 #8 C3 #9 H6 5 1 1 5 0 62.309 -0.878 0.284 -1.386 0.314
H5 C2 #8 C3 #9 H7 5 1 1 5 0 -57.101 -0.756 0.284 -1.386 0.314
H5 C2 #8 C3 #9 H8 5 1 1 5 0 -177.494 -0.001 0.284 -1.386 0.314
H5 C2 #8 C4 #10 H9 5 1 1 5 0 -63.376 -0.900 0.284 -1.386 0.314
H5 C2 #8 C4 #10 H10 5 1 1 5 0 55.943 -0.726 0.284 -1.386 0.314
H5 C2 #8 C4 #10 H11 5 1 1 5 0 176.783 -0.002 0.284 -1.386 0.314
H13 C13 #13 C14 #14 H14 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H14 C14 #14 C15 #15 H15 5 37 37 5 0 0.263 0.000 0.000 7.000 0.000
H15 C15 #15 C16 #16 H16 5 37 37 5 0 0.130 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -8.8089
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-88.228 25.702 59.857 -34.156 -105.014 -8.916
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O12 #5 P1 #1 3.394 -0.099 0.347 -0.446 -60.135 3.651 0.138
O12 #5 O1 #2 2.574 1.865 3.103 -1.239 51.980 3.558 0.076
O12 #5 O3 #4 3.995 -0.057 0.019 -0.076 41.534 3.590 0.076
N1 #6 O1 #2 3.422 -0.037 0.218 -0.255 50.117 3.742 0.071
N1 #6 O2 #3 4.056 -0.061 0.028 -0.089 52.202 3.767 0.072
N1 #6 O3 #4 2.711 1.872 3.082 -1.211 77.649 3.767 0.072
N1 #6 O12 #5 2.885 0.759 1.527 -0.769 54.592 3.742 0.071
C1 #7 O12 #5 2.851 0.949 1.780 -0.831 -29.553 3.771 0.068
C2 #8 P1 #1 4.120 -0.113 0.053 -0.166 35.189 3.842 0.131
C2 #8 O3 #4 3.939 -0.065 0.043 -0.108 -39.781 3.795 0.069
C2 #8 O12 #5 3.990 -0.061 0.033 -0.094 -22.014 3.771 0.068
C3 #9 C1 #7 3.849 -0.067 0.091 -0.157 0.000 3.938 0.068
C4 #10 P1 #1 4.473 -0.079 0.018 -0.096 0.000 3.842 0.131
C4 #10 O3 #4 4.078 -0.059 0.027 -0.086 0.000 3.795 0.069
C4 #10 C1 #7 3.231 0.250 0.740 -0.490 0.000 3.938 0.068
C11 #11 O1 #2 3.136 0.399 0.947 -0.548 8.652 3.936 0.063
C11 #11 O2 #3 3.576 -0.022 0.227 -0.248 9.364 3.955 0.064
C11 #11 O3 #4 3.970 -0.064 0.061 -0.126 8.447 3.955 0.064
C11 #11 C2 #8 3.321 0.282 0.785 -0.503 -5.333 4.075 0.067
C11 #11 C3 #9 4.430 -0.054 0.022 -0.077 0.000 4.075 0.067
C11 #11 C4 #10 4.285 -0.061 0.035 -0.096 0.000 4.075 0.067
C12 #12 P1 #1 3.536 0.015 0.567 -0.552 6.712 3.995 0.125
C12 #12 O1 #2 3.070 0.560 1.187 -0.627 -6.771 3.936 0.063
C12 #12 O2 #3 4.372 -0.049 0.017 -0.067 -5.886 3.955 0.064
C12 #12 O3 #4 4.476 -0.044 0.013 -0.057 -5.750 3.955 0.064
C12 #12 N1 #6 3.047 1.032 1.897 -0.864 -6.011 4.055 0.068
C12 #12 C2 #8 3.935 -0.063 0.104 -0.167 3.458 4.075 0.067
C12 #12 C3 #9 4.645 -0.044 0.012 -0.056 0.000 4.075 0.067
C13 #13 P1 #1 4.819 -0.062 0.011 -0.073 -11.983 3.995 0.125
C13 #13 O1 #2 4.196 -0.055 0.027 -0.082 9.047 3.936 0.063
C13 #13 N1 #6 4.343 -0.059 0.028 -0.087 10.272 4.055 0.068
C13 #13 C1 #7 3.814 -0.052 0.153 -0.205 -6.251 4.075 0.067
C14 #14 O12 #5 3.640 -0.041 0.167 -0.209 5.392 3.936 0.063
C14 #14 C1 #7 4.314 -0.060 0.032 -0.092 -7.379 4.075 0.067
C14 #14 C11 #11 2.808 3.778 5.575 -1.796 1.876 4.193 0.068
C15 #15 O12 #5 4.137 -0.058 0.033 -0.090 6.335 3.936 0.063
C15 #15 C1 #7 3.813 -0.052 0.154 -0.205 -6.253 4.075 0.067
C15 #15 C12 #12 2.769 4.323 6.286 -1.962 -1.093 4.193 0.068
C16 #16 P1 #1 3.928 -0.124 0.154 -0.278 -10.998 3.995 0.125
C16 #16 O1 #2 4.294 -0.051 0.020 -0.071 8.844 3.936 0.063
C16 #16 O2 #3 4.139 -0.060 0.036 -0.096 11.297 3.955 0.064
C16 #16 O12 #5 3.656 -0.044 0.158 -0.203 5.367 3.936 0.063
C16 #16 N1 #6 3.656 -0.020 0.247 -0.267 9.133 4.055 0.068
C16 #16 C2 #8 4.083 -0.066 0.065 -0.131 -6.062 4.075 0.067
C16 #16 C13 #13 2.796 3.945 5.793 -1.847 1.969 4.193 0.068
H2 #18 O1 #2 3.648 -0.028 0.011 -0.038 0.000 3.325 0.035
H2 #18 O2 #3 2.926 0.023 0.195 -0.172 0.000 3.368 0.034
H2 #18 O3 #4 3.051 -0.013 0.118 -0.131 0.000 3.368 0.034
H2 #18 C2 #8 2.677 0.488 0.869 -0.382 0.000 3.599 0.028
H2 #18 C4 #10 2.833 0.218 0.484 -0.265 0.000 3.599 0.028
H2 #18 C12 #12 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025
H2 #18 C15 #15 4.030 -0.022 0.011 -0.033 0.000 3.793 0.025
H2 #18 C16 #16 2.639 0.928 1.440 -0.511 0.000 3.793 0.025
H3 #19 P1 #1 3.066 -0.064 0.104 -0.169 42.131 3.174 0.067
H3 #19 O12 #5 2.074 0.041 0.158 -0.117 -37.463 2.469 0.019
H3 #19 C3 #9 2.534 0.336 0.685 -0.349 0.000 3.276 0.033
H3 #19 C4 #10 3.358 -0.032 0.024 -0.056 0.000 3.276 0.033
H3 #19 C11 #11 2.573 0.439 0.823 -0.383 -6.132 3.403 0.031
H3 #19 C12 #12 2.575 0.434 0.815 -0.381 4.697 3.403 0.031
H3 #19 H2 #18 2.927 -0.020 0.011 -0.031 0.000 2.792 0.021
H4 #20 P1 #1 2.487 0.561 1.215 -0.654 51.741 3.174 0.067
H4 #20 O3 #4 1.886 0.260 0.488 -0.228 -73.320 2.494 0.019
H4 #20 C3 #9 2.859 0.017 0.178 -0.160 0.000 3.276 0.033
H4 #20 C4 #10 2.601 0.224 0.519 -0.296 0.000 3.276 0.033
H4 #20 C11 #11 3.298 -0.030 0.047 -0.077 -4.804 3.403 0.031
H4 #20 H2 #18 2.475 0.002 0.094 -0.093 0.000 2.792 0.021
H5 #21 C1 #7 2.707 0.422 0.777 -0.355 0.000 3.599 0.028
H5 #21 C11 #11 2.975 0.202 0.439 -0.237 0.000 3.793 0.025
H5 #21 C12 #12 3.640 -0.023 0.041 -0.064 0.000 3.793 0.025
H5 #21 C16 #16 3.443 -0.010 0.082 -0.092 0.000 3.793 0.025
H5 #21 H2 #18 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022
H5 #21 H3 #19 2.567 -0.013 0.060 -0.073 0.000 2.792 0.021
H6 #22 N1 #6 3.386 -0.026 0.057 -0.083 0.000 3.563 0.030
H6 #22 C4 #10 2.765 0.314 0.623 -0.310 0.000 3.599 0.028
H6 #22 H5 #21 2.511 0.040 0.168 -0.129 0.000 2.970 0.022
H7 #23 N1 #6 2.681 0.444 0.819 -0.375 0.000 3.563 0.030
H7 #23 C4 #10 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H7 #23 H3 #19 2.370 0.034 0.157 -0.123 0.000 2.792 0.021
H7 #23 H5 #21 2.482 0.053 0.192 -0.139 0.000 2.970 0.022
H8 #24 N1 #6 2.694 0.415 0.779 -0.363 0.000 3.563 0.030
H8 #24 C4 #10 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H8 #24 H3 #19 2.782 -0.021 0.022 -0.043 0.000 2.792 0.021
H8 #24 H4 #20 2.721 -0.021 0.029 -0.050 0.000 2.792 0.021
H8 #24 H5 #21 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H9 #25 N1 #6 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030
H9 #25 C3 #9 2.748 0.343 0.666 -0.323 0.000 3.599 0.028
H9 #25 H5 #21 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H9 #25 H6 #22 2.549 0.024 0.141 -0.117 0.000 2.970 0.022
H9 #25 H8 #24 3.108 -0.020 0.012 -0.032 0.000 2.970 0.022
H10 #26 N1 #6 2.752 0.307 0.624 -0.317 0.000 3.563 0.030
H10 #26 C1 #7 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H10 #26 C3 #9 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H10 #26 C11 #11 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025
H10 #26 H2 #18 2.243 0.306 0.572 -0.266 0.000 2.970 0.022
H10 #26 H4 #20 2.905 -0.020 0.013 -0.033 0.000 2.792 0.021
H10 #26 H5 #21 2.505 0.042 0.172 -0.131 0.000 2.970 0.022
H11 #27 O3 #4 3.687 -0.027 0.011 -0.038 0.000 3.368 0.034
H11 #27 N1 #6 2.710 0.384 0.734 -0.350 0.000 3.563 0.030
H11 #27 C1 #7 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028
H11 #27 C3 #9 2.791 0.275 0.567 -0.292 0.000 3.599 0.028
H11 #27 H4 #20 2.422 0.015 0.122 -0.107 0.000 2.792 0.021
H11 #27 H5 #21 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022
H11 #27 H6 #22 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022
H11 #27 H8 #24 2.611 0.007 0.106 -0.100 0.000 2.970 0.022
H12 #28 P1 #1 2.793 0.019 0.328 -0.309 61.571 3.174 0.067
H12 #28 O1 #2 1.660 1.010 1.497 -0.487 -67.384 2.469 0.019
H12 #28 N1 #6 3.132 -0.033 0.056 -0.089 -42.552 3.252 0.035
H12 #28 C1 #7 2.843 0.023 0.190 -0.166 33.391 3.276 0.033
H12 #28 C11 #11 2.627 0.327 0.662 -0.335 -6.007 3.403 0.031
H12 #28 C13 #13 2.925 0.034 0.201 -0.168 -5.651 3.403 0.031
H12 #28 H1 #17 2.472 -0.018 0.044 -0.062 29.625 2.614 0.022
H12 #28 H3 #19 2.472 -0.018 0.044 -0.062 26.658 2.614 0.022
H13 #29 O12 #5 2.603 0.298 0.644 -0.345 -7.498 3.325 0.035
H13 #29 C11 #11 3.417 -0.007 0.090 -0.097 -1.546 3.793 0.025
H13 #29 C15 #15 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025
H13 #29 C16 #16 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025
H14 #30 C11 #11 3.896 -0.024 0.017 -0.041 -1.812 3.793 0.025
H14 #30 C12 #12 3.387 -0.002 0.100 -0.103 0.897 3.793 0.025
H14 #30 C16 #16 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H14 #30 H13 #29 2.484 0.052 0.190 -0.138 2.211 2.970 0.022
H15 #31 C11 #11 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025
H15 #31 C12 #12 3.857 -0.024 0.020 -0.044 1.052 3.793 0.025
H15 #31 C13 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H15 #31 H14 #30 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H16 #32 C1 #7 2.756 0.330 0.646 -0.317 8.608 3.599 0.028
H16 #32 C12 #12 3.400 -0.004 0.096 -0.100 0.893 3.793 0.025
H16 #32 C13 #13 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H16 #32 C14 #14 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H16 #32 H2 #18 2.412 0.097 0.264 -0.166 0.000 2.970 0.022
H16 #32 H15 #31 2.466 0.062 0.206 -0.144 2.227 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-DIMETHOXYPHOSPHORYL-1,3,5-TRITHIANE 981051408
New Structure Name/Conformational Index: COXBAS
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON O OR S 4
PI PAIR ON O OR S 3
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO3 S1 #2 S S2 #3 S S3 #4 S
O1 #5 OP O2 #6 OPO2 O3 #7 OPO2 C1 #8 CR
C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR
H1 #13 HC H21 #14 HC H22 #15 HC H32 #16 HC
H41 #17 HC H42 #18 HC H43 #19 HC H51 #20 HC
H52 #21 HC H53 #22 HC H2 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 S1 #2 15 S2 #3 15 S3 #4 15
O1 #5 32 O2 #6 6 O3 #7 6 C1 #8 1
C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1
H1 #13 5 H21 #14 5 H22 #15 5 H32 #16 5
H41 #17 5 H42 #18 5 H43 #19 5 H51 #20 5
H52 #21 5 H53 #22 5 H2 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 S1 #2 0.000 S2 #3 0.000 S3 #4 0.000
O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.242 S1 #2 -0.460 S2 #3 -0.460 S3 #4 -0.460
O1 #5 -0.700 O2 #6 -0.551 O3 #7 -0.551 C1 #8 0.460
C2 #9 0.460 C3 #10 0.460 C4 #11 0.280 C5 #12 0.280
H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -5.38668
Bond Stretching 0.19672
Angle Bending 13.79829
Out-of-Plane Bending 0.00000
Stretch-Bend -0.92555
Bond Torsion
Rotatable Bonds 0.29759
Ring Bonds 2.92278
Total Torsion 3.22037
Nonbonded
vdW Repulsion 26.75079
vdW Attraction -20.92875
Net vdW 5.82204
Electrostatic -27.49855
RMS gradient = 2.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #5 25 32 0 1.503 1.510 -0.007 0.034 8.296
P1 #1 O2 #6 25 6 0 1.620 1.630 -0.010 0.040 5.243
P1 #1 O3 #7 25 6 0 1.619 1.630 -0.011 0.050 5.243
P1 #1 C1 #8 25 1 0 1.796 1.810 -0.014 0.041 2.980
S1 #2 C1 #8 15 1 0 1.806 1.805 0.001 0.000 2.893
S1 #2 C2 #9 15 1 0 1.805 1.805 0.000 0.000 2.893
S2 #3 C2 #9 15 1 0 1.800 1.805 -0.005 0.006 2.893
S2 #3 C3 #10 15 1 0 1.800 1.805 -0.005 0.006 2.893
S3 #4 C1 #8 15 1 0 1.807 1.805 0.002 0.001 2.893
S3 #4 C3 #10 15 1 0 1.805 1.805 0.000 0.000 2.893
O2 #6 C4 #11 6 1 0 1.415 1.418 -0.003 0.003 5.047
O3 #7 C5 #12 6 1 0 1.413 1.418 -0.005 0.009 5.047
C1 #8 H1 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #9 H21 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #9 H22 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766
C3 #10 H32 #16 1 5 0 1.090 1.093 -0.003 0.003 4.766
C3 #10 H2 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #11 H41 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #11 H42 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #11 H43 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H51 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H52 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #12 H53 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.1967
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 32 25 6 0 112.294 109.688 2.606 0.219 1.501
O1 P1 #1 O3 32 25 6 0 111.904 109.688 2.216 0.159 1.501
O1 P1 #1 C1 32 25 1 0 116.713 107.891 8.822 1.899 1.186
O2 P1 #1 O3 6 25 6 0 102.143 99.311 2.832 0.305 1.769
O2 P1 #1 C1 6 25 1 0 105.188 98.288 6.900 1.385 1.394
O3 P1 #1 C1 6 25 1 0 107.381 98.288 9.093 2.366 1.394
C1 S1 #2 C2 1 15 1 0 101.078 97.335 3.743 0.495 1.654
C2 S2 #3 C3 1 15 1 0 98.880 97.335 1.545 0.086 1.654
C1 S3 #4 C3 1 15 1 0 101.357 97.335 4.022 0.570 1.654
P1 O2 #6 C4 25 6 1 0 116.750 115.581 1.169 0.033 1.095
P1 O3 #7 C5 25 6 1 0 120.326 115.581 4.745 0.523 1.095
P1 C1 #8 S1 25 1 15 0 112.525 103.308 9.217 1.845 1.059
P1 C1 #8 S3 25 1 15 0 112.524 103.308 9.216 1.845 1.059
P1 C1 #8 H1 25 1 5 0 106.459 109.486 -3.027 0.100 0.487
S1 C1 #8 S3 15 1 15 0 114.384 111.896 2.488 0.153 1.147
S1 C1 #8 H1 15 1 5 0 105.349 109.609 -4.260 0.236 0.576
S3 C1 #8 H1 15 1 5 0 104.665 109.609 -4.944 0.319 0.576
S1 C2 #9 S2 15 1 15 0 112.277 111.896 0.381 0.004 1.147
S1 C2 #9 H21 15 1 5 0 106.716 109.609 -2.893 0.108 0.576
S1 C2 #9 H22 15 1 5 0 112.631 109.609 3.022 0.113 0.576
S2 C2 #9 H21 15 1 5 0 106.917 109.609 -2.692 0.093 0.576
S2 C2 #9 H22 15 1 5 0 111.835 109.609 2.226 0.062 0.576
H21 C2 #9 H22 5 1 5 0 105.948 108.836 -2.888 0.096 0.516
S2 C3 #10 S3 15 1 15 0 112.602 111.896 0.706 0.012 1.147
S2 C3 #10 H32 15 1 5 0 111.757 109.609 2.148 0.057 0.576
S2 C3 #10 H2 15 1 5 0 106.825 109.609 -2.784 0.100 0.576
S3 C3 #10 H32 15 1 5 0 112.683 109.609 3.074 0.117 0.576
S3 C3 #10 H2 15 1 5 0 106.600 109.609 -3.009 0.117 0.576
H32 C3 #10 H2 5 1 5 0 105.813 108.836 -3.023 0.106 0.516
O2 C4 #11 H41 6 1 5 0 108.668 108.577 0.091 0.000 0.781
O2 C4 #11 H42 6 1 5 0 109.905 108.577 1.328 0.030 0.781
O2 C4 #11 H43 6 1 5 0 110.456 108.577 1.879 0.060 0.781
H41 C4 #11 H42 5 1 5 0 108.885 108.836 0.049 0.000 0.516
H41 C4 #11 H43 5 1 5 0 108.892 108.836 0.056 0.000 0.516
H42 C4 #11 H43 5 1 5 0 109.997 108.836 1.161 0.015 0.516
O3 C5 #12 H51 6 1 5 0 108.514 108.577 -0.063 0.000 0.781
O3 C5 #12 H52 6 1 5 0 109.991 108.577 1.414 0.034 0.781
O3 C5 #12 H53 6 1 5 0 111.313 108.577 2.736 0.126 0.781
H51 C5 #12 H52 5 1 5 0 108.543 108.836 -0.293 0.001 0.516
H51 C5 #12 H53 5 1 5 0 108.589 108.836 -0.247 0.001 0.516
H52 C5 #12 H53 5 1 5 0 109.824 108.836 0.988 0.011 0.516
TOTAL ANGLE STRAIN ENERGY = 13.7983
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 32 25 6 0 112.294 2.606 -0.007 -0.015 0.300
O2 P1 #1 O1 6 25 32 0 112.294 2.606 -0.010 -0.020 0.300
O1 P1 #1 O3 32 25 6 0 111.904 2.216 -0.007 -0.012 0.300
O3 P1 #1 O1 6 25 32 0 111.904 2.216 -0.011 -0.019 0.300
O1 P1 #1 C1 32 25 1 0 116.713 8.822 -0.007 -0.050 0.300
C1 P1 #1 O1 1 25 32 0 116.713 8.822 -0.014 -0.091 0.300
O2 P1 #1 O3 6 25 6 0 102.143 2.832 -0.010 -0.022 0.300
O3 P1 #1 O2 6 25 6 0 102.143 2.832 -0.011 -0.024 0.300
O2 P1 #1 C1 6 25 1 0 105.188 6.900 -0.010 -0.053 0.300
C1 P1 #1 O2 1 25 6 0 105.188 6.900 -0.014 -0.071 0.300
O3 P1 #1 C1 6 25 1 0 107.381 9.093 -0.011 -0.078 0.300
C1 P1 #1 O3 1 25 6 0 107.381 9.093 -0.014 -0.094 0.300
C1 S1 #2 C2 1 15 1 0 101.078 3.743 0.001 0.002 0.125
C2 S1 #2 C1 1 15 1 0 101.078 3.743 0.000 0.000 0.125
C2 S2 #3 C3 1 15 1 0 98.880 1.545 -0.005 -0.003 0.125
C3 S2 #3 C2 1 15 1 0 98.880 1.545 -0.005 -0.003 0.125
C1 S3 #4 C3 1 15 1 0 101.357 4.022 0.002 0.003 0.125
C3 S3 #4 C1 1 15 1 0 101.357 4.022 0.000 0.000 0.125
P1 O2 #6 C4 25 6 1 0 116.750 1.169 -0.010 -0.015 0.500
C4 O2 #6 P1 1 6 25 0 116.750 1.169 -0.003 -0.003 0.300
P1 O3 #7 C5 25 6 1 0 120.326 4.745 -0.011 -0.068 0.500
C5 O3 #7 P1 1 6 25 0 120.326 4.745 -0.005 -0.017 0.300
P1 C1 #8 S1 25 1 15 0 112.525 9.217 -0.014 -0.158 0.500
S1 C1 #8 P1 15 1 25 0 112.525 9.217 0.001 0.015 0.500
P1 C1 #8 S3 25 1 15 0 112.524 9.216 -0.014 -0.158 0.500
S3 C1 #8 P1 15 1 25 0 112.524 9.216 0.002 0.027 0.500
P1 C1 #8 H1 25 1 5 0 106.459 -3.027 -0.014 0.036 0.350
H1 C1 #8 P1 5 1 25 0 106.459 -3.027 0.001 0.000 0.050
S1 C1 #8 S3 15 1 15 0 114.384 2.488 0.001 0.004 0.500
S3 C1 #8 S1 15 1 15 0 114.384 2.488 0.002 0.007 0.500
S1 C1 #8 H1 15 1 5 0 105.349 -4.260 0.001 -0.004 0.255
H1 C1 #8 S1 5 1 15 0 105.349 -4.260 0.001 0.000 0.018
S3 C1 #8 H1 15 1 5 0 104.665 -4.944 0.002 -0.007 0.255
H1 C1 #8 S3 5 1 15 0 104.665 -4.944 0.001 0.000 0.018
S1 C2 #9 S2 15 1 15 0 112.277 0.381 0.000 0.000 0.500
S2 C2 #9 S1 15 1 15 0 112.277 0.381 -0.005 -0.002 0.500
S1 C2 #9 H21 15 1 5 0 106.716 -2.893 0.000 0.000 0.255
H21 C2 #9 S1 5 1 15 0 106.716 -2.893 0.001 0.000 0.018
S1 C2 #9 H22 15 1 5 0 112.631 3.022 0.000 0.000 0.255
H22 C2 #9 S1 5 1 15 0 112.631 3.022 -0.002 0.000 0.018
S2 C2 #9 H21 15 1 5 0 106.917 -2.692 -0.005 0.009 0.255
H21 C2 #9 S2 5 1 15 0 106.917 -2.692 0.001 0.000 0.018
S2 C2 #9 H22 15 1 5 0 111.835 2.226 -0.005 -0.007 0.255
H22 C2 #9 S2 5 1 15 0 111.835 2.226 -0.002 0.000 0.018
H21 C2 #9 H22 5 1 5 0 105.948 -2.888 0.001 -0.001 0.115
H22 C2 #9 H21 5 1 5 0 105.948 -2.888 -0.002 0.002 0.115
S2 C3 #10 S3 15 1 15 0 112.602 0.706 -0.005 -0.005 0.500
S3 C3 #10 S2 15 1 15 0 112.602 0.706 0.000 0.000 0.500
S2 C3 #10 H32 15 1 5 0 111.757 2.148 -0.005 -0.007 0.255
H32 C3 #10 S2 5 1 15 0 111.757 2.148 -0.003 0.000 0.018
S2 C3 #10 H2 15 1 5 0 106.825 -2.784 -0.005 0.009 0.255
H2 C3 #10 S2 5 1 15 0 106.825 -2.784 0.001 0.000 0.018
S3 C3 #10 H32 15 1 5 0 112.683 3.074 0.000 0.000 0.255
H32 C3 #10 S3 5 1 15 0 112.683 3.074 -0.003 0.000 0.018
S3 C3 #10 H2 15 1 5 0 106.600 -3.009 0.000 0.000 0.255
H2 C3 #10 S3 5 1 15 0 106.600 -3.009 0.001 0.000 0.018
H32 C3 #10 H2 5 1 5 0 105.813 -3.023 -0.003 0.002 0.115
H2 C3 #10 H32 5 1 5 0 105.813 -3.023 0.001 -0.001 0.115
O2 C4 #11 H41 6 1 5 0 108.668 0.091 -0.003 0.000 0.436
H41 C4 #11 O2 5 1 6 0 108.668 0.091 0.000 0.000 0.013
O2 C4 #11 H42 6 1 5 0 109.905 1.328 -0.003 -0.004 0.436
H42 C4 #11 O2 5 1 6 0 109.905 1.328 0.000 0.000 0.013
O2 C4 #11 H43 6 1 5 0 110.456 1.879 -0.003 -0.006 0.436
H43 C4 #11 O2 5 1 6 0 110.456 1.879 0.000 0.000 0.013
H41 C4 #11 H42 5 1 5 0 108.885 0.049 0.000 0.000 0.115
H42 C4 #11 H41 5 1 5 0 108.885 0.049 0.000 0.000 0.115
H41 C4 #11 H43 5 1 5 0 108.892 0.056 0.000 0.000 0.115
H43 C4 #11 H41 5 1 5 0 108.892 0.056 0.000 0.000 0.115
H42 C4 #11 H43 5 1 5 0 109.997 1.161 0.000 0.000 0.115
H43 C4 #11 H42 5 1 5 0 109.997 1.161 0.000 0.000 0.115
O3 C5 #12 H51 6 1 5 0 108.514 -0.063 -0.005 0.000 0.436
H51 C5 #12 O3 5 1 6 0 108.514 -0.063 0.000 0.000 0.013
O3 C5 #12 H52 6 1 5 0 109.991 1.414 -0.005 -0.008 0.436
H52 C5 #12 O3 5 1 6 0 109.991 1.414 -0.001 0.000 0.013
O3 C5 #12 H53 6 1 5 0 111.313 2.736 -0.005 -0.015 0.436
H53 C5 #12 O3 5 1 6 0 111.313 2.736 0.000 0.000 0.013
H51 C5 #12 H52 5 1 5 0 108.543 -0.293 0.000 0.000 0.115
H52 C5 #12 H51 5 1 5 0 108.543 -0.293 -0.001 0.000 0.115
H51 C5 #12 H53 5 1 5 0 108.589 -0.247 0.000 0.000 0.115
H53 C5 #12 H51 5 1 5 0 108.589 -0.247 0.000 0.000 0.115
H52 C5 #12 H53 5 1 5 0 109.824 0.988 -0.001 0.000 0.115
H53 C5 #12 H52 5 1 5 0 109.824 0.988 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9255
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 O2 #6 C4 #11 H41 25 6 1 5 0 -171.744 0.003 0.000 0.000 0.061
P1 O2 #6 C4 #11 H42 25 6 1 5 0 69.198 0.003 0.000 0.000 0.061
P1 O2 #6 C4 #11 H43 25 6 1 5 0 -52.352 0.002 0.000 0.000 0.061
P1 O3 #7 C5 #12 H51 25 6 1 5 0 -161.597 0.013 0.000 0.000 0.061
P1 O3 #7 C5 #12 H52 25 6 1 5 0 79.802 0.015 0.000 0.000 0.061
P1 O3 #7 C5 #12 H53 25 6 1 5 0 -42.157 0.012 0.000 0.000 0.061
P1 C1 #8 S1 #2 C2 25 1 15 1 0 -67.548 0.015 0.000 0.000 0.400
P1 C1 #8 S3 #4 C3 25 1 15 1 0 68.001 0.017 0.000 0.000 0.400
S1 C1 #8 P1 #1 O1 15 1 25 32 0 67.714 0.012 0.000 0.000 0.300
S1 C1 #8 P1 #1 O2 15 1 25 6 0 -167.070 0.033 0.000 0.000 0.300
S1 C1 #8 P1 #1 O3 15 1 25 6 0 -58.808 0.000 0.000 0.000 0.300
S1 C1 #8 S3 #4 C3 15 1 15 1 0 -62.039 0.001 0.000 0.000 0.400
S1 C2 #9 S2 #3 C3 15 1 15 1 0 70.198 0.028 0.000 0.000 0.400
S2 C2 #9 S1 #2 C1 15 1 15 1 0 -67.066 0.014 0.000 0.000 0.400
S2 C3 #10 S3 #4 C1 15 1 15 1 0 66.074 0.010 0.000 0.000 0.400
S3 C1 #8 P1 #1 O1 15 1 25 32 0 -63.270 0.002 0.000 0.000 0.300
S3 C1 #8 P1 #1 O2 15 1 25 6 0 61.946 0.001 0.000 0.000 0.300
S3 C1 #8 P1 #1 O3 15 1 25 6 0 170.208 0.019 0.000 0.000 0.300
S3 C1 #8 S1 #2 C2 15 1 15 1 0 62.491 0.002 0.000 0.000 0.400
S3 C3 #10 S2 #3 C2 15 1 15 1 0 -69.674 0.025 0.000 0.000 0.400
O1 P1 #1 O2 #6 C4 32 25 6 1 0 -41.340 1.588 1.205 0.914 0.612
O1 P1 #1 O3 #7 C5 32 25 6 1 0 176.555 0.009 1.205 0.914 0.612
O1 P1 #1 C1 #8 H1 32 25 1 5 0 -177.368 0.001 0.000 -0.130 0.214
O2 P1 #1 O3 #7 C5 6 25 6 1 0 56.241 0.008 0.000 0.000 0.777
O2 P1 #1 C1 #8 H1 6 25 1 5 0 -52.152 0.021 0.000 0.000 0.495
O3 P1 #1 O2 #6 C4 6 25 6 1 0 78.703 0.172 0.000 0.000 0.777
O3 P1 #1 C1 #8 H1 6 25 1 5 0 56.110 0.005 0.000 0.000 0.495
C1 P1 #1 O2 #6 C4 1 25 6 1 0 -169.271 0.012 -1.704 -0.452 0.556
C1 P1 #1 O3 #7 C5 1 25 6 1 0 -54.133 -1.635 -1.704 -0.452 0.556
C1 S1 #2 C2 #9 H21 1 15 1 5 0 176.103 0.005 1.143 -0.231 0.447
C1 S1 #2 C2 #9 H22 1 15 1 5 0 60.252 0.681 1.143 -0.231 0.447
C1 S3 #4 C3 #10 H32 1 15 1 5 0 -61.455 0.667 1.143 -0.231 0.447
C1 S3 #4 C3 #10 H2 1 15 1 5 0 -177.101 0.003 1.143 -0.231 0.447
C2 S1 #2 C1 #8 H1 1 15 1 5 0 176.863 0.003 1.143 -0.231 0.447
C2 S2 #3 C3 #10 H32 1 15 1 5 0 58.344 0.705 1.143 -0.231 0.447
C2 S2 #3 C3 #10 H2 1 15 1 5 0 173.635 0.013 1.143 -0.231 0.447
C3 S2 #3 C2 #9 H21 1 15 1 5 0 -173.091 0.015 1.143 -0.231 0.447
C3 S2 #3 C2 #9 H22 1 15 1 5 0 -57.544 0.716 1.143 -0.231 0.447
C3 S3 #4 C1 #8 H1 1 15 1 5 0 -176.812 0.003 1.143 -0.231 0.447
TOTAL TORSION STRAIN ENERGY = 3.2204
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-21.379 5.822 26.751 -20.929 -27.499 0.298
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S2 #3 P1 #1 4.312 -0.217 0.126 -0.343 -43.504 4.109 0.236
O1 #5 S1 #2 3.591 0.028 0.575 -0.547 22.025 4.075 0.120
O1 #5 S2 #3 3.994 -0.119 0.155 -0.274 26.438 4.075 0.120
O1 #5 S3 #4 3.547 0.072 0.665 -0.592 22.293 4.075 0.120
O2 #6 S1 #2 4.335 -0.101 0.049 -0.151 14.400 4.057 0.117
O2 #6 S3 #4 3.356 0.364 1.165 -0.800 18.541 4.057 0.117
O3 #7 S1 #2 3.366 0.340 1.124 -0.784 18.484 4.057 0.117
O3 #7 S3 #4 4.369 -0.099 0.045 -0.143 14.290 4.057 0.117
C1 #8 S2 #3 3.413 0.522 1.478 -0.956 -15.217 4.180 0.128
C2 #9 P1 #1 3.423 -0.006 0.550 -0.556 40.979 3.842 0.131
C2 #9 S3 #4 3.400 0.563 1.543 -0.980 -15.275 4.180 0.128
C2 #9 O1 #5 3.212 0.122 0.530 -0.408 -32.777 3.795 0.069
C2 #9 O3 #7 4.123 -0.054 0.021 -0.076 -20.176 3.771 0.068
C3 #10 P1 #1 3.437 -0.017 0.524 -0.541 40.819 3.842 0.131
C3 #10 S1 #2 3.401 0.560 1.537 -0.978 -15.270 4.180 0.128
C3 #10 O1 #5 3.184 0.154 0.587 -0.432 -33.066 3.795 0.069
C3 #10 O2 #6 4.167 -0.052 0.019 -0.071 -19.967 3.771 0.068
C4 #11 S3 #4 4.580 -0.102 0.039 -0.141 -9.238 4.180 0.128
C4 #11 O1 #5 2.980 0.556 1.218 -0.662 -16.109 3.795 0.069
C4 #11 O3 #7 3.172 0.142 0.560 -0.418 -11.929 3.771 0.068
C4 #11 C1 #8 4.043 -0.066 0.048 -0.114 7.838 3.938 0.068
C5 #12 S1 #2 3.819 -0.065 0.398 -0.462 -11.056 4.180 0.128
C5 #12 S3 #4 4.842 -0.079 0.019 -0.098 -8.743 4.180 0.128
C5 #12 O1 #5 3.898 -0.067 0.049 -0.116 -12.365 3.795 0.069
C5 #12 O2 #6 2.999 0.446 1.047 -0.601 -12.607 3.771 0.068
C5 #12 C1 #8 3.195 0.313 0.840 -0.527 9.886 3.938 0.068
C5 #12 C4 #11 3.762 -0.062 0.121 -0.183 6.830 3.938 0.068
H1 #13 S2 #3 4.362 -0.033 0.011 -0.045 0.000 3.929 0.044
H1 #13 O1 #5 3.668 -0.028 0.011 -0.039 0.000 3.368 0.034
H1 #13 O2 #6 2.817 0.060 0.268 -0.207 0.000 3.325 0.035
H1 #13 O3 #7 2.896 0.021 0.194 -0.174 0.000 3.325 0.035
H1 #13 C2 #9 3.735 -0.027 0.017 -0.044 0.000 3.599 0.028
H1 #13 C3 #10 3.734 -0.027 0.017 -0.044 0.000 3.599 0.028
H1 #13 C5 #12 2.820 0.235 0.508 -0.273 0.000 3.599 0.028
H21 #14 C1 #8 3.746 -0.026 0.017 -0.043 0.000 3.599 0.028
H21 #14 C3 #10 3.701 -0.027 0.020 -0.047 0.000 3.599 0.028
H22 #15 P1 #1 3.010 0.032 0.326 -0.294 0.000 3.449 0.061
H22 #15 S3 #4 3.736 -0.039 0.084 -0.124 0.000 3.929 0.044
H22 #15 O1 #5 2.419 0.913 1.498 -0.585 0.000 3.368 0.034
H22 #15 C1 #8 3.000 0.074 0.257 -0.183 0.000 3.599 0.028
H22 #15 C3 #10 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H32 #16 P1 #1 3.038 0.015 0.291 -0.277 0.000 3.449 0.061
H32 #16 S1 #2 3.752 -0.040 0.080 -0.120 0.000 3.929 0.044
H32 #16 O1 #5 2.393 1.031 1.658 -0.626 0.000 3.368 0.034
H32 #16 C1 #8 3.019 0.063 0.239 -0.176 0.000 3.599 0.028
H32 #16 C2 #9 2.908 0.140 0.364 -0.224 0.000 3.599 0.028
H32 #16 H22 #15 2.651 -0.002 0.089 -0.090 0.000 2.970 0.022
H41 #17 P1 #1 3.514 -0.060 0.048 -0.107 0.000 3.449 0.061
H42 #18 P1 #1 2.902 0.125 0.497 -0.372 0.000 3.449 0.061
H42 #18 O1 #5 2.763 0.128 0.377 -0.249 0.000 3.368 0.034
H43 #19 P1 #1 2.777 0.321 0.815 -0.495 0.000 3.449 0.061
H43 #19 O1 #5 3.107 -0.022 0.095 -0.117 0.000 3.368 0.034
H43 #19 O3 #7 2.814 0.062 0.271 -0.209 0.000 3.325 0.035
H43 #19 C5 #12 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028
H51 #20 P1 #1 3.524 -0.059 0.046 -0.105 0.000 3.449 0.061
H52 #21 P1 #1 3.046 0.010 0.283 -0.272 0.000 3.449 0.061
H52 #21 S1 #2 3.257 0.133 0.434 -0.301 0.000 3.929 0.044
H52 #21 O2 #6 3.647 -0.028 0.011 -0.039 0.000 3.325 0.035
H52 #21 C1 #8 2.992 0.078 0.265 -0.186 0.000 3.599 0.028
H52 #21 H1 #13 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H53 #22 P1 #1 2.790 0.295 0.776 -0.480 0.000 3.449 0.061
H53 #22 S1 #2 4.360 -0.033 0.011 -0.045 0.000 3.929 0.044
H53 #22 O2 #6 2.544 0.420 0.820 -0.400 0.000 3.325 0.035
H53 #22 C1 #8 3.320 -0.018 0.077 -0.095 0.000 3.599 0.028
H53 #22 C4 #11 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028
H53 #22 H1 #13 2.755 -0.015 0.055 -0.070 0.000 2.970 0.022
H2 #23 C1 #8 3.751 -0.026 0.016 -0.043 0.000 3.599 0.028
H2 #23 C2 #9 3.701 -0.027 0.020 -0.047 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRANS-GUANIDINO-DITHIOFORMIC ACID S-METHYL ESTER 981051408
New Structure Name/Conformational Index: COXZEU
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S S2 #2 S=C N1 #3 N=C N2 #4 NC=N
N3 #5 NC=N C1 #6 CGD C2 #7 CSS C3 #8 CR
H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HNCN
H5 #13 HNCN H6 #14 HNCN H7 #15 HNCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 S2 #2 16 N1 #3 9 N2 #4 40
N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 1
H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 28
H5 #13 28 H6 #14 28 H7 #15 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000
H5 #13 0.000 H6 #14 0.000 H7 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 S2 #2 -0.380 N1 #3 -0.661 N2 #4 -0.850
N3 #5 -0.850 C1 #6 0.550 C2 #7 0.732 C3 #8 0.230
H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.400
H5 #13 0.400 H6 #14 0.400 H7 #15 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -142.02635
Bond Stretching 0.62356
Angle Bending 5.60233
Out-of-Plane Bending -2.09270
Stretch-Bend 0.04793
Bond Torsion
Rotatable Bonds 15.06572
Ring Bonds 0.00000
Total Torsion 15.06572
Nonbonded
vdW Repulsion 13.56153
vdW Attraction -8.98780
Net vdW 4.57372
Electrostatic -165.84691
RMS gradient = 3.45E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #7 15 3 0 1.776 1.748 0.028 0.189 3.536
S1 #1 C3 #8 15 1 0 1.806 1.805 0.001 0.000 2.893
S2 #2 C2 #7 16 3 0 1.684 1.665 0.019 0.115 4.735
N1 #3 C1 #6 9 3 0 1.287 1.290 -0.003 0.006 10.077
N1 #3 C2 #7 9 3 1 1.372 1.364 0.008 0.025 6.273
N2 #4 C1 #6 40 3 0 1.353 1.370 -0.017 0.131 6.110
N2 #4 H4 #12 40 28 0 1.015 1.018 -0.003 0.005 6.576
N2 #4 H6 #14 40 28 0 1.014 1.018 -0.004 0.006 6.576
N3 #5 C1 #6 40 3 0 1.353 1.370 -0.017 0.137 6.110
N3 #5 H5 #13 40 28 0 1.014 1.018 -0.004 0.008 6.576
N3 #5 H7 #15 40 28 0 1.016 1.018 -0.002 0.001 6.576
C3 #8 H1 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #8 H2 #10 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #8 H3 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.6236
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 3 15 1 0 99.003 97.326 1.677 0.081 1.325
C1 N1 #3 C2 3 9 3 1 118.326 111.488 6.838 1.175 1.204
C1 N2 #4 H4 3 40 28 0 115.687 114.808 0.879 0.012 0.700
C1 N2 #4 H6 3 40 28 0 112.935 114.808 -1.873 0.055 0.700
H4 N2 #4 H6 28 40 28 0 110.653 109.160 1.493 0.027 0.560
C1 N3 #5 H5 3 40 28 0 112.363 114.808 -2.445 0.093 0.700
C1 N3 #5 H7 3 40 28 0 110.532 114.808 -4.276 0.289 0.700
H5 N3 #5 H7 28 40 28 0 110.103 109.160 0.943 0.011 0.560
N1 C1 #6 N2 9 3 40 0 130.422 128.078 2.344 0.100 0.844
N1 C1 #6 N3 9 3 40 0 119.912 128.078 -8.166 1.304 0.844
N2 C1 #6 N3 40 3 40 0 109.666 117.002 -7.336 1.421 1.146
S1 C2 #7 S2 15 3 16 0 119.047 124.329 -5.282 0.622 0.981
S1 C2 #7 N1 15 3 9 1 117.003 118.787 -1.784 0.074 1.042
S2 C2 #7 N1 16 3 9 1 123.939 127.665 -3.726 0.292 0.936
S1 C3 #8 H1 15 1 5 0 110.642 109.609 1.033 0.013 0.576
S1 C3 #8 H2 15 1 5 0 109.114 109.609 -0.495 0.003 0.576
S1 C3 #8 H3 15 1 5 0 110.845 109.609 1.236 0.019 0.576
H1 C3 #8 H2 5 1 5 0 108.446 108.836 -0.390 0.002 0.516
H1 C3 #8 H3 5 1 5 0 109.490 108.836 0.654 0.005 0.516
H2 C3 #8 H3 5 1 5 0 108.236 108.836 -0.600 0.004 0.516
TOTAL ANGLE STRAIN ENERGY = 5.6023
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 3 15 1 0 99.003 1.677 0.028 0.035 0.300
C3 S1 #1 C2 1 15 3 0 99.003 1.677 0.001 0.001 0.300
C1 N1 #3 C2 3 9 3 1 118.326 6.838 -0.003 -0.015 0.300
C2 N1 #3 C1 3 9 3 1 118.326 6.838 0.008 0.039 0.300
C1 N2 #4 H4 3 40 28 0 115.687 0.879 -0.017 -0.009 0.228
H4 N2 #4 C1 28 40 3 0 115.687 0.879 -0.003 -0.001 0.104
C1 N2 #4 H6 3 40 28 0 112.935 -1.873 -0.017 0.018 0.228
H6 N2 #4 C1 28 40 3 0 112.935 -1.873 -0.004 0.002 0.104
H4 N2 #4 H6 28 40 28 0 110.653 1.493 -0.003 -0.001 0.094
H6 N2 #4 H4 28 40 28 0 110.653 1.493 -0.004 -0.001 0.094
C1 N3 #5 H5 3 40 28 0 112.363 -2.445 -0.017 0.024 0.228
H5 N3 #5 C1 28 40 3 0 112.363 -2.445 -0.004 0.003 0.104
C1 N3 #5 H7 3 40 28 0 110.532 -4.276 -0.017 0.042 0.228
H7 N3 #5 C1 28 40 3 0 110.532 -4.276 -0.002 0.002 0.104
H5 N3 #5 H7 28 40 28 0 110.103 0.943 -0.004 -0.001 0.094
H7 N3 #5 H5 28 40 28 0 110.103 0.943 -0.002 0.000 0.094
N1 C1 #6 N2 9 3 40 0 130.422 2.344 -0.003 -0.012 0.680
N2 C1 #6 N1 40 3 9 0 130.422 2.344 -0.017 -0.026 0.260
N1 C1 #6 N3 9 3 40 0 119.912 -8.166 -0.003 0.041 0.680
N3 C1 #6 N1 40 3 9 0 119.912 -8.166 -0.017 0.092 0.260
N2 C1 #6 N3 40 3 40 0 109.666 -7.336 -0.017 0.151 0.482
N3 C1 #6 N2 40 3 40 0 109.666 -7.336 -0.017 0.154 0.482
S1 C2 #7 S2 15 3 16 0 119.047 -5.282 0.028 -0.186 0.500
S2 C2 #7 S1 16 3 15 0 119.047 -5.282 0.019 -0.124 0.500
S1 C2 #7 N1 15 3 9 1 117.003 -1.784 0.028 -0.063 0.500
N1 C2 #7 S1 9 3 15 1 117.003 -1.784 0.008 -0.010 0.300
S2 C2 #7 N1 16 3 9 1 123.939 -3.726 0.019 -0.088 0.500
N1 C2 #7 S2 9 3 16 1 123.939 -3.726 0.008 -0.021 0.300
S1 C3 #8 H1 15 1 5 0 110.642 1.033 0.001 0.001 0.255
H1 C3 #8 S1 5 1 15 0 110.642 1.033 0.000 0.000 0.018
S1 C3 #8 H2 15 1 5 0 109.114 -0.495 0.001 0.000 0.255
H2 C3 #8 S1 5 1 15 0 109.114 -0.495 0.000 0.000 0.018
S1 C3 #8 H3 15 1 5 0 110.845 1.236 0.001 0.001 0.255
H3 C3 #8 S1 5 1 15 0 110.845 1.236 0.000 0.000 0.018
H1 C3 #8 H2 5 1 5 0 108.446 -0.390 0.000 0.000 0.115
H2 C3 #8 H1 5 1 5 0 108.446 -0.390 0.000 0.000 0.115
H1 C3 #8 H3 5 1 5 0 109.490 0.654 0.000 0.000 0.115
H3 C3 #8 H1 5 1 5 0 109.490 0.654 0.000 0.000 0.115
H2 C3 #8 H3 5 1 5 0 108.236 -0.600 0.000 0.000 0.115
H3 C3 #8 H2 5 1 5 0 108.236 -0.600 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0479
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N2 H4 H6 #14 3 40 28 28 -45.751 -0.321 -0.007
C1 N2 H6 H4 #12 3 40 28 28 44.502 -0.304 -0.007
H4 N2 H6 C1 #6 28 40 28 3 -43.619 -0.292 -0.007
C1 N3 H5 H7 #15 3 40 28 28 51.401 -0.405 -0.007
C1 N3 H7 H5 #13 3 40 28 28 -50.514 -0.392 -0.007
H5 N3 H7 C1 #6 28 40 28 3 50.322 -0.389 -0.007
N1 C1 N2 N3 #5 9 3 40 40 0.292 0.000 0.057
N1 C1 N3 N2 #4 9 3 40 40 -0.257 0.000 0.057
N2 C1 N3 N1 #3 40 3 40 9 0.236 0.000 0.057
S1 C2 S2 N1 #3 15 3 16 9 1.052 0.003 0.130
S1 C2 N1 S2 #2 15 3 9 16 -1.032 0.003 0.130
S2 C2 N1 S1 #1 16 3 9 15 1.108 0.004 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.0927
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #7 N1 #3 C1 15 3 9 3 1 -82.751 1.771 0.000 1.800 0.000
S2 C2 #7 S1 #1 C3 16 3 15 1 0 134.003 0.736 0.000 1.423 0.000
S2 C2 #7 N1 #3 C1 16 3 9 3 1 98.493 1.761 0.000 1.800 0.000
N1 C1 #6 N2 #4 H4 9 3 40 28 0 15.280 1.419 1.496 4.369 -0.417
N1 C1 #6 N2 #4 H6 9 3 40 28 0 144.220 1.364 1.496 4.369 -0.417
N1 C1 #6 N3 #5 H5 9 3 40 28 0 134.248 2.106 1.496 4.369 -0.417
N1 C1 #6 N3 #5 H7 9 3 40 28 0 10.816 1.252 1.496 4.369 -0.417
N1 C2 #7 S1 #1 C3 9 3 15 1 2 -44.816 0.707 0.000 1.423 0.000
N2 C1 #6 N1 #3 C2 40 3 9 3 0 1.121 0.006 0.000 16.000 0.000
N2 C1 #6 N3 #5 H5 40 3 40 28 0 -45.479 1.859 0.178 3.149 0.778
N2 C1 #6 N3 #5 H7 40 3 40 28 0 -168.912 0.182 0.178 3.149 0.778
N3 C1 #6 N1 #3 C2 40 3 9 3 0 -178.542 0.010 0.000 16.000 0.000
N3 C1 #6 N2 #4 H4 40 3 40 28 0 -165.031 0.327 0.178 3.149 0.778
N3 C1 #6 N2 #4 H6 40 3 40 28 0 -36.090 1.521 0.178 3.149 0.778
C2 S1 #1 C3 #8 H1 3 15 1 5 0 -53.494 0.011 0.000 0.000 0.400
C2 S1 #1 C3 #8 H2 3 15 1 5 0 -172.729 0.014 0.000 0.000 0.400
C2 S1 #1 C3 #8 H3 3 15 1 5 0 68.170 0.018 0.000 0.000 0.400
TOTAL TORSION STRAIN ENERGY = 15.0657
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-146.207 4.574 13.562 -8.988 -165.847 15.066
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #4 S1 #1 3.535 0.208 0.960 -0.752 29.208 4.162 0.130
N2 #4 S2 #2 3.826 0.040 0.595 -0.555 27.671 4.358 0.119
N3 #5 S1 #1 4.544 -0.105 0.042 -0.146 22.797 4.162 0.130
N3 #5 S2 #2 4.689 -0.101 0.046 -0.147 22.631 4.358 0.119
C1 #6 S1 #1 3.333 0.873 2.029 -1.156 -15.020 4.198 0.129
C1 #6 S2 #2 3.499 0.752 1.794 -1.042 -14.667 4.387 0.120
C2 #7 N2 #4 2.821 1.908 3.112 -1.204 -53.978 3.938 0.070
C2 #7 N3 #5 3.534 -0.014 0.269 -0.282 -43.241 3.938 0.070
C3 #8 S2 #2 4.156 -0.104 0.225 -0.329 -5.176 4.372 0.118
C3 #8 N1 #3 2.962 0.810 1.591 -0.780 -12.572 3.867 0.069
C3 #8 N2 #4 4.384 -0.050 0.016 -0.066 -14.643 3.914 0.070
C3 #8 C1 #6 3.742 -0.058 0.139 -0.196 11.076 3.961 0.068
H1 #9 S2 #2 4.035 -0.037 0.056 -0.093 0.000 4.159 0.038
H1 #9 N1 #3 3.059 0.012 0.159 -0.147 0.000 3.489 0.031
H1 #9 C2 #7 2.844 0.233 0.502 -0.269 0.000 3.633 0.027
H2 #10 C2 #7 3.702 -0.027 0.022 -0.049 0.000 3.633 0.027
H3 #11 S2 #2 4.599 -0.029 0.010 -0.039 0.000 4.159 0.038
H3 #11 N1 #3 2.732 0.263 0.568 -0.305 0.000 3.489 0.031
H3 #11 N3 #5 3.846 -0.025 0.011 -0.036 0.000 3.563 0.030
H3 #11 C1 #6 3.255 -0.004 0.108 -0.112 0.000 3.633 0.027
H3 #11 C2 #7 2.984 0.100 0.297 -0.197 0.000 3.633 0.027
H4 #12 S1 #1 2.936 -0.027 0.016 -0.043 -16.504 2.793 0.030
H4 #12 N1 #3 2.640 -0.017 0.012 -0.029 -24.476 2.561 0.018
H4 #12 C2 #7 2.550 0.336 0.684 -0.348 37.399 3.299 0.033
H5 #13 N2 #4 2.375 -0.009 0.054 -0.063 -34.921 2.602 0.017
H6 #14 N3 #5 2.330 -0.003 0.068 -0.071 -35.583 2.602 0.017
H6 #14 H5 #13 2.375 -0.009 0.071 -0.081 21.908 2.614 0.022
H7 #15 N1 #3 2.365 -0.011 0.048 -0.059 -27.271 2.561 0.018
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-PHENYL-2,2-AZIRIDINEDICARBOXAMIDE (MONOCLINIC FORM) 981051408
New Structure Name/Conformational Index: COYMOS
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O
N3 #5 NC=C C1 #6 C=ON C2 #7 C=ON C3 #8 CR3R
C4 #9 CR3R C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CB C9 #14 CB C10 #15 CB H11 #16 HNCO
H21 #17 HNCO H12 #18 HNCO H22 #19 HNCO H13 #20 HC
H23 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10
N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 22
C4 #9 22 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 37 C9 #14 37 C10 #15 37 H11 #16 28
H21 #17 28 H12 #18 28 H22 #19 28 H13 #20 5
H23 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H11 #16 0.000
H21 #17 0.000 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000
H23 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.800 N2 #4 -0.800
N3 #5 -0.438 C1 #6 0.630 C2 #7 0.630 C3 #8 -0.031
C4 #9 0.169 C5 #10 0.100 C6 #11 -0.150 C7 #12 -0.150
C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 H11 #16 0.370
H21 #17 0.370 H12 #18 0.370 H22 #19 0.370 H13 #20 0.100
H23 #21 0.100 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150
H9 #25 0.150 H10 #26 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 2.84236
Bond Stretching 2.84052
Angle Bending 7.63151
Out-of-Plane Bending -2.26738
Stretch-Bend 0.16873
Bond Torsion
Rotatable Bonds 13.24123
Ring Bonds 4.22477
Total Torsion 17.46600
Nonbonded
vdW Repulsion 49.29941
vdW Attraction -27.34287
Net vdW 21.95654
Electrostatic -44.95355
RMS gradient = 2.63E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #6 7 3 0 1.226 1.222 0.004 0.013 12.950
O2 #2 C2 #7 7 3 0 1.224 1.222 0.002 0.003 12.950
N1 #3 C1 #6 10 3 0 1.369 1.369 0.000 0.000 5.829
N1 #3 H11 #16 10 28 0 1.011 1.015 -0.004 0.007 6.663
N1 #3 H21 #17 10 28 0 1.011 1.015 -0.004 0.007 6.663
N2 #4 C2 #7 10 3 0 1.370 1.369 0.001 0.000 5.829
N2 #4 H12 #18 10 28 0 1.013 1.015 -0.002 0.002 6.663
N2 #4 H22 #19 10 28 0 1.011 1.015 -0.004 0.007 6.663
N3 #5 C3 #8 40 22 0 1.457 1.459 -0.002 0.001 4.188
N3 #5 C4 #9 40 22 0 1.507 1.459 0.048 0.632 4.188
N3 #5 C5 #10 40 37 0 1.418 1.398 0.020 0.174 6.168
C1 #6 C4 #9 3 22 0 1.493 1.465 0.028 0.245 4.593
C2 #7 C4 #9 3 22 0 1.497 1.465 0.032 0.321 4.593
C3 #8 C4 #9 22 22 0 1.514 1.499 0.015 0.062 3.969
C3 #8 H13 #20 22 5 0 1.083 1.082 0.001 0.000 5.191
C3 #8 H23 #21 22 5 0 1.080 1.082 -0.002 0.002 5.191
C5 #10 C6 #11 37 37 0 1.405 1.374 0.031 0.372 5.573
C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.286 5.573
C6 #11 C7 #12 37 37 0 1.397 1.374 0.023 0.207 5.573
C6 #11 H6 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #12 C8 #13 37 37 0 1.391 1.374 0.017 0.107 5.573
C7 #12 H7 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
C8 #13 C9 #14 37 37 0 1.392 1.374 0.018 0.123 5.573
C8 #13 H8 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C9 #14 C10 #15 37 37 0 1.400 1.374 0.026 0.251 5.573
C9 #14 H9 #25 37 5 0 1.087 1.084 0.003 0.005 5.306
C10 #15 H10 #26 37 5 0 1.087 1.084 0.003 0.003 5.306
TOTAL BOND STRAIN ENERGY = 2.8405
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 H11 3 10 28 0 116.730 120.277 -3.547 0.162 0.575
C1 N1 #3 H21 3 10 28 0 120.797 120.277 0.520 0.003 0.575
H11 N1 #3 H21 28 10 28 0 118.076 115.630 2.446 0.056 0.435
C2 N2 #4 H12 3 10 28 0 118.203 120.277 -2.074 0.055 0.575
C2 N2 #4 H22 3 10 28 0 116.667 120.277 -3.610 0.168 0.575
H12 N2 #4 H22 28 10 28 0 118.586 115.630 2.956 0.082 0.435
C3 N3 #5 C4 22 40 22 3 61.395 57.777 3.618 0.057 0.204
C3 N3 #5 C5 22 40 37 0 120.961 114.220 6.741 1.012 1.066
C4 N3 #5 C5 22 40 37 0 121.614 114.220 7.394 1.212 1.066
O1 C1 #6 N1 7 3 10 0 121.642 127.152 -5.510 0.627 0.907
O1 C1 #6 C4 7 3 22 0 122.043 121.851 0.192 0.001 1.093
N1 C1 #6 C4 10 3 22 0 116.281 113.651 2.630 0.160 1.076
O2 C2 #7 N2 7 3 10 0 121.809 127.152 -5.343 0.589 0.907
O2 C2 #7 C4 7 3 22 0 122.305 121.851 0.454 0.005 1.093
N2 C2 #7 C4 10 3 22 0 115.869 113.651 2.218 0.114 1.076
N3 C3 #8 C4 40 22 22 3 60.916 61.163 -0.247 0.000 0.178
N3 C3 #8 H13 40 22 5 0 113.351 112.855 0.496 0.004 0.653
N3 C3 #8 H23 40 22 5 0 118.367 112.855 5.512 0.418 0.653
C4 C3 #8 H13 22 22 5 0 118.553 117.875 0.678 0.006 0.583
C4 C3 #8 H23 22 22 5 0 119.488 117.875 1.613 0.033 0.583
H13 C3 #8 H23 5 22 5 0 115.100 114.938 0.162 0.000 0.242
N3 C4 #9 C1 40 22 3 0 119.447 114.288 5.159 0.581 1.033
N3 C4 #9 C2 40 22 3 0 114.329 114.288 0.041 0.000 1.033
N3 C4 #9 C3 40 22 22 3 57.689 61.163 -3.474 0.048 0.178
C1 C4 #9 C2 3 22 3 0 117.445 122.977 -5.532 0.571 0.819
C1 C4 #9 C3 3 22 22 0 118.206 119.252 -1.046 0.021 0.861
C2 C4 #9 C3 3 22 22 0 116.200 119.252 -3.052 0.180 0.861
N3 C5 #10 C6 40 37 37 0 116.263 121.633 -5.370 0.685 1.045
N3 C5 #10 C10 40 37 37 0 126.059 121.633 4.426 0.435 1.045
C6 C5 #10 C10 37 37 37 0 117.673 119.977 -2.304 0.079 0.669
C5 C6 #11 C7 37 37 37 0 121.480 119.977 1.503 0.033 0.669
C5 C6 #11 H6 37 37 5 0 119.644 120.571 -0.927 0.011 0.563
C7 C6 #11 H6 37 37 5 0 118.874 120.571 -1.697 0.036 0.563
C6 C7 #12 C8 37 37 37 0 119.867 119.977 -0.110 0.000 0.669
C6 C7 #12 H7 37 37 5 0 120.024 120.571 -0.547 0.004 0.563
C8 C7 #12 H7 37 37 5 0 120.108 120.571 -0.463 0.003 0.563
C7 C8 #13 C9 37 37 37 0 119.672 119.977 -0.305 0.001 0.669
C7 C8 #13 H8 37 37 5 0 120.210 120.571 -0.361 0.002 0.563
C9 C8 #13 H8 37 37 5 0 120.117 120.571 -0.454 0.003 0.563
C8 C9 #14 C10 37 37 37 0 120.302 119.977 0.325 0.002 0.669
C8 C9 #14 H9 37 37 5 0 119.995 120.571 -0.576 0.004 0.563
C10 C9 #14 H9 37 37 5 0 119.702 120.571 -0.869 0.009 0.563
C5 C10 #15 C9 37 37 37 0 120.999 119.977 1.022 0.015 0.669
C5 C10 #15 H10 37 37 5 0 121.654 120.571 1.083 0.014 0.563
C9 C10 #15 H10 37 37 5 0 117.346 120.571 -3.225 0.131 0.563
TOTAL ANGLE STRAIN ENERGY = 7.6315
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 H11 3 10 28 0 116.730 -3.547 0.000 0.000 0.137
H11 N1 #3 C1 28 10 3 0 116.730 -3.547 -0.004 0.002 0.066
C1 N1 #3 H21 3 10 28 0 120.797 0.520 0.000 0.000 0.137
H21 N1 #3 C1 28 10 3 0 120.797 0.520 -0.004 0.000 0.066
H11 N1 #3 H21 28 10 28 0 118.076 2.446 -0.004 -0.002 0.081
H21 N1 #3 H11 28 10 28 0 118.076 2.446 -0.004 -0.002 0.081
C2 N2 #4 H12 3 10 28 0 118.203 -2.074 0.001 -0.001 0.137
H12 N2 #4 C2 28 10 3 0 118.203 -2.074 -0.002 0.001 0.066
C2 N2 #4 H22 3 10 28 0 116.667 -3.610 0.001 -0.001 0.137
H22 N2 #4 C2 28 10 3 0 116.667 -3.610 -0.004 0.002 0.066
H12 N2 #4 H22 28 10 28 0 118.586 2.956 -0.002 -0.001 0.081
H22 N2 #4 H12 28 10 28 0 118.586 2.956 -0.004 -0.002 0.081
C3 N3 #5 C4 22 40 22 5 61.395 3.618 -0.002 -0.004 0.300
C4 N3 #5 C3 22 40 22 5 61.395 3.618 0.048 0.131 0.300
C3 N3 #5 C5 22 40 37 0 120.961 6.741 -0.002 -0.008 0.300
C5 N3 #5 C3 37 40 22 0 120.961 6.741 0.020 0.103 0.300
C4 N3 #5 C5 22 40 37 0 121.614 7.394 0.048 0.268 0.300
C5 N3 #5 C4 37 40 22 0 121.614 7.394 0.020 0.113 0.300
O1 C1 #6 N1 7 3 10 0 121.642 -5.510 0.004 -0.039 0.771
N1 C1 #6 O1 10 3 7 0 121.642 -5.510 0.000 0.002 0.353
O1 C1 #6 C4 7 3 22 0 122.043 0.192 0.004 0.001 0.300
C4 C1 #6 O1 22 3 7 0 122.043 0.192 0.028 0.004 0.300
N1 C1 #6 C4 10 3 22 0 116.281 2.630 0.000 -0.001 0.300
C4 C1 #6 N1 22 3 10 0 116.281 2.630 0.028 0.055 0.300
O2 C2 #7 N2 7 3 10 0 121.809 -5.343 0.002 -0.018 0.771
N2 C2 #7 O2 10 3 7 0 121.809 -5.343 0.001 -0.004 0.353
O2 C2 #7 C4 7 3 22 0 122.305 0.454 0.002 0.001 0.300
C4 C2 #7 O2 22 3 7 0 122.305 0.454 0.032 0.011 0.300
N2 C2 #7 C4 10 3 22 0 115.869 2.218 0.001 0.001 0.300
C4 C2 #7 N2 22 3 10 0 115.869 2.218 0.032 0.054 0.300
N3 C3 #8 C4 40 22 22 5 60.916 -0.247 -0.002 0.000 0.300
C4 C3 #8 N3 22 22 40 5 60.916 -0.247 0.015 -0.003 0.300
N3 C3 #8 H13 40 22 5 0 113.351 0.496 -0.002 -0.001 0.300
H13 C3 #8 N3 5 22 40 0 113.351 0.496 0.001 0.000 0.100
N3 C3 #8 H23 40 22 5 0 118.367 5.512 -0.002 -0.007 0.300
H23 C3 #8 N3 5 22 40 0 118.367 5.512 -0.002 -0.003 0.100
C4 C3 #8 H13 22 22 5 0 118.553 0.678 0.015 0.003 0.108
H13 C3 #8 C4 5 22 22 0 118.553 0.678 0.001 0.000 0.181
C4 C3 #8 H23 22 22 5 0 119.488 1.613 0.015 0.007 0.108
H23 C3 #8 C4 5 22 22 0 119.488 1.613 -0.002 -0.002 0.181
H13 C3 #8 H23 5 22 5 0 115.100 0.162 0.001 0.000 0.254
H23 C3 #8 H13 5 22 5 0 115.100 0.162 -0.002 0.000 0.254
N3 C4 #9 C1 40 22 3 0 119.447 5.159 0.048 0.187 0.300
C1 C4 #9 N3 3 22 40 0 119.447 5.159 0.028 0.109 0.300
N3 C4 #9 C2 40 22 3 0 114.329 0.041 0.048 0.001 0.300
C2 C4 #9 N3 3 22 40 0 114.329 0.041 0.032 0.001 0.300
N3 C4 #9 C3 40 22 22 5 57.689 -3.474 0.048 -0.126 0.300
C3 C4 #9 N3 22 22 40 5 57.689 -3.474 0.015 -0.039 0.300
C1 C4 #9 C2 3 22 3 0 117.445 -5.532 0.028 -0.117 0.300
C2 C4 #9 C1 3 22 3 0 117.445 -5.532 0.032 -0.134 0.300
C1 C4 #9 C3 3 22 22 0 118.206 -1.046 0.028 -0.022 0.300
C3 C4 #9 C1 22 22 3 0 118.206 -1.046 0.015 -0.012 0.300
C2 C4 #9 C3 3 22 22 0 116.200 -3.052 0.032 -0.074 0.300
C3 C4 #9 C2 22 22 3 0 116.200 -3.052 0.015 -0.034 0.300
N3 C5 #10 C6 40 37 37 0 116.263 -5.370 0.020 -0.246 0.901
C6 C5 #10 N3 37 37 40 0 116.263 -5.370 0.031 -0.182 0.429
N3 C5 #10 C10 40 37 37 0 126.059 4.426 0.020 0.203 0.901
C10 C5 #10 N3 37 37 40 0 126.059 4.426 0.027 0.131 0.429
C6 C5 #10 C10 37 37 37 0 117.673 -2.304 0.031 0.075 -0.411
C10 C5 #10 C6 37 37 37 0 117.673 -2.304 0.027 0.065 -0.411
C5 C6 #11 C7 37 37 37 0 121.480 1.503 0.031 -0.049 -0.411
C7 C6 #11 C5 37 37 37 0 121.480 1.503 0.023 -0.036 -0.411
C5 C6 #11 H6 37 37 5 0 119.644 -0.927 0.031 -0.018 0.250
H6 C6 #11 C5 5 37 37 0 119.644 -0.927 0.004 -0.002 0.279
C7 C6 #11 H6 37 37 5 0 118.874 -1.697 0.023 -0.025 0.250
H6 C6 #11 C7 5 37 37 0 118.874 -1.697 0.004 -0.004 0.279
C6 C7 #12 C8 37 37 37 0 119.867 -0.110 0.023 0.003 -0.411
C8 C7 #12 C6 37 37 37 0 119.867 -0.110 0.017 0.002 -0.411
C6 C7 #12 H7 37 37 5 0 120.024 -0.547 0.023 -0.008 0.250
H7 C7 #12 C6 5 37 37 0 120.024 -0.547 0.003 -0.001 0.279
C8 C7 #12 H7 37 37 5 0 120.108 -0.463 0.017 -0.005 0.250
H7 C7 #12 C8 5 37 37 0 120.108 -0.463 0.003 -0.001 0.279
C7 C8 #13 C9 37 37 37 0 119.672 -0.305 0.017 0.005 -0.411
C9 C8 #13 C7 37 37 37 0 119.672 -0.305 0.018 0.006 -0.411
C7 C8 #13 H8 37 37 5 0 120.210 -0.361 0.017 -0.004 0.250
H8 C8 #13 C7 5 37 37 0 120.210 -0.361 0.003 -0.001 0.279
C9 C8 #13 H8 37 37 5 0 120.117 -0.454 0.018 -0.005 0.250
H8 C8 #13 C9 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279
C8 C9 #14 C10 37 37 37 0 120.302 0.325 0.018 -0.006 -0.411
C10 C9 #14 C8 37 37 37 0 120.302 0.325 0.026 -0.009 -0.411
C8 C9 #14 H9 37 37 5 0 119.995 -0.576 0.018 -0.006 0.250
H9 C9 #14 C8 5 37 37 0 119.995 -0.576 0.003 -0.001 0.279
C10 C9 #14 H9 37 37 5 0 119.702 -0.869 0.026 -0.014 0.250
H9 C9 #14 C10 5 37 37 0 119.702 -0.869 0.003 -0.002 0.279
C5 C10 #15 C9 37 37 37 0 120.999 1.022 0.027 -0.029 -0.411
C9 C10 #15 C5 37 37 37 0 120.999 1.022 0.026 -0.027 -0.411
C5 C10 #15 H10 37 37 5 0 121.654 1.083 0.027 0.019 0.250
H10 C10 #15 C5 5 37 37 0 121.654 1.083 0.003 0.002 0.279
C9 C10 #15 H10 37 37 5 0 117.346 -3.225 0.026 -0.052 0.250
H10 C10 #15 C9 5 37 37 0 117.346 -3.225 0.003 -0.006 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1687
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H11 H21 #17 3 10 28 28 20.438 -0.174 -0.019
C1 N1 H21 H11 #16 3 10 28 28 -21.289 -0.189 -0.019
H11 N1 H21 C1 #6 28 10 28 3 20.699 -0.178 -0.019
C2 N2 H12 H22 #19 3 10 28 28 25.440 -0.270 -0.019
C2 N2 H22 H12 #18 3 10 28 28 -25.064 -0.262 -0.019
H12 N2 H22 C2 #7 28 10 28 3 25.539 -0.272 -0.019
C3 N3 C4 C5 #10 22 40 22 37 52.841 -0.306 -0.005
C3 N3 C5 C4 #9 22 40 37 22 -54.681 -0.328 -0.005
C4 N3 C5 C3 #8 22 40 37 22 55.246 -0.335 -0.005
O1 C1 N1 C4 #9 7 3 10 22 1.861 0.010 0.130
O1 C1 C4 N1 #3 7 3 22 10 -1.869 0.010 0.130
N1 C1 C4 O1 #1 10 3 22 7 1.767 0.009 0.130
O2 C2 N2 C4 #9 7 3 10 22 -1.310 0.005 0.130
O2 C2 C4 N2 #4 7 3 22 10 1.318 0.005 0.130
N2 C2 C4 O2 #2 10 3 22 7 -1.238 0.004 0.130
N3 C5 C6 C10 #15 40 37 37 37 -0.710 0.001 0.046
N3 C5 C10 C6 #11 40 37 37 37 0.788 0.001 0.046
C6 C5 C10 N3 #5 37 37 37 40 -0.719 0.001 0.046
C5 C6 C7 H6 #22 37 37 37 5 0.300 0.000 0.015
C5 C6 H6 C7 #12 37 37 5 37 -0.295 0.000 0.015
C7 C6 H6 C5 #10 37 37 5 37 0.292 0.000 0.015
C6 C7 C8 H7 #23 37 37 37 5 0.337 0.000 0.015
C6 C7 H7 C8 #13 37 37 5 37 -0.337 0.000 0.015
C8 C7 H7 C6 #11 37 37 5 37 0.337 0.000 0.015
C7 C8 C9 H8 #24 37 37 37 5 0.386 0.000 0.015
C7 C8 H8 C9 #14 37 37 5 37 -0.388 0.000 0.015
C9 C8 H8 C7 #12 37 37 5 37 0.387 0.000 0.015
C8 C9 C10 H9 #25 37 37 37 5 0.169 0.000 0.015
C8 C9 H9 C10 #15 37 37 5 37 -0.168 0.000 0.015
C10 C9 H9 C8 #13 37 37 5 37 0.168 0.000 0.015
C5 C10 C9 H10 #26 37 37 37 5 0.311 0.000 0.015
C5 C10 H10 C9 #14 37 37 5 37 -0.313 0.000 0.015
C9 C10 H10 C5 #10 37 37 5 37 0.300 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.2674
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #6 N1 #3 H11 7 3 10 28 0 -7.485 1.077 1.435 4.975 -0.454
O1 C1 #6 N1 #3 H21 7 3 10 28 0 -163.499 0.351 1.435 4.975 -0.454
O1 C1 #6 C4 #9 N3 7 3 22 40 0 104.824 0.714 0.000 0.400 0.400
O1 C1 #6 C4 #9 C2 7 3 22 3 0 -109.456 0.726 0.000 0.400 0.400
O1 C1 #6 C4 #9 C3 7 3 22 22 0 38.011 0.270 0.000 0.400 0.400
O2 C2 #7 N2 #4 H12 7 3 10 28 0 161.571 0.436 1.435 4.975 -0.454
O2 C2 #7 N2 #4 H22 7 3 10 28 0 10.302 1.161 1.435 4.975 -0.454
O2 C2 #7 C4 #9 N3 7 3 22 40 0 -150.311 0.295 0.000 0.400 0.400
O2 C2 #7 C4 #9 C1 7 3 22 3 0 62.255 0.315 0.000 0.400 0.400
O2 C2 #7 C4 #9 C3 7 3 22 22 0 -85.862 0.555 0.000 0.400 0.400
N1 C1 #6 C4 #9 N3 10 3 22 40 0 -73.091 0.000 0.000 0.000 0.000
N1 C1 #6 C4 #9 C2 10 3 22 3 0 72.629 0.000 0.000 0.000 0.000
N1 C1 #6 C4 #9 C3 10 3 22 22 0 -139.904 0.000 0.000 0.000 0.000
N2 C2 #7 C4 #9 N3 10 3 22 40 0 28.225 0.000 0.000 0.000 0.000
N2 C2 #7 C4 #9 C1 10 3 22 3 0 -119.209 0.000 0.000 0.000 0.000
N2 C2 #7 C4 #9 C3 10 3 22 22 0 92.674 0.000 0.000 0.000 0.000
N3 C3 #8 C4 #9 C1 40 22 22 3 0 108.715 0.216 0.000 0.000 0.236
N3 C3 #8 C4 #9 C2 40 22 22 3 0 -103.419 0.194 0.000 0.000 0.236
N3 C4 #9 C3 #8 H13 40 22 22 5 0 102.338 0.189 0.000 0.000 0.236
N3 C4 #9 C3 #8 H23 40 22 22 5 0 -108.061 0.214 0.000 0.000 0.236
N3 C5 #10 C6 #11 C7 40 37 37 37 0 -179.906 0.000 0.000 7.000 0.000
N3 C5 #10 C6 #11 H6 40 37 37 5 0 0.439 0.000 0.000 7.000 0.000
N3 C5 #10 C10 #15 C9 40 37 37 37 0 179.926 0.000 0.000 7.000 0.000
N3 C5 #10 C10 #15 H10 40 37 37 5 0 0.291 0.000 0.000 7.000 0.000
C1 C4 #9 N3 #5 C3 3 22 40 22 0 -106.568 0.262 0.000 0.000 0.297
C1 C4 #9 N3 #5 C5 3 22 40 37 0 4.067 0.294 0.000 0.000 0.297
C1 C4 #9 C3 #8 H13 3 22 22 5 0 -148.947 0.125 0.000 0.000 0.236
C1 C4 #9 C3 #8 H23 3 22 22 5 0 0.654 0.236 0.000 0.000 0.236
C2 C4 #9 N3 #5 C3 3 22 40 22 0 106.700 0.262 0.000 0.000 0.297
C2 C4 #9 N3 #5 C5 3 22 40 37 0 -142.664 0.204 0.000 0.000 0.297
C2 C4 #9 C3 #8 H13 3 22 22 5 0 -1.080 0.236 0.000 0.000 0.236
C2 C4 #9 C3 #8 H23 3 22 22 5 0 148.521 0.127 0.000 0.000 0.236
C3 N3 #5 C5 #10 C6 22 40 37 37 0 -158.541 0.535 0.000 4.000 0.000
C3 N3 #5 C5 #10 C10 22 40 37 37 0 20.581 0.494 0.000 4.000 0.000
C3 C4 #9 N3 #5 C5 22 22 40 37 0 110.636 0.280 0.000 0.000 0.297
C4 N3 #5 C3 #8 H13 22 40 22 5 0 -110.830 0.280 0.000 0.000 0.297
C4 N3 #5 C3 #8 H23 22 40 22 5 0 109.865 0.277 0.000 0.000 0.297
C4 N3 #5 C5 #10 C6 22 40 37 37 0 128.097 2.477 0.000 4.000 0.000
C4 N3 #5 C5 #10 C10 22 40 37 37 0 -52.781 2.537 0.000 4.000 0.000
C4 C1 #6 N1 #3 H11 22 3 10 28 0 170.439 0.166 0.000 6.000 0.000
C4 C1 #6 N1 #3 H21 22 3 10 28 0 14.425 0.372 0.000 6.000 0.000
C4 C2 #7 N2 #4 H12 22 3 10 28 0 -16.972 0.511 0.000 6.000 0.000
C4 C2 #7 N2 #4 H22 22 3 10 28 0 -168.241 0.249 0.000 6.000 0.000
C4 C3 #8 N3 #5 C5 22 22 40 37 0 -111.661 0.283 0.000 0.000 0.297
C5 N3 #5 C3 #8 H13 37 40 22 5 0 137.509 0.239 0.000 0.000 0.297
C5 N3 #5 C3 #8 H23 37 40 22 5 0 -1.796 0.296 0.000 0.000 0.297
C5 C6 #11 C7 #12 C8 37 37 37 37 0 -0.298 0.000 0.000 7.000 0.000
C5 C6 #11 C7 #12 H7 37 37 37 5 0 -179.909 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 C8 37 37 37 37 0 0.443 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 H9 37 37 37 5 0 -179.752 0.000 0.000 7.000 0.000
C6 C5 #10 C10 #15 C9 37 37 37 37 0 -0.964 0.002 0.000 7.000 0.000
C6 C5 #10 C10 #15 H10 37 37 37 5 0 179.402 0.001 0.000 7.000 0.000
C6 C7 #12 C8 #13 C9 37 37 37 37 0 -0.256 0.000 0.000 7.000 0.000
C6 C7 #12 C8 #13 H8 37 37 37 5 0 -179.810 0.000 0.000 7.000 0.000
C7 C6 #11 C5 #10 C10 37 37 37 37 0 0.896 0.002 0.000 7.000 0.000
C7 C8 #13 C9 #14 C10 37 37 37 37 0 0.186 0.000 0.000 7.000 0.000
C7 C8 #13 C9 #14 H9 37 37 37 5 0 -179.620 0.000 0.000 7.000 0.000
C8 C7 #12 C6 #11 H6 37 37 37 5 0 179.359 0.001 0.000 7.000 0.000
C8 C9 #14 C10 #15 H10 37 37 37 5 0 -179.908 0.000 0.000 7.000 0.000
C9 C8 #13 C7 #12 H7 37 37 37 5 0 179.354 0.001 0.000 7.000 0.000
C10 C5 #10 C6 #11 H6 37 37 37 5 0 -178.759 0.003 0.000 7.000 0.000
C10 C9 #14 C8 #13 H8 37 37 37 5 0 179.740 0.000 0.000 7.000 0.000
H6 C6 #11 C7 #12 H7 5 37 37 5 0 -0.252 0.000 0.000 7.000 0.000
H7 C7 #12 C8 #13 H8 5 37 37 5 0 -0.199 0.000 0.000 7.000 0.000
H8 C8 #13 C9 #14 H9 5 37 37 5 0 -0.066 0.000 0.000 7.000 0.000
H9 C9 #14 C10 #15 H10 5 37 37 5 0 -0.102 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 17.4660
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.756 21.957 49.299 -27.343 -44.954 13.241
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.670 -0.070 0.040 -0.110 29.001 3.493 0.076
N1 #3 O2 #2 3.816 -0.068 0.050 -0.118 39.171 3.717 0.070
N2 #4 N1 #3 3.799 -0.071 0.097 -0.168 55.213 3.890 0.072
N3 #5 O1 #1 3.438 -0.046 0.186 -0.233 17.828 3.717 0.070
N3 #5 O2 #2 3.620 -0.068 0.098 -0.166 16.941 3.717 0.070
N3 #5 N1 #3 3.218 0.225 0.719 -0.495 26.703 3.890 0.072
N3 #5 N2 #4 2.792 1.927 3.157 -1.230 30.703 3.890 0.072
C1 #6 O2 #2 3.100 0.240 0.713 -0.473 -28.391 3.776 0.066
C1 #6 N2 #4 3.552 -0.020 0.253 -0.273 -34.853 3.938 0.070
C2 #7 O1 #1 3.434 -0.029 0.215 -0.244 -25.670 3.776 0.066
C2 #7 N1 #3 3.174 0.363 0.928 -0.565 -38.930 3.938 0.070
C3 #8 O1 #1 2.975 0.504 1.121 -0.617 1.455 3.776 0.066
C3 #8 O2 #2 3.265 0.055 0.393 -0.338 1.327 3.776 0.066
C3 #8 N1 #3 3.703 -0.057 0.151 -0.208 1.646 3.938 0.070
C3 #8 N2 #4 3.340 0.116 0.523 -0.407 1.822 3.938 0.070
C5 #10 O1 #1 3.738 -0.055 0.110 -0.165 -4.997 3.916 0.061
C5 #10 N1 #3 3.264 0.363 0.918 -0.556 -8.017 4.055 0.068
C5 #10 N2 #4 3.941 -0.066 0.098 -0.164 -6.656 4.055 0.068
C5 #10 C1 #6 2.987 1.478 2.508 -1.030 5.166 4.095 0.067
C5 #10 C2 #7 3.763 -0.039 0.193 -0.232 4.115 4.095 0.067
C6 #11 N1 #3 4.031 -0.068 0.073 -0.141 9.765 4.055 0.068
C6 #11 N2 #4 4.315 -0.060 0.030 -0.090 9.130 4.055 0.068
C6 #11 C1 #6 4.118 -0.067 0.062 -0.129 -7.529 4.095 0.067
C6 #11 C2 #7 4.552 -0.050 0.017 -0.067 -6.819 4.095 0.067
C6 #11 C3 #8 3.724 -0.029 0.220 -0.249 0.307 4.095 0.067
C6 #11 C4 #9 3.639 0.001 0.290 -0.289 -1.712 4.095 0.067
C7 #12 N3 #5 3.701 -0.033 0.213 -0.246 4.362 4.055 0.068
C8 #13 N3 #5 4.238 -0.063 0.038 -0.102 5.088 4.055 0.068
C8 #13 C5 #10 2.824 3.580 5.315 -1.735 -1.300 4.193 0.068
C9 #14 N1 #3 4.266 -0.062 0.035 -0.097 9.232 4.055 0.068
C9 #14 N3 #5 3.775 -0.049 0.167 -0.217 4.278 4.055 0.068
C9 #14 C1 #6 4.261 -0.063 0.040 -0.103 -7.279 4.095 0.067
C9 #14 C3 #8 4.412 -0.057 0.025 -0.082 0.346 4.095 0.067
C9 #14 C4 #9 4.549 -0.050 0.017 -0.067 -1.830 4.095 0.067
C9 #14 C6 #11 2.775 4.234 6.169 -1.935 1.983 4.193 0.068
C10 #15 O1 #1 3.446 0.017 0.296 -0.280 8.121 3.916 0.061
C10 #15 N1 #3 3.423 0.129 0.537 -0.408 11.473 4.055 0.068
C10 #15 C1 #6 3.103 0.908 1.715 -0.807 -9.952 4.095 0.067
C10 #15 C2 #7 4.650 -0.045 0.013 -0.058 -6.677 4.095 0.067
C10 #15 C3 #8 3.025 1.265 2.215 -0.950 0.377 4.095 0.067
C10 #15 C4 #9 3.220 0.528 1.164 -0.636 -1.930 4.095 0.067
C10 #15 C7 #12 2.786 4.076 5.963 -1.887 1.976 4.193 0.068
H11 #16 O1 #1 2.474 -0.019 0.016 -0.035 -20.813 2.443 0.019
H11 #16 C4 #9 3.341 -0.032 0.028 -0.060 4.592 3.299 0.033
H21 #17 C2 #7 3.179 -0.031 0.052 -0.083 23.969 3.299 0.033
H21 #17 C4 #9 2.605 0.243 0.546 -0.303 5.867 3.299 0.033
H21 #17 C5 #10 3.007 0.005 0.146 -0.140 4.020 3.403 0.031
H21 #17 C6 #11 3.450 -0.031 0.026 -0.057 -5.266 3.403 0.031
H21 #17 C10 #15 3.471 -0.031 0.024 -0.055 -5.234 3.403 0.031
H12 #18 N3 #5 2.342 -0.004 0.064 -0.069 -22.503 2.602 0.017
H12 #18 C3 #8 3.235 -0.032 0.042 -0.074 -1.159 3.299 0.033
H12 #18 C4 #9 2.563 0.311 0.647 -0.336 5.959 3.299 0.033
H12 #18 C5 #10 3.348 -0.031 0.039 -0.070 3.616 3.403 0.031
H12 #18 C6 #11 3.500 -0.030 0.022 -0.052 -5.192 3.403 0.031
H22 #19 O2 #2 2.479 -0.019 0.016 -0.035 -20.773 2.443 0.019
H22 #19 C4 #9 3.339 -0.032 0.028 -0.061 4.595 3.299 0.033
H13 #20 O2 #2 3.259 -0.036 0.039 -0.075 -5.721 3.280 0.036
H13 #20 N2 #4 3.367 -0.025 0.061 -0.086 -7.775 3.563 0.030
H13 #20 C1 #6 3.503 -0.026 0.044 -0.070 4.416 3.633 0.027
H13 #20 C2 #7 2.721 0.436 0.793 -0.357 5.663 3.633 0.027
H13 #20 C5 #10 3.331 0.008 0.123 -0.115 0.737 3.793 0.025
H13 #20 C10 #15 3.992 -0.022 0.013 -0.035 -1.232 3.793 0.025
H23 #21 O1 #1 2.769 0.068 0.286 -0.217 -6.713 3.280 0.036
H23 #21 C1 #6 2.777 0.331 0.644 -0.313 5.551 3.633 0.027
H23 #21 C2 #7 3.488 -0.026 0.046 -0.072 4.435 3.633 0.027
H23 #21 C5 #10 2.713 0.683 1.111 -0.428 0.901 3.793 0.025
H23 #21 C6 #11 4.060 -0.021 0.010 -0.031 -1.212 3.793 0.025
H23 #21 C9 #14 4.043 -0.022 0.011 -0.032 -1.217 3.793 0.025
H23 #21 C10 #15 2.711 0.689 1.119 -0.430 -1.804 3.793 0.025
H6 #22 N2 #4 3.858 -0.025 0.011 -0.035 -10.198 3.563 0.030
H6 #22 N3 #5 2.592 0.680 1.146 -0.466 -6.194 3.563 0.030
H6 #22 C4 #9 3.832 -0.025 0.014 -0.039 2.168 3.633 0.027
H6 #22 C8 #13 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H6 #22 C9 #14 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025
H6 #22 C10 #15 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H6 #22 H12 #18 2.922 -0.020 0.012 -0.031 6.201 2.792 0.021
H7 #23 C5 #10 3.425 -0.008 0.088 -0.095 1.075 3.793 0.025
H7 #23 C9 #14 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H7 #23 C10 #15 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H7 #23 H6 #22 2.466 0.062 0.206 -0.144 2.227 2.970 0.022
H8 #24 C5 #10 3.911 -0.024 0.017 -0.040 1.258 3.793 0.025
H8 #24 C6 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #24 C10 #15 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H8 #24 H7 #23 2.483 0.053 0.191 -0.138 2.212 2.970 0.022
H9 #25 C5 #10 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
H9 #25 C6 #11 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025
H9 #25 C7 #12 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H9 #25 H8 #24 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H10 #26 O1 #1 2.770 0.068 0.285 -0.217 -10.067 3.280 0.036
H10 #26 N1 #3 3.437 -0.028 0.047 -0.075 -11.428 3.563 0.030
H10 #26 N3 #5 2.815 0.218 0.492 -0.274 -5.711 3.563 0.030
H10 #26 C1 #6 2.805 0.287 0.580 -0.294 10.992 3.633 0.027
H10 #26 C3 #8 2.792 0.306 0.609 -0.302 -0.543 3.633 0.027
H10 #26 C4 #9 3.124 0.029 0.176 -0.147 2.652 3.633 0.027
H10 #26 C6 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #26 C7 #12 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H10 #26 C8 #13 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025
H10 #26 H23 #21 2.164 0.484 0.818 -0.335 2.250 2.970 0.022
H10 #26 H9 #25 2.438 0.079 0.235 -0.156 2.253 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-AMINOPHTHALIMIDE 981051408
New Structure Name/Conformational Index: COYNAF
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 6 7
EXOCYCLIC MULT BOND 11 10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N2 #1 NR N1 #2 NC=O O1 #3 O=CN O2 #4 O=CN
C1 #5 C=ON C2 #6 CB C3 #7 CB C4 #8 CB
C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 C=ON
H5 #13 HNR H6 #14 HNR H1 #15 HC H2 #16 HC
H3 #17 HC H4 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N2 #1 8 N1 #2 10 O1 #3 7 O2 #4 7
C1 #5 3 C2 #6 37 C3 #7 37 C4 #8 37
C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 3
H5 #13 23 H6 #14 23 H1 #15 5 H2 #16 5
H3 #17 5 H4 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N2 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
H5 #13 0.000 H6 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N2 #1 -0.729 N1 #2 -0.111 O1 #3 -0.570 O2 #4 -0.570
C1 #5 0.544 C2 #6 0.086 C3 #7 -0.150 C4 #8 -0.150
C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.086 C8 #12 0.544
H5 #13 0.360 H6 #14 0.360 H1 #15 0.150 H2 #16 0.150
H3 #17 0.150 H4 #18 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 78.55954
Bond Stretching 1.38523
Angle Bending 16.60571
Out-of-Plane Bending 0.04939
Stretch-Bend 0.19525
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.09544
Total Torsion 0.09544
Nonbonded
vdW Repulsion 30.67660
vdW Attraction -15.63517
Net vdW 15.04144
Electrostatic 45.18707
RMS gradient = 4.02E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N2 #1 N1 #2 8 10 0 1.401 1.378 0.023 0.147 3.909
N2 #1 H5 #13 8 23 0 1.023 1.019 0.004 0.006 6.490
N2 #1 H6 #14 8 23 0 1.023 1.019 0.004 0.006 6.490
N1 #2 C1 #5 10 3 0 1.376 1.369 0.007 0.020 5.829
N1 #2 C8 #12 10 3 0 1.376 1.369 0.007 0.020 5.829
O1 #3 C1 #5 7 3 0 1.217 1.222 -0.005 0.023 12.950
O2 #4 C8 #12 7 3 0 1.217 1.222 -0.005 0.022 12.950
C1 #5 C2 #6 3 37 1 1.465 1.457 0.008 0.018 4.488
C2 #6 C3 #7 37 37 0 1.381 1.374 0.007 0.021 5.573
C2 #6 C7 #11 37 37 0 1.387 1.374 0.013 0.071 5.573
C3 #7 C4 #8 37 37 0 1.399 1.374 0.025 0.231 5.573
C3 #7 H1 #15 37 5 0 1.085 1.084 0.001 0.001 5.306
C4 #8 C5 #9 37 37 0 1.411 1.374 0.037 0.510 5.573
C4 #8 H2 #16 37 5 0 1.089 1.084 0.005 0.009 5.306
C5 #9 C6 #10 37 37 0 1.399 1.374 0.025 0.232 5.573
C5 #9 H3 #17 37 5 0 1.089 1.084 0.005 0.009 5.306
C6 #10 C7 #11 37 37 0 1.381 1.374 0.007 0.021 5.573
C6 #10 H4 #18 37 5 0 1.085 1.084 0.001 0.001 5.306
C7 #11 C8 #12 37 3 1 1.464 1.457 0.007 0.018 4.488
TOTAL BOND STRAIN ENERGY = 1.3852
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 N2 #1 H5 10 8 23 0 107.562 106.788 0.774 0.011 0.846
N1 N2 #1 H6 10 8 23 0 107.561 106.788 0.773 0.011 0.846
H5 N2 #1 H6 23 8 23 0 106.887 105.998 0.889 0.010 0.595
N2 N1 #2 C1 8 10 3 0 123.486 116.075 7.411 1.334 1.168
N2 N1 #2 C8 8 10 3 0 123.480 116.075 7.405 1.331 1.168
C1 N1 #2 C8 3 10 3 0 112.920 120.274 -7.354 0.884 0.709
N1 C1 #5 O1 10 3 7 0 129.830 127.152 2.678 0.140 0.907
N1 C1 #5 C2 10 3 37 1 105.461 112.495 -7.034 1.253 1.101
O1 C1 #5 C2 7 3 37 1 124.667 119.968 4.699 0.344 0.734
C1 C2 #6 C3 3 37 37 1 130.054 114.475 15.579 3.784 0.798
C1 C2 #6 C7 3 37 37 1 108.019 114.475 -6.456 0.762 0.798
C3 C2 #6 C7 37 37 37 0 121.923 119.977 1.946 0.055 0.669
C2 C3 #7 C4 37 37 37 0 117.167 119.977 -2.810 0.118 0.669
C2 C3 #7 H1 37 37 5 0 121.223 120.571 0.652 0.005 0.563
C4 C3 #7 H1 37 37 5 0 121.611 120.571 1.040 0.013 0.563
C3 C4 #8 C5 37 37 37 0 120.915 119.977 0.938 0.013 0.669
C3 C4 #8 H2 37 37 5 0 119.662 120.571 -0.909 0.010 0.563
C5 C4 #8 H2 37 37 5 0 119.423 120.571 -1.148 0.016 0.563
C4 C5 #9 C6 37 37 37 0 120.914 119.977 0.937 0.013 0.669
C4 C5 #9 H3 37 37 5 0 119.422 120.571 -1.149 0.016 0.563
C6 C5 #9 H3 37 37 5 0 119.664 120.571 -0.907 0.010 0.563
C5 C6 #10 C7 37 37 37 0 117.167 119.977 -2.810 0.118 0.669
C5 C6 #10 H4 37 37 5 0 121.611 120.571 1.040 0.013 0.563
C7 C6 #10 H4 37 37 5 0 121.222 120.571 0.651 0.005 0.563
C2 C7 #11 C6 37 37 37 0 121.914 119.977 1.937 0.054 0.669
C2 C7 #11 C8 37 37 3 1 108.027 114.475 -6.448 0.760 0.798
C6 C7 #11 C8 37 37 3 1 130.054 114.475 15.579 3.784 0.798
N1 C8 #12 O2 10 3 7 0 129.834 127.152 2.682 0.140 0.907
N1 C8 #12 C7 10 3 37 1 105.460 112.495 -7.035 1.253 1.101
O2 C8 #12 C7 7 3 37 1 124.665 119.968 4.697 0.343 0.734
TOTAL ANGLE STRAIN ENERGY = 16.6057
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 N2 #1 H5 10 8 23 0 107.562 0.774 0.023 0.014 0.300
H5 N2 #1 N1 23 8 10 0 107.562 0.774 0.004 0.001 0.100
N1 N2 #1 H6 10 8 23 0 107.561 0.773 0.023 0.014 0.300
H6 N2 #1 N1 23 8 10 0 107.561 0.773 0.004 0.001 0.100
H5 N2 #1 H6 23 8 23 0 106.887 0.889 0.004 0.002 0.190
H6 N2 #1 H5 23 8 23 0 106.887 0.889 0.004 0.002 0.190
N2 N1 #2 C1 8 10 3 0 123.486 7.411 0.023 0.131 0.300
C1 N1 #2 N2 3 10 8 0 123.486 7.411 0.007 0.039 0.300
N2 N1 #2 C8 8 10 3 0 123.480 7.405 0.023 0.131 0.300
C8 N1 #2 N2 3 10 8 0 123.480 7.405 0.007 0.039 0.300
C1 N1 #2 C8 3 10 3 0 112.920 -7.354 0.007 0.028 -0.219
C8 N1 #2 C1 3 10 3 0 112.920 -7.354 0.007 0.028 -0.219
N1 C1 #5 O1 10 3 7 0 129.830 2.678 0.007 0.016 0.353
O1 C1 #5 N1 7 3 10 0 129.830 2.678 -0.005 -0.026 0.771
N1 C1 #5 C2 10 3 37 2 105.461 -7.034 0.007 -0.037 0.300
C2 C1 #5 N1 37 3 10 2 105.461 -7.034 0.008 -0.040 0.300
O1 C1 #5 C2 7 3 37 2 124.667 4.699 -0.005 -0.041 0.707
C2 C1 #5 O1 37 3 7 2 124.667 4.699 0.008 0.001 0.007
C1 C2 #6 C3 3 37 37 1 130.054 15.579 0.008 0.053 0.179
C3 C2 #6 C1 37 37 3 1 130.054 15.579 0.007 0.062 0.217
C1 C2 #6 C7 3 37 37 1 108.019 -6.456 0.008 -0.022 0.179
C7 C2 #6 C1 37 37 3 1 108.019 -6.456 0.013 -0.047 0.217
C3 C2 #6 C7 37 37 37 0 121.923 1.946 0.007 -0.015 -0.411
C7 C2 #6 C3 37 37 37 0 121.923 1.946 0.013 -0.027 -0.411
C2 C3 #7 C4 37 37 37 0 117.167 -2.810 0.007 0.021 -0.411
C4 C3 #7 C2 37 37 37 0 117.167 -2.810 0.025 0.071 -0.411
C2 C3 #7 H1 37 37 5 0 121.223 0.652 0.007 0.003 0.250
H1 C3 #7 C2 5 37 37 0 121.223 0.652 0.001 0.001 0.279
C4 C3 #7 H1 37 37 5 0 121.611 1.040 0.025 0.016 0.250
H1 C3 #7 C4 5 37 37 0 121.611 1.040 0.001 0.001 0.279
C3 C4 #8 C5 37 37 37 0 120.915 0.938 0.025 -0.024 -0.411
C5 C4 #8 C3 37 37 37 0 120.915 0.938 0.037 -0.036 -0.411
C3 C4 #8 H2 37 37 5 0 119.662 -0.909 0.025 -0.014 0.250
H2 C4 #8 C3 5 37 37 0 119.662 -0.909 0.005 -0.003 0.279
C5 C4 #8 H2 37 37 5 0 119.423 -1.148 0.037 -0.027 0.250
H2 C4 #8 C5 5 37 37 0 119.423 -1.148 0.005 -0.004 0.279
C4 C5 #9 C6 37 37 37 0 120.914 0.937 0.037 -0.036 -0.411
C6 C5 #9 C4 37 37 37 0 120.914 0.937 0.025 -0.024 -0.411
C4 C5 #9 H3 37 37 5 0 119.422 -1.149 0.037 -0.027 0.250
H3 C5 #9 C4 5 37 37 0 119.422 -1.149 0.005 -0.004 0.279
C6 C5 #9 H3 37 37 5 0 119.664 -0.907 0.025 -0.014 0.250
H3 C5 #9 C6 5 37 37 0 119.664 -0.907 0.005 -0.003 0.279
C5 C6 #10 C7 37 37 37 0 117.167 -2.810 0.025 0.072 -0.411
C7 C6 #10 C5 37 37 37 0 117.167 -2.810 0.007 0.021 -0.411
C5 C6 #10 H4 37 37 5 0 121.611 1.040 0.025 0.016 0.250
H4 C6 #10 C5 5 37 37 0 121.611 1.040 0.001 0.001 0.279
C7 C6 #10 H4 37 37 5 0 121.222 0.651 0.007 0.003 0.250
H4 C6 #10 C7 5 37 37 0 121.222 0.651 0.001 0.001 0.279
C2 C7 #11 C6 37 37 37 0 121.914 1.937 0.013 -0.027 -0.411
C6 C7 #11 C2 37 37 37 0 121.914 1.937 0.007 -0.015 -0.411
C2 C7 #11 C8 37 37 3 1 108.027 -6.448 0.013 -0.047 0.217
C8 C7 #11 C2 3 37 37 1 108.027 -6.448 0.007 -0.022 0.179
C6 C7 #11 C8 37 37 3 1 130.054 15.579 0.007 0.062 0.217
C8 C7 #11 C6 3 37 37 1 130.054 15.579 0.007 0.052 0.179
N1 C8 #12 O2 10 3 7 0 129.834 2.682 0.007 0.017 0.353
O2 C8 #12 N1 7 3 10 0 129.834 2.682 -0.005 -0.025 0.771
N1 C8 #12 C7 10 3 37 2 105.460 -7.035 0.007 -0.037 0.300
C7 C8 #12 N1 37 3 10 2 105.460 -7.035 0.007 -0.039 0.300
O2 C8 #12 C7 7 3 37 2 124.665 4.697 -0.005 -0.040 0.707
C7 C8 #12 O2 37 3 7 2 124.665 4.697 0.007 0.001 0.007
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1952
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 N2 H5 H6 #14 10 8 23 23 59.922 0.000 0.000
N1 N2 H6 H5 #13 10 8 23 23 -59.922 0.000 0.000
H5 N2 H6 N1 #2 23 8 23 10 59.564 0.000 0.000
N2 N1 C1 C8 #12 8 10 3 3 3.461 -0.005 -0.020
N2 N1 C8 C1 #5 8 10 3 3 -3.461 -0.005 -0.020
C1 N1 C8 N2 #1 3 10 3 8 3.134 -0.004 -0.020
N1 C1 O1 C2 #6 10 3 7 37 2.213 0.012 0.116
N1 C1 C2 O1 #3 10 3 37 7 -1.763 0.008 0.116
O1 C1 C2 N1 #2 7 3 37 10 2.067 0.011 0.116
C1 C2 C3 C7 #11 3 37 37 37 0.705 0.000 0.027
C1 C2 C7 C3 #7 3 37 37 37 -0.567 0.000 0.027
C3 C2 C7 C1 #5 37 37 37 3 0.636 0.000 0.027
C2 C3 C4 H1 #15 37 37 37 5 0.000 0.000 0.015
C2 C3 H1 C4 #8 37 37 5 37 0.000 0.000 0.015
C4 C3 H1 C2 #6 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H2 #16 37 37 37 5 -0.073 0.000 0.015
C3 C4 H2 C5 #9 37 37 5 37 0.072 0.000 0.015
C5 C4 H2 C3 #7 37 37 5 37 -0.072 0.000 0.015
C4 C5 C6 H3 #17 37 37 37 5 -0.063 0.000 0.015
C4 C5 H3 C6 #10 37 37 5 37 0.062 0.000 0.015
C6 C5 H3 C4 #8 37 37 5 37 -0.063 0.000 0.015
C5 C6 C7 H4 #18 37 37 37 5 0.000 0.000 0.015
C5 C6 H4 C7 #11 37 37 5 37 0.000 0.000 0.015
C7 C6 H4 C5 #9 37 37 5 37 0.000 0.000 0.015
C2 C7 C6 C8 #12 37 37 37 3 0.633 0.000 0.027
C2 C7 C8 C6 #10 37 37 3 37 -0.565 0.000 0.027
C6 C7 C8 C2 #6 37 37 3 37 0.702 0.000 0.027
N1 C8 O2 C7 #11 10 3 7 37 -2.224 0.013 0.116
N1 C8 C7 O2 #4 10 3 37 7 1.772 0.008 0.116
O2 C8 C7 N1 #2 7 3 37 10 -2.076 0.011 0.116
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0494
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N2 N1 #2 C1 #5 O1 8 10 3 7 0 -1.932 0.007 0.000 6.000 0.000
N2 N1 #2 C1 #5 C2 8 10 3 37 2 -179.636 0.000 0.000 6.000 0.000
N2 N1 #2 C8 #12 O2 8 10 3 7 0 1.942 0.007 0.000 6.000 0.000
N2 N1 #2 C8 #12 C7 8 10 3 37 2 179.634 0.000 0.000 6.000 0.000
N1 C1 #5 C2 #6 C3 10 3 37 37 1 -178.768 0.001 0.000 2.500 0.000
N1 C1 #5 C2 #6 C7 10 3 37 37 1 1.973 0.003 0.000 2.500 0.000
N1 C8 #12 C7 #11 C2 10 3 37 37 1 -1.968 0.003 0.000 2.500 0.000
N1 C8 #12 C7 #11 C6 10 3 37 37 1 178.770 0.001 0.000 2.500 0.000
O1 C1 #5 N1 #2 C8 7 3 10 3 0 174.310 -0.007 0.776 -0.585 -0.145
O1 C1 #5 C2 #6 C3 7 3 37 37 1 3.376 0.008 0.000 2.256 0.000
O1 C1 #5 C2 #6 C7 7 3 37 37 1 -175.882 0.012 0.000 2.256 0.000
O2 C8 #12 N1 #2 C1 7 3 10 3 0 -174.301 -0.007 0.776 -0.585 -0.145
O2 C8 #12 C7 #11 C2 7 3 37 37 1 175.878 0.012 0.000 2.256 0.000
O2 C8 #12 C7 #11 C6 7 3 37 37 1 -3.384 0.008 0.000 2.256 0.000
C1 N1 #2 N2 #1 H5 3 10 8 23 0 145.330 0.000 0.000 0.000 0.000
C1 N1 #2 N2 #1 H6 3 10 8 23 0 30.512 0.000 0.000 0.000 0.000
C1 N1 #2 C8 #12 C7 3 10 3 37 2 3.392 0.021 0.000 6.000 0.000
C1 C2 #6 C3 #7 C4 3 37 37 37 0 -179.353 0.001 0.000 7.000 0.000
C1 C2 #6 C3 #7 H1 3 37 37 5 0 0.621 0.001 0.000 7.000 0.000
C1 C2 #6 C7 #11 C6 3 37 37 37 0 179.331 0.001 0.000 7.000 0.000
C1 C2 #6 C7 #11 C8 3 37 37 3 0 -0.003 0.000 0.000 7.000 0.000
C2 C1 #5 N1 #2 C8 37 3 10 3 2 -3.394 0.021 0.000 6.000 0.000
C2 C3 #7 C4 #8 C5 37 37 37 37 0 0.184 0.000 0.000 7.000 0.000
C2 C3 #7 C4 #8 H2 37 37 37 5 0 -179.900 0.000 0.000 7.000 0.000
C2 C7 #11 C6 #10 C5 37 37 37 37 0 0.183 0.000 0.000 7.000 0.000
C2 C7 #11 C6 #10 H4 37 37 37 5 0 -179.790 0.000 0.000 7.000 0.000
C3 C2 #6 C7 #11 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C3 C2 #6 C7 #11 C8 37 37 37 3 0 -179.335 0.001 0.000 7.000 0.000
C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C3 C4 #8 C5 #9 H3 37 37 37 5 0 179.924 0.000 0.000 7.000 0.000
C4 C3 #7 C2 #6 C7 37 37 37 37 0 -0.184 0.000 0.000 7.000 0.000
C4 C5 #9 C6 #10 C7 37 37 37 37 0 -0.179 0.000 0.000 7.000 0.000
C4 C5 #9 C6 #10 H4 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000
C5 C4 #8 C3 #7 H1 37 37 37 5 0 -179.790 0.000 0.000 7.000 0.000
C5 C6 #10 C7 #11 C8 37 37 37 3 0 179.356 0.001 0.000 7.000 0.000
C6 C5 #9 C4 #8 H2 37 37 37 5 0 -179.920 0.000 0.000 7.000 0.000
C7 C2 #6 C3 #7 H1 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000
C7 C6 #10 C5 #9 H3 37 37 37 5 0 179.894 0.000 0.000 7.000 0.000
C8 N1 #2 N2 #1 H5 3 10 8 23 0 -30.520 0.000 0.000 0.000 0.000
C8 N1 #2 N2 #1 H6 3 10 8 23 0 -145.337 0.000 0.000 0.000 0.000
C8 C7 #11 C6 #10 H4 3 37 37 5 0 -0.617 0.001 0.000 7.000 0.000
H1 C3 #7 C4 #8 H2 5 37 37 5 0 0.126 0.000 0.000 7.000 0.000
H2 C4 #8 C5 #9 H3 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000
H3 C5 #9 C6 #10 H4 5 37 37 5 0 -0.133 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0954
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
60.229 15.041 30.677 -15.635 45.187 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 N2 #1 2.938 0.698 1.415 -0.717 34.632 3.805 0.067
O2 #4 N2 #1 2.938 0.698 1.415 -0.717 34.632 3.805 0.067
C1 #5 O2 #4 3.476 -0.040 0.186 -0.225 -21.896 3.776 0.066
C2 #6 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069
C2 #6 O2 #4 3.474 0.004 0.270 -0.266 -3.473 3.916 0.061
C3 #7 N1 #2 3.617 -0.004 0.282 -0.286 1.131 4.055 0.068
C3 #7 O1 #3 3.047 0.566 1.186 -0.620 6.876 3.916 0.061
C4 #8 N1 #2 4.579 -0.047 0.014 -0.061 1.194 4.055 0.068
C4 #8 O1 #3 4.417 -0.043 0.013 -0.055 6.357 3.916 0.061
C4 #8 C1 #5 3.791 -0.045 0.177 -0.222 -5.289 4.095 0.067
C5 #9 N1 #2 4.579 -0.047 0.014 -0.061 1.194 4.055 0.068
C5 #9 O2 #4 4.417 -0.043 0.013 -0.055 6.357 3.916 0.061
C5 #9 C1 #5 4.196 -0.065 0.049 -0.114 -6.379 4.095 0.067
C5 #9 C2 #6 2.754 4.553 6.585 -2.031 -1.148 4.193 0.068
C6 #10 N1 #2 3.617 -0.004 0.282 -0.286 1.131 4.055 0.068
C6 #10 O2 #4 3.047 0.566 1.186 -0.620 6.876 3.916 0.061
C6 #10 C1 #5 3.632 0.004 0.297 -0.293 -5.518 4.095 0.067
C6 #10 C3 #7 2.848 3.285 4.928 -1.643 1.934 4.193 0.068
C7 #11 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069
C7 #11 O1 #3 3.473 0.004 0.270 -0.266 -3.473 3.916 0.061
C7 #11 C4 #8 2.754 4.552 6.583 -2.031 -1.148 4.193 0.068
C8 #12 O1 #3 3.476 -0.040 0.186 -0.225 -21.896 3.776 0.066
C8 #12 C3 #7 3.632 0.004 0.297 -0.293 -5.518 4.095 0.067
C8 #12 C4 #8 4.196 -0.065 0.049 -0.114 -6.379 4.095 0.067
C8 #12 C5 #9 3.791 -0.045 0.177 -0.222 -5.289 4.095 0.067
H5 #13 C1 #5 3.194 -0.032 0.049 -0.081 15.028 3.299 0.033
H5 #13 C8 #12 2.537 0.362 0.721 -0.359 18.848 3.299 0.033
H6 #14 C1 #5 2.537 0.362 0.721 -0.359 18.847 3.299 0.033
H6 #14 C8 #12 3.194 -0.032 0.049 -0.081 15.028 3.299 0.033
H1 #15 O1 #3 2.909 0.003 0.161 -0.158 -9.597 3.280 0.036
H1 #15 C1 #5 2.893 0.177 0.418 -0.241 6.903 3.633 0.027
H1 #15 C5 #9 3.436 -0.009 0.084 -0.094 -1.607 3.793 0.025
H1 #15 C6 #10 3.933 -0.023 0.015 -0.039 -1.876 3.793 0.025
H1 #15 C7 #11 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025
H2 #16 C2 #6 3.365 0.001 0.108 -0.107 0.943 3.793 0.025
H2 #16 C6 #10 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025
H2 #16 C7 #11 3.843 -0.024 0.021 -0.045 1.103 3.793 0.025
H2 #16 H1 #15 2.507 0.041 0.171 -0.130 2.192 2.970 0.022
H3 #17 C2 #6 3.843 -0.024 0.021 -0.045 1.103 3.793 0.025
H3 #17 C3 #7 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025
H3 #17 C7 #11 3.366 0.001 0.108 -0.107 0.943 3.793 0.025
H3 #17 H2 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H4 #18 O2 #4 2.908 0.003 0.161 -0.158 -9.597 3.280 0.036
H4 #18 C2 #6 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025
H4 #18 C3 #7 3.933 -0.023 0.015 -0.039 -1.876 3.793 0.025
H4 #18 C4 #8 3.436 -0.009 0.084 -0.094 -1.607 3.793 0.025
H4 #18 C8 #12 2.893 0.177 0.418 -0.241 6.903 3.633 0.027
H4 #18 H3 #17 2.507 0.041 0.171 -0.130 2.192 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-N-METHYL-BENZENESULFONAMI 981051408
New Structure Name/Conformational Index: COYVIV
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S11 #1 STHI C21 #2 C5A N31 #3 N5B N41 #4 N5B
C51 #5 C5A C61 #6 CB C71 #7 CB C81 #8 CB
C91 #9 CB C101 #10 CB C111 #11 CB N121 #12 NC=N
S131 #13 SO2N O141 #14 O2S O151 #15 O2S N161 #16 NSO2
C171 #17 CR H1 #18 HNCN H2 #19 HNCN H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNSO
H8 #25 HC H9 #26 HC H10 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S11 #1 44 C21 #2 63 N31 #3 66 N41 #4 66
C51 #5 63 C61 #6 37 C71 #7 37 C81 #8 37
C91 #9 37 C101 #10 37 C111 #11 37 N121 #12 40
S131 #13 18 O141 #14 32 O151 #15 32 N161 #16 43
C171 #17 1 H1 #18 28 H2 #19 28 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28
H8 #25 5 H9 #26 5 H10 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S11 #1 0.000 C21 #2 0.000 N31 #3 0.000 N41 #4 0.000
C51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C81 #8 0.000
C91 #9 0.000 C101 #10 0.000 C111 #11 0.000 N121 #12 0.000
S131 #13 0.000 O141 #14 0.000 O151 #15 0.000 N161 #16 0.000
C171 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S11 #1 -0.080 C21 #2 0.462 N31 #3 -0.338 N41 #4 -0.338
C51 #5 0.325 C61 #6 0.053 C71 #7 -0.150 C81 #8 -0.150
C91 #9 -0.150 C101 #10 -0.150 C111 #11 -0.009 N121 #12 -0.884
S131 #13 1.447 O141 #14 -0.650 O151 #15 -0.650 N161 #16 -0.914
C171 #17 0.356 H1 #18 0.400 H2 #19 0.400 H3 #20 0.150
H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.420
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -76.17419
Bond Stretching 2.27687
Angle Bending 7.25254
Out-of-Plane Bending -0.67005
Stretch-Bend 0.23206
Bond Torsion
Rotatable Bonds -0.22696
Ring Bonds 0.18435
Total Torsion -0.04261
Nonbonded
vdW Repulsion 49.10804
vdW Attraction -29.75030
Net vdW 19.35775
Electrostatic -104.58074
RMS gradient = 3.83E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S11 #1 C21 #2 44 63 0 1.719 1.717 0.002 0.001 3.589
S11 #1 C51 #5 44 63 0 1.716 1.717 -0.001 0.000 3.589
C21 #2 N31 #3 63 66 0 1.315 1.313 0.002 0.002 8.326
C21 #2 N121 #12 63 40 0 1.348 1.348 0.000 0.000 6.733
N31 #3 N41 #4 66 66 0 1.378 1.368 0.010 0.027 3.874
N41 #4 C51 #5 66 63 0 1.318 1.313 0.005 0.012 8.326
C51 #5 C61 #6 63 37 1 1.461 1.436 0.025 0.215 5.178
C61 #6 C71 #7 37 37 0 1.407 1.374 0.033 0.404 5.573
C61 #6 C111 #11 37 37 0 1.406 1.374 0.032 0.392 5.573
C71 #7 C81 #8 37 37 0 1.397 1.374 0.023 0.207 5.573
C71 #7 H3 #20 37 5 0 1.089 1.084 0.005 0.011 5.306
C81 #8 C91 #9 37 37 0 1.392 1.374 0.018 0.126 5.573
C81 #8 H4 #21 37 5 0 1.088 1.084 0.004 0.006 5.306
C91 #9 C101 #10 37 37 0 1.394 1.374 0.020 0.154 5.573
C91 #9 H5 #22 37 5 0 1.088 1.084 0.004 0.006 5.306
C101 #10 C111 #11 37 37 0 1.404 1.374 0.030 0.333 5.573
C101 #10 H6 #23 37 5 0 1.089 1.084 0.005 0.009 5.306
C111 #11 S131 #13 37 18 0 1.783 1.770 0.013 0.041 3.281
N121 #12 H1 #18 40 28 0 1.014 1.018 -0.004 0.008 6.576
N121 #12 H2 #19 40 28 0 1.015 1.018 -0.003 0.004 6.576
S131 #13 O141 #14 18 32 0 1.446 1.450 -0.004 0.014 10.748
S131 #13 O151 #15 18 32 0 1.448 1.450 -0.002 0.004 10.748
S131 #13 N161 #16 18 43 0 1.679 1.710 -0.031 0.245 3.301
N161 #16 C171 #17 43 1 0 1.458 1.472 -0.014 0.055 3.971
N161 #16 H7 #24 43 28 0 1.028 1.028 0.000 0.000 6.265
C171 #17 H8 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C171 #17 H9 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C171 #17 H10 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.2769
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C21 S11 #1 C51 63 44 63 0 87.497 88.495 -0.998 0.043 1.962
S11 C21 #2 N31 44 63 66 0 113.864 114.516 -0.652 0.008 0.854
S11 C21 #2 N121 44 63 40 0 121.555 125.881 -4.326 0.398 0.943
N31 C21 #2 N121 66 63 40 0 124.579 130.926 -6.347 0.867 0.940
C21 N31 #3 N41 63 66 66 0 112.502 106.735 5.767 0.984 1.406
N31 N41 #4 C51 66 66 63 0 112.016 106.735 5.281 0.828 1.406
S11 C51 #5 N41 44 63 66 0 114.103 114.516 -0.413 0.003 0.854
S11 C51 #5 C61 44 63 37 1 121.348 121.637 -0.289 0.002 0.915
N41 C51 #5 C61 66 63 37 1 124.535 128.130 -3.595 0.253 0.871
C51 C61 #6 C71 63 37 37 1 119.128 120.190 -1.062 0.022 0.894
C51 C61 #6 C111 63 37 37 1 122.549 120.190 2.359 0.107 0.894
C71 C61 #6 C111 37 37 37 0 118.263 119.977 -1.714 0.044 0.669
C61 C71 #7 C81 37 37 37 0 120.957 119.977 0.980 0.014 0.669
C61 C71 #7 H3 37 37 5 0 120.429 120.571 -0.142 0.000 0.563
C81 C71 #7 H3 37 37 5 0 118.610 120.571 -1.961 0.048 0.563
C71 C81 #8 C91 37 37 37 0 120.110 119.977 0.133 0.000 0.669
C71 C81 #8 H4 37 37 5 0 119.944 120.571 -0.627 0.005 0.563
C91 C81 #8 H4 37 37 5 0 119.946 120.571 -0.625 0.005 0.563
C81 C91 #9 C101 37 37 37 0 119.938 119.977 -0.039 0.000 0.669
C81 C91 #9 H5 37 37 5 0 120.071 120.571 -0.500 0.003 0.563
C101 C91 #9 H5 37 37 5 0 119.990 120.571 -0.581 0.004 0.563
C91 C101 #10 C111 37 37 37 0 120.055 119.977 0.078 0.000 0.669
C91 C101 #10 H6 37 37 5 0 119.089 120.571 -1.482 0.027 0.563
C111 C101 #10 H6 37 37 5 0 120.853 120.571 0.282 0.001 0.563
C61 C111 #11 C101 37 37 37 0 120.673 119.977 0.696 0.007 0.669
C61 C111 #11 S131 37 37 18 0 121.088 113.991 7.097 1.080 1.029
C101 C111 #11 S131 37 37 18 0 118.160 113.991 4.169 0.381 1.029
C21 N121 #12 H1 63 40 28 0 116.601 116.188 0.413 0.002 0.670
C21 N121 #12 H2 63 40 28 0 114.718 116.188 -1.470 0.032 0.670
H1 N121 #12 H2 28 40 28 0 112.793 109.160 3.633 0.158 0.560
C111 S131 #13 O141 37 18 32 0 107.376 105.280 2.096 0.142 1.497
C111 S131 #13 O151 37 18 32 0 107.712 105.280 2.432 0.191 1.497
C111 S131 #13 N161 37 18 43 0 103.759 99.200 4.559 0.625 1.416
O141 S131 #13 O151 32 18 32 0 120.986 120.924 0.062 0.000 1.569
O141 S131 #13 N161 32 18 43 0 108.192 108.548 -0.356 0.004 1.569
O151 S131 #13 N161 32 18 43 0 107.522 108.548 -1.026 0.036 1.569
S131 N161 #16 C171 18 43 1 0 118.908 115.011 3.897 0.361 1.116
S131 N161 #16 H7 18 43 28 0 112.212 116.881 -4.669 0.310 0.628
C171 N161 #16 H7 1 43 28 0 116.210 113.739 2.471 0.085 0.646
N161 C171 #17 H8 43 1 5 0 111.655 109.083 2.572 0.099 0.692
N161 C171 #17 H9 43 1 5 0 110.596 109.083 1.513 0.034 0.692
N161 C171 #17 H10 43 1 5 0 108.772 109.083 -0.311 0.001 0.692
H8 C171 #17 H9 5 1 5 0 109.964 108.836 1.128 0.014 0.516
H8 C171 #17 H10 5 1 5 0 107.810 108.836 -1.026 0.012 0.516
H9 C171 #17 H10 5 1 5 0 107.922 108.836 -0.914 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 7.2525
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C21 S11 #1 C51 63 44 63 0 87.497 -0.998 0.002 -0.002 0.591
C51 S11 #1 C21 63 44 63 0 87.497 -0.998 -0.001 0.001 0.591
S11 C21 #2 N31 44 63 66 0 113.864 -0.652 0.002 -0.001 0.542
N31 C21 #2 S11 66 63 44 0 113.864 -0.652 0.002 -0.001 0.365
S11 C21 #2 N121 44 63 40 0 121.555 -4.326 0.002 -0.009 0.500
N121 C21 #2 S11 40 63 44 0 121.555 -4.326 0.000 0.001 0.300
N31 C21 #2 N121 66 63 40 0 124.579 -6.347 0.002 -0.009 0.300
N121 C21 #2 N31 40 63 66 0 124.579 -6.347 0.000 0.002 0.300
C21 N31 #3 N41 63 66 66 0 112.502 5.767 0.002 0.006 0.234
N41 N31 #3 C21 66 66 63 0 112.502 5.767 0.010 0.011 0.077
N31 N41 #4 C51 66 66 63 0 112.016 5.281 0.010 0.010 0.077
C51 N41 #4 N31 63 66 66 0 112.016 5.281 0.005 0.014 0.234
S11 C51 #5 N41 44 63 66 0 114.103 -0.413 -0.001 0.000 0.542
N41 C51 #5 S11 66 63 44 0 114.103 -0.413 0.005 -0.002 0.365
S11 C51 #5 C61 44 63 37 1 121.348 -0.289 -0.001 0.000 0.500
C61 C51 #5 S11 37 63 44 1 121.348 -0.289 0.025 -0.005 0.300
N41 C51 #5 C61 66 63 37 1 124.535 -3.595 0.005 -0.012 0.300
C61 C51 #5 N41 37 63 66 1 124.535 -3.595 0.025 -0.067 0.300
C51 C61 #6 C71 63 37 37 2 119.128 -1.062 0.025 -0.020 0.300
C71 C61 #6 C51 37 37 63 2 119.128 -1.062 0.033 -0.026 0.300
C51 C61 #6 C111 63 37 37 2 122.549 2.359 0.025 0.044 0.300
C111 C61 #6 C51 37 37 63 2 122.549 2.359 0.032 0.057 0.300
C71 C61 #6 C111 37 37 37 0 118.263 -1.714 0.033 0.058 -0.411
C111 C61 #6 C71 37 37 37 0 118.263 -1.714 0.032 0.057 -0.411
C61 C71 #7 C81 37 37 37 0 120.957 0.980 0.033 -0.033 -0.411
C81 C71 #7 C61 37 37 37 0 120.957 0.980 0.023 -0.024 -0.411
C61 C71 #7 H3 37 37 5 0 120.429 -0.142 0.033 -0.003 0.250
H3 C71 #7 C61 5 37 37 0 120.429 -0.142 0.005 -0.001 0.279
C81 C71 #7 H3 37 37 5 0 118.610 -1.961 0.023 -0.029 0.250
H3 C71 #7 C81 5 37 37 0 118.610 -1.961 0.005 -0.007 0.279
C71 C81 #8 C91 37 37 37 0 120.110 0.133 0.023 -0.003 -0.411
C91 C81 #8 C71 37 37 37 0 120.110 0.133 0.018 -0.002 -0.411
C71 C81 #8 H4 37 37 5 0 119.944 -0.627 0.023 -0.009 0.250
H4 C81 #8 C71 5 37 37 0 119.944 -0.627 0.004 -0.002 0.279
C91 C81 #8 H4 37 37 5 0 119.946 -0.625 0.018 -0.007 0.250
H4 C81 #8 C91 5 37 37 0 119.946 -0.625 0.004 -0.002 0.279
C81 C91 #9 C101 37 37 37 0 119.938 -0.039 0.018 0.001 -0.411
C101 C91 #9 C81 37 37 37 0 119.938 -0.039 0.020 0.001 -0.411
C81 C91 #9 H5 37 37 5 0 120.071 -0.500 0.018 -0.006 0.250
H5 C91 #9 C81 5 37 37 0 120.071 -0.500 0.004 -0.001 0.279
C101 C91 #9 H5 37 37 5 0 119.990 -0.581 0.020 -0.007 0.250
H5 C91 #9 C101 5 37 37 0 119.990 -0.581 0.004 -0.002 0.279
C91 C101 #10 C111 37 37 37 0 120.055 0.078 0.020 -0.002 -0.411
C111 C101 #10 C91 37 37 37 0 120.055 0.078 0.030 -0.002 -0.411
C91 C101 #10 H6 37 37 5 0 119.089 -1.482 0.020 -0.019 0.250
H6 C101 #10 C91 5 37 37 0 119.089 -1.482 0.005 -0.005 0.279
C111 C101 #10 H6 37 37 5 0 120.853 0.282 0.030 0.005 0.250
H6 C101 #10 C111 5 37 37 0 120.853 0.282 0.005 0.001 0.279
C61 C111 #11 C101 37 37 37 0 120.673 0.696 0.032 -0.023 -0.411
C101 C111 #11 C61 37 37 37 0 120.673 0.696 0.030 -0.021 -0.411
C61 C111 #11 S131 37 37 18 0 121.088 7.097 0.032 0.173 0.300
S131 C111 #11 C61 18 37 37 0 121.088 7.097 0.013 0.118 0.500
C101 C111 #11 S131 37 37 18 0 118.160 4.169 0.030 0.093 0.300
S131 C111 #11 C101 18 37 37 0 118.160 4.169 0.013 0.070 0.500
C21 N121 #12 H1 63 40 28 0 116.601 0.413 0.000 0.000 0.300
H1 N121 #12 C21 28 40 63 0 116.601 0.413 -0.004 0.000 0.100
C21 N121 #12 H2 63 40 28 0 114.718 -1.470 0.000 0.000 0.300
H2 N121 #12 C21 28 40 63 0 114.718 -1.470 -0.003 0.001 0.100
H1 N121 #12 H2 28 40 28 0 112.793 3.633 -0.004 -0.004 0.094
H2 N121 #12 H1 28 40 28 0 112.793 3.633 -0.003 -0.002 0.094
C111 S131 #13 O141 37 18 32 0 107.376 2.096 0.013 0.021 0.300
O141 S131 #13 C111 32 18 37 0 107.376 2.096 -0.004 -0.007 0.300
C111 S131 #13 O151 37 18 32 0 107.712 2.432 0.013 0.024 0.300
O151 S131 #13 C111 32 18 37 0 107.712 2.432 -0.002 -0.004 0.300
C111 S131 #13 N161 37 18 43 0 103.759 4.559 0.013 0.046 0.300
N161 S131 #13 C111 43 18 37 0 103.759 4.559 -0.031 -0.107 0.300
O141 S131 #13 O151 32 18 32 0 120.986 0.062 -0.004 0.000 0.404
O151 S131 #13 O141 32 18 32 0 120.986 0.062 -0.002 0.000 0.404
O141 S131 #13 N161 32 18 43 0 108.192 -0.356 -0.004 0.001 0.384
N161 S131 #13 O141 43 18 32 0 108.192 -0.356 -0.031 0.008 0.281
O151 S131 #13 N161 32 18 43 0 107.522 -1.026 -0.002 0.002 0.384
N161 S131 #13 O151 43 18 32 0 107.522 -1.026 -0.031 0.023 0.281
S131 N161 #16 C171 18 43 1 0 118.908 3.897 -0.031 -0.152 0.500
C171 N161 #16 S131 1 43 18 0 118.908 3.897 -0.014 -0.040 0.300
S131 N161 #16 H7 18 43 28 0 112.212 -4.669 -0.031 0.128 0.350
H7 N161 #16 S131 28 43 18 0 112.212 -4.669 0.000 0.000 0.050
C171 N161 #16 H7 1 43 28 0 116.210 2.471 -0.014 -0.025 0.300
H7 N161 #16 C171 28 43 1 0 116.210 2.471 0.000 0.000 0.100
N161 C171 #17 H8 43 1 5 0 111.655 2.572 -0.014 -0.026 0.300
H8 C171 #17 N161 5 1 43 0 111.655 2.572 0.000 0.000 0.100
N161 C171 #17 H9 43 1 5 0 110.596 1.513 -0.014 -0.016 0.300
H9 C171 #17 N161 5 1 43 0 110.596 1.513 0.000 0.000 0.100
N161 C171 #17 H10 43 1 5 0 108.772 -0.311 -0.014 0.003 0.300
H10 C171 #17 N161 5 1 43 0 108.772 -0.311 0.001 0.000 0.100
H8 C171 #17 H9 5 1 5 0 109.964 1.128 0.000 0.000 0.115
H9 C171 #17 H8 5 1 5 0 109.964 1.128 0.000 0.000 0.115
H8 C171 #17 H10 5 1 5 0 107.810 -1.026 0.000 0.000 0.115
H10 C171 #17 H8 5 1 5 0 107.810 -1.026 0.001 0.000 0.115
H9 C171 #17 H10 5 1 5 0 107.922 -0.914 0.000 0.000 0.115
H10 C171 #17 H9 5 1 5 0 107.922 -0.914 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2321
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S11 C21 N31 N121 #12 44 63 66 40 -0.420 0.000 0.050
S11 C21 N121 N31 #3 44 63 40 66 0.450 0.000 0.050
N31 C21 N121 S11 #1 66 63 40 44 -0.466 0.000 0.050
S11 C51 N41 C61 #6 44 63 66 37 1.122 0.001 0.050
S11 C51 C61 N41 #4 44 63 37 66 -1.199 0.002 0.050
N41 C51 C61 S11 #1 66 63 37 44 1.243 0.002 0.050
C51 C61 C71 C111 #11 63 37 37 37 2.423 0.005 0.035
C51 C61 C111 C71 #7 63 37 37 37 -2.511 0.005 0.035
C71 C61 C111 C51 #5 37 37 37 63 2.403 0.004 0.035
C61 C71 C81 H3 #20 37 37 37 5 -0.681 0.000 0.015
C61 C71 H3 C81 #8 37 37 5 37 0.677 0.000 0.015
C81 C71 H3 C61 #6 37 37 5 37 -0.665 0.000 0.015
C71 C81 C91 H4 #21 37 37 37 5 -0.137 0.000 0.015
C71 C81 H4 C91 #9 37 37 5 37 0.137 0.000 0.015
C91 C81 H4 C71 #7 37 37 5 37 -0.137 0.000 0.015
C81 C91 C101 H5 #22 37 37 37 5 0.287 0.000 0.015
C81 C91 H5 C101 #10 37 37 5 37 -0.287 0.000 0.015
C101 C91 H5 C81 #8 37 37 5 37 0.287 0.000 0.015
C91 C101 C111 H6 #23 37 37 37 5 0.499 0.000 0.015
C91 C101 H6 C111 #11 37 37 5 37 -0.494 0.000 0.015
C111 C101 H6 C91 #9 37 37 5 37 0.503 0.000 0.015
C61 C111 C101 S131 #13 37 37 37 18 -2.825 0.006 0.035
C61 C111 S131 C101 #10 37 37 18 37 2.838 0.006 0.035
C101 C111 S131 C61 #6 37 37 18 37 -2.756 0.006 0.035
C21 N121 H1 H2 #19 63 40 28 28 39.939 -0.245 -0.007
C21 N121 H2 H1 #18 63 40 28 28 -39.192 -0.236 -0.007
H1 N121 H2 C21 #2 28 40 28 63 38.509 -0.228 -0.007
S131 N161 C171 H7 #24 18 43 1 28 36.170 0.000 0.000
S131 N161 H7 C171 #17 18 43 28 1 -33.921 0.000 0.000
C171 N161 H7 S131 #13 1 43 28 18 35.159 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6701
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S11 C21 #2 N31 #3 N41 44 63 66 66 0 0.490 0.001 0.000 7.000 0.000
S11 C21 #2 N121 #12 H1 44 63 40 28 0 -25.642 0.674 0.000 3.600 0.000
S11 C21 #2 N121 #12 H2 44 63 40 28 0 -160.673 0.394 0.000 3.600 0.000
S11 C51 #5 N41 #4 N31 44 63 66 66 0 -1.274 0.003 0.000 7.000 0.000
S11 C51 #5 C61 #6 C71 44 63 37 37 1 -65.992 1.502 0.000 1.800 0.000
S11 C51 #5 C61 #6 C111 44 63 37 37 1 116.883 1.432 0.000 1.800 0.000
C21 S11 #1 C51 #5 N41 63 44 63 66 0 1.279 0.003 0.000 7.000 0.000
C21 S11 #1 C51 #5 C61 63 44 63 37 0 -177.407 0.014 0.000 7.000 0.000
C21 N31 #3 N41 #4 C51 63 66 66 63 0 0.498 0.001 0.000 7.000 0.000
N31 C21 #2 S11 #1 C51 66 63 44 63 0 -0.983 0.002 0.000 7.000 0.000
N31 C21 #2 N121 #12 H1 66 63 40 28 0 153.811 0.701 0.000 3.600 0.000
N31 C21 #2 N121 #12 H2 66 63 40 28 0 18.780 0.373 0.000 3.600 0.000
N31 N41 #4 C51 #5 C61 66 66 63 37 0 177.365 0.015 0.000 7.000 0.000
N41 N31 #3 C21 #2 N121 66 66 63 40 0 -179.001 0.002 0.000 7.000 0.000
N41 C51 #5 C61 #6 C71 66 63 37 37 1 115.464 1.467 0.000 1.800 0.000
N41 C51 #5 C61 #6 C111 66 63 37 37 1 -61.661 1.394 0.000 1.800 0.000
C51 S11 #1 C21 #2 N121 63 44 63 40 0 178.525 0.005 0.000 7.000 0.000
C51 C61 #6 C71 #7 C81 63 37 37 37 0 -177.764 0.011 0.000 7.000 0.000
C51 C61 #6 C71 #7 H3 63 37 37 5 0 1.447 0.004 0.000 7.000 0.000
C51 C61 #6 C111 #11 C101 63 37 37 37 0 177.899 0.009 0.000 7.000 0.000
C51 C61 #6 C111 #11 S131 63 37 37 18 0 -5.401 0.062 0.000 7.000 0.000
C61 C71 #7 C81 #8 C91 37 37 37 37 0 0.164 0.000 0.000 7.000 0.000
C61 C71 #7 C81 #8 H4 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C61 C111 #11 C101 #10 C91 37 37 37 37 0 -0.639 0.001 0.000 7.000 0.000
C61 C111 #11 C101 #10 H6 37 37 37 5 0 178.780 0.003 0.000 7.000 0.000
C61 C111 #11 S131 #13 O141 37 37 18 32 0 -45.792 -0.723 -0.173 -0.965 -0.610
C61 C111 #11 S131 #13 O151 37 37 18 32 0 -177.569 -0.004 -0.173 -0.965 -0.610
C61 C111 #11 S131 #13 N161 37 37 18 43 0 68.628 -1.373 0.228 -1.741 -0.371
C71 C61 #6 C111 #11 C101 37 37 37 37 0 0.750 0.001 0.000 7.000 0.000
C71 C61 #6 C111 #11 S131 37 37 37 18 0 177.450 0.014 0.000 7.000 0.000
C71 C81 #8 C91 #9 C101 37 37 37 37 0 -0.037 0.000 0.000 7.000 0.000
C71 C81 #8 C91 #9 H5 37 37 37 5 0 -179.706 0.000 0.000 7.000 0.000
C81 C71 #7 C61 #6 C111 37 37 37 37 0 -0.515 0.001 0.000 7.000 0.000
C81 C91 #9 C101 #10 C111 37 37 37 37 0 0.272 0.000 0.000 7.000 0.000
C81 C91 #9 C101 #10 H6 37 37 37 5 0 -179.157 0.002 0.000 7.000 0.000
C91 C81 #8 C71 #7 H3 37 37 37 5 0 -179.060 0.002 0.000 7.000 0.000
C91 C101 #10 C111 #11 S131 37 37 37 18 0 -177.434 0.014 0.000 7.000 0.000
C101 C91 #9 C81 #8 H4 37 37 37 5 0 -179.879 0.000 0.000 7.000 0.000
C101 C111 #11 S131 #13 O141 37 37 18 32 0 130.989 -1.140 -0.173 -0.965 -0.610
C101 C111 #11 S131 #13 O151 37 37 18 32 0 -0.788 -0.783 -0.173 -0.965 -0.610
C101 C111 #11 S131 #13 N161 37 37 18 43 0 -114.591 -1.737 0.228 -1.741 -0.371
C111 C61 #6 C71 #7 H3 37 37 37 5 0 178.696 0.004 0.000 7.000 0.000
C111 C101 #10 C91 #9 H5 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000
C111 S131 #13 N161 #16 C171 37 18 43 1 0 61.023 -1.383 -1.139 -0.703 1.088
C111 S131 #13 N161 #16 H7 37 18 43 28 0 -79.372 -3.271 -2.014 -1.646 -2.068
S131 C111 #11 C101 #10 H6 18 37 37 5 0 1.985 0.008 0.000 7.000 0.000
S131 N161 #16 C171 #17 H8 18 43 1 5 0 45.540 -0.164 0.357 -0.918 0.000
S131 N161 #16 C171 #17 H9 18 43 1 5 0 -77.256 -0.655 0.357 -0.918 0.000
S131 N161 #16 C171 #17 H10 18 43 1 5 0 164.390 -0.060 0.357 -0.918 0.000
O141 S131 #13 N161 #16 C171 32 18 43 1 0 174.859 0.041 1.588 1.499 1.410
O141 S131 #13 N161 #16 H7 32 18 43 28 0 34.464 0.591 0.528 0.342 0.000
O151 S131 #13 N161 #16 C171 32 18 43 1 0 -52.916 2.275 1.588 1.499 1.410
O151 S131 #13 N161 #16 H7 32 18 43 28 0 166.689 0.025 0.528 0.342 0.000
H3 C71 #7 C81 #8 H4 5 37 37 5 0 0.781 0.001 0.000 7.000 0.000
H4 C81 #8 C91 #9 H5 5 37 37 5 0 0.452 0.000 0.000 7.000 0.000
H5 C91 #9 C101 #10 H6 5 37 37 5 0 0.512 0.001 0.000 7.000 0.000
H7 N161 #16 C171 #17 H8 28 43 1 5 0 -175.594 0.006 -0.249 0.382 0.343
H7 N161 #16 C171 #17 H9 28 43 1 5 0 61.610 0.113 -0.249 0.382 0.343
H7 N161 #16 C171 #17 H10 28 43 1 5 0 -56.744 0.077 -0.249 0.382 0.343
TOTAL TORSION STRAIN ENERGY = -0.0426
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-85.450 19.358 49.108 -29.750 -104.581 -0.227
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C61 #6 C21 #2 3.814 -0.030 0.222 -0.251 1.579 4.193 0.068
C61 #6 N31 #3 3.638 -0.038 0.179 -0.217 -1.210 3.955 0.063
C71 #7 S11 #1 3.380 1.008 2.256 -1.248 0.871 4.286 0.134
C71 #7 C21 #2 4.623 -0.052 0.019 -0.072 -4.926 4.193 0.068
C71 #7 N41 #4 3.493 0.011 0.294 -0.283 3.565 3.955 0.063
C81 #8 S11 #1 4.695 -0.106 0.041 -0.147 0.840 4.286 0.134
C81 #8 C51 #5 3.764 -0.014 0.261 -0.274 -3.185 4.193 0.068
C91 #9 C51 #5 4.279 -0.066 0.052 -0.119 -3.741 4.193 0.068
C91 #9 C61 #6 2.819 3.636 5.388 -1.752 -0.690 4.193 0.068
C101 #10 S11 #1 5.044 -0.076 0.016 -0.092 0.782 4.286 0.134
C101 #10 N41 #4 4.504 -0.042 0.012 -0.054 3.698 3.955 0.063
C101 #10 C51 #5 3.795 -0.024 0.236 -0.260 -3.159 4.193 0.068
C101 #10 C71 #7 2.789 4.044 5.922 -1.878 1.974 4.193 0.068
C111 #11 S11 #1 3.847 -0.027 0.514 -0.541 0.046 4.286 0.134
C111 #11 C21 #2 4.757 -0.046 0.013 -0.059 -0.287 4.193 0.068
C111 #11 N31 #3 4.425 -0.046 0.015 -0.060 0.226 3.955 0.063
C111 #11 N41 #4 3.186 0.332 0.845 -0.513 0.234 3.955 0.063
C111 #11 C81 #8 2.792 4.002 5.867 -1.865 0.118 4.193 0.068
N121 #12 N41 #4 3.532 -0.056 0.158 -0.214 20.782 3.767 0.070
N121 #12 C51 #5 3.703 -0.034 0.212 -0.245 -19.071 4.055 0.068
S131 #13 S11 #1 4.313 -0.251 0.185 -0.435 -8.810 4.203 0.258
S131 #13 C21 #2 4.778 -0.080 0.018 -0.098 45.993 4.100 0.133
S131 #13 N31 #3 4.313 -0.093 0.028 -0.121 -37.236 3.830 0.132
S131 #13 N41 #4 3.328 0.088 0.748 -0.660 -48.087 3.830 0.132
S131 #13 C51 #5 3.130 1.639 3.174 -1.535 36.847 4.100 0.133
S131 #13 C71 #7 4.075 -0.133 0.144 -0.278 -13.104 4.100 0.133
S131 #13 C81 #8 4.573 -0.098 0.032 -0.130 -15.589 4.100 0.133
S131 #13 C91 #9 4.047 -0.133 0.157 -0.290 -13.193 4.100 0.133
O141 #14 S11 #1 3.614 0.008 0.534 -0.525 4.713 4.075 0.120
O141 #14 C21 #2 4.043 -0.063 0.049 -0.111 -24.369 3.955 0.064
O141 #14 N31 #3 3.890 -0.063 0.029 -0.093 18.521 3.620 0.074
O141 #14 N41 #4 3.295 -0.033 0.240 -0.274 21.814 3.620 0.074
O141 #14 C51 #5 2.982 0.933 1.734 -0.801 -23.140 3.955 0.064
O141 #14 C61 #6 3.112 0.502 1.111 -0.609 -2.713 3.955 0.064
O141 #14 C71 #7 4.448 -0.046 0.014 -0.060 7.198 3.955 0.064
O141 #14 C101 #10 3.736 -0.054 0.132 -0.187 6.414 3.955 0.064
O151 #15 C51 #5 4.524 -0.042 0.011 -0.053 -15.342 3.955 0.064
O151 #15 C61 #6 3.921 -0.064 0.072 -0.136 -2.161 3.955 0.064
O151 #15 C91 #9 4.280 -0.054 0.023 -0.077 7.477 3.955 0.064
O151 #15 C101 #10 2.890 1.394 2.374 -0.980 8.260 3.955 0.064
N161 #16 S11 #1 4.703 -0.090 0.026 -0.117 5.107 4.162 0.130
N161 #16 C21 #2 4.630 -0.045 0.012 -0.057 -29.960 4.055 0.068
N161 #16 N31 #3 3.747 -0.070 0.075 -0.146 27.019 3.767 0.070
N161 #16 N41 #4 2.805 1.201 2.149 -0.948 35.929 3.767 0.070
N161 #16 C51 #5 3.281 0.329 0.866 -0.537 -29.609 4.055 0.068
N161 #16 C61 #6 3.337 0.236 0.717 -0.481 -3.560 4.055 0.068
N161 #16 C71 #7 4.623 -0.045 0.012 -0.057 9.740 4.055 0.068
N161 #16 C101 #10 3.737 -0.042 0.189 -0.231 9.014 4.055 0.068
C171 #17 N41 #4 3.594 -0.058 0.134 -0.192 -10.959 3.795 0.067
C171 #17 C51 #5 4.132 -0.066 0.056 -0.122 9.183 4.075 0.067
C171 #17 C61 #6 3.903 -0.061 0.115 -0.176 1.584 4.075 0.067
C171 #17 C101 #10 3.832 -0.054 0.145 -0.199 -4.564 4.075 0.067
C171 #17 C111 #11 3.221 0.485 1.097 -0.612 -0.244 4.075 0.067
C171 #17 O141 #14 3.879 -0.068 0.052 -0.120 -14.655 3.795 0.069
C171 #17 O151 #15 3.060 0.358 0.916 -0.559 -18.518 3.795 0.069
H1 #18 S11 #1 2.805 -0.030 0.028 -0.058 -2.791 2.793 0.030
H2 #19 N31 #3 2.544 -0.018 0.014 -0.032 -12.982 2.494 0.018
H3 #20 S11 #1 3.222 0.167 0.489 -0.323 -1.218 3.929 0.044
H3 #20 N41 #4 3.664 -0.027 0.011 -0.039 -4.534 3.368 0.034
H3 #20 C51 #5 2.691 0.750 1.202 -0.452 4.431 3.793 0.025
H3 #20 C91 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #20 C101 #10 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H3 #20 C111 #11 3.410 -0.006 0.092 -0.098 -0.097 3.793 0.025
H4 #21 C61 #6 3.423 -0.007 0.088 -0.096 0.570 3.793 0.025
H4 #21 C101 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H4 #21 C111 #11 3.880 -0.024 0.018 -0.042 -0.114 3.793 0.025
H4 #21 H3 #20 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H5 #22 C61 #6 3.907 -0.024 0.017 -0.040 0.667 3.793 0.025
H5 #22 C71 #7 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #22 C111 #11 3.410 -0.006 0.093 -0.098 -0.097 3.793 0.025
H5 #22 H4 #21 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H6 #23 C61 #6 3.432 -0.009 0.086 -0.094 0.569 3.793 0.025
H6 #23 C71 #7 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H6 #23 C81 #8 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H6 #23 S131 #13 2.876 0.403 0.906 -0.503 18.478 3.643 0.054
H6 #23 O151 #15 2.457 0.759 1.289 -0.530 -12.914 3.368 0.034
H6 #23 H5 #22 2.467 0.061 0.205 -0.144 2.226 2.970 0.022
H7 #24 N41 #4 1.999 0.105 0.257 -0.153 -23.019 2.494 0.018
H7 #24 C51 #5 2.772 0.134 0.371 -0.237 16.064 3.403 0.031
H7 #24 C61 #6 3.262 -0.029 0.054 -0.083 2.232 3.403 0.031
H7 #24 C111 #11 3.083 -0.012 0.108 -0.119 -0.300 3.403 0.031
H8 #25 C101 #10 3.724 -0.024 0.031 -0.055 0.000 3.793 0.025
H8 #25 C111 #11 3.460 -0.012 0.078 -0.089 0.000 3.793 0.025
H8 #25 S131 #13 2.872 0.412 0.920 -0.508 0.000 3.643 0.054
H8 #25 O151 #15 2.677 0.229 0.535 -0.306 0.000 3.368 0.034
H9 #26 N41 #4 3.357 -0.034 0.035 -0.069 0.000 3.368 0.034
H9 #26 C51 #5 3.802 -0.025 0.024 -0.048 0.000 3.793 0.025
H9 #26 C61 #6 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025
H9 #26 C101 #10 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025
H9 #26 C111 #11 2.978 0.199 0.435 -0.236 0.000 3.793 0.025
H9 #26 S131 #13 3.097 0.085 0.397 -0.312 0.000 3.643 0.054
H9 #26 O151 #15 3.617 -0.029 0.014 -0.043 0.000 3.368 0.034
H9 #26 H7 #24 2.505 -0.004 0.082 -0.086 0.000 2.792 0.021
H10 #27 S131 #13 3.611 -0.054 0.061 -0.115 0.000 3.643 0.054
H10 #27 H7 #24 2.450 0.007 0.106 -0.099 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4(5)-(2,3-DIMETHYLBENZYL)-IMIDAZOLE HYDROCHLORIDE MONOHYDRA 981051408
New Structure Name/Conformational Index: CUBTUO
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NIM+ N2 #2 NIM+ C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CR C8 #10 C5 C9 #11 CIM+ C10 #12 C5
C11 #13 CR C12 #14 CR H1 #15 HC H2 #16 HC
H3 #17 HIM+ H4 #18 HC H5 #19 HIM+ H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC
H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC
H15 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 81 N2 #2 81 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 1 C8 #10 78 C9 #11 80 C10 #12 78
C11 #13 1 C12 #14 1 H1 #15 5 H2 #16 5
H3 #17 36 H4 #18 5 H5 #19 36 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5
H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5
H15 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.500 N2 #2 0.500 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000
H15 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.700 N2 #2 -0.700 C1 #3 -0.143 C2 #4 -0.143
C3 #5 -0.143 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150
C7 #9 0.311 C8 #10 0.182 C9 #11 0.650 C10 #12 0.200
C11 #13 0.143 C12 #14 0.143 H1 #15 0.150 H2 #16 0.150
H3 #17 0.450 H4 #18 0.150 H5 #19 0.450 H6 #20 0.150
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000
H15 #29 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 62.99489
Bond Stretching 3.30773
Angle Bending 3.06472
Out-of-Plane Bending 0.03734
Stretch-Bend 0.24953
Bond Torsion
Rotatable Bonds 0.13170
Ring Bonds 0.11111
Total Torsion 0.24281
Nonbonded
vdW Repulsion 49.16804
vdW Attraction -26.73220
Net vdW 22.43584
Electrostatic 33.65690
RMS gradient = 2.76E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C8 #10 81 78 0 1.395 1.381 0.014 0.070 5.046
N1 #1 C9 #11 81 80 0 1.333 1.335 -0.002 0.003 8.237
N1 #1 H3 #17 81 36 0 1.021 1.016 0.005 0.013 6.980
N2 #2 C9 #11 81 80 0 1.335 1.335 0.000 0.000 8.237
N2 #2 C10 #12 81 78 0 1.378 1.381 -0.003 0.004 5.046
N2 #2 H5 #19 81 36 0 1.018 1.016 0.002 0.002 6.980
C1 #3 C2 #4 37 37 0 1.419 1.374 0.045 0.732 5.573
C1 #3 C6 #8 37 37 0 1.407 1.374 0.033 0.418 5.573
C1 #3 C7 #9 37 1 0 1.515 1.486 0.029 0.282 4.957
C2 #4 C3 #5 37 37 0 1.415 1.374 0.041 0.634 5.573
C2 #4 C11 #13 37 1 0 1.511 1.486 0.025 0.208 4.957
C3 #5 C4 #6 37 37 0 1.404 1.374 0.030 0.331 5.573
C3 #5 C12 #14 37 1 0 1.508 1.486 0.022 0.162 4.957
C4 #6 C5 #7 37 37 0 1.390 1.374 0.016 0.099 5.573
C4 #6 H1 #15 37 5 0 1.089 1.084 0.005 0.011 5.306
C5 #7 C6 #8 37 37 0 1.390 1.374 0.016 0.094 5.573
C5 #7 H2 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #8 H15 #29 37 5 0 1.089 1.084 0.005 0.010 5.306
C7 #9 C8 #10 1 78 0 1.489 1.465 0.024 0.185 4.593
C7 #9 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C7 #9 H8 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C8 #10 C10 #12 78 78 0 1.375 1.374 0.001 0.001 5.573
C9 #11 H4 #18 80 5 0 1.084 1.076 0.008 0.024 5.633
C10 #12 H6 #20 78 5 0 1.077 1.080 -0.003 0.004 5.506
C11 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #13 H10 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #13 H11 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #14 H12 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #14 H13 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #14 H14 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.3077
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C8 N1 #1 C9 78 81 80 0 111.483 110.556 0.927 0.018 0.957
C8 N1 #1 H3 78 81 36 0 123.821 124.658 -0.837 0.009 0.578
C9 N1 #1 H3 80 81 36 0 124.695 124.787 -0.092 0.000 0.575
C9 N2 #2 C10 80 81 78 0 110.525 110.556 -0.031 0.000 0.957
C9 N2 #2 H5 80 81 36 0 124.113 124.787 -0.674 0.006 0.575
C10 N2 #2 H5 78 81 36 0 125.361 124.658 0.703 0.006 0.578
C2 C1 #3 C6 37 37 37 0 119.597 119.977 -0.380 0.002 0.669
C2 C1 #3 C7 37 37 1 0 122.611 120.419 2.192 0.083 0.803
C6 C1 #3 C7 37 37 1 0 117.748 120.419 -2.671 0.128 0.803
C1 C2 #4 C3 37 37 37 0 119.079 119.977 -0.898 0.012 0.669
C1 C2 #4 C11 37 37 1 0 120.678 120.419 0.259 0.001 0.803
C3 C2 #4 C11 37 37 1 0 120.153 120.419 -0.266 0.001 0.803
C2 C3 #5 C4 37 37 37 0 119.731 119.977 -0.246 0.001 0.669
C2 C3 #5 C12 37 37 1 0 122.178 120.419 1.759 0.054 0.803
C4 C3 #5 C12 37 37 1 0 118.091 120.419 -2.328 0.097 0.803
C3 C4 #6 C5 37 37 37 0 120.920 119.977 0.943 0.013 0.669
C3 C4 #6 H1 37 37 5 0 120.330 120.571 -0.241 0.001 0.563
C5 C4 #6 H1 37 37 5 0 118.739 120.571 -1.832 0.042 0.563
C4 C5 #7 C6 37 37 37 0 119.814 119.977 -0.163 0.000 0.669
C4 C5 #7 H2 37 37 5 0 119.845 120.571 -0.726 0.007 0.563
C6 C5 #7 H2 37 37 5 0 120.331 120.571 -0.240 0.001 0.563
C1 C6 #8 C5 37 37 37 0 120.815 119.977 0.838 0.010 0.669
C1 C6 #8 H15 37 37 5 0 120.838 120.571 0.267 0.001 0.563
C5 C6 #8 H15 37 37 5 0 118.343 120.571 -2.228 0.062 0.563
C1 C7 #9 C8 37 1 78 0 113.080 110.638 2.442 0.129 1.005
C1 C7 #9 H7 37 1 5 0 110.744 109.491 1.253 0.021 0.627
C1 C7 #9 H8 37 1 5 0 109.728 109.491 0.237 0.001 0.627
C8 C7 #9 H7 78 1 5 0 109.240 109.078 0.162 0.000 0.640
C8 C7 #9 H8 78 1 5 0 107.999 109.078 -1.079 0.016 0.640
H7 C7 #9 H8 5 1 5 0 105.752 108.836 -3.084 0.110 0.516
N1 C8 #10 C7 81 78 1 0 124.492 121.477 3.015 0.183 0.938
N1 C8 #10 C10 81 78 78 0 104.512 105.130 -0.618 0.011 1.302
C7 C8 #10 C10 1 78 78 0 130.996 130.960 0.036 0.000 0.744
N1 C9 #11 N2 81 80 81 0 106.226 108.609 -2.383 0.153 1.205
N1 C9 #11 H4 81 80 5 0 126.869 125.682 1.187 0.020 0.651
N2 C9 #11 H4 81 80 5 0 126.905 125.682 1.223 0.021 0.651
N2 C10 #12 C8 81 78 78 0 107.254 105.130 2.124 0.127 1.302
N2 C10 #12 H6 81 78 5 0 118.565 109.881 8.684 0.842 0.542
C8 C10 #12 H6 78 78 5 0 134.181 128.000 6.181 0.438 0.546
C2 C11 #13 H9 37 1 5 0 111.338 109.491 1.847 0.046 0.627
C2 C11 #13 H10 37 1 5 0 112.341 109.491 2.850 0.109 0.627
C2 C11 #13 H11 37 1 5 0 109.792 109.491 0.301 0.001 0.627
H9 C11 #13 H10 5 1 5 0 105.404 108.836 -3.432 0.136 0.516
H9 C11 #13 H11 5 1 5 0 109.206 108.836 0.370 0.002 0.516
H10 C11 #13 H11 5 1 5 0 108.618 108.836 -0.218 0.001 0.516
C3 C12 #14 H12 37 1 5 0 110.482 109.491 0.991 0.013 0.627
C3 C12 #14 H13 37 1 5 0 110.168 109.491 0.677 0.006 0.627
C3 C12 #14 H14 37 1 5 0 111.594 109.491 2.103 0.060 0.627
H12 C12 #14 H13 5 1 5 0 109.792 108.836 0.956 0.010 0.516
H12 C12 #14 H14 5 1 5 0 107.026 108.836 -1.810 0.038 0.516
H13 C12 #14 H14 5 1 5 0 107.687 108.836 -1.149 0.015 0.516
TOTAL ANGLE STRAIN ENERGY = 3.0647
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C8 N1 #1 C9 78 81 80 0 111.483 0.927 0.014 0.012 0.366
C9 N1 #1 C8 80 81 78 0 111.483 0.927 -0.002 -0.002 0.419
C8 N1 #1 H3 78 81 36 0 123.821 -0.837 0.014 -0.011 0.368
H3 N1 #1 C8 36 81 78 0 123.821 -0.837 0.005 0.000 0.021
C9 N1 #1 H3 80 81 36 0 124.695 -0.092 -0.002 0.000 0.422
H3 N1 #1 C9 36 81 80 0 124.695 -0.092 0.005 0.000 0.018
C9 N2 #2 C10 80 81 78 0 110.525 -0.031 0.000 0.000 0.419
C10 N2 #2 C9 78 81 80 0 110.525 -0.031 -0.003 0.000 0.366
C9 N2 #2 H5 80 81 36 0 124.113 -0.674 0.000 0.000 0.422
H5 N2 #2 C9 36 81 80 0 124.113 -0.674 0.002 0.000 0.018
C10 N2 #2 H5 78 81 36 0 125.361 0.703 -0.003 -0.002 0.368
H5 N2 #2 C10 36 81 78 0 125.361 0.703 0.002 0.000 0.021
C2 C1 #3 C6 37 37 37 0 119.597 -0.380 0.045 0.018 -0.411
C6 C1 #3 C2 37 37 37 0 119.597 -0.380 0.033 0.013 -0.411
C2 C1 #3 C7 37 37 1 0 122.611 2.192 0.045 0.076 0.311
C7 C1 #3 C2 1 37 37 0 122.611 2.192 0.029 0.077 0.485
C6 C1 #3 C7 37 37 1 0 117.748 -2.671 0.033 -0.070 0.311
C7 C1 #3 C6 1 37 37 0 117.748 -2.671 0.029 -0.094 0.485
C1 C2 #4 C3 37 37 37 0 119.079 -0.898 0.045 0.041 -0.411
C3 C2 #4 C1 37 37 37 0 119.079 -0.898 0.041 0.038 -0.411
C1 C2 #4 C11 37 37 1 0 120.678 0.259 0.045 0.009 0.311
C11 C2 #4 C1 1 37 37 0 120.678 0.259 0.025 0.008 0.485
C3 C2 #4 C11 37 37 1 0 120.153 -0.266 0.041 -0.009 0.311
C11 C2 #4 C3 1 37 37 0 120.153 -0.266 0.025 -0.008 0.485
C2 C3 #5 C4 37 37 37 0 119.731 -0.246 0.041 0.011 -0.411
C4 C3 #5 C2 37 37 37 0 119.731 -0.246 0.030 0.008 -0.411
C2 C3 #5 C12 37 37 1 0 122.178 1.759 0.041 0.057 0.311
C12 C3 #5 C2 1 37 37 0 122.178 1.759 0.022 0.047 0.485
C4 C3 #5 C12 37 37 1 0 118.091 -2.328 0.030 -0.054 0.311
C12 C3 #5 C4 1 37 37 0 118.091 -2.328 0.022 -0.062 0.485
C3 C4 #6 C5 37 37 37 0 120.920 0.943 0.030 -0.029 -0.411
C5 C4 #6 C3 37 37 37 0 120.920 0.943 0.016 -0.016 -0.411
C3 C4 #6 H1 37 37 5 0 120.330 -0.241 0.030 -0.004 0.250
H1 C4 #6 C3 5 37 37 0 120.330 -0.241 0.005 -0.001 0.279
C5 C4 #6 H1 37 37 5 0 118.739 -1.832 0.016 -0.018 0.250
H1 C4 #6 C5 5 37 37 0 118.739 -1.832 0.005 -0.007 0.279
C4 C5 #7 C6 37 37 37 0 119.814 -0.163 0.016 0.003 -0.411
C6 C5 #7 C4 37 37 37 0 119.814 -0.163 0.016 0.003 -0.411
C4 C5 #7 H2 37 37 5 0 119.845 -0.726 0.016 -0.007 0.250
H2 C5 #7 C4 5 37 37 0 119.845 -0.726 0.004 -0.002 0.279
C6 C5 #7 H2 37 37 5 0 120.331 -0.240 0.016 -0.002 0.250
H2 C5 #7 C6 5 37 37 0 120.331 -0.240 0.004 -0.001 0.279
C1 C6 #8 C5 37 37 37 0 120.815 0.838 0.033 -0.029 -0.411
C5 C6 #8 C1 37 37 37 0 120.815 0.838 0.016 -0.013 -0.411
C1 C6 #8 H15 37 37 5 0 120.838 0.267 0.033 0.006 0.250
H15 C6 #8 C1 5 37 37 0 120.838 0.267 0.005 0.001 0.279
C5 C6 #8 H15 37 37 5 0 118.343 -2.228 0.016 -0.022 0.250
H15 C6 #8 C5 5 37 37 0 118.343 -2.228 0.005 -0.008 0.279
C1 C7 #9 C8 37 1 78 0 113.080 2.442 0.029 0.053 0.300
C8 C7 #9 C1 78 1 37 0 113.080 2.442 0.024 0.045 0.300
C1 C7 #9 H7 37 1 5 0 110.744 1.253 0.029 0.026 0.287
H7 C7 #9 C1 5 1 37 0 110.744 1.253 0.003 0.001 0.074
C1 C7 #9 H8 37 1 5 0 109.728 0.237 0.029 0.005 0.287
H8 C7 #9 C1 5 1 37 0 109.728 0.237 0.004 0.000 0.074
C8 C7 #9 H7 78 1 5 0 109.240 0.162 0.024 0.003 0.300
H7 C7 #9 C8 5 1 78 0 109.240 0.162 0.003 0.000 0.100
C8 C7 #9 H8 78 1 5 0 107.999 -1.079 0.024 -0.020 0.300
H8 C7 #9 C8 5 1 78 0 107.999 -1.079 0.004 -0.001 0.100
H7 C7 #9 H8 5 1 5 0 105.752 -3.084 0.003 -0.002 0.115
H8 C7 #9 H7 5 1 5 0 105.752 -3.084 0.004 -0.004 0.115
N1 C8 #10 C7 81 78 1 0 124.492 3.015 0.014 0.032 0.300
C7 C8 #10 N1 1 78 81 0 124.492 3.015 0.024 0.055 0.300
N1 C8 #10 C10 81 78 78 0 104.512 -0.618 0.014 -0.007 0.314
C10 C8 #10 N1 78 78 81 0 104.512 -0.618 0.001 0.001 -0.398
C7 C8 #10 C10 1 78 78 0 130.996 0.036 0.024 0.001 0.300
C10 C8 #10 C7 78 78 1 0 130.996 0.036 0.001 0.000 0.300
N1 C9 #11 N2 81 80 81 0 106.226 -2.383 -0.002 0.010 0.732
N2 C9 #11 N1 81 80 81 0 106.226 -2.383 0.000 -0.001 0.732
N1 C9 #11 H4 81 80 5 0 126.869 1.187 -0.002 -0.005 0.691
H4 C9 #11 N1 5 80 81 0 126.869 1.187 0.008 -0.002 -0.101
N2 C9 #11 H4 81 80 5 0 126.905 1.223 0.000 0.001 0.691
H4 C9 #11 N2 5 80 81 0 126.905 1.223 0.008 -0.002 -0.101
N2 C10 #12 C8 81 78 78 0 107.254 2.124 -0.003 -0.005 0.314
C8 C10 #12 N2 78 78 81 0 107.254 2.124 0.001 -0.003 -0.398
N2 C10 #12 H6 81 78 5 0 118.565 8.684 -0.003 -0.017 0.250
H6 C10 #12 N2 5 78 81 0 118.565 8.684 -0.003 -0.006 0.083
C8 C10 #12 H6 78 78 5 0 134.181 6.181 0.001 0.005 0.250
H6 C10 #12 C8 5 78 78 0 134.181 6.181 -0.003 -0.014 0.279
C2 C11 #13 H9 37 1 5 0 111.338 1.847 0.025 0.033 0.287
H9 C11 #13 C2 5 1 37 0 111.338 1.847 0.001 0.000 0.074
C2 C11 #13 H10 37 1 5 0 112.341 2.850 0.025 0.051 0.287
H10 C11 #13 C2 5 1 37 0 112.341 2.850 0.001 0.000 0.074
C2 C11 #13 H11 37 1 5 0 109.792 0.301 0.025 0.005 0.287
H11 C11 #13 C2 5 1 37 0 109.792 0.301 0.001 0.000 0.074
H9 C11 #13 H10 5 1 5 0 105.404 -3.432 0.001 -0.001 0.115
H10 C11 #13 H9 5 1 5 0 105.404 -3.432 0.001 -0.001 0.115
H9 C11 #13 H11 5 1 5 0 109.206 0.370 0.001 0.000 0.115
H11 C11 #13 H9 5 1 5 0 109.206 0.370 0.001 0.000 0.115
H10 C11 #13 H11 5 1 5 0 108.618 -0.218 0.001 0.000 0.115
H11 C11 #13 H10 5 1 5 0 108.618 -0.218 0.001 0.000 0.115
C3 C12 #14 H12 37 1 5 0 110.482 0.991 0.022 0.016 0.287
H12 C12 #14 C3 5 1 37 0 110.482 0.991 0.002 0.000 0.074
C3 C12 #14 H13 37 1 5 0 110.168 0.677 0.022 0.011 0.287
H13 C12 #14 C3 5 1 37 0 110.168 0.677 0.001 0.000 0.074
C3 C12 #14 H14 37 1 5 0 111.594 2.103 0.022 0.033 0.287
H14 C12 #14 C3 5 1 37 0 111.594 2.103 0.002 0.001 0.074
H12 C12 #14 H13 5 1 5 0 109.792 0.956 0.002 0.000 0.115
H13 C12 #14 H12 5 1 5 0 109.792 0.956 0.001 0.000 0.115
H12 C12 #14 H14 5 1 5 0 107.026 -1.810 0.002 -0.001 0.115
H14 C12 #14 H12 5 1 5 0 107.026 -1.810 0.002 -0.001 0.115
H13 C12 #14 H14 5 1 5 0 107.687 -1.149 0.001 0.000 0.115
H14 C12 #14 H13 5 1 5 0 107.687 -1.149 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2495
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C8 N1 C9 H3 #17 78 81 80 36 0.059 0.000 0.016
C8 N1 H3 C9 #11 78 81 36 80 -0.066 0.000 0.016
C9 N1 H3 C8 #10 80 81 36 78 0.067 0.000 0.016
C9 N2 C10 H5 #19 80 81 78 36 0.000 0.000 0.016
C9 N2 H5 C10 #12 80 81 36 78 0.000 0.000 0.016
C10 N2 H5 C9 #11 78 81 36 80 0.000 0.000 0.016
C2 C1 C6 C7 #9 37 37 37 1 -2.079 0.004 0.040
C2 C1 C7 C6 #8 37 37 1 37 2.146 0.004 0.040
C6 C1 C7 C2 #4 37 37 1 37 -2.043 0.004 0.040
C1 C2 C3 C11 #13 37 37 37 1 -2.963 0.008 0.040
C1 C2 C11 C3 #5 37 37 1 37 3.011 0.008 0.040
C3 C2 C11 C1 #3 37 37 1 37 -2.995 0.008 0.040
C2 C3 C4 C12 #14 37 37 37 1 0.121 0.000 0.040
C2 C3 C12 C4 #6 37 37 1 37 -0.124 0.000 0.040
C4 C3 C12 C2 #4 37 37 1 37 0.119 0.000 0.040
C3 C4 C5 H1 #15 37 37 37 5 -1.017 0.000 0.015
C3 C4 H1 C5 #7 37 37 5 37 1.010 0.000 0.015
C5 C4 H1 C3 #5 37 37 5 37 -0.995 0.000 0.015
C4 C5 C6 H2 #16 37 37 37 5 -0.977 0.000 0.015
C4 C5 H2 C6 #8 37 37 5 37 0.977 0.000 0.015
C6 C5 H2 C4 #6 37 37 5 37 -0.982 0.000 0.015
C1 C6 C5 H15 #29 37 37 37 5 0.594 0.000 0.015
C1 C6 H15 C5 #7 37 37 5 37 -0.594 0.000 0.015
C5 C6 H15 C1 #3 37 37 5 37 0.579 0.000 0.015
N1 C8 C7 C10 #12 81 78 1 78 0.000 0.000 0.045
N1 C8 C10 C7 #9 81 78 78 1 0.000 0.000 0.045
C7 C8 C10 N1 #1 1 78 78 81 0.000 0.000 0.045
N1 C9 N2 H4 #18 81 80 81 5 0.000 0.000 0.057
N1 C9 H4 N2 #2 81 80 5 81 0.000 0.000 0.057
N2 C9 H4 N1 #1 81 80 5 81 0.000 0.000 0.057
N2 C10 C8 H6 #20 81 78 78 5 0.000 0.000 0.046
N2 C10 H6 C8 #10 81 78 5 78 0.000 0.000 0.046
C8 C10 H6 N2 #2 78 78 5 81 0.000 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0373
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C8 #10 C7 #9 C1 81 78 1 37 0 -0.891 0.000 0.000 0.000 0.000
N1 C8 #10 C7 #9 H7 81 78 1 5 0 -124.707 0.000 0.000 0.000 0.000
N1 C8 #10 C7 #9 H8 81 78 1 5 0 120.727 0.000 0.000 0.000 0.000
N1 C8 #10 C10 #12 N2 81 78 78 81 0 -0.008 0.000 0.000 7.000 0.000
N1 C8 #10 C10 #12 H6 81 78 78 5 0 179.990 0.000 0.000 7.000 0.000
N1 C9 #11 N2 #2 C10 81 80 81 78 0 0.030 0.000 0.000 4.000 0.000
N1 C9 #11 N2 #2 H5 81 80 81 36 0 179.984 0.000 0.000 4.000 0.000
N2 C9 #11 N1 #1 C8 81 80 81 78 0 -0.036 0.000 0.000 4.000 0.000
N2 C9 #11 N1 #1 H3 81 80 81 36 0 179.892 0.000 0.000 4.000 0.000
N2 C10 #12 C8 #10 C7 81 78 78 1 0 -179.991 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -2.529 0.014 0.000 7.000 0.000
C1 C2 #4 C3 #5 C12 37 37 37 1 0 177.614 0.012 0.000 7.000 0.000
C1 C2 #4 C11 #13 H9 37 37 1 5 0 40.043 -0.076 0.000 -0.420 0.391
C1 C2 #4 C11 #13 H10 37 37 1 5 0 158.003 0.057 0.000 -0.420 0.391
C1 C2 #4 C11 #13 H11 37 37 1 5 0 -81.017 -0.303 0.000 -0.420 0.391
C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.434 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H2 37 37 37 5 0 -179.302 0.001 0.000 7.000 0.000
C1 C7 #9 C8 #10 C10 37 1 78 78 0 179.089 0.000 0.000 0.000 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.665 0.001 0.000 7.000 0.000
C2 C1 #3 C6 #8 H15 37 37 37 5 0 -179.974 0.000 0.000 7.000 0.000
C2 C1 #3 C7 #9 C8 37 37 1 78 0 -86.725 0.083 0.000 0.000 0.200
C2 C1 #3 C7 #9 H7 37 37 1 5 0 36.261 -0.014 0.000 -0.420 0.391
C2 C1 #3 C7 #9 H8 37 37 1 5 0 152.635 0.080 0.000 -0.420 0.391
C2 C3 #5 C4 #6 C5 37 37 37 37 0 1.465 0.005 0.000 7.000 0.000
C2 C3 #5 C4 #6 H1 37 37 37 5 0 -179.713 0.000 0.000 7.000 0.000
C2 C3 #5 C12 #14 H12 37 37 1 5 0 -53.290 -0.258 0.000 -0.420 0.391
C2 C3 #5 C12 #14 H13 37 37 1 5 0 68.194 -0.344 0.000 -0.420 0.391
C2 C3 #5 C12 #14 H14 37 37 1 5 0 -172.238 0.008 0.000 -0.420 0.391
C3 C2 #4 C1 #3 C6 37 37 37 37 0 2.135 0.010 0.000 7.000 0.000
C3 C2 #4 C1 #3 C7 37 37 37 1 0 179.666 0.000 0.000 7.000 0.000
C3 C2 #4 C11 #13 H9 37 37 1 5 0 -143.440 0.112 0.000 -0.420 0.391
C3 C2 #4 C11 #13 H10 37 37 1 5 0 -25.480 0.164 0.000 -0.420 0.391
C3 C2 #4 C11 #13 H11 37 37 1 5 0 95.500 -0.165 0.000 -0.420 0.391
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.033 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H2 37 37 37 5 0 178.907 0.003 0.000 7.000 0.000
C4 C3 #5 C2 #4 C11 37 37 37 1 0 -179.101 0.002 0.000 7.000 0.000
C4 C3 #5 C12 #14 H12 37 37 1 5 0 126.851 0.110 0.000 -0.420 0.391
C4 C3 #5 C12 #14 H13 37 37 1 5 0 -111.665 0.010 0.000 -0.420 0.391
C4 C3 #5 C12 #14 H14 37 37 1 5 0 7.903 0.367 0.000 -0.420 0.391
C4 C5 #7 C6 #8 H15 37 37 37 5 0 178.891 0.003 0.000 7.000 0.000
C5 C4 #6 C3 #5 C12 37 37 37 1 0 -178.672 0.004 0.000 7.000 0.000
C5 C6 #8 C1 #3 C7 37 37 37 1 0 -178.316 0.006 0.000 7.000 0.000
C6 C1 #3 C2 #4 C11 37 37 37 1 0 178.689 0.004 0.000 7.000 0.000
C6 C1 #3 C7 #9 C8 37 37 1 78 0 90.850 0.104 0.000 0.000 0.200
C6 C1 #3 C7 #9 H7 37 37 1 5 0 -146.164 0.104 0.000 -0.420 0.391
C6 C1 #3 C7 #9 H8 37 37 1 5 0 -29.791 0.094 0.000 -0.420 0.391
C6 C5 #7 C4 #6 H1 37 37 37 5 0 -178.807 0.003 0.000 7.000 0.000
C7 C1 #3 C2 #4 C11 1 37 37 1 0 -3.780 0.030 0.000 7.000 0.000
C7 C1 #3 C6 #8 H15 1 37 37 5 0 2.376 0.012 0.000 7.000 0.000
C7 C8 #10 N1 #1 C9 1 78 81 80 0 -179.988 0.000 0.000 4.000 0.000
C7 C8 #10 N1 #1 H3 1 78 81 36 0 0.083 0.000 0.000 4.000 0.000
C7 C8 #10 C10 #12 H6 1 78 78 5 0 0.007 0.000 0.000 7.000 0.000
C8 N1 #1 C9 #11 H4 78 81 80 5 0 179.985 0.000 0.000 4.000 0.000
C8 C10 #12 N2 #2 C9 78 78 81 80 0 -0.014 0.000 0.000 4.000 0.000
C8 C10 #12 N2 #2 H5 78 78 81 36 0 -179.967 0.000 0.000 4.000 0.000
C9 N1 #1 C8 #10 C10 80 81 78 78 0 0.028 0.000 0.000 4.000 0.000
C9 N2 #2 C10 #12 H6 80 81 78 5 0 179.988 0.000 0.000 4.000 0.000
C10 N2 #2 C9 #11 H4 78 81 80 5 0 -179.991 0.000 0.000 4.000 0.000
C10 C8 #10 N1 #1 H3 78 78 81 36 0 -179.901 0.000 0.000 4.000 0.000
C10 C8 #10 C7 #9 H7 78 78 1 5 0 55.273 0.000 0.000 0.000 0.000
C10 C8 #10 C7 #9 H8 78 78 1 5 0 -59.293 0.000 0.000 0.000 0.000
C11 C2 #4 C3 #5 C12 1 37 37 1 0 1.042 0.002 0.000 7.000 0.000
C12 C3 #5 C4 #6 H1 1 37 37 5 0 0.150 0.000 0.000 7.000 0.000
H1 C4 #6 C5 #7 H2 5 37 37 5 0 0.066 0.000 0.000 7.000 0.000
H2 C5 #7 C6 #8 H15 5 37 37 5 0 0.023 0.000 0.000 7.000 0.000
H3 N1 #1 C9 #11 H4 36 81 80 5 0 -0.087 0.000 0.000 4.000 0.000
H4 C9 #11 N2 #2 H5 5 80 81 36 0 -0.037 0.000 0.000 4.000 0.000
H5 N2 #2 C10 #12 H6 36 81 78 5 0 0.035 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.2428
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
56.224 22.436 49.168 -26.732 33.657 0.132
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 N1 #1 2.884 1.517 2.541 -1.024 8.528 3.975 0.064
C2 #4 N1 #1 3.477 0.029 0.337 -0.307 9.458 3.975 0.064
C3 #5 N1 #1 4.455 -0.046 0.015 -0.061 7.405 3.975 0.064
C4 #6 C1 #3 2.802 3.867 5.691 -1.824 1.880 4.193 0.068
C5 #7 N1 #1 4.430 -0.047 0.016 -0.063 7.784 3.975 0.064
C5 #7 C2 #4 2.820 3.624 5.373 -1.749 1.868 4.193 0.068
C6 #8 N1 #1 3.481 0.027 0.332 -0.305 9.875 3.975 0.064
C6 #8 C3 #5 2.802 3.861 5.683 -1.822 1.880 4.193 0.068
C7 #9 N2 #2 3.685 -0.065 0.107 -0.172 -14.542 3.819 0.068
C7 #9 C3 #5 3.855 -0.057 0.134 -0.191 -2.851 4.075 0.067
C7 #9 C4 #6 4.315 -0.060 0.032 -0.091 -3.555 4.075 0.067
C7 #9 C5 #7 3.795 -0.049 0.163 -0.212 -3.027 4.075 0.067
C8 #10 C2 #4 3.364 0.384 0.950 -0.567 -1.905 4.193 0.068
C8 #10 C3 #5 4.604 -0.053 0.020 -0.073 -1.864 4.193 0.068
C8 #10 C5 #7 4.553 -0.056 0.023 -0.079 -1.970 4.193 0.068
C8 #10 C6 #8 3.326 0.465 1.074 -0.609 -2.014 4.193 0.068
C9 #11 C1 #3 4.207 -0.063 0.041 -0.104 -7.276 4.055 0.066
C9 #11 C7 #9 3.677 -0.055 0.149 -0.204 13.529 3.914 0.068
C10 #12 C1 #3 3.850 -0.039 0.198 -0.236 -1.833 4.193 0.068
C10 #12 C2 #4 4.665 -0.050 0.017 -0.067 -2.021 4.193 0.068
C10 #12 C6 #8 4.624 -0.052 0.019 -0.071 -2.132 4.193 0.068
C11 #13 N1 #1 3.850 -0.068 0.062 -0.129 -8.554 3.819 0.068
C11 #13 C4 #6 3.823 -0.053 0.149 -0.202 -1.384 4.075 0.067
C11 #13 C5 #7 4.331 -0.059 0.030 -0.089 -1.632 4.075 0.067
C11 #13 C6 #8 3.832 -0.054 0.144 -0.199 -1.381 4.075 0.067
C11 #13 C7 #9 3.007 0.827 1.604 -0.778 3.641 3.938 0.068
C11 #13 C8 #10 3.601 0.010 0.308 -0.298 2.375 4.075 0.067
C11 #13 C10 #12 4.648 -0.044 0.012 -0.056 2.028 4.075 0.067
C12 #14 C1 #3 3.845 -0.056 0.139 -0.194 -1.317 4.075 0.067
C12 #14 C5 #7 3.789 -0.048 0.166 -0.214 -1.396 4.075 0.067
C12 #14 C6 #8 4.308 -0.060 0.032 -0.092 -1.640 4.075 0.067
C12 #14 C11 #13 2.978 0.947 1.776 -0.829 1.694 3.938 0.068
H1 #15 C1 #3 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025
H1 #15 C2 #4 3.429 -0.008 0.087 -0.095 -1.541 3.793 0.025
H1 #15 C6 #8 3.384 -0.002 0.101 -0.103 -1.632 3.793 0.025
H1 #15 C12 #14 2.692 0.453 0.820 -0.368 1.955 3.599 0.028
H2 #16 C1 #3 3.419 -0.007 0.090 -0.097 -1.546 3.793 0.025
H2 #16 C2 #4 3.908 -0.024 0.017 -0.040 -1.806 3.793 0.025
H2 #16 C3 #5 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025
H2 #16 H1 #15 2.455 0.068 0.217 -0.149 2.237 2.970 0.022
H3 #17 N2 #2 3.120 -0.036 0.040 -0.076 -24.751 3.146 0.036
H3 #17 C1 #3 2.594 0.393 0.757 -0.364 -8.111 3.403 0.031
H3 #17 C2 #4 2.995 0.009 0.153 -0.144 -7.043 3.403 0.031
H3 #17 C6 #8 3.026 0.000 0.135 -0.135 -7.287 3.403 0.031
H3 #17 C7 #9 2.832 0.028 0.198 -0.170 12.112 3.276 0.033
H3 #17 C10 #12 3.175 -0.023 0.075 -0.099 6.951 3.403 0.031
H4 #18 C8 #10 3.303 0.015 0.136 -0.121 2.028 3.793 0.025
H4 #18 C10 #12 3.279 0.021 0.148 -0.127 2.245 3.793 0.025
H4 #18 H3 #17 2.564 -0.012 0.061 -0.074 6.430 2.792 0.021
H5 #19 N1 #1 3.114 -0.036 0.041 -0.077 -24.795 3.146 0.036
H5 #19 C8 #10 3.199 -0.025 0.068 -0.094 6.277 3.403 0.031
H5 #19 H4 #18 2.557 -0.011 0.064 -0.075 6.448 2.792 0.021
H6 #20 N1 #1 3.261 -0.030 0.058 -0.088 -7.898 3.409 0.033
H6 #20 C7 #9 3.123 0.020 0.162 -0.141 3.668 3.599 0.028
H6 #20 C9 #11 3.224 -0.010 0.100 -0.110 7.416 3.563 0.029
H6 #20 H5 #19 2.485 0.000 0.090 -0.090 6.633 2.792 0.021
H7 #21 N1 #1 3.274 -0.031 0.055 -0.085 0.000 3.409 0.033
H7 #21 C2 #4 2.760 0.558 0.942 -0.384 0.000 3.793 0.025
H7 #21 C6 #8 3.356 0.003 0.112 -0.109 0.000 3.793 0.025
H7 #21 C10 #12 2.916 0.273 0.544 -0.270 0.000 3.793 0.025
H7 #21 C11 #13 2.680 0.480 0.858 -0.379 0.000 3.599 0.028
H8 #22 N1 #1 3.239 -0.029 0.063 -0.091 0.000 3.409 0.033
H8 #22 C2 #4 3.422 -0.007 0.089 -0.096 0.000 3.793 0.025
H8 #22 C5 #7 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025
H8 #22 C6 #8 2.615 1.020 1.561 -0.541 0.000 3.793 0.025
H8 #22 C10 #12 2.918 0.270 0.538 -0.269 0.000 3.793 0.025
H9 #23 N1 #1 3.216 -0.027 0.068 -0.096 0.000 3.409 0.033
H9 #23 C1 #3 2.748 0.588 0.982 -0.394 0.000 3.793 0.025
H9 #23 C3 #5 3.377 -0.001 0.104 -0.105 0.000 3.793 0.025
H9 #23 C7 #9 2.712 0.410 0.761 -0.351 0.000 3.599 0.028
H9 #23 C8 #10 2.925 0.260 0.525 -0.265 0.000 3.793 0.025
H9 #23 C10 #12 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025
H9 #23 H7 #21 2.340 0.165 0.367 -0.202 0.000 2.970 0.022
H10 #24 C1 #3 3.439 -0.009 0.084 -0.093 0.000 3.793 0.025
H10 #24 C3 #5 2.691 0.749 1.201 -0.451 0.000 3.793 0.025
H10 #24 C12 #14 2.575 0.776 1.265 -0.488 0.000 3.599 0.028
H11 #25 C1 #3 2.991 0.186 0.416 -0.230 0.000 3.793 0.025
H11 #25 C3 #5 3.085 0.108 0.296 -0.188 0.000 3.793 0.025
H11 #25 C7 #9 3.277 -0.013 0.091 -0.103 0.000 3.599 0.028
H11 #25 C12 #14 3.427 -0.025 0.052 -0.077 0.000 3.599 0.028
H11 #25 H7 #21 2.655 -0.003 0.087 -0.089 0.000 2.970 0.022
H12 #26 C2 #4 2.831 0.408 0.735 -0.327 0.000 3.793 0.025
H12 #26 C4 #6 3.259 0.027 0.159 -0.132 0.000 3.793 0.025
H12 #26 C11 #13 2.848 0.200 0.456 -0.256 0.000 3.599 0.028
H12 #26 H10 #24 2.421 0.091 0.254 -0.163 0.000 2.970 0.022
H12 #26 H11 #25 2.966 -0.022 0.022 -0.044 0.000 2.970 0.022
H13 #27 C2 #4 2.922 0.264 0.530 -0.266 0.000 3.793 0.025
H13 #27 C4 #6 3.164 0.063 0.223 -0.160 0.000 3.793 0.025
H13 #27 C11 #13 3.058 0.044 0.206 -0.162 0.000 3.599 0.028
H13 #27 H10 #24 2.365 0.138 0.327 -0.189 0.000 2.970 0.022
H14 #28 C2 #4 3.463 -0.012 0.077 -0.089 0.000 3.793 0.025
H14 #28 C4 #6 2.586 1.147 1.728 -0.582 0.000 3.793 0.025
H14 #28 C5 #7 3.973 -0.023 0.014 -0.036 0.000 3.793 0.025
H14 #28 H1 #15 2.316 0.193 0.410 -0.216 0.000 2.970 0.022
H15 #29 N1 #1 3.685 -0.027 0.012 -0.039 -9.337 3.409 0.033
H15 #29 C2 #4 3.437 -0.009 0.084 -0.093 -1.537 3.793 0.025
H15 #29 C3 #5 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025
H15 #29 C4 #6 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H15 #29 C7 #9 2.702 0.431 0.790 -0.359 4.229 3.599 0.028
H15 #29 C8 #10 3.404 -0.005 0.095 -0.100 2.625 3.793 0.025
H15 #29 H2 #16 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H15 #29 H8 #22 2.399 0.108 0.281 -0.173 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,5-DIMETHYL-2,3-EPOXY-4-HYDROXY-1-OXO-1,2,3,4-TETRAHYDRO-N 981051408
New Structure Name/Conformational Index: CUCDAF
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 has 2 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OR O3 #3 O=CR C1 #4 CR
C2 #5 CR3R C3 #6 CR3R C4 #7 C=OR C5 #8 CB
C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB
C10 #13 CB C11 #14 CR C12 #15 CR H2 #16 HC
H3 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H101 #21 HOR H111 #22 HC H112 #23 HC H113 #24 HC
H121 #25 HC H122 #26 HC H123 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 7 C1 #4 1
C2 #5 22 C3 #6 22 C4 #7 3 C5 #8 37
C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37
C10 #13 37 C11 #14 1 C12 #15 1 H2 #16 5
H3 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H101 #21 21 H111 #22 5 H112 #23 5 H113 #24 5
H121 #25 5 H122 #26 5 H123 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H2 #16 0.000
H3 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H101 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H121 #25 0.000 H122 #26 0.000 H123 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.680 O2 #2 -0.296 O3 #3 -0.570 C1 #4 0.518
C2 #5 -0.047 C3 #6 0.048 C4 #7 0.484 C5 #8 -0.150
C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.143 C9 #12 -0.143
C10 #13 0.086 C11 #14 0.000 C12 #15 0.143 H2 #16 0.100
H3 #17 0.100 H5 #18 0.150 H6 #19 0.150 H7 #20 0.150
H101 #21 0.400 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H121 #25 0.000 H122 #26 0.000 H123 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 62.58537
Bond Stretching 4.44556
Angle Bending 4.14821
Out-of-Plane Bending 0.03834
Stretch-Bend 1.09477
Bond Torsion
Rotatable Bonds 1.96133
Ring Bonds 6.27666
Total Torsion 8.23798
Nonbonded
vdW Repulsion 62.14216
vdW Attraction -32.78998
Net vdW 29.35218
Electrostatic 15.26831
RMS gradient = 3.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 6 1 0 1.426 1.418 0.008 0.021 5.047
O1 #1 H101 #21 6 21 0 0.975 0.972 0.003 0.005 7.794
O2 #2 C2 #5 6 22 0 1.436 1.433 0.003 0.002 4.556
O2 #2 C3 #6 6 22 0 1.446 1.433 0.013 0.053 4.556
O3 #3 C4 #7 7 3 0 1.224 1.222 0.002 0.002 12.950
C1 #4 C2 #5 1 22 0 1.507 1.482 0.025 0.182 4.286
C1 #4 C9 #12 1 37 0 1.537 1.486 0.051 0.853 4.957
C1 #4 C11 #14 1 1 0 1.536 1.508 0.028 0.234 4.258
C2 #5 C3 #6 22 22 0 1.492 1.499 -0.007 0.016 3.969
C2 #5 H2 #16 22 5 0 1.082 1.082 0.000 0.000 5.191
C3 #6 C4 #7 22 3 0 1.471 1.465 0.006 0.011 4.593
C3 #6 H3 #17 22 5 0 1.083 1.082 0.001 0.000 5.191
C4 #7 C10 #13 3 37 1 1.485 1.457 0.028 0.243 4.488
C5 #8 C6 #9 37 37 0 1.387 1.374 0.013 0.064 5.573
C5 #8 C10 #13 37 37 0 1.403 1.374 0.029 0.312 5.573
C5 #8 H5 #18 37 5 0 1.089 1.084 0.005 0.009 5.306
C6 #9 C7 #10 37 37 0 1.390 1.374 0.016 0.104 5.573
C6 #9 H6 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #10 C8 #11 37 37 0 1.410 1.374 0.036 0.486 5.573
C7 #10 H7 #20 37 5 0 1.089 1.084 0.005 0.011 5.306
C8 #11 C9 #12 37 37 0 1.424 1.374 0.050 0.907 5.573
C8 #11 C12 #15 37 1 0 1.509 1.486 0.023 0.187 4.957
C9 #12 C10 #13 37 37 0 1.419 1.374 0.045 0.729 5.573
C11 #14 H111 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #14 H112 #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C11 #14 H113 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #15 H121 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H122 #26 1 5 0 1.092 1.093 -0.001 0.001 4.766
C12 #15 H123 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 4.4456
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 H101 1 6 21 0 105.893 106.503 -0.610 0.006 0.793
C2 O2 #2 C3 22 6 22 3 62.348 58.680 3.668 0.070 0.242
O1 C1 #4 C2 6 1 22 0 105.491 108.913 -3.422 0.338 1.287
O1 C1 #4 C9 6 1 37 0 110.709 107.978 2.731 0.141 0.878
O1 C1 #4 C11 6 1 1 0 108.452 108.133 0.319 0.002 0.992
C2 C1 #4 C9 22 1 37 0 113.877 108.586 5.291 0.613 1.037
C2 C1 #4 C11 22 1 1 0 108.337 110.125 -1.788 0.071 1.001
C9 C1 #4 C11 37 1 1 0 109.764 108.617 1.147 0.022 0.756
O2 C2 #5 C1 6 22 1 0 116.025 113.545 2.480 0.156 1.179
O2 C2 #5 C3 6 22 22 3 59.166 60.711 -1.545 0.011 0.205
O2 C2 #5 H2 6 22 5 0 116.942 117.836 -0.894 0.012 0.683
C1 C2 #5 C3 1 22 22 0 120.699 118.246 2.453 0.113 0.871
C1 C2 #5 H2 1 22 5 0 113.692 111.788 1.904 0.047 0.604
C3 C2 #5 H2 22 22 5 0 119.360 117.875 1.485 0.028 0.583
O2 C3 #6 C2 6 22 22 3 58.486 60.711 -2.225 0.023 0.205
O2 C3 #6 C4 6 22 3 0 114.846 113.646 1.200 0.037 1.184
O2 C3 #6 H3 6 22 5 0 117.162 117.836 -0.674 0.007 0.683
C2 C3 #6 C4 22 22 3 0 119.077 119.252 -0.175 0.001 0.861
C2 C3 #6 H3 22 22 5 0 118.308 117.875 0.433 0.002 0.583
C4 C3 #6 H3 3 22 5 0 116.255 116.738 -0.483 0.003 0.559
O3 C4 #7 C3 7 3 22 0 120.151 121.851 -1.700 0.070 1.093
O3 C4 #7 C10 7 3 37 1 122.209 119.968 2.241 0.080 0.734
C3 C4 #7 C10 22 3 37 1 117.640 114.995 2.645 0.141 0.940
C6 C5 #8 C10 37 37 37 0 120.184 119.977 0.207 0.001 0.669
C6 C5 #8 H5 37 37 5 0 119.383 120.571 -1.188 0.018 0.563
C10 C5 #8 H5 37 37 5 0 120.427 120.571 -0.144 0.000 0.563
C5 C6 #9 C7 37 37 37 0 119.527 119.977 -0.450 0.003 0.669
C5 C6 #9 H6 37 37 5 0 120.208 120.571 -0.363 0.002 0.563
C7 C6 #9 H6 37 37 5 0 120.263 120.571 -0.308 0.001 0.563
C6 C7 #10 C8 37 37 37 0 121.462 119.977 1.485 0.032 0.669
C6 C7 #10 H7 37 37 5 0 118.367 120.571 -2.204 0.061 0.563
C8 C7 #10 H7 37 37 5 0 120.170 120.571 -0.401 0.002 0.563
C7 C8 #11 C9 37 37 37 0 119.803 119.977 -0.174 0.000 0.669
C7 C8 #11 C12 37 37 1 0 116.531 120.419 -3.888 0.273 0.803
C9 C8 #11 C12 37 37 1 0 123.633 120.419 3.214 0.178 0.803
C1 C9 #12 C8 1 37 37 0 122.383 120.419 1.964 0.067 0.803
C1 C9 #12 C10 1 37 37 0 120.148 120.419 -0.271 0.001 0.803
C8 C9 #12 C10 37 37 37 0 117.371 119.977 -2.606 0.101 0.669
C4 C10 #13 C5 3 37 37 1 116.601 114.475 2.126 0.078 0.798
C4 C10 #13 C9 3 37 37 1 121.747 114.475 7.272 0.878 0.798
C5 C10 #13 C9 37 37 37 0 121.636 119.977 1.659 0.040 0.669
C1 C11 #14 H111 1 1 5 0 112.398 110.549 1.849 0.047 0.636
C1 C11 #14 H112 1 1 5 0 110.791 110.549 0.242 0.001 0.636
C1 C11 #14 H113 1 1 5 0 111.496 110.549 0.947 0.012 0.636
H111 C11 #14 H112 5 1 5 0 106.219 108.836 -2.617 0.079 0.516
H111 C11 #14 H113 5 1 5 0 107.784 108.836 -1.052 0.013 0.516
H112 C11 #14 H113 5 1 5 0 107.895 108.836 -0.941 0.010 0.516
C8 C12 #15 H121 37 1 5 0 110.097 109.491 0.606 0.005 0.627
C8 C12 #15 H122 37 1 5 0 111.969 109.491 2.478 0.083 0.627
C8 C12 #15 H123 37 1 5 0 111.206 109.491 1.715 0.040 0.627
H121 C12 #15 H122 5 1 5 0 109.961 108.836 1.125 0.014 0.516
H121 C12 #15 H123 5 1 5 0 107.430 108.836 -1.406 0.023 0.516
H122 C12 #15 H123 5 1 5 0 106.010 108.836 -2.826 0.092 0.516
TOTAL ANGLE STRAIN ENERGY = 4.1482
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 H101 1 6 21 0 105.893 -0.610 0.008 -0.003 0.256
H101 O1 #1 C1 21 6 1 0 105.893 -0.610 0.003 -0.001 0.143
C2 O2 #2 C3 22 6 22 5 62.348 3.668 0.003 0.007 0.300
C3 O2 #2 C2 22 6 22 5 62.348 3.668 0.013 0.036 0.300
O1 C1 #4 C2 6 1 22 0 105.491 -3.422 0.008 -0.020 0.300
C2 C1 #4 O1 22 1 6 0 105.491 -3.422 0.025 -0.064 0.300
O1 C1 #4 C9 6 1 37 0 110.709 2.731 0.008 0.016 0.310
C9 C1 #4 O1 37 1 6 0 110.709 2.731 0.051 0.056 0.160
O1 C1 #4 C11 6 1 1 0 108.452 0.319 0.008 0.003 0.417
C11 C1 #4 O1 1 1 6 0 108.452 0.319 0.028 0.004 0.173
C2 C1 #4 C9 22 1 37 0 113.877 5.291 0.025 0.099 0.300
C9 C1 #4 C2 37 1 22 0 113.877 5.291 0.051 0.205 0.300
C2 C1 #4 C11 22 1 1 0 108.337 -1.788 0.025 -0.034 0.300
C11 C1 #4 C2 1 1 22 0 108.337 -1.788 0.028 -0.038 0.300
C9 C1 #4 C11 37 1 1 0 109.764 1.147 0.051 0.039 0.260
C11 C1 #4 C9 1 1 37 0 109.764 1.147 0.028 0.012 0.152
O2 C2 #5 C1 6 22 1 0 116.025 2.480 0.003 0.005 0.300
C1 C2 #5 O2 1 22 6 0 116.025 2.480 0.025 0.047 0.300
O2 C2 #5 C3 6 22 22 5 59.166 -1.545 0.003 -0.003 0.300
C3 C2 #5 O2 22 22 6 5 59.166 -1.545 -0.007 0.009 0.300
O2 C2 #5 H2 6 22 5 0 116.942 -0.894 0.003 -0.002 0.300
H2 C2 #5 O2 5 22 6 0 116.942 -0.894 0.000 0.000 0.100
C1 C2 #5 C3 1 22 22 0 120.699 2.453 0.025 0.031 0.199
C3 C2 #5 C1 22 22 1 0 120.699 2.453 -0.007 -0.002 0.039
C1 C2 #5 H2 1 22 5 0 113.692 1.904 0.025 0.008 0.067
H2 C2 #5 C1 5 22 1 0 113.692 1.904 0.000 0.000 0.174
C3 C2 #5 H2 22 22 5 0 119.360 1.485 -0.007 -0.003 0.108
H2 C2 #5 C3 5 22 22 0 119.360 1.485 0.000 0.000 0.181
O2 C3 #6 C2 6 22 22 5 58.486 -2.225 0.013 -0.022 0.300
C2 C3 #6 O2 22 22 6 5 58.486 -2.225 -0.007 0.012 0.300
O2 C3 #6 C4 6 22 3 0 114.846 1.200 0.013 0.012 0.300
C4 C3 #6 O2 3 22 6 0 114.846 1.200 0.006 0.005 0.300
O2 C3 #6 H3 6 22 5 0 117.162 -0.674 0.013 -0.007 0.300
H3 C3 #6 O2 5 22 6 0 117.162 -0.674 0.001 0.000 0.100
C2 C3 #6 C4 22 22 3 0 119.077 -0.175 -0.007 0.001 0.300
C4 C3 #6 C2 3 22 22 0 119.077 -0.175 0.006 -0.001 0.300
C2 C3 #6 H3 22 22 5 0 118.308 0.433 -0.007 -0.001 0.108
H3 C3 #6 C2 5 22 22 0 118.308 0.433 0.001 0.000 0.181
C4 C3 #6 H3 3 22 5 0 116.255 -0.483 0.006 -0.002 0.300
H3 C3 #6 C4 5 22 3 0 116.255 -0.483 0.001 0.000 0.100
O3 C4 #7 C3 7 3 22 0 120.151 -1.700 0.002 -0.002 0.300
C3 C4 #7 O3 22 3 7 0 120.151 -1.700 0.006 -0.007 0.300
O3 C4 #7 C10 7 3 37 2 122.209 2.241 0.002 0.006 0.707
C10 C4 #7 O3 37 3 7 2 122.209 2.241 0.028 0.001 0.007
C3 C4 #7 C10 22 3 37 2 117.640 2.645 0.006 0.011 0.300
C10 C4 #7 C3 37 3 22 2 117.640 2.645 0.028 0.056 0.300
C6 C5 #8 C10 37 37 37 0 120.184 0.207 0.013 -0.003 -0.411
C10 C5 #8 C6 37 37 37 0 120.184 0.207 0.029 -0.006 -0.411
C6 C5 #8 H5 37 37 5 0 119.383 -1.188 0.013 -0.010 0.250
H5 C5 #8 C6 5 37 37 0 119.383 -1.188 0.005 -0.004 0.279
C10 C5 #8 H5 37 37 5 0 120.427 -0.144 0.029 -0.003 0.250
H5 C5 #8 C10 5 37 37 0 120.427 -0.144 0.005 0.000 0.279
C5 C6 #9 C7 37 37 37 0 119.527 -0.450 0.013 0.006 -0.411
C7 C6 #9 C5 37 37 37 0 119.527 -0.450 0.016 0.008 -0.411
C5 C6 #9 H6 37 37 5 0 120.208 -0.363 0.013 -0.003 0.250
H6 C6 #9 C5 5 37 37 0 120.208 -0.363 0.003 -0.001 0.279
C7 C6 #9 H6 37 37 5 0 120.263 -0.308 0.016 -0.003 0.250
H6 C6 #9 C7 5 37 37 0 120.263 -0.308 0.003 -0.001 0.279
C6 C7 #10 C8 37 37 37 0 121.462 1.485 0.016 -0.025 -0.411
C8 C7 #10 C6 37 37 37 0 121.462 1.485 0.036 -0.055 -0.411
C6 C7 #10 H7 37 37 5 0 118.367 -2.204 0.016 -0.023 0.250
H7 C7 #10 C6 5 37 37 0 118.367 -2.204 0.005 -0.008 0.279
C8 C7 #10 H7 37 37 5 0 120.170 -0.401 0.036 -0.009 0.250
H7 C7 #10 C8 5 37 37 0 120.170 -0.401 0.005 -0.002 0.279
C7 C8 #11 C9 37 37 37 0 119.803 -0.174 0.036 0.006 -0.411
C9 C8 #11 C7 37 37 37 0 119.803 -0.174 0.050 0.009 -0.411
C7 C8 #11 C12 37 37 1 0 116.531 -3.888 0.036 -0.110 0.311
C12 C8 #11 C7 1 37 37 0 116.531 -3.888 0.023 -0.111 0.485
C9 C8 #11 C12 37 37 1 0 123.633 3.214 0.050 0.125 0.311
C12 C8 #11 C9 1 37 37 0 123.633 3.214 0.023 0.092 0.485
C1 C9 #12 C8 1 37 37 0 122.383 1.964 0.051 0.123 0.485
C8 C9 #12 C1 37 37 1 0 122.383 1.964 0.050 0.077 0.311
C1 C9 #12 C10 1 37 37 0 120.148 -0.271 0.051 -0.017 0.485
C10 C9 #12 C1 37 37 1 0 120.148 -0.271 0.045 -0.009 0.311
C8 C9 #12 C10 37 37 37 0 117.371 -2.606 0.050 0.134 -0.411
C10 C9 #12 C8 37 37 37 0 117.371 -2.606 0.045 0.120 -0.411
C4 C10 #13 C5 3 37 37 1 116.601 2.126 0.028 0.027 0.179
C5 C10 #13 C4 37 37 3 1 116.601 2.126 0.029 0.033 0.217
C4 C10 #13 C9 3 37 37 1 121.747 7.272 0.028 0.092 0.179
C9 C10 #13 C4 37 37 3 1 121.747 7.272 0.045 0.177 0.217
C5 C10 #13 C9 37 37 37 0 121.636 1.659 0.029 -0.049 -0.411
C9 C10 #13 C5 37 37 37 0 121.636 1.659 0.045 -0.076 -0.411
C1 C11 #14 H111 1 1 5 0 112.398 1.849 0.028 0.030 0.227
H111 C11 #14 C1 5 1 1 0 112.398 1.849 0.001 0.000 0.070
C1 C11 #14 H112 1 1 5 0 110.791 0.242 0.028 0.004 0.227
H112 C11 #14 C1 5 1 1 0 110.791 0.242 0.004 0.000 0.070
C1 C11 #14 H113 1 1 5 0 111.496 0.947 0.028 0.015 0.227
H113 C11 #14 C1 5 1 1 0 111.496 0.947 0.003 0.001 0.070
H111 C11 #14 H112 5 1 5 0 106.219 -2.617 0.001 -0.001 0.115
H112 C11 #14 H111 5 1 5 0 106.219 -2.617 0.004 -0.003 0.115
H111 C11 #14 H113 5 1 5 0 107.784 -1.052 0.001 0.000 0.115
H113 C11 #14 H111 5 1 5 0 107.784 -1.052 0.003 -0.001 0.115
H112 C11 #14 H113 5 1 5 0 107.895 -0.941 0.004 -0.001 0.115
H113 C11 #14 H112 5 1 5 0 107.895 -0.941 0.003 -0.001 0.115
C8 C12 #15 H121 37 1 5 0 110.097 0.606 0.023 0.010 0.287
H121 C12 #15 C8 5 1 37 0 110.097 0.606 0.001 0.000 0.074
C8 C12 #15 H122 37 1 5 0 111.969 2.478 0.023 0.042 0.287
H122 C12 #15 C8 5 1 37 0 111.969 2.478 -0.001 -0.001 0.074
C8 C12 #15 H123 37 1 5 0 111.206 1.715 0.023 0.029 0.287
H123 C12 #15 C8 5 1 37 0 111.206 1.715 0.003 0.001 0.074
H121 C12 #15 H122 5 1 5 0 109.961 1.125 0.001 0.000 0.115
H122 C12 #15 H121 5 1 5 0 109.961 1.125 -0.001 0.000 0.115
H121 C12 #15 H123 5 1 5 0 107.430 -1.406 0.001 -0.001 0.115
H123 C12 #15 H121 5 1 5 0 107.430 -1.406 0.003 -0.001 0.115
H122 C12 #15 H123 5 1 5 0 106.010 -2.826 -0.001 0.001 0.115
H123 C12 #15 H122 5 1 5 0 106.010 -2.826 0.003 -0.003 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.0948
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 C4 C3 C10 #13 7 3 22 37 0.199 0.000 0.130
O3 C4 C10 C3 #6 7 3 37 22 -0.203 0.000 0.130
C3 C4 C10 O3 #3 22 3 37 7 0.194 0.000 0.130
C6 C5 C10 H5 #18 37 37 37 5 -0.762 0.000 0.015
C6 C5 H5 C10 #13 37 37 5 37 0.756 0.000 0.015
C10 C5 H5 C6 #9 37 37 5 37 -0.764 0.000 0.015
C5 C6 C7 H6 #19 37 37 37 5 0.417 0.000 0.015
C5 C6 H6 C7 #10 37 37 5 37 -0.420 0.000 0.015
C7 C6 H6 C5 #8 37 37 5 37 0.420 0.000 0.015
C6 C7 C8 H7 #20 37 37 37 5 -0.290 0.000 0.015
C6 C7 H7 C8 #11 37 37 5 37 0.281 0.000 0.015
C8 C7 H7 C6 #9 37 37 5 37 -0.286 0.000 0.015
C7 C8 C9 C12 #15 37 37 37 1 1.793 0.003 0.040
C7 C8 C12 C9 #12 37 37 1 37 -1.739 0.003 0.040
C9 C8 C12 C7 #10 37 37 1 37 1.868 0.003 0.040
C1 C9 C8 C10 #13 1 37 37 37 -3.209 0.009 0.040
C1 C9 C10 C8 #11 1 37 37 37 3.134 0.009 0.040
C8 C9 C10 C1 #4 37 37 37 1 -3.051 0.008 0.040
C4 C10 C5 C9 #12 3 37 37 37 -1.225 0.001 0.027
C4 C10 C9 C5 #8 3 37 37 37 1.288 0.001 0.027
C5 C10 C9 C4 #7 37 37 37 3 -1.286 0.001 0.027
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0383
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 C2 #5 O2 6 1 22 6 0 75.403 0.036 0.000 0.000 0.236
O1 C1 #4 C2 #5 C3 6 1 22 22 0 143.475 0.158 0.000 0.000 0.236
O1 C1 #4 C2 #5 H2 6 1 22 5 0 -64.492 0.003 0.000 0.000 0.236
O1 C1 #4 C9 #12 C8 6 1 37 37 0 40.689 0.035 0.000 0.000 0.150
O1 C1 #4 C9 #12 C10 6 1 37 37 0 -143.022 0.102 0.000 0.000 0.150
O1 C1 #4 C11 #14 H111 6 1 1 5 0 -62.935 0.376 -0.654 1.072 0.279
O1 C1 #4 C11 #14 H112 6 1 1 5 0 55.726 0.224 -0.654 1.072 0.279
O1 C1 #4 C11 #14 H113 6 1 1 5 0 175.910 0.008 -0.654 1.072 0.279
O2 C2 #5 C1 #4 C9 6 22 1 37 0 -46.196 0.030 0.000 0.000 0.236
O2 C2 #5 C1 #4 C11 6 22 1 1 0 -168.628 0.020 0.000 0.000 0.236
O2 C2 #5 C3 #6 C4 6 22 22 3 0 102.886 0.192 0.000 0.000 0.236
O2 C2 #5 C3 #6 H3 6 22 22 5 0 -106.139 0.206 0.000 0.000 0.236
O2 C3 #6 C2 #5 C1 6 22 22 1 0 -103.878 0.196 0.000 0.000 0.236
O2 C3 #6 C2 #5 H2 6 22 22 5 0 105.642 0.204 0.000 0.000 0.236
O2 C3 #6 C4 #7 O3 6 22 3 7 0 -132.178 0.580 0.000 0.400 0.400
O2 C3 #6 C4 #7 C10 6 22 3 37 2 47.597 0.000 0.000 0.000 0.000
O3 C4 #7 C3 #6 C2 7 3 22 22 0 161.500 0.127 0.000 0.400 0.400
O3 C4 #7 C3 #6 H3 7 3 22 5 0 9.944 0.385 0.000 0.400 0.400
O3 C4 #7 C10 #13 C5 7 3 37 37 1 17.806 0.211 0.000 2.256 0.000
O3 C4 #7 C10 #13 C9 7 3 37 37 1 -163.634 0.179 0.000 2.256 0.000
C1 C2 #5 O2 #2 C3 1 22 6 22 0 111.728 0.207 0.000 0.000 0.217
C1 C2 #5 C3 #6 C4 1 22 22 3 0 -0.992 0.236 0.000 0.000 0.236
C1 C2 #5 C3 #6 H3 1 22 22 5 0 149.983 0.118 0.000 0.000 0.236
C1 C9 #12 C8 #11 C7 1 37 37 37 0 176.848 0.021 0.000 7.000 0.000
C1 C9 #12 C8 #11 C12 1 37 37 1 0 -5.305 0.060 0.000 7.000 0.000
C1 C9 #12 C10 #13 C4 1 37 37 3 0 5.711 0.069 0.000 7.000 0.000
C1 C9 #12 C10 #13 C5 1 37 37 37 0 -175.802 0.038 0.000 7.000 0.000
C2 O2 #2 C3 #6 C4 22 6 22 3 0 -110.139 0.203 0.000 0.000 0.217
C2 O2 #2 C3 #6 H3 22 6 22 5 0 108.096 0.197 0.000 0.000 0.217
C2 C1 #4 O1 #1 H101 22 1 6 21 0 -64.979 0.003 0.000 0.000 0.200
C2 C1 #4 C9 #12 C8 22 1 37 37 0 159.349 0.053 0.000 0.000 0.200
C2 C1 #4 C9 #12 C10 22 1 37 37 0 -24.362 0.129 0.000 0.000 0.200
C2 C1 #4 C11 #14 H111 22 1 1 5 0 -176.965 0.002 0.000 0.000 0.300
C2 C1 #4 C11 #14 H112 22 1 1 5 0 -58.304 0.001 0.000 0.000 0.300
C2 C1 #4 C11 #14 H113 22 1 1 5 0 61.879 0.001 0.000 0.000 0.300
C2 C3 #6 C4 #7 C10 22 22 3 37 2 -18.724 0.000 0.000 0.000 0.000
C3 O2 #2 C2 #5 H2 22 6 22 5 0 -109.702 0.202 0.000 0.000 0.217
C3 C2 #5 C1 #4 C9 22 22 1 37 0 21.875 0.167 0.000 0.000 0.236
C3 C2 #5 C1 #4 C11 22 22 1 1 0 -100.556 0.180 0.000 0.000 0.236
C3 C4 #7 C10 #13 C5 22 3 37 37 1 -161.964 0.240 0.000 2.500 0.000
C3 C4 #7 C10 #13 C9 22 3 37 37 1 16.596 0.204 0.000 2.500 0.000
C4 C3 #6 C2 #5 H2 3 22 22 5 0 -151.472 0.109 0.000 0.000 0.236
C4 C10 #13 C5 #8 C6 3 37 37 37 0 177.561 0.013 0.000 7.000 0.000
C4 C10 #13 C5 #8 H5 3 37 37 5 0 -1.555 0.005 0.000 7.000 0.000
C4 C10 #13 C9 #12 C8 3 37 37 37 0 -177.819 0.010 0.000 7.000 0.000
C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.986 0.002 0.000 7.000 0.000
C5 C6 #9 C7 #10 H7 37 37 37 5 0 -179.344 0.001 0.000 7.000 0.000
C5 C10 #13 C9 #12 C8 37 37 37 37 0 0.669 0.001 0.000 7.000 0.000
C6 C5 #8 C10 #13 C9 37 37 37 37 0 -1.001 0.002 0.000 7.000 0.000
C6 C7 #10 C8 #11 C9 37 37 37 37 0 -1.303 0.004 0.000 7.000 0.000
C6 C7 #10 C8 #11 C12 37 37 37 1 0 -179.299 0.001 0.000 7.000 0.000
C7 C6 #9 C5 #8 C10 37 37 37 37 0 0.163 0.000 0.000 7.000 0.000
C7 C6 #9 C5 #8 H5 37 37 37 5 0 179.288 0.001 0.000 7.000 0.000
C7 C8 #11 C9 #12 C10 37 37 37 37 0 0.462 0.000 0.000 7.000 0.000
C7 C8 #11 C12 #15 H121 37 37 1 5 0 102.819 -0.082 0.000 -0.420 0.391
C7 C8 #11 C12 #15 H122 37 37 1 5 0 -134.527 0.124 0.000 -0.420 0.391
C7 C8 #11 C12 #15 H123 37 37 1 5 0 -16.134 0.293 0.000 -0.420 0.391
C8 C7 #10 C6 #9 H6 37 37 37 5 0 -179.497 0.001 0.000 7.000 0.000
C8 C9 #12 C1 #4 C11 37 37 1 1 0 -79.007 0.433 0.000 0.449 0.000
C9 C1 #4 O1 #1 H101 37 1 6 21 0 58.651 1.503 0.712 1.320 -0.507
C9 C1 #4 C2 #5 H2 37 1 22 5 0 173.908 0.006 0.000 0.000 0.236
C9 C1 #4 C11 #14 H111 37 1 1 5 0 58.131 0.001 0.000 0.000 0.389
C9 C1 #4 C11 #14 H112 37 1 1 5 0 176.792 0.003 0.000 0.000 0.389
C9 C1 #4 C11 #14 H113 37 1 1 5 0 -63.024 0.002 0.000 0.000 0.389
C9 C8 #11 C7 #10 H7 37 37 37 5 0 179.033 0.002 0.000 7.000 0.000
C9 C8 #11 C12 #15 H121 37 37 1 5 0 -75.093 -0.334 0.000 -0.420 0.391
C9 C8 #11 C12 #15 H122 37 37 1 5 0 47.561 -0.189 0.000 -0.420 0.391
C9 C8 #11 C12 #15 H123 37 37 1 5 0 165.954 0.026 0.000 -0.420 0.391
C9 C10 #13 C5 #8 H5 37 37 37 5 0 179.883 0.000 0.000 7.000 0.000
C10 C4 #7 C3 #6 H3 37 3 22 5 2 -170.281 0.000 0.000 0.000 0.000
C10 C5 #8 C6 #9 H6 37 37 37 5 0 -179.354 0.001 0.000 7.000 0.000
C10 C9 #12 C1 #4 C11 37 37 1 1 0 97.282 0.442 0.000 0.449 0.000
C10 C9 #12 C8 #11 C12 37 37 37 1 0 178.308 0.006 0.000 7.000 0.000
C11 C1 #4 O1 #1 H101 1 1 6 21 0 179.132 0.000 0.000 0.270 0.237
C11 C1 #4 C2 #5 H2 1 1 22 5 0 51.476 0.012 0.000 0.000 0.236
C12 C8 #11 C7 #10 H7 1 37 37 5 0 1.037 0.002 0.000 7.000 0.000
H2 C2 #5 C3 #6 H3 5 22 22 5 0 -0.496 0.236 0.000 0.000 0.236
H5 C5 #8 C6 #9 H6 5 37 37 5 0 -0.229 0.000 0.000 7.000 0.000
H6 C6 #9 C7 #10 H7 5 37 37 5 0 0.173 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.2380
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
46.582 29.352 62.142 -32.790 15.268 1.961
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.999 0.151 0.614 -0.463 16.439 3.558 0.076
O3 #3 O2 #2 3.458 -0.075 0.098 -0.173 11.979 3.526 0.076
C1 #4 O3 #3 4.163 -0.050 0.017 -0.067 -23.294 3.747 0.067
C2 #5 O3 #3 3.651 -0.063 0.101 -0.164 1.803 3.776 0.066
C3 #6 O1 #1 3.658 -0.063 0.108 -0.172 -2.192 3.799 0.067
C4 #7 O1 #1 4.201 -0.051 0.018 -0.069 -25.696 3.799 0.067
C4 #7 C1 #4 2.976 1.033 1.897 -0.864 20.648 3.961 0.068
C5 #8 O2 #2 4.178 -0.056 0.029 -0.085 3.487 3.936 0.063
C5 #8 O3 #3 2.796 1.724 2.797 -1.072 7.481 3.916 0.061
C5 #8 C1 #4 3.863 -0.058 0.131 -0.188 -4.950 4.075 0.067
C5 #8 C2 #5 4.309 -0.061 0.035 -0.096 0.537 4.095 0.067
C5 #8 C3 #6 3.767 -0.040 0.190 -0.231 -0.470 4.095 0.067
C6 #9 O3 #3 4.180 -0.053 0.026 -0.079 6.712 3.916 0.061
C6 #9 C1 #4 4.380 -0.057 0.026 -0.083 -5.831 4.075 0.067
C6 #9 C4 #7 3.745 -0.035 0.205 -0.240 -4.762 4.095 0.067
C7 #10 O1 #1 4.316 -0.050 0.019 -0.068 7.758 3.936 0.063
C7 #10 C1 #4 3.879 -0.059 0.124 -0.184 -4.930 4.075 0.067
C7 #10 C4 #7 4.260 -0.063 0.040 -0.103 -5.591 4.095 0.067
C8 #11 O1 #1 2.942 1.019 1.844 -0.825 8.122 3.936 0.063
C8 #11 O2 #2 4.196 -0.055 0.027 -0.082 3.322 3.936 0.063
C8 #11 C2 #5 3.862 -0.056 0.140 -0.196 0.429 4.095 0.067
C8 #11 C3 #6 4.348 -0.060 0.031 -0.090 -0.520 4.095 0.067
C8 #11 C4 #7 3.813 -0.049 0.165 -0.213 -4.477 4.095 0.067
C8 #11 C5 #8 2.810 3.757 5.547 -1.790 1.875 4.193 0.068
C9 #12 O2 #2 2.957 0.955 1.754 -0.799 3.518 3.936 0.063
C9 #12 O3 #3 3.639 -0.043 0.153 -0.197 5.523 3.916 0.061
C9 #12 C3 #6 2.938 1.799 2.944 -1.145 -0.574 4.095 0.067
C9 #12 C6 #9 2.844 3.332 4.989 -1.658 1.852 4.193 0.068
C10 #13 O1 #1 3.672 -0.047 0.150 -0.197 -3.923 3.936 0.063
C10 #13 O2 #2 2.963 0.927 1.714 -0.787 -2.109 3.936 0.063
C10 #13 C2 #5 2.916 1.959 3.161 -1.201 -0.340 4.095 0.067
C10 #13 C7 #10 2.777 4.208 6.135 -1.927 -1.139 4.193 0.068
C11 #14 O2 #2 3.787 -0.068 0.064 -0.132 0.000 3.771 0.068
C11 #14 C3 #6 3.468 0.028 0.350 -0.322 0.000 3.961 0.068
C11 #14 C4 #7 3.758 -0.059 0.132 -0.191 0.000 3.961 0.068
C11 #14 C5 #8 4.614 -0.046 0.013 -0.059 0.000 4.075 0.067
C11 #14 C7 #10 4.521 -0.050 0.017 -0.067 0.000 4.075 0.067
C11 #14 C8 #11 3.290 0.336 0.870 -0.534 0.000 4.075 0.067
C11 #14 C10 #13 3.423 0.145 0.558 -0.414 0.000 4.075 0.067
C12 #15 O1 #1 2.801 1.200 2.132 -0.931 -11.367 3.771 0.068
C12 #15 C1 #4 3.086 0.565 1.224 -0.659 5.909 3.938 0.068
C12 #15 C2 #5 4.516 -0.045 0.012 -0.057 -0.491 3.961 0.068
C12 #15 C5 #8 4.316 -0.060 0.032 -0.091 -1.637 4.075 0.067
C12 #15 C6 #9 3.785 -0.047 0.168 -0.215 -1.398 4.075 0.067
C12 #15 C10 #13 3.849 -0.056 0.137 -0.193 0.790 4.075 0.067
C12 #15 C11 #14 3.542 -0.017 0.254 -0.270 0.000 3.938 0.068
H2 #16 O1 #1 2.663 0.206 0.504 -0.298 -6.243 3.325 0.035
H2 #16 C4 #7 3.488 -0.026 0.046 -0.072 3.406 3.633 0.027
H2 #16 C9 #12 3.508 -0.016 0.066 -0.082 -1.005 3.793 0.025
H2 #16 C10 #13 3.966 -0.023 0.014 -0.037 0.713 3.793 0.025
H2 #16 C11 #14 2.681 0.476 0.854 -0.377 0.000 3.599 0.028
H3 #17 O3 #3 2.572 0.299 0.649 -0.350 -5.415 3.280 0.036
H3 #17 C1 #4 3.525 -0.028 0.037 -0.064 3.612 3.599 0.028
H3 #17 C9 #12 3.990 -0.022 0.013 -0.035 -1.179 3.793 0.025
H3 #17 C10 #13 3.487 -0.014 0.071 -0.085 0.607 3.793 0.025
H3 #17 H2 #16 2.536 0.029 0.150 -0.121 0.963 2.970 0.022
H5 #18 O3 #3 2.491 0.477 0.907 -0.430 -11.174 3.280 0.036
H5 #18 C4 #7 2.648 0.612 1.037 -0.424 6.699 3.633 0.027
H5 #18 C7 #10 3.384 -0.002 0.102 -0.103 -1.632 3.793 0.025
H5 #18 C8 #11 3.899 -0.024 0.017 -0.041 -1.810 3.793 0.025
H5 #18 C9 #12 3.448 -0.011 0.081 -0.092 -1.533 3.793 0.025
H6 #19 C8 #11 3.426 -0.008 0.087 -0.095 -1.542 3.793 0.025
H6 #19 C9 #12 3.931 -0.023 0.016 -0.039 -1.795 3.793 0.025
H6 #19 C10 #13 3.405 -0.005 0.094 -0.099 0.932 3.793 0.025
H6 #19 H5 #18 2.468 0.061 0.205 -0.144 2.226 2.970 0.022
H7 #20 C5 #8 3.377 -0.001 0.104 -0.105 -1.635 3.793 0.025
H7 #20 C9 #12 3.442 -0.010 0.083 -0.093 -1.535 3.793 0.025
H7 #20 C10 #13 3.866 -0.024 0.019 -0.043 1.096 3.793 0.025
H7 #20 C12 #15 2.663 0.519 0.913 -0.394 1.976 3.599 0.028
H7 #20 H6 #19 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H101 #21 C2 #5 2.495 0.456 0.856 -0.400 -1.840 3.299 0.033
H101 #21 C8 #11 3.031 -0.001 0.132 -0.133 -6.186 3.403 0.031
H101 #21 C9 #12 2.558 0.473 0.870 -0.397 -5.481 3.403 0.031
H101 #21 C10 #13 3.635 -0.027 0.013 -0.041 3.107 3.403 0.031
H101 #21 C11 #14 3.238 -0.033 0.038 -0.071 0.000 3.276 0.033
H101 #21 C12 #15 3.028 -0.022 0.089 -0.111 6.193 3.276 0.033
H111 #22 O1 #1 2.718 0.140 0.402 -0.261 0.000 3.325 0.035
H111 #22 C2 #5 3.442 -0.024 0.054 -0.078 0.000 3.633 0.027
H111 #22 C8 #11 3.057 0.128 0.327 -0.199 0.000 3.793 0.025
H111 #22 C9 #12 2.773 0.529 0.902 -0.373 0.000 3.793 0.025
H111 #22 C10 #13 3.851 -0.024 0.020 -0.044 0.000 3.793 0.025
H111 #22 C12 #15 2.997 0.075 0.259 -0.184 0.000 3.599 0.028
H112 #23 O1 #1 2.640 0.239 0.554 -0.316 0.000 3.325 0.035
H112 #23 C2 #5 2.705 0.471 0.842 -0.371 0.000 3.633 0.027
H112 #23 C3 #6 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027
H112 #23 C9 #12 3.477 -0.014 0.073 -0.087 0.000 3.793 0.025
H112 #23 H2 #16 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H113 #24 O1 #1 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H113 #24 C2 #5 2.744 0.390 0.728 -0.338 0.000 3.633 0.027
H113 #24 C3 #6 3.309 -0.013 0.088 -0.101 0.000 3.633 0.027
H113 #24 C4 #7 3.400 -0.021 0.063 -0.085 0.000 3.633 0.027
H113 #24 C8 #11 3.712 -0.024 0.032 -0.057 0.000 3.793 0.025
H113 #24 C9 #12 2.799 0.470 0.821 -0.351 0.000 3.793 0.025
H113 #24 C10 #13 3.280 0.021 0.147 -0.127 0.000 3.793 0.025
H113 #24 H2 #16 3.014 -0.021 0.018 -0.039 0.000 2.970 0.022
H121 #25 O1 #1 2.586 0.330 0.691 -0.360 0.000 3.325 0.035
H121 #25 C1 #4 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H121 #25 C7 #10 3.090 0.105 0.291 -0.186 0.000 3.793 0.025
H121 #25 C9 #12 2.998 0.179 0.405 -0.226 0.000 3.793 0.025
H121 #25 H101 #21 2.548 -0.010 0.066 -0.077 0.000 2.792 0.021
H122 #26 O1 #1 2.598 0.307 0.656 -0.349 0.000 3.325 0.035
H122 #26 C1 #4 2.893 0.153 0.385 -0.232 0.000 3.599 0.028
H122 #26 C7 #10 3.301 0.015 0.136 -0.121 0.000 3.793 0.025
H122 #26 C9 #12 2.852 0.370 0.681 -0.311 0.000 3.793 0.025
H122 #26 C11 #14 2.919 0.130 0.349 -0.219 0.000 3.599 0.028
H122 #26 H111 #22 2.186 0.426 0.739 -0.313 0.000 2.970 0.022
H123 #27 C6 #9 3.953 -0.023 0.014 -0.038 0.000 3.793 0.025
H123 #27 C7 #10 2.567 1.235 1.844 -0.609 0.000 3.793 0.025
H123 #27 C9 #12 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025
H123 #27 H7 #20 2.290 0.229 0.462 -0.233 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(1ALPHA,4BETA,5ALPHA)-1,5-DIACETYL-4-HYDROXY-4-METHYLBICYCL 981051408
New Structure Name/Conformational Index: CUCHOX
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O2 #1 OR C10 #2 CR O3 #3 O=CR C2 #4 C=OR
O4 #5 O=CR C1 #6 CR3R C3 #7 CR C7 #8 C=OR
C4 #9 CR C5 #10 CR3R C9 #11 C=OR C6 #12 CR3R
C11 #13 CR O1 #14 O=CR C8 #15 CR H2 #16 HOR
H61 #17 HC H62 #18 HC H31 #19 HC H32 #20 HC
H111 #21 HC H112 #22 HC H113 #23 HC H101 #24 HC
H102 #25 HC H103 #26 HC H81 #27 HC H82 #28 HC
H83 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O2 #1 6 C10 #2 1 O3 #3 7 C2 #4 3
O4 #5 7 C1 #6 22 C3 #7 1 C7 #8 3
C4 #9 1 C5 #10 22 C9 #11 3 C6 #12 22
C11 #13 1 O1 #14 7 C8 #15 1 H2 #16 21
H61 #17 5 H62 #18 5 H31 #19 5 H32 #20 5
H111 #21 5 H112 #22 5 H113 #23 5 H101 #24 5
H102 #25 5 H103 #26 5 H81 #27 5 H82 #28 5
H83 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O2 #1 0.000 C10 #2 0.000 O3 #3 0.000 C2 #4 0.000
O4 #5 0.000 C1 #6 0.000 C3 #7 0.000 C7 #8 0.000
C4 #9 0.000 C5 #10 0.000 C9 #11 0.000 C6 #12 0.000
C11 #13 0.000 O1 #14 0.000 C8 #15 0.000 H2 #16 0.000
H61 #17 0.000 H62 #18 0.000 H31 #19 0.000 H32 #20 0.000
H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O2 #1 -0.680 C10 #2 0.061 O3 #3 -0.570 C2 #4 0.509
O4 #5 -0.570 C1 #6 0.000 C3 #7 0.061 C7 #8 0.509
C4 #9 0.375 C5 #10 -0.095 C9 #11 0.509 C6 #12 -0.200
C11 #13 0.000 O1 #14 -0.570 C8 #15 0.061 H2 #16 0.400
H61 #17 0.100 H62 #18 0.100 H31 #19 0.000 H32 #20 0.000
H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 12.51669
Bond Stretching 2.51863
Angle Bending 8.06812
Out-of-Plane Bending 0.05636
Stretch-Bend -1.09110
Bond Torsion
Rotatable Bonds 4.38158
Ring Bonds 10.25248
Total Torsion 14.63405
Nonbonded
vdW Repulsion 41.85134
vdW Attraction -30.02469
Net vdW 11.82665
Electrostatic -23.49603
RMS gradient = 2.96E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O2 #1 C4 #9 6 1 0 1.427 1.418 0.009 0.029 5.047
O2 #1 H2 #16 6 21 0 0.972 0.972 0.000 0.000 7.794
C10 #2 C9 #11 1 3 0 1.503 1.492 0.011 0.035 4.190
C10 #2 H101 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #2 H102 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766
C10 #2 H103 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
O3 #3 C7 #8 7 3 0 1.225 1.222 0.003 0.007 12.950
C2 #4 C1 #6 3 22 0 1.488 1.465 0.023 0.162 4.593
C2 #4 C3 #7 3 1 0 1.506 1.492 0.014 0.059 4.190
C2 #4 O1 #14 3 7 0 1.220 1.222 -0.002 0.005 12.950
O4 #5 C9 #11 7 3 0 1.227 1.222 0.005 0.027 12.950
C1 #6 C5 #10 22 22 0 1.525 1.499 0.026 0.178 3.969
C1 #6 C9 #11 22 3 0 1.496 1.465 0.031 0.304 4.593
C1 #6 C6 #12 22 22 0 1.522 1.499 0.023 0.147 3.969
C3 #7 C4 #9 1 1 0 1.546 1.508 0.038 0.409 4.258
C3 #7 H31 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H32 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #8 C5 #10 3 22 0 1.494 1.465 0.029 0.265 4.593
C7 #8 C8 #15 3 1 0 1.500 1.492 0.008 0.020 4.190
C4 #9 C5 #10 1 22 0 1.527 1.482 0.045 0.578 4.286
C4 #9 C11 #13 1 1 0 1.530 1.508 0.022 0.141 4.258
C5 #10 C6 #12 22 22 0 1.521 1.499 0.022 0.131 3.969
C6 #12 H61 #17 22 5 0 1.087 1.082 0.005 0.009 5.191
C6 #12 H62 #18 22 5 0 1.084 1.082 0.002 0.002 5.191
C11 #13 H111 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #13 H112 #22 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #13 H113 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #15 H81 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #15 H82 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #15 H83 #29 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.5186
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 O2 #1 H2 1 6 21 0 109.650 106.503 3.147 0.168 0.793
C9 C10 #2 H101 3 1 5 0 109.225 108.385 0.840 0.010 0.650
C9 C10 #2 H102 3 1 5 0 109.533 108.385 1.148 0.019 0.650
C9 C10 #2 H103 3 1 5 0 110.653 108.385 2.268 0.072 0.650
H101 C10 #2 H102 5 1 5 0 109.472 108.836 0.636 0.005 0.516
H101 C10 #2 H103 5 1 5 0 108.102 108.836 -0.734 0.006 0.516
H102 C10 #2 H103 5 1 5 0 109.829 108.836 0.993 0.011 0.516
C1 C2 #4 C3 22 3 1 0 110.784 115.001 -4.217 0.372 0.928
C1 C2 #4 O1 22 3 7 0 123.373 121.851 1.522 0.055 1.093
C3 C2 #4 O1 1 3 7 0 125.777 124.410 1.367 0.038 0.938
C2 C1 #6 C5 3 22 22 0 107.114 119.252 -12.138 3.016 0.861
C2 C1 #6 C9 3 22 3 0 120.012 122.977 -2.965 0.161 0.819
C2 C1 #6 C6 3 22 22 0 116.754 119.252 -2.498 0.120 0.861
C5 C1 #6 C9 22 22 3 0 120.025 119.252 0.773 0.011 0.861
C5 C1 #6 C6 22 22 22 3 59.890 60.000 -0.110 0.000 0.171
C9 C1 #6 C6 3 22 22 0 118.077 119.252 -1.175 0.026 0.861
C2 C3 #7 C4 3 1 1 0 105.300 107.517 -2.217 0.085 0.777
C2 C3 #7 H31 3 1 5 0 108.605 108.385 0.220 0.001 0.650
C2 C3 #7 H32 3 1 5 0 109.090 108.385 0.705 0.007 0.650
C4 C3 #7 H31 1 1 5 0 112.008 110.549 1.459 0.029 0.636
C4 C3 #7 H32 1 1 5 0 112.588 110.549 2.039 0.057 0.636
H31 C3 #7 H32 5 1 5 0 109.093 108.836 0.257 0.001 0.516
O3 C7 #8 C5 7 3 22 0 119.548 121.851 -2.303 0.129 1.093
O3 C7 #8 C8 7 3 1 0 123.783 124.410 -0.627 0.008 0.938
C5 C7 #8 C8 22 3 1 0 116.669 115.001 1.668 0.056 0.928
O2 C4 #9 C3 6 1 1 0 110.605 108.133 2.472 0.131 0.992
O2 C4 #9 C5 6 1 22 0 108.589 108.913 -0.324 0.003 1.287
O2 C4 #9 C11 6 1 1 0 107.054 108.133 -1.079 0.025 0.992
C3 C4 #9 C5 1 1 22 0 107.376 110.125 -2.749 0.169 1.001
C3 C4 #9 C11 1 1 1 0 109.899 109.608 0.291 0.002 0.851
C5 C4 #9 C11 22 1 1 0 113.332 110.125 3.207 0.221 1.001
C1 C5 #10 C7 22 22 3 0 119.008 119.252 -0.244 0.001 0.861
C1 C5 #10 C4 22 22 1 0 107.651 118.246 -10.595 2.302 0.871
C1 C5 #10 C6 22 22 22 3 59.978 60.000 -0.022 0.000 0.171
C7 C5 #10 C4 3 22 1 0 118.866 121.424 -2.558 0.122 0.836
C7 C5 #10 C6 3 22 22 0 117.751 119.252 -1.501 0.043 0.861
C4 C5 #10 C6 1 22 22 0 118.977 118.246 0.731 0.010 0.871
C10 C9 #11 O4 1 3 7 0 122.785 124.410 -1.625 0.055 0.938
C10 C9 #11 C1 1 3 22 0 117.090 115.001 2.089 0.087 0.928
O4 C9 #11 C1 7 3 22 0 120.124 121.851 -1.727 0.072 1.093
C1 C6 #12 C5 22 22 22 3 60.132 60.000 0.132 0.000 0.171
C1 C6 #12 H61 22 22 5 0 117.852 117.875 -0.023 0.000 0.583
C1 C6 #12 H62 22 22 5 0 118.258 117.875 0.383 0.002 0.583
C5 C6 #12 H61 22 22 5 0 119.016 117.875 1.141 0.017 0.583
C5 C6 #12 H62 22 22 5 0 120.211 117.875 2.336 0.069 0.583
H61 C6 #12 H62 5 22 5 0 112.204 114.938 -2.734 0.040 0.242
C4 C11 #13 H111 1 1 5 0 111.309 110.549 0.760 0.008 0.636
C4 C11 #13 H112 1 1 5 0 110.655 110.549 0.106 0.000 0.636
C4 C11 #13 H113 1 1 5 0 111.808 110.549 1.259 0.022 0.636
H111 C11 #13 H112 5 1 5 0 105.958 108.836 -2.878 0.096 0.516
H111 C11 #13 H113 5 1 5 0 108.462 108.836 -0.374 0.002 0.516
H112 C11 #13 H113 5 1 5 0 108.428 108.836 -0.408 0.002 0.516
C7 C8 #15 H81 3 1 5 0 109.329 108.385 0.944 0.013 0.650
C7 C8 #15 H82 3 1 5 0 110.288 108.385 1.903 0.051 0.650
C7 C8 #15 H83 3 1 5 0 109.564 108.385 1.179 0.020 0.650
H81 C8 #15 H82 5 1 5 0 108.271 108.836 -0.565 0.004 0.516
H81 C8 #15 H83 5 1 5 0 109.468 108.836 0.632 0.005 0.516
H82 C8 #15 H83 5 1 5 0 109.898 108.836 1.062 0.013 0.516
TOTAL ANGLE STRAIN ENERGY = 8.0681
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 O2 #1 H2 1 6 21 0 109.650 3.147 0.009 0.018 0.256
H2 O2 #1 C4 21 6 1 0 109.650 3.147 0.000 0.000 0.143
C9 C10 #2 H101 3 1 5 0 109.225 0.840 0.011 0.004 0.157
H101 C10 #2 C9 5 1 3 0 109.225 0.840 0.001 0.000 0.115
C9 C10 #2 H102 3 1 5 0 109.533 1.148 0.011 0.005 0.157
H102 C10 #2 C9 5 1 3 0 109.533 1.148 -0.001 0.000 0.115
C9 C10 #2 H103 3 1 5 0 110.653 2.268 0.011 0.010 0.157
H103 C10 #2 C9 5 1 3 0 110.653 2.268 0.000 0.000 0.115
H101 C10 #2 H102 5 1 5 0 109.472 0.636 0.001 0.000 0.115
H102 C10 #2 H101 5 1 5 0 109.472 0.636 -0.001 0.000 0.115
H101 C10 #2 H103 5 1 5 0 108.102 -0.734 0.001 0.000 0.115
H103 C10 #2 H101 5 1 5 0 108.102 -0.734 0.000 0.000 0.115
H102 C10 #2 H103 5 1 5 0 109.829 0.993 -0.001 0.000 0.115
H103 C10 #2 H102 5 1 5 0 109.829 0.993 0.000 0.000 0.115
C1 C2 #4 C3 22 3 1 0 110.784 -4.217 0.023 -0.072 0.300
C3 C2 #4 C1 1 3 22 0 110.784 -4.217 0.014 -0.045 0.300
C1 C2 #4 O1 22 3 7 0 123.373 1.522 0.023 0.026 0.300
O1 C2 #4 C1 7 3 22 0 123.373 1.522 -0.002 -0.003 0.300
C3 C2 #4 O1 1 3 7 0 125.777 1.367 0.014 0.008 0.154
O1 C2 #4 C3 7 3 1 0 125.777 1.367 -0.002 -0.007 0.856
C2 C1 #6 C5 3 22 22 0 107.114 -12.138 0.023 -0.207 0.300
C5 C1 #6 C2 22 22 3 0 107.114 -12.138 0.026 -0.234 0.300
C2 C1 #6 C9 3 22 3 0 120.012 -2.965 0.023 -0.051 0.300
C9 C1 #6 C2 3 22 3 0 120.012 -2.965 0.031 -0.070 0.300
C2 C1 #6 C6 3 22 22 0 116.754 -2.498 0.023 -0.043 0.300
C6 C1 #6 C2 22 22 3 0 116.754 -2.498 0.023 -0.044 0.300
C5 C1 #6 C9 22 22 3 0 120.025 0.773 0.026 0.015 0.300
C9 C1 #6 C5 3 22 22 0 120.025 0.773 0.031 0.018 0.300
C9 C1 #6 C6 3 22 22 0 118.077 -1.175 0.031 -0.028 0.300
C6 C1 #6 C9 22 22 3 0 118.077 -1.175 0.023 -0.021 0.300
C2 C3 #7 C4 3 1 1 0 105.300 -2.217 0.014 -0.007 0.092
C4 C3 #7 C2 1 1 3 0 105.300 -2.217 0.038 -0.045 0.211
C2 C3 #7 H31 3 1 5 0 108.605 0.220 0.014 0.001 0.157
H31 C3 #7 C2 5 1 3 0 108.605 0.220 0.002 0.000 0.115
C2 C3 #7 H32 3 1 5 0 109.090 0.705 0.014 0.004 0.157
H32 C3 #7 C2 5 1 3 0 109.090 0.705 0.001 0.000 0.115
C4 C3 #7 H31 1 1 5 0 112.008 1.459 0.038 0.032 0.227
H31 C3 #7 C4 5 1 1 0 112.008 1.459 0.002 0.000 0.070
C4 C3 #7 H32 1 1 5 0 112.588 2.039 0.038 0.044 0.227
H32 C3 #7 C4 5 1 1 0 112.588 2.039 0.001 0.000 0.070
H31 C3 #7 H32 5 1 5 0 109.093 0.257 0.002 0.000 0.115
H32 C3 #7 H31 5 1 5 0 109.093 0.257 0.001 0.000 0.115
O3 C7 #8 C5 7 3 22 0 119.548 -2.303 0.003 -0.005 0.300
C5 C7 #8 O3 22 3 7 0 119.548 -2.303 0.029 -0.051 0.300
O3 C7 #8 C8 7 3 1 0 123.783 -0.627 0.003 -0.004 0.856
C8 C7 #8 O3 1 3 7 0 123.783 -0.627 0.008 -0.002 0.154
C5 C7 #8 C8 22 3 1 0 116.669 1.668 0.029 0.037 0.300
C8 C7 #8 C5 1 3 22 0 116.669 1.668 0.008 0.010 0.300
O2 C4 #9 C3 6 1 1 0 110.605 2.472 0.009 0.024 0.417
C3 C4 #9 O2 1 1 6 0 110.605 2.472 0.038 0.041 0.173
O2 C4 #9 C5 6 1 22 0 108.589 -0.324 0.009 -0.002 0.300
C5 C4 #9 O2 22 1 6 0 108.589 -0.324 0.045 -0.011 0.300
O2 C4 #9 C11 6 1 1 0 107.054 -1.079 0.009 -0.010 0.417
C11 C4 #9 O2 1 1 6 0 107.054 -1.079 0.022 -0.010 0.173
C3 C4 #9 C5 1 1 22 0 107.376 -2.749 0.038 -0.079 0.300
C5 C4 #9 C3 22 1 1 0 107.376 -2.749 0.045 -0.094 0.300
C3 C4 #9 C11 1 1 1 0 109.899 0.291 0.038 0.006 0.206
C11 C4 #9 C3 1 1 1 0 109.899 0.291 0.022 0.003 0.206
C5 C4 #9 C11 22 1 1 0 113.332 3.207 0.045 0.109 0.300
C11 C4 #9 C5 1 1 22 0 113.332 3.207 0.022 0.053 0.300
C1 C5 #10 C7 22 22 3 0 119.008 -0.244 0.026 -0.005 0.300
C7 C5 #10 C1 3 22 22 0 119.008 -0.244 0.029 -0.005 0.300
C1 C5 #10 C4 22 22 1 0 107.651 -10.595 0.026 -0.027 0.039
C4 C5 #10 C1 1 22 22 0 107.651 -10.595 0.045 -0.240 0.199
C7 C5 #10 C4 3 22 1 0 118.866 -2.558 0.029 -0.056 0.300
C4 C5 #10 C7 1 22 3 0 118.866 -2.558 0.045 -0.087 0.300
C7 C5 #10 C6 3 22 22 0 117.751 -1.501 0.029 -0.033 0.300
C6 C5 #10 C7 22 22 3 0 117.751 -1.501 0.022 -0.025 0.300
C4 C5 #10 C6 1 22 22 0 118.977 0.731 0.045 0.017 0.199
C6 C5 #10 C4 22 22 1 0 118.977 0.731 0.022 0.002 0.039
C10 C9 #11 O4 1 3 7 0 122.785 -1.625 0.011 -0.007 0.154
O4 C9 #11 C10 7 3 1 0 122.785 -1.625 0.005 -0.019 0.856
C10 C9 #11 C1 1 3 22 0 117.090 2.089 0.011 0.017 0.300
C1 C9 #11 C10 22 3 1 0 117.090 2.089 0.031 0.049 0.300
O4 C9 #11 C1 7 3 22 0 120.124 -1.727 0.005 -0.007 0.300
C1 C9 #11 O4 22 3 7 0 120.124 -1.727 0.031 -0.041 0.300
C1 C6 #12 H61 22 22 5 0 117.852 -0.023 0.023 0.000 0.108
H61 C6 #12 C1 5 22 22 0 117.852 -0.023 0.005 0.000 0.181
C1 C6 #12 H62 22 22 5 0 118.258 0.383 0.023 0.002 0.108
H62 C6 #12 C1 5 22 22 0 118.258 0.383 0.002 0.000 0.181
C5 C6 #12 H61 22 22 5 0 119.016 1.141 0.022 0.007 0.108
H61 C6 #12 C5 5 22 22 0 119.016 1.141 0.005 0.003 0.181
C5 C6 #12 H62 22 22 5 0 120.211 2.336 0.022 0.014 0.108
H62 C6 #12 C5 5 22 22 0 120.211 2.336 0.002 0.002 0.181
H61 C6 #12 H62 5 22 5 0 112.204 -2.734 0.005 -0.009 0.254
H62 C6 #12 H61 5 22 5 0 112.204 -2.734 0.002 -0.004 0.254
C4 C11 #13 H111 1 1 5 0 111.309 0.760 0.022 0.009 0.227
H111 C11 #13 C4 5 1 1 0 111.309 0.760 0.003 0.000 0.070
C4 C11 #13 H112 1 1 5 0 110.655 0.106 0.022 0.001 0.227
H112 C11 #13 C4 5 1 1 0 110.655 0.106 0.003 0.000 0.070
C4 C11 #13 H113 1 1 5 0 111.808 1.259 0.022 0.016 0.227
H113 C11 #13 C4 5 1 1 0 111.808 1.259 0.002 0.000 0.070
H111 C11 #13 H112 5 1 5 0 105.958 -2.878 0.003 -0.002 0.115
H112 C11 #13 H111 5 1 5 0 105.958 -2.878 0.003 -0.003 0.115
H111 C11 #13 H113 5 1 5 0 108.462 -0.374 0.003 0.000 0.115
H113 C11 #13 H111 5 1 5 0 108.462 -0.374 0.002 0.000 0.115
H112 C11 #13 H113 5 1 5 0 108.428 -0.408 0.003 0.000 0.115
H113 C11 #13 H112 5 1 5 0 108.428 -0.408 0.002 0.000 0.115
C7 C8 #15 H81 3 1 5 0 109.329 0.944 0.008 0.003 0.157
H81 C8 #15 C7 5 1 3 0 109.329 0.944 0.000 0.000 0.115
C7 C8 #15 H82 3 1 5 0 110.288 1.903 0.008 0.006 0.157
H82 C8 #15 C7 5 1 3 0 110.288 1.903 0.000 0.000 0.115
C7 C8 #15 H83 3 1 5 0 109.564 1.179 0.008 0.004 0.157
H83 C8 #15 C7 5 1 3 0 109.564 1.179 -0.001 0.000 0.115
H81 C8 #15 H82 5 1 5 0 108.271 -0.565 0.000 0.000 0.115
H82 C8 #15 H81 5 1 5 0 108.271 -0.565 0.000 0.000 0.115
H81 C8 #15 H83 5 1 5 0 109.468 0.632 0.000 0.000 0.115
H83 C8 #15 H81 5 1 5 0 109.468 0.632 -0.001 0.000 0.115
H82 C8 #15 H83 5 1 5 0 109.898 1.062 0.000 0.000 0.115
H83 C8 #15 H82 5 1 5 0 109.898 1.062 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.0911
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C2 C3 O1 #14 22 3 1 7 -2.328 0.015 0.130
C1 C2 O1 C3 #7 22 3 7 1 2.607 0.019 0.130
C3 C2 O1 C1 #6 1 3 7 22 -2.683 0.021 0.130
O3 C7 C5 C8 #15 7 3 22 1 -0.074 0.000 0.130
O3 C7 C8 C5 #10 7 3 1 22 0.078 0.000 0.130
C5 C7 C8 O3 #3 22 3 1 7 -0.072 0.000 0.130
C10 C9 O4 C1 #6 1 3 7 22 -0.348 0.000 0.130
C10 C9 C1 O4 #5 1 3 22 7 0.328 0.000 0.130
O4 C9 C1 C10 #2 7 3 22 1 -0.338 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0564
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O2 C4 #9 C3 #7 C2 6 1 1 3 0 131.695 -0.130 -0.679 -0.029 0.000
O2 C4 #9 C3 #7 H31 6 1 1 5 0 13.833 -0.339 -0.654 1.072 0.279
O2 C4 #9 C3 #7 H32 6 1 1 5 0 -109.552 0.993 -0.654 1.072 0.279
O2 C4 #9 C5 #10 C1 6 1 22 22 0 -129.447 0.222 0.000 0.000 0.236
O2 C4 #9 C5 #10 C7 6 1 22 3 0 91.396 0.127 0.000 0.000 0.236
O2 C4 #9 C5 #10 C6 6 1 22 22 0 -64.533 0.003 0.000 0.000 0.236
O2 C4 #9 C11 #13 H111 6 1 1 5 0 -56.436 0.239 -0.654 1.072 0.279
O2 C4 #9 C11 #13 H112 6 1 1 5 0 61.107 0.337 -0.654 1.072 0.279
O2 C4 #9 C11 #13 H113 6 1 1 5 0 -177.916 0.002 -0.654 1.072 0.279
C10 C9 #11 C1 #6 C2 1 3 22 3 0 -40.059 0.000 0.000 0.000 0.000
C10 C9 #11 C1 #6 C5 1 3 22 22 0 96.521 0.000 0.000 0.000 0.000
C10 C9 #11 C1 #6 C6 1 3 22 22 0 166.132 0.000 0.000 0.000 0.000
O3 C7 #8 C5 #10 C1 7 3 22 22 0 -52.486 0.267 0.000 0.400 0.400
O3 C7 #8 C5 #10 C4 7 3 22 1 0 82.067 0.512 0.000 0.400 0.400
O3 C7 #8 C5 #10 C6 7 3 22 22 0 -121.710 0.689 0.000 0.400 0.400
O3 C7 #8 C8 #15 H81 7 3 1 5 0 -25.274 0.563 0.659 -1.407 0.308
O3 C7 #8 C8 #15 H82 7 3 1 5 0 -144.213 -0.219 0.659 -1.407 0.308
O3 C7 #8 C8 #15 H83 7 3 1 5 0 94.692 -0.904 0.659 -1.407 0.308
C2 C1 #6 C5 #10 C7 3 22 22 3 0 141.408 0.169 0.000 0.000 0.236
C2 C1 #6 C5 #10 C4 3 22 22 1 5 2.319 0.235 0.000 0.000 0.236
C2 C1 #6 C5 #10 C6 3 22 22 22 0 -111.465 0.224 0.000 0.000 0.236
C2 C1 #6 C9 #11 O4 3 22 3 7 0 139.561 0.472 0.000 0.400 0.400
C2 C1 #6 C6 #12 C5 3 22 22 22 0 95.084 0.149 0.000 0.000 0.236
C2 C1 #6 C6 #12 H61 3 22 22 5 0 -155.696 0.083 0.000 0.000 0.236
C2 C1 #6 C6 #12 H62 3 22 22 5 0 -15.409 0.200 0.000 0.000 0.236
C2 C3 #7 C4 #9 C5 3 1 1 22 5 13.368 1.478 0.200 -0.800 1.500
C2 C3 #7 C4 #9 C11 3 1 1 1 0 -110.316 0.018 0.066 -0.156 0.143
O4 C9 #11 C10 #2 H101 7 3 1 5 0 29.634 0.429 0.659 -1.407 0.308
O4 C9 #11 C10 #2 H102 7 3 1 5 0 -90.254 -0.923 0.659 -1.407 0.308
O4 C9 #11 C10 #2 H103 7 3 1 5 0 148.522 -0.169 0.659 -1.407 0.308
O4 C9 #11 C1 #6 C5 7 3 22 22 0 -83.858 0.532 0.000 0.400 0.400
O4 C9 #11 C1 #6 C6 7 3 22 22 0 -14.248 0.371 0.000 0.400 0.400
C1 C2 #4 C3 #7 C4 22 3 1 1 5 -12.316 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #7 H31 22 3 1 5 0 107.818 0.633 0.000 0.400 0.300
C1 C2 #4 C3 #7 H32 22 3 1 5 0 -133.384 0.476 0.000 0.400 0.300
C1 C5 #10 C7 #8 C8 22 22 3 1 0 127.597 0.000 0.000 0.000 0.000
C1 C5 #10 C4 #9 C3 22 22 1 1 5 -9.825 0.221 0.000 0.000 0.236
C1 C5 #10 C4 #9 C11 22 22 1 1 0 111.733 0.225 0.000 0.000 0.236
C1 C5 #10 C6 #12 H61 22 22 22 5 0 -107.309 0.211 0.000 0.000 0.236
C1 C5 #10 C6 #12 H62 22 22 22 5 0 107.301 0.211 0.000 0.000 0.236
C1 C9 #11 C10 #2 H101 22 3 1 5 0 -150.757 0.240 0.000 0.400 0.300
C1 C9 #11 C10 #2 H102 22 3 1 5 0 89.355 0.545 0.000 0.400 0.300
C1 C9 #11 C10 #2 H103 22 3 1 5 0 -31.868 0.247 0.000 0.400 0.300
C1 C6 #12 C5 #10 C7 22 22 22 3 0 109.198 0.218 0.000 0.000 0.236
C1 C6 #12 C5 #10 C4 22 22 22 1 0 -94.607 0.146 0.000 0.000 0.236
C3 C2 #4 C1 #6 C5 1 3 22 22 5 6.402 0.000 0.000 0.000 0.000
C3 C2 #4 C1 #6 C9 1 3 22 3 0 147.891 0.000 0.000 0.000 0.000
C3 C2 #4 C1 #6 C6 1 3 22 22 0 -57.965 0.000 0.000 0.000 0.000
C3 C4 #9 O2 #1 H2 1 1 6 21 0 -49.989 0.174 0.000 0.270 0.237
C3 C4 #9 C5 #10 C7 1 1 22 3 0 -148.982 0.124 0.000 0.000 0.236
C3 C4 #9 C5 #10 C6 1 1 22 22 0 55.090 0.004 0.000 0.000 0.236
C3 C4 #9 C11 #13 H111 1 1 1 5 0 -176.603 0.000 0.639 -0.630 0.264
C3 C4 #9 C11 #13 H112 1 1 1 5 0 -59.060 0.020 0.639 -0.630 0.264
C3 C4 #9 C11 #13 H113 1 1 1 5 0 61.917 -0.020 0.639 -0.630 0.264
C7 C5 #10 C1 #6 C9 3 22 22 3 0 -0.074 0.236 0.000 0.000 0.236
C7 C5 #10 C1 #6 C6 3 22 22 22 0 -107.127 0.210 0.000 0.000 0.236
C7 C5 #10 C4 #9 C11 3 22 1 1 0 -27.423 0.134 0.000 0.000 0.236
C7 C5 #10 C6 #12 H61 3 22 22 5 0 1.889 0.235 0.000 0.000 0.236
C7 C5 #10 C6 #12 H62 3 22 22 5 0 -143.502 0.157 0.000 0.000 0.236
C4 C3 #7 C2 #4 O1 1 1 3 7 0 170.555 0.029 0.825 0.139 0.325
C4 C5 #10 C1 #6 C9 1 22 22 3 0 -139.163 0.181 0.000 0.000 0.236
C4 C5 #10 C1 #6 C6 1 22 22 22 0 113.784 0.230 0.000 0.000 0.236
C4 C5 #10 C7 #8 C8 1 22 3 1 0 -97.850 0.000 0.000 0.000 0.000
C4 C5 #10 C6 #12 H61 1 22 22 5 0 158.084 0.070 0.000 0.000 0.236
C4 C5 #10 C6 #12 H62 1 22 22 5 0 12.694 0.211 0.000 0.000 0.236
C5 C1 #6 C2 #4 O1 22 22 3 7 0 -176.386 0.005 0.000 0.400 0.400
C5 C1 #6 C6 #12 H61 22 22 22 5 0 109.220 0.218 0.000 0.000 0.236
C5 C1 #6 C6 #12 H62 22 22 22 5 0 -110.493 0.222 0.000 0.000 0.236
C5 C7 #8 C8 #15 H81 22 3 1 5 0 154.640 0.187 0.000 0.400 0.300
C5 C7 #8 C8 #15 H82 22 3 1 5 0 35.700 0.242 0.000 0.400 0.300
C5 C7 #8 C8 #15 H83 22 3 1 5 0 -85.395 0.512 0.000 0.400 0.300
C5 C4 #9 O2 #1 H2 22 1 6 21 0 67.596 0.008 0.000 0.000 0.200
C5 C4 #9 C3 #7 H31 22 1 1 5 0 -104.494 0.253 0.000 0.000 0.300
C5 C4 #9 C3 #7 H32 22 1 1 5 0 132.121 0.271 0.000 0.000 0.300
C5 C4 #9 C11 #13 H111 22 1 1 5 0 63.263 0.002 0.000 0.000 0.300
C5 C4 #9 C11 #13 H112 22 1 1 5 0 -179.193 0.000 0.000 0.000 0.300
C5 C4 #9 C11 #13 H113 22 1 1 5 0 -58.216 0.001 0.000 0.000 0.300
C5 C6 #12 C1 #6 C9 22 22 22 3 0 -110.257 0.221 0.000 0.000 0.236
C9 C1 #6 C2 #4 O1 3 22 3 7 0 -34.898 0.280 0.000 0.400 0.400
C9 C1 #6 C5 #10 C6 3 22 22 22 0 107.053 0.210 0.000 0.000 0.236
C9 C1 #6 C6 #12 H61 3 22 22 5 0 -1.037 0.236 0.000 0.000 0.236
C9 C1 #6 C6 #12 H62 3 22 22 5 0 139.250 0.181 0.000 0.000 0.236
C6 C1 #6 C2 #4 O1 22 22 3 7 0 119.247 0.704 0.000 0.400 0.400
C6 C5 #10 C7 #8 C8 22 22 3 1 0 58.373 0.000 0.000 0.000 0.000
C6 C5 #10 C4 #9 C11 22 22 1 1 0 176.648 0.002 0.000 0.000 0.236
C11 C4 #9 O2 #1 H2 1 1 6 21 0 -169.704 0.025 0.000 0.270 0.237
C11 C4 #9 C3 #7 H31 1 1 1 5 0 131.822 -0.004 0.639 -0.630 0.264
C11 C4 #9 C3 #7 H32 1 1 1 5 0 8.438 0.873 0.639 -0.630 0.264
O1 C2 #4 C3 #7 H31 7 3 1 5 0 -69.312 -0.768 0.659 -1.407 0.308
O1 C2 #4 C3 #7 H32 7 3 1 5 0 49.486 -0.247 0.659 -1.407 0.308
TOTAL TORSION STRAIN ENERGY = 14.6341
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-7.288 11.827 41.851 -30.025 -23.496 4.382
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 C10 #2 3.251 0.048 0.383 -0.335 -3.498 3.747 0.067
C2 #4 O2 #1 3.530 -0.048 0.169 -0.217 -24.082 3.799 0.067
C2 #4 C10 #2 3.060 0.700 1.421 -0.722 2.486 3.961 0.068
C2 #4 O3 #3 4.056 -0.056 0.026 -0.082 -23.462 3.776 0.066
O4 #5 O3 #3 3.507 -0.076 0.073 -0.149 30.335 3.493 0.076
O4 #5 C2 #4 3.609 -0.060 0.116 -0.176 -19.746 3.776 0.066
C1 #6 O2 #1 3.523 -0.046 0.173 -0.220 0.000 3.799 0.067
C1 #6 O3 #3 3.039 0.352 0.890 -0.538 0.000 3.776 0.066
C3 #7 C10 #2 4.228 -0.058 0.027 -0.085 0.289 3.938 0.068
C3 #7 O3 #3 4.291 -0.043 0.011 -0.055 -2.660 3.747 0.067
C7 #8 O2 #1 3.307 0.041 0.372 -0.331 -25.677 3.799 0.067
C7 #8 C10 #2 3.751 -0.059 0.135 -0.193 2.712 3.961 0.068
C7 #8 C2 #4 3.722 -0.052 0.160 -0.211 17.107 3.984 0.068
C7 #8 O4 #5 3.427 -0.026 0.221 -0.247 -27.711 3.776 0.066
C7 #8 C3 #7 3.814 -0.064 0.110 -0.174 2.001 3.961 0.068
C4 #9 C10 #2 4.352 -0.052 0.018 -0.070 1.726 3.938 0.068
C4 #9 O3 #3 3.251 0.047 0.383 -0.335 -16.126 3.747 0.067
C5 #10 C10 #2 3.549 -0.011 0.266 -0.277 -0.401 3.961 0.068
C5 #10 O4 #5 3.292 0.037 0.357 -0.321 4.036 3.776 0.066
C9 #11 O3 #3 2.977 0.497 1.111 -0.614 -31.827 3.776 0.066
C9 #11 C3 #7 3.799 -0.063 0.115 -0.178 2.009 3.961 0.068
C9 #11 C7 #8 2.998 1.010 1.865 -0.855 21.170 3.984 0.068
C9 #11 C4 #9 3.760 -0.059 0.131 -0.190 12.477 3.961 0.068
C6 #12 O2 #1 3.073 0.327 0.859 -0.532 10.845 3.799 0.067
C6 #12 C10 #2 3.934 -0.068 0.074 -0.142 -0.763 3.961 0.068
C6 #12 O3 #3 3.511 -0.047 0.164 -0.211 7.972 3.776 0.066
C6 #12 O4 #5 2.858 0.905 1.702 -0.797 9.763 3.776 0.066
C6 #12 C3 #7 3.022 0.839 1.622 -0.783 -0.989 3.961 0.068
C11 #13 O3 #3 3.116 0.184 0.625 -0.441 0.000 3.747 0.067
C11 #13 C2 #4 3.421 0.060 0.412 -0.352 0.000 3.961 0.068
C11 #13 C1 #6 3.512 0.005 0.302 -0.297 0.000 3.961 0.068
C11 #13 C7 #8 2.928 1.274 2.233 -0.959 0.000 3.961 0.068
C11 #13 C9 #11 4.475 -0.047 0.014 -0.061 0.000 3.961 0.068
C11 #13 C6 #12 3.964 -0.068 0.067 -0.135 0.000 3.961 0.068
O1 #14 C10 #2 3.181 0.108 0.494 -0.386 -3.574 3.747 0.067
O1 #14 O4 #5 3.960 -0.052 0.015 -0.067 26.903 3.493 0.076
O1 #14 C4 #9 3.608 -0.063 0.107 -0.170 -14.554 3.747 0.067
O1 #14 C5 #10 3.595 -0.059 0.122 -0.181 3.700 3.776 0.066
O1 #14 C9 #11 3.000 0.438 1.022 -0.584 -23.688 3.776 0.066
O1 #14 C6 #12 3.511 -0.047 0.164 -0.211 7.974 3.776 0.066
C8 #15 O2 #1 3.683 -0.067 0.092 -0.158 -3.690 3.771 0.068
C8 #15 O4 #5 4.267 -0.044 0.012 -0.057 -2.675 3.747 0.067
C8 #15 C1 #6 3.769 -0.060 0.127 -0.187 0.000 3.961 0.068
C8 #15 C4 #9 3.538 -0.015 0.258 -0.273 1.588 3.938 0.068
C8 #15 C9 #11 4.182 -0.061 0.034 -0.095 2.437 3.961 0.068
C8 #15 C6 #12 3.160 0.423 1.010 -0.587 -0.947 3.961 0.068
C8 #15 C11 #13 3.921 -0.068 0.072 -0.139 0.000 3.938 0.068
H2 #16 C2 #4 3.480 -0.030 0.016 -0.046 19.152 3.299 0.033
H2 #16 C1 #6 3.503 -0.029 0.015 -0.044 0.000 3.299 0.033
H2 #16 C3 #7 2.551 0.303 0.637 -0.334 2.336 3.276 0.033
H2 #16 C5 #10 2.635 0.200 0.481 -0.281 -3.524 3.299 0.033
H2 #16 C6 #12 2.790 0.059 0.254 -0.195 -9.355 3.299 0.033
H2 #16 C11 #13 3.235 -0.033 0.039 -0.072 0.000 3.276 0.033
H61 #17 C2 #4 3.508 -0.026 0.043 -0.069 3.563 3.633 0.027
H61 #17 O4 #5 2.546 0.349 0.723 -0.374 -7.292 3.280 0.036
H61 #17 C7 #8 2.769 0.344 0.663 -0.319 4.497 3.633 0.027
H61 #17 C4 #9 3.580 -0.028 0.030 -0.058 2.573 3.599 0.028
H61 #17 C9 #11 2.758 0.364 0.691 -0.327 4.515 3.633 0.027
H61 #17 C8 #15 2.997 0.075 0.259 -0.184 0.665 3.599 0.028
H62 #18 O2 #1 2.930 0.008 0.169 -0.161 -7.578 3.325 0.035
H62 #18 C2 #4 2.747 0.383 0.718 -0.335 4.532 3.633 0.027
H62 #18 C3 #7 2.963 0.097 0.295 -0.199 0.672 3.599 0.028
H62 #18 C7 #8 3.500 -0.026 0.044 -0.070 3.571 3.633 0.027
H62 #18 C4 #9 2.845 0.203 0.461 -0.258 3.226 3.599 0.028
H62 #18 C9 #11 3.474 -0.025 0.048 -0.073 3.597 3.633 0.027
H62 #18 O1 #14 3.596 -0.029 0.011 -0.040 -5.192 3.280 0.036
H62 #18 H2 #16 2.328 0.055 0.193 -0.138 5.586 2.792 0.021
H31 #19 O2 #1 2.495 0.545 0.999 -0.453 0.000 3.325 0.035
H31 #19 C1 #6 3.094 0.040 0.196 -0.156 0.000 3.633 0.027
H31 #19 C5 #10 3.117 0.032 0.180 -0.149 0.000 3.633 0.027
H31 #19 C6 #12 3.260 -0.005 0.106 -0.111 0.000 3.633 0.027
H31 #19 C11 #13 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028
H31 #19 O1 #14 2.816 0.041 0.236 -0.195 0.000 3.280 0.036
H31 #19 H2 #16 2.246 0.114 0.287 -0.173 0.000 2.792 0.021
H31 #19 H62 #18 2.818 -0.019 0.042 -0.061 0.000 2.970 0.022
H32 #20 O2 #1 3.131 -0.029 0.075 -0.105 0.000 3.325 0.035
H32 #20 C1 #6 3.271 -0.007 0.102 -0.109 0.000 3.633 0.027
H32 #20 C5 #10 3.315 -0.013 0.086 -0.100 0.000 3.633 0.027
H32 #20 C11 #13 2.530 0.949 1.496 -0.547 0.000 3.599 0.028
H32 #20 O1 #14 2.713 0.113 0.361 -0.248 0.000 3.280 0.036
H111 #21 O2 #1 2.621 0.268 0.598 -0.330 0.000 3.325 0.035
H111 #21 O3 #3 2.928 -0.003 0.149 -0.152 0.000 3.280 0.036
H111 #21 C3 #7 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H111 #21 C7 #8 2.726 0.425 0.778 -0.352 0.000 3.633 0.027
H111 #21 C5 #10 2.853 0.222 0.486 -0.264 0.000 3.633 0.027
H111 #21 C8 #15 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028
H112 #22 O2 #1 2.648 0.226 0.535 -0.309 0.000 3.325 0.035
H112 #22 C3 #7 2.757 0.328 0.644 -0.316 0.000 3.599 0.028
H112 #22 C5 #10 3.501 -0.026 0.044 -0.070 0.000 3.633 0.027
H112 #22 H32 #20 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H113 #23 O2 #1 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035
H113 #23 O3 #3 2.812 0.043 0.240 -0.197 0.000 3.280 0.036
H113 #23 C2 #4 3.323 -0.014 0.084 -0.098 0.000 3.633 0.027
H113 #23 C1 #6 3.429 -0.023 0.057 -0.080 0.000 3.633 0.027
H113 #23 C3 #7 2.797 0.266 0.554 -0.288 0.000 3.599 0.028
H113 #23 C7 #8 3.035 0.069 0.245 -0.177 0.000 3.633 0.027
H113 #23 C5 #10 2.821 0.263 0.546 -0.283 0.000 3.633 0.027
H113 #23 H32 #20 2.607 0.008 0.108 -0.101 0.000 2.970 0.022
H101 #24 O3 #3 3.355 -0.035 0.027 -0.062 0.000 3.280 0.036
H101 #24 O4 #5 2.582 0.281 0.622 -0.341 0.000 3.280 0.036
H101 #24 C1 #6 3.423 -0.023 0.058 -0.081 0.000 3.633 0.027
H102 #25 C2 #4 3.162 0.017 0.153 -0.136 0.000 3.633 0.027
H102 #25 O4 #5 2.924 -0.002 0.151 -0.153 0.000 3.280 0.036
H102 #25 C1 #6 3.050 0.060 0.232 -0.171 0.000 3.633 0.027
H102 #25 O1 #14 2.851 0.024 0.204 -0.180 0.000 3.280 0.036
H103 #26 O3 #3 2.882 0.011 0.179 -0.168 0.000 3.280 0.036
H103 #26 C2 #4 2.912 0.158 0.389 -0.231 0.000 3.633 0.027
H103 #26 O4 #5 3.229 -0.036 0.044 -0.080 0.000 3.280 0.036
H103 #26 C1 #6 2.667 0.563 0.969 -0.406 0.000 3.633 0.027
H103 #26 C3 #7 3.764 -0.026 0.016 -0.042 0.000 3.599 0.028
H103 #26 C7 #8 3.505 -0.026 0.043 -0.069 0.000 3.633 0.027
H103 #26 C4 #9 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028
H103 #26 C5 #10 3.325 -0.015 0.083 -0.098 0.000 3.633 0.027
H103 #26 C11 #13 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H103 #26 O1 #14 3.208 -0.036 0.048 -0.084 0.000 3.280 0.036
H103 #26 H113 #23 2.981 -0.022 0.021 -0.042 0.000 2.970 0.022
H81 #27 O3 #3 2.582 0.280 0.621 -0.341 0.000 3.280 0.036
H81 #27 C5 #10 3.428 -0.023 0.057 -0.080 0.000 3.633 0.027
H82 #28 O2 #1 3.036 -0.018 0.110 -0.128 0.000 3.325 0.035
H82 #28 O3 #3 3.215 -0.036 0.047 -0.082 0.000 3.280 0.036
H82 #28 C4 #9 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028
H82 #28 C5 #10 2.667 0.562 0.967 -0.406 0.000 3.633 0.027
H82 #28 C6 #12 3.187 0.010 0.139 -0.129 0.000 3.633 0.027
H82 #28 C11 #13 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028
H83 #29 O3 #3 2.959 -0.011 0.131 -0.142 0.000 3.280 0.036
H83 #29 C1 #6 3.915 -0.023 0.010 -0.034 0.000 3.633 0.027
H83 #29 C5 #10 3.009 0.083 0.270 -0.187 0.000 3.633 0.027
H83 #29 C6 #12 3.132 0.026 0.170 -0.144 0.000 3.633 0.027
H83 #29 H61 #17 2.598 0.010 0.113 -0.103 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-(3'-HYDROXYPYRIDYL-2'-THIO)-4-NITRO-1-METHYLIMIDAZOLE (AT 981051408
New Structure Name/Conformational Index: CUCHUD
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 6
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C2 #2 C5A C3 #3 C5B N4 #4 N5B
C5 #5 C5A N6 #6 NPYL C7 #7 CB N8 #8 NPYD
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB
N13 #13 NO2 O14 #14 O2N O15 #15 O2N C16 #16 CR
O17 #17 OC=C H5 #18 HC H9 #19 HC H10 #20 HC
H11 #21 HC H161 #22 HC H162 #23 HC H163 #24 HC
H17 #25 HOCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C2 #2 63 C3 #3 64 N4 #4 66
C5 #5 63 N6 #6 39 C7 #7 37 N8 #8 38
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37
N13 #13 45 O14 #14 32 O15 #15 32 C16 #16 1
O17 #17 6 H5 #18 5 H9 #19 5 H10 #20 5
H11 #21 5 H161 #22 5 H162 #23 5 H163 #24 5
H17 #25 29
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 N8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N13 #13 0.000 O14 #14 0.000 O15 #15 0.000 C16 #16 0.000
O17 #17 0.000 H5 #18 0.000 H9 #19 0.000 H10 #20 0.000
H11 #21 0.000 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000
H17 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.158 C2 #2 -0.096 C3 #3 0.306 N4 #4 -0.565
C5 #5 0.037 N6 #6 0.048 C7 #7 0.411 N8 #8 -0.620
C9 #9 0.160 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.083
N13 #13 0.961 O14 #14 -0.520 O15 #15 -0.520 C16 #16 0.256
O17 #17 -0.532 H5 #18 0.150 H9 #19 0.150 H10 #20 0.150
H11 #21 0.150 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000
H17 #25 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 107.86579
Bond Stretching 1.73650
Angle Bending 6.89519
Out-of-Plane Bending 0.01473
Stretch-Bend 0.86334
Bond Torsion
Rotatable Bonds 4.07104
Ring Bonds 0.03557
Total Torsion 4.10660
Nonbonded
vdW Repulsion 51.34332
vdW Attraction -28.96192
Net vdW 22.38140
Electrostatic 71.86803
RMS gradient = 2.62E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 15 63 0 1.740 1.733 0.007 0.012 3.724
S1 #1 C7 #7 15 37 0 1.793 1.765 0.028 0.190 3.565
C2 #2 C3 #3 63 64 0 1.383 1.377 0.006 0.020 7.118
C2 #2 N6 #6 63 39 0 1.376 1.364 0.012 0.059 6.301
C3 #3 N4 #4 64 66 0 1.387 1.369 0.018 0.100 4.456
C3 #3 N13 #13 64 45 0 1.443 1.413 0.030 0.305 5.076
N4 #4 C5 #5 66 63 0 1.313 1.313 0.000 0.000 8.326
C5 #5 N6 #6 63 39 0 1.370 1.364 0.006 0.017 6.301
C5 #5 H5 #18 63 5 0 1.083 1.080 0.003 0.004 5.531
N6 #6 C16 #16 39 1 0 1.444 1.445 -0.001 0.000 6.114
C7 #7 N8 #8 37 38 0 1.359 1.333 0.026 0.274 5.737
C7 #7 C12 #12 37 37 0 1.399 1.374 0.025 0.234 5.573
N8 #8 C9 #9 38 37 0 1.350 1.333 0.017 0.121 5.737
C9 #9 C10 #10 37 37 0 1.384 1.374 0.010 0.043 5.573
C9 #9 H9 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #10 C11 #11 37 37 0 1.391 1.374 0.017 0.116 5.573
C10 #10 H10 #20 37 5 0 1.085 1.084 0.001 0.000 5.306
C11 #11 C12 #12 37 37 0 1.393 1.374 0.019 0.134 5.573
C11 #11 H11 #21 37 5 0 1.085 1.084 0.001 0.001 5.306
C12 #12 O17 #17 37 6 0 1.368 1.376 -0.008 0.029 5.614
N13 #13 O14 #14 45 32 0 1.241 1.233 0.008 0.039 9.420
N13 #13 O15 #15 45 32 0 1.240 1.233 0.007 0.033 9.420
C16 #16 H161 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C16 #16 H162 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C16 #16 H163 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
O17 #17 H17 #25 6 29 0 0.971 0.973 -0.002 0.002 7.839
TOTAL BOND STRAIN ENERGY = 1.7365
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C7 63 15 37 0 100.558 96.197 4.361 0.557 1.379
S1 C2 #2 C3 15 63 64 0 134.473 129.284 5.189 0.462 0.813
S1 C2 #2 N6 15 63 39 0 121.201 117.958 3.243 0.240 1.064
C3 C2 #2 N6 64 63 39 0 104.322 107.255 -2.933 0.157 0.813
C2 C3 #3 N4 63 64 66 0 111.114 111.621 -0.507 0.006 1.038
C2 C3 #3 N13 63 64 45 0 129.146 120.063 9.083 1.662 0.981
N4 C3 #3 N13 66 64 45 0 119.730 113.371 6.359 1.016 1.199
C3 N4 #4 C5 64 66 63 0 104.760 103.779 0.981 0.025 1.206
N4 C5 #5 N6 66 63 39 0 111.895 110.865 1.030 0.023 1.012
N4 C5 #5 H5 66 63 5 0 125.299 125.134 0.165 0.000 0.643
N6 C5 #5 H5 39 63 5 0 122.806 121.127 1.679 0.038 0.617
C2 N6 #6 C5 63 39 63 0 107.908 109.599 -1.691 0.073 1.152
C2 N6 #6 C16 63 39 1 0 127.717 123.380 4.337 0.342 0.854
C5 N6 #6 C16 63 39 1 0 124.366 123.380 0.986 0.018 0.854
S1 C7 #7 N8 15 37 38 0 116.881 119.421 -2.540 0.148 1.027
S1 C7 #7 C12 15 37 37 0 120.795 121.037 -0.242 0.001 0.755
N8 C7 #7 C12 38 37 37 0 122.324 126.139 -3.815 0.195 0.596
C7 N8 #8 C9 37 38 37 0 117.388 115.406 1.982 0.092 1.085
N8 C9 #9 C10 38 37 37 0 123.810 126.139 -2.329 0.072 0.596
N8 C9 #9 H9 38 37 5 0 115.204 115.588 -0.384 0.002 0.693
C10 C9 #9 H9 37 37 5 0 120.986 120.571 0.415 0.002 0.563
C9 C10 #10 C11 37 37 37 0 118.397 119.977 -1.580 0.037 0.669
C9 C10 #10 H10 37 37 5 0 120.538 120.571 -0.033 0.000 0.563
C11 C10 #10 H10 37 37 5 0 121.064 120.571 0.493 0.003 0.563
C10 C11 #11 C12 37 37 37 0 119.181 119.977 -0.796 0.009 0.669
C10 C11 #11 H11 37 37 5 0 119.407 120.571 -1.164 0.017 0.563
C12 C11 #11 H11 37 37 5 0 121.412 120.571 0.841 0.009 0.563
C7 C12 #12 C11 37 37 37 0 118.892 119.977 -1.085 0.017 0.669
C7 C12 #12 O17 37 37 6 0 121.375 116.495 4.880 0.488 0.968
C11 C12 #12 O17 37 37 6 0 119.734 116.495 3.239 0.218 0.968
C3 N13 #13 O14 64 45 32 0 117.447 116.908 0.539 0.008 1.330
C3 N13 #13 O15 64 45 32 0 117.410 116.908 0.502 0.007 1.330
O14 N13 #13 O15 32 45 32 0 125.133 128.036 -2.903 0.277 1.467
N6 C16 #16 H161 39 1 5 0 108.705 106.299 2.406 0.101 0.811
N6 C16 #16 H162 39 1 5 0 108.712 106.299 2.413 0.102 0.811
N6 C16 #16 H163 39 1 5 0 109.515 106.299 3.216 0.180 0.811
H161 C16 #16 H162 5 1 5 0 111.078 108.836 2.242 0.056 0.516
H161 C16 #16 H163 5 1 5 0 109.390 108.836 0.554 0.003 0.516
H162 C16 #16 H163 5 1 5 0 109.418 108.836 0.582 0.004 0.516
C12 O17 #17 H17 37 6 29 0 109.241 105.409 3.832 0.227 0.726
TOTAL ANGLE STRAIN ENERGY = 6.8952
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C7 63 15 37 0 100.558 4.361 0.007 0.022 0.300
C7 S1 #1 C2 37 15 63 0 100.558 4.361 0.028 0.092 0.300
S1 C2 #2 C3 15 63 64 0 134.473 5.189 0.007 0.043 0.500
C3 C2 #2 S1 64 63 15 0 134.473 5.189 0.006 0.025 0.300
S1 C2 #2 N6 15 63 39 0 121.201 3.243 0.007 0.027 0.500
N6 C2 #2 S1 39 63 15 0 121.201 3.243 0.012 0.028 0.300
C3 C2 #2 N6 64 63 39 0 104.322 -2.933 0.006 -0.019 0.409
N6 C2 #2 C3 39 63 64 0 104.322 -2.933 0.012 -0.036 0.422
C2 C3 #3 N4 63 64 66 0 111.114 -0.507 0.006 -0.001 0.171
N4 C3 #3 C2 66 64 63 0 111.114 -0.507 0.018 -0.002 0.078
C2 C3 #3 N13 63 64 45 0 129.146 9.083 0.006 0.043 0.300
N13 C3 #3 C2 45 64 63 0 129.146 9.083 0.030 0.204 0.300
N4 C3 #3 N13 66 64 45 0 119.730 6.359 0.018 0.086 0.300
N13 C3 #3 N4 45 64 66 0 119.730 6.359 0.030 0.143 0.300
C3 N4 #4 C5 64 66 63 0 104.760 0.981 0.018 -0.008 -0.173
C5 N4 #4 C3 63 66 64 0 104.760 0.981 0.000 0.000 0.213
N4 C5 #5 N6 66 63 39 0 111.895 1.030 0.000 0.000 0.525
N6 C5 #5 N4 39 63 66 0 111.895 1.030 0.006 0.007 0.436
N4 C5 #5 H5 66 63 5 0 125.299 0.165 0.000 0.000 0.464
H5 C5 #5 N4 5 63 66 0 125.299 0.165 0.003 0.000 0.110
N6 C5 #5 H5 39 63 5 0 122.806 1.679 0.006 0.017 0.654
H5 C5 #5 N6 5 63 39 0 122.806 1.679 0.003 0.000 0.009
C2 N6 #6 C5 63 39 63 0 107.908 -1.691 0.012 -0.023 0.469
C5 N6 #6 C2 63 39 63 0 107.908 -1.691 0.006 -0.012 0.469
C2 N6 #6 C16 63 39 1 0 127.717 4.337 0.012 0.063 0.500
C16 N6 #6 C2 1 39 63 0 127.717 4.337 -0.001 -0.003 0.313
C5 N6 #6 C16 63 39 1 0 124.366 0.986 0.006 0.008 0.500
C16 N6 #6 C5 1 39 63 0 124.366 0.986 -0.001 -0.001 0.313
S1 C7 #7 N8 15 37 38 0 116.881 -2.540 0.028 -0.089 0.500
N8 C7 #7 S1 38 37 15 0 116.881 -2.540 0.026 -0.051 0.300
S1 C7 #7 C12 15 37 37 0 120.795 -0.242 0.028 -0.011 0.650
C12 C7 #7 S1 37 37 15 0 120.795 -0.242 0.025 -0.004 0.259
N8 C7 #7 C12 38 37 37 0 122.324 -3.815 0.026 0.118 -0.466
C12 C7 #7 N8 37 37 38 0 122.324 -3.815 0.025 0.101 -0.424
C7 N8 #8 C9 37 38 37 0 117.388 1.982 0.026 -0.045 -0.342
C9 N8 #8 C7 37 38 37 0 117.388 1.982 0.017 -0.030 -0.342
N8 C9 #9 C10 38 37 37 0 123.810 -2.329 0.017 0.048 -0.466
C10 C9 #9 N8 37 37 38 0 123.810 -2.329 0.010 0.026 -0.424
N8 C9 #9 H9 38 37 5 0 115.204 -0.384 0.017 -0.007 0.389
H9 C9 #9 N8 5 37 38 0 115.204 -0.384 0.003 -0.001 0.267
C10 C9 #9 H9 37 37 5 0 120.986 0.415 0.010 0.003 0.250
H9 C9 #9 C10 5 37 37 0 120.986 0.415 0.003 0.001 0.279
C9 C10 #10 C11 37 37 37 0 118.397 -1.580 0.010 0.017 -0.411
C11 C10 #10 C9 37 37 37 0 118.397 -1.580 0.017 0.028 -0.411
C9 C10 #10 H10 37 37 5 0 120.538 -0.033 0.010 0.000 0.250
H10 C10 #10 C9 5 37 37 0 120.538 -0.033 0.001 0.000 0.279
C11 C10 #10 H10 37 37 5 0 121.064 0.493 0.017 0.005 0.250
H10 C10 #10 C11 5 37 37 0 121.064 0.493 0.001 0.000 0.279
C10 C11 #11 C12 37 37 37 0 119.181 -0.796 0.017 0.014 -0.411
C12 C11 #11 C10 37 37 37 0 119.181 -0.796 0.019 0.015 -0.411
C10 C11 #11 H11 37 37 5 0 119.407 -1.164 0.017 -0.013 0.250
H11 C11 #11 C10 5 37 37 0 119.407 -1.164 0.001 -0.001 0.279
C12 C11 #11 H11 37 37 5 0 121.412 0.841 0.019 0.010 0.250
H11 C11 #11 C12 5 37 37 0 121.412 0.841 0.001 0.001 0.279
C7 C12 #12 C11 37 37 37 0 118.892 -1.085 0.025 0.028 -0.411
C11 C12 #12 C7 37 37 37 0 118.892 -1.085 0.019 0.021 -0.411
C7 C12 #12 O17 37 37 6 0 121.375 4.880 0.025 0.103 0.339
O17 C12 #12 C7 6 37 37 0 121.375 4.880 -0.008 -0.086 0.830
C11 C12 #12 O17 37 37 6 0 119.734 3.239 0.019 0.051 0.339
O17 C12 #12 C11 6 37 37 0 119.734 3.239 -0.008 -0.057 0.830
C3 N13 #13 O14 64 45 32 0 117.447 0.539 0.030 0.012 0.300
O14 N13 #13 C3 32 45 64 0 117.447 0.539 0.008 0.003 0.300
C3 N13 #13 O15 64 45 32 0 117.410 0.502 0.030 0.011 0.300
O15 N13 #13 C3 32 45 64 0 117.410 0.502 0.007 0.003 0.300
O14 N13 #13 O15 32 45 32 0 125.133 -2.903 0.008 -0.017 0.300
O15 N13 #13 O14 32 45 32 0 125.133 -2.903 0.007 -0.015 0.300
N6 C16 #16 H161 39 1 5 0 108.705 2.406 -0.001 -0.003 0.607
H161 C16 #16 N6 5 1 39 0 108.705 2.406 0.000 0.000 0.092
N6 C16 #16 H162 39 1 5 0 108.712 2.413 -0.001 -0.003 0.607
H162 C16 #16 N6 5 1 39 0 108.712 2.413 0.000 0.000 0.092
N6 C16 #16 H163 39 1 5 0 109.515 3.216 -0.001 -0.004 0.607
H163 C16 #16 N6 5 1 39 0 109.515 3.216 0.000 0.000 0.092
H161 C16 #16 H162 5 1 5 0 111.078 2.242 0.000 0.000 0.115
H162 C16 #16 H161 5 1 5 0 111.078 2.242 0.000 0.000 0.115
H161 C16 #16 H163 5 1 5 0 109.390 0.554 0.000 0.000 0.115
H163 C16 #16 H161 5 1 5 0 109.390 0.554 0.000 0.000 0.115
H162 C16 #16 H163 5 1 5 0 109.418 0.582 0.000 0.000 0.115
H163 C16 #16 H162 5 1 5 0 109.418 0.582 0.000 0.000 0.115
C12 O17 #17 H17 37 6 29 0 109.241 3.832 -0.008 -0.020 0.241
H17 O17 #17 C12 29 6 37 0 109.241 3.832 -0.002 -0.002 0.130
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8633
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 C3 N6 #6 15 63 64 39 0.744 0.001 0.050
S1 C2 N6 C3 #3 15 63 39 64 -0.620 0.000 0.050
C3 C2 N6 S1 #1 64 63 39 15 0.548 0.000 0.050
C2 C3 N4 N13 #13 63 64 66 45 0.921 0.001 0.040
C2 C3 N13 N4 #4 63 64 45 66 -1.107 0.001 0.040
N4 C3 N13 C2 #2 66 64 45 63 0.989 0.001 0.040
N4 C5 N6 H5 #18 66 63 39 5 0.000 0.000 0.068
N4 C5 H5 N6 #6 66 63 5 39 0.000 0.000 0.068
N6 C5 H5 N4 #4 39 63 5 66 0.000 0.000 0.068
C2 N6 C5 C16 #16 63 39 63 1 0.830 0.000 0.012
C2 N6 C16 C5 #5 63 39 1 63 -0.998 0.000 0.012
C5 N6 C16 C2 #2 63 39 1 63 0.957 0.000 0.012
S1 C7 N8 C12 #12 15 37 38 37 0.175 0.000 0.035
S1 C7 C12 N8 #8 15 37 37 38 -0.182 0.000 0.035
N8 C7 C12 S1 #1 38 37 37 15 0.185 0.000 0.035
N8 C9 C10 H9 #19 38 37 37 5 -0.155 0.000 0.046
N8 C9 H9 C10 #10 38 37 5 37 0.142 0.000 0.046
C10 C9 H9 N8 #8 37 37 5 38 -0.150 0.000 0.046
C9 C10 C11 H10 #20 37 37 37 5 0.000 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 0.000 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 0.000 0.000 0.015
C10 C11 C12 H11 #21 37 37 37 5 0.000 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 0.000 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 0.000 0.000 0.015
C7 C12 C11 O17 #17 37 37 37 6 0.072 0.000 0.048
C7 C12 O17 C11 #11 37 37 6 37 -0.074 0.000 0.048
C11 C12 O17 C7 #7 37 37 6 37 0.073 0.000 0.048
C3 N13 O14 O15 #15 64 45 32 32 -0.970 0.003 0.150
C3 N13 O15 O14 #14 64 45 32 32 0.970 0.003 0.150
O14 N13 O15 C3 #3 32 45 32 64 -1.053 0.004 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0147
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 C3 #3 N4 15 63 64 66 0 -179.328 0.001 0.000 7.000 0.000
S1 C2 #2 C3 #3 N13 15 63 64 45 0 1.859 0.007 0.000 7.000 0.000
S1 C2 #2 N6 #6 C5 15 63 39 63 0 179.199 0.001 0.000 4.000 0.000
S1 C2 #2 N6 #6 C16 15 63 39 1 0 0.248 0.000 0.000 4.000 0.000
S1 C7 #7 N8 #8 C9 15 37 38 37 0 -178.619 0.004 0.000 7.000 0.000
S1 C7 #7 C12 #12 C11 15 37 37 37 0 178.853 0.003 0.000 7.000 0.000
S1 C7 #7 C12 #12 O17 15 37 37 6 0 -1.062 0.002 0.000 7.000 0.000
C2 S1 #1 C7 #7 N8 63 15 37 38 0 30.415 0.333 0.000 1.300 0.000
C2 S1 #1 C7 #7 C12 63 15 37 37 0 -149.382 0.337 0.000 1.300 0.000
C2 C3 #3 N4 #4 C5 63 64 66 63 0 0.320 0.000 0.000 7.000 0.000
C2 C3 #3 N13 #13 O14 63 64 45 32 0 31.175 0.482 0.000 1.800 0.000
C2 C3 #3 N13 #13 O15 63 64 45 32 0 -149.918 0.452 0.000 1.800 0.000
C2 N6 #6 C5 #5 N4 63 39 63 66 0 0.384 0.000 0.000 4.000 0.000
C2 N6 #6 C5 #5 H5 63 39 63 5 0 -179.564 0.000 0.000 4.000 0.000
C2 N6 #6 C16 #16 H161 63 39 1 5 0 -60.653 0.000 0.000 0.000 -0.113
C2 N6 #6 C16 #16 H162 63 39 1 5 0 60.382 0.000 0.000 0.000 -0.113
C2 N6 #6 C16 #16 H163 63 39 1 5 0 179.884 0.000 0.000 0.000 -0.113
C3 C2 #2 S1 #1 C7 64 63 15 37 0 48.799 0.806 0.000 1.423 0.000
C3 C2 #2 N6 #6 C5 64 63 39 63 0 -0.161 0.000 0.000 4.000 0.000
C3 C2 #2 N6 #6 C16 64 63 39 1 0 -179.112 0.001 0.000 4.000 0.000
C3 N4 #4 C5 #5 N6 64 66 63 39 0 -0.426 0.000 0.000 7.000 0.000
C3 N4 #4 C5 #5 H5 64 66 63 5 0 179.521 0.000 0.000 7.000 0.000
N4 C3 #3 C2 #2 N6 66 64 63 39 0 -0.096 0.000 0.000 7.000 0.000
N4 C3 #3 N13 #13 O14 66 64 45 32 0 -147.550 0.518 0.000 1.800 0.000
N4 C3 #3 N13 #13 O15 66 64 45 32 0 31.357 0.487 0.000 1.800 0.000
N4 C5 #5 N6 #6 C16 66 63 39 1 0 179.379 0.000 0.000 4.000 0.000
C5 N4 #4 C3 #3 N13 63 66 64 45 0 179.260 0.001 0.000 7.000 0.000
C5 N6 #6 C16 #16 H161 63 39 1 5 0 120.556 -0.113 0.000 0.000 -0.113
C5 N6 #6 C16 #16 H162 63 39 1 5 0 -118.409 -0.113 0.000 0.000 -0.113
C5 N6 #6 C16 #16 H163 63 39 1 5 0 1.093 -0.113 0.000 0.000 -0.113
N6 C2 #2 S1 #1 C7 39 63 15 37 0 -130.331 0.827 0.000 1.423 0.000
N6 C2 #2 C3 #3 N13 39 63 64 45 0 -178.908 0.003 0.000 7.000 0.000
C7 N8 #8 C9 #9 C10 37 38 37 37 0 -0.677 0.001 0.000 7.000 0.000
C7 N8 #8 C9 #9 H9 37 38 37 5 0 179.152 0.002 0.000 7.000 0.000
C7 C12 #12 C11 #11 C10 37 37 37 37 0 0.149 0.000 0.000 7.000 0.000
C7 C12 #12 C11 #11 H11 37 37 37 5 0 -179.823 0.000 0.000 7.000 0.000
C7 C12 #12 O17 #17 H17 37 37 6 29 0 170.026 0.084 0.000 2.801 0.000
N8 C7 #7 C12 #12 C11 38 37 37 37 0 -0.932 0.002 0.000 7.000 0.000
N8 C7 #7 C12 #12 O17 38 37 37 6 0 179.153 0.002 0.000 7.000 0.000
N8 C9 #9 C10 #10 C11 38 37 37 37 0 -0.061 0.000 0.000 7.000 0.000
N8 C9 #9 C10 #10 H10 38 37 37 5 0 179.887 0.000 0.000 7.000 0.000
C9 N8 #8 C7 #7 C12 37 38 37 37 0 1.174 0.003 0.000 7.000 0.000
C9 C10 #10 C11 #11 C12 37 37 37 37 0 0.322 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 -179.705 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 O17 37 37 37 6 0 -179.934 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.880 0.000 0.000 7.000 0.000
C11 C12 #12 O17 #17 H17 37 37 6 29 0 -9.888 0.083 0.000 2.801 0.000
C12 C11 #11 C10 #10 H10 37 37 37 5 0 -179.625 0.000 0.000 7.000 0.000
C16 N6 #6 C5 #5 H5 1 39 63 5 0 -0.570 0.000 0.000 4.000 0.000
O17 C12 #12 C11 #11 H11 6 37 37 5 0 0.094 0.000 0.000 7.000 0.000
H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.068 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 0.347 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.1066
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
98.320 22.381 51.343 -28.962 71.868 4.071
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 S1 #1 4.006 -0.117 0.146 -0.263 5.467 4.075 0.118
C5 #5 S1 #1 3.882 -0.050 0.460 -0.509 -0.364 4.286 0.134
C7 #7 C3 #3 3.319 0.482 1.101 -0.618 9.315 4.193 0.068
C7 #7 C5 #5 4.764 -0.046 0.013 -0.059 1.036 4.193 0.068
C7 #7 N6 #6 3.861 -0.058 0.145 -0.202 1.247 4.095 0.069
N8 #8 C2 #2 2.873 1.713 2.816 -1.103 5.051 3.995 0.065
N8 #8 C3 #3 3.160 0.471 1.070 -0.599 -19.640 3.995 0.065
N8 #8 N4 #4 4.183 -0.048 0.013 -0.062 27.493 3.680 0.072
N8 #8 C5 #5 4.456 -0.048 0.016 -0.064 -1.668 3.995 0.065
N8 #8 N6 #6 3.819 -0.071 0.084 -0.154 -2.533 3.869 0.071
C9 #9 S1 #1 3.952 -0.084 0.369 -0.454 -1.568 4.286 0.134
C9 #9 C2 #2 4.169 -0.068 0.073 -0.141 -1.204 4.193 0.068
C9 #9 C3 #3 4.217 -0.068 0.063 -0.131 3.813 4.193 0.068
C10 #10 S1 #1 4.539 -0.120 0.064 -0.184 1.710 4.286 0.134
C10 #10 C7 #7 2.747 4.671 6.738 -2.067 -5.497 4.193 0.068
C11 #11 S1 #1 4.068 -0.117 0.258 -0.376 1.429 4.286 0.134
C11 #11 N8 #8 2.799 2.287 3.587 -1.300 8.129 3.995 0.065
C12 #12 C2 #2 3.988 -0.060 0.128 -0.188 -0.486 4.193 0.068
C12 #12 C3 #3 4.492 -0.059 0.028 -0.086 1.847 4.193 0.068
C12 #12 C9 #9 2.729 4.967 7.121 -2.155 1.183 4.193 0.068
N13 #13 S1 #1 3.515 0.349 1.224 -0.875 -10.573 4.215 0.134
N13 #13 C5 #5 3.508 0.099 0.490 -0.391 2.456 4.115 0.069
N13 #13 N6 #6 3.599 -0.016 0.275 -0.290 3.122 4.006 0.072
N13 #13 C7 #7 3.424 0.189 0.647 -0.458 37.803 4.115 0.069
N13 #13 N8 #8 3.298 0.122 0.536 -0.414 -59.091 3.895 0.070
N13 #13 C9 #9 4.016 -0.068 0.094 -0.162 12.559 4.115 0.069
N13 #13 C10 #10 4.765 -0.043 0.010 -0.053 -9.941 4.115 0.069
N13 #13 C12 #12 4.269 -0.066 0.043 -0.109 6.095 4.115 0.069
O14 #14 S1 #1 3.331 0.480 1.371 -0.890 8.045 4.075 0.120
O14 #14 C2 #2 2.947 1.094 1.959 -0.865 4.132 3.955 0.064
O14 #14 N4 #4 3.493 -0.071 0.117 -0.187 20.661 3.620 0.074
O14 #14 C5 #5 4.395 -0.048 0.016 -0.064 -1.418 3.955 0.064
O14 #14 N6 #6 4.196 -0.056 0.021 -0.077 -1.936 3.823 0.071
O14 #14 C7 #7 3.219 0.279 0.769 -0.490 -21.734 3.955 0.064
O14 #14 N8 #8 3.533 -0.069 0.124 -0.192 29.881 3.680 0.074
O14 #14 C9 #9 4.205 -0.057 0.029 -0.086 -6.494 3.955 0.064
O14 #14 C11 #11 4.409 -0.047 0.016 -0.063 5.808 3.955 0.064
O14 #14 C12 #12 3.724 -0.053 0.138 -0.191 -3.775 3.955 0.064
O15 #15 S1 #1 4.649 -0.080 0.021 -0.101 5.788 4.075 0.120
O15 #15 C2 #2 3.569 -0.020 0.232 -0.251 3.421 3.955 0.064
O15 #15 N4 #4 2.774 0.861 1.693 -0.832 25.923 3.620 0.074
O15 #15 C5 #5 4.014 -0.064 0.053 -0.117 -1.551 3.955 0.064
O15 #15 N6 #6 4.419 -0.044 0.011 -0.055 -1.839 3.823 0.071
O15 #15 C7 #7 4.299 -0.053 0.022 -0.074 -16.340 3.955 0.064
O15 #15 N8 #8 3.852 -0.068 0.041 -0.109 27.435 3.680 0.074
O15 #15 C9 #9 4.260 -0.054 0.025 -0.079 -6.410 3.955 0.064
C16 #16 S1 #1 3.179 1.654 3.163 -1.509 -3.105 4.180 0.128
C16 #16 C3 #3 3.596 0.013 0.314 -0.301 5.347 4.075 0.067
C16 #16 N4 #4 3.601 -0.059 0.131 -0.190 -9.857 3.795 0.067
C16 #16 C7 #7 4.510 -0.051 0.018 -0.068 7.660 4.075 0.067
O17 #17 S1 #1 3.052 1.749 3.223 -1.474 6.734 4.057 0.117
O17 #17 N8 #8 3.663 -0.073 0.070 -0.144 22.145 3.652 0.073
O17 #17 C9 #9 4.096 -0.059 0.037 -0.096 -6.824 3.936 0.063
O17 #17 C10 #10 3.651 -0.044 0.161 -0.205 5.375 3.936 0.063
O17 #17 O14 #14 4.187 -0.045 0.010 -0.055 21.700 3.590 0.076
H5 #18 C2 #2 3.254 0.028 0.161 -0.133 -1.081 3.793 0.025
H5 #18 C3 #3 3.195 0.050 0.200 -0.150 3.525 3.793 0.025
H5 #18 C16 #16 2.786 0.281 0.576 -0.295 3.366 3.599 0.028
H9 #19 C7 #7 3.278 0.021 0.148 -0.127 4.619 3.793 0.025
H9 #19 C11 #11 3.382 -0.001 0.102 -0.104 -1.633 3.793 0.025
H9 #19 C12 #12 3.815 -0.024 0.023 -0.047 1.063 3.793 0.025
H10 #20 C7 #7 3.831 -0.024 0.022 -0.046 5.281 3.793 0.025
H10 #20 N8 #8 3.384 -0.032 0.041 -0.073 -6.746 3.450 0.032
H10 #20 C12 #12 3.394 -0.003 0.098 -0.101 0.895 3.793 0.025
H10 #20 H9 #19 2.495 0.047 0.180 -0.134 2.202 2.970 0.022
H11 #21 C7 #7 3.401 -0.004 0.096 -0.100 4.455 3.793 0.025
H11 #21 C9 #9 3.369 0.001 0.107 -0.106 1.748 3.793 0.025
H11 #21 O17 #17 2.649 0.224 0.533 -0.308 -7.370 3.325 0.035
H11 #21 H10 #20 2.484 0.052 0.190 -0.138 2.211 2.970 0.022
H161 #22 S1 #1 3.115 0.308 0.710 -0.402 0.000 3.929 0.044
H161 #22 C2 #2 2.846 0.380 0.696 -0.316 0.000 3.793 0.025
H161 #22 C3 #3 4.013 -0.022 0.012 -0.034 0.000 3.793 0.025
H161 #22 C5 #5 3.184 0.054 0.208 -0.153 0.000 3.793 0.025
H162 #23 S1 #1 3.115 0.308 0.710 -0.402 0.000 3.929 0.044
H162 #23 C2 #2 2.845 0.383 0.699 -0.317 0.000 3.793 0.025
H162 #23 C3 #3 4.004 -0.022 0.012 -0.034 0.000 3.793 0.025
H162 #23 C5 #5 3.172 0.060 0.217 -0.157 0.000 3.793 0.025
H163 #24 S1 #1 4.255 -0.037 0.016 -0.053 0.000 3.929 0.044
H163 #24 C2 #2 3.393 -0.003 0.098 -0.101 0.000 3.793 0.025
H163 #24 C5 #5 2.585 1.152 1.735 -0.583 0.000 3.793 0.025
H163 #24 H5 #18 2.426 0.088 0.248 -0.161 0.000 2.970 0.022
H17 #25 C7 #7 3.203 -0.026 0.067 -0.093 14.177 3.403 0.031
H17 #25 C11 #11 2.403 1.007 1.600 -0.593 -6.853 3.403 0.031
H17 #25 H11 #21 2.246 0.114 0.288 -0.174 9.764 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
Z,Z'-1-METHYL-2-(2-CARBAMOYLAZIRIDINO)-GLYOXIME 981051408
New Structure Name/Conformational Index: CUDJAM
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=N
N2 #5 N=C N3 #6 N=C N4 #7 NC=O C1 #8 C=N
C2 #9 C=N C3 #10 CR3R C4 #11 CR3R C5 #12 CR
C6 #13 C=ON H2 #14 HO H3 #15 HO H14 #16 HNCO
H24 #17 HNCO H13 #18 HC H23 #19 HC H4 #20 HC
H15 #21 HC H25 #22 HC H35 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 40
N2 #5 9 N3 #6 9 N4 #7 10 C1 #8 3
C2 #9 3 C3 #10 22 C4 #11 22 C5 #12 1
C6 #13 3 H2 #14 21 H3 #15 21 H14 #16 28
H24 #17 28 H13 #18 5 H23 #19 5 H4 #20 5
H15 #21 5 H25 #22 5 H35 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 H2 #14 0.000 H3 #15 0.000 H14 #16 0.000
H24 #17 0.000 H13 #18 0.000 H23 #19 0.000 H4 #20 0.000
H15 #21 0.000 H25 #22 0.000 H35 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.388
N2 #5 -0.513 N3 #6 -0.513 N4 #7 -0.800 C1 #8 0.389
C2 #9 0.500 C3 #10 -0.031 C4 #11 0.069 C5 #12 0.061
C6 #13 0.630 H2 #14 0.400 H3 #15 0.400 H14 #16 0.370
H24 #17 0.370 H13 #18 0.100 H23 #19 0.100 H4 #20 0.100
H15 #21 0.000 H25 #22 0.000 H35 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 64.03199
Bond Stretching 1.20965
Angle Bending 4.92698
Out-of-Plane Bending -1.17932
Stretch-Bend 0.53740
Bond Torsion
Rotatable Bonds 15.69614
Ring Bonds 4.16116
Total Torsion 19.85731
Nonbonded
vdW Repulsion 30.91221
vdW Attraction -19.33553
Net vdW 11.57668
Electrostatic 27.10331
RMS gradient = 3.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C6 #13 7 3 0 1.222 1.222 0.000 0.000 12.950
O2 #2 N3 #6 6 9 0 1.401 1.395 0.006 0.012 4.491
O2 #2 H2 #14 6 21 0 0.975 0.972 0.003 0.005 7.794
O3 #3 N2 #5 6 9 0 1.400 1.395 0.005 0.008 4.491
O3 #3 H3 #15 6 21 0 0.976 0.972 0.004 0.008 7.794
N1 #4 C2 #9 40 3 0 1.388 1.370 0.018 0.143 6.110
N1 #4 C3 #10 40 22 0 1.454 1.459 -0.005 0.007 4.188
N1 #4 C4 #11 40 22 0 1.467 1.459 0.008 0.018 4.188
N2 #5 C1 #8 9 3 0 1.305 1.290 0.015 0.150 10.077
N3 #6 C2 #9 9 3 0 1.303 1.290 0.013 0.117 10.077
N4 #7 C6 #13 10 3 0 1.362 1.369 -0.007 0.018 5.829
N4 #7 H14 #16 10 28 0 1.010 1.015 -0.005 0.014 6.663
N4 #7 H24 #17 10 28 0 1.017 1.015 0.002 0.002 6.663
C1 #8 C2 #9 3 3 1 1.533 1.489 0.044 0.564 4.418
C1 #8 C5 #12 3 1 0 1.505 1.492 0.013 0.049 4.190
C3 #10 C4 #11 22 22 0 1.513 1.499 0.014 0.055 3.969
C3 #10 H13 #18 22 5 0 1.080 1.082 -0.002 0.001 5.191
C3 #10 H23 #19 22 5 0 1.081 1.082 -0.001 0.001 5.191
C4 #11 C6 #13 22 3 0 1.476 1.465 0.011 0.038 4.593
C4 #11 H4 #20 22 5 0 1.083 1.082 0.001 0.001 5.191
C5 #12 H15 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H25 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H35 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.2096
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N3 O2 #2 H2 9 6 21 0 102.556 101.592 0.964 0.023 1.115
N2 O3 #3 H3 9 6 21 0 103.017 101.592 1.425 0.049 1.115
C2 N1 #4 C3 3 40 22 0 120.693 114.420 6.273 0.884 1.072
C2 N1 #4 C4 3 40 22 0 117.806 114.420 3.386 0.263 1.072
C3 N1 #4 C4 22 40 22 3 62.393 57.777 4.616 0.092 0.204
O3 N2 #5 C1 6 9 3 0 111.058 106.872 4.186 0.589 1.579
O2 N3 #6 C2 6 9 3 0 111.637 106.872 4.765 0.760 1.579
C6 N4 #7 H14 3 10 28 0 118.508 120.277 -1.769 0.040 0.575
C6 N4 #7 H24 3 10 28 0 120.490 120.277 0.213 0.001 0.575
H14 N4 #7 H24 28 10 28 0 119.279 115.630 3.649 0.124 0.435
N2 C1 #8 C2 9 3 3 1 117.558 115.704 1.854 0.078 1.050
N2 C1 #8 C5 9 3 1 0 125.697 119.788 5.909 0.718 0.978
C2 C1 #8 C5 3 3 1 1 116.741 114.612 2.129 0.119 1.214
N1 C2 #9 N3 40 3 9 0 129.245 128.078 1.167 0.025 0.844
N1 C2 #9 C1 40 3 3 1 116.537 117.124 -0.587 0.008 1.003
N3 C2 #9 C1 9 3 3 1 114.159 115.704 -1.545 0.056 1.050
N1 C3 #10 C4 40 22 22 3 59.211 61.163 -1.952 0.015 0.178
N1 C3 #10 H13 40 22 5 0 115.984 112.855 3.129 0.137 0.653
N1 C3 #10 H23 40 22 5 0 113.266 112.855 0.411 0.002 0.653
C4 C3 #10 H13 22 22 5 0 118.572 117.875 0.697 0.006 0.583
C4 C3 #10 H23 22 22 5 0 118.944 117.875 1.069 0.014 0.583
H13 C3 #10 H23 5 22 5 0 117.287 114.938 2.349 0.029 0.242
N1 C4 #11 C3 40 22 22 3 58.397 61.163 -2.766 0.030 0.178
N1 C4 #11 C6 40 22 3 0 115.562 114.288 1.274 0.036 1.033
N1 C4 #11 H4 40 22 5 0 116.923 112.855 4.068 0.230 0.653
C3 C4 #11 C6 22 22 3 0 121.235 119.252 1.983 0.073 0.861
C3 C4 #11 H4 22 22 5 0 116.507 117.875 -1.368 0.024 0.583
C6 C4 #11 H4 3 22 5 0 115.812 116.738 -0.926 0.011 0.559
C1 C5 #12 H15 3 1 5 0 110.609 108.385 2.224 0.069 0.650
C1 C5 #12 H25 3 1 5 0 109.154 108.385 0.769 0.008 0.650
C1 C5 #12 H35 3 1 5 0 110.692 108.385 2.307 0.075 0.650
H15 C5 #12 H25 5 1 5 0 109.215 108.836 0.379 0.002 0.516
H15 C5 #12 H35 5 1 5 0 107.730 108.836 -1.106 0.014 0.516
H25 C5 #12 H35 5 1 5 0 109.411 108.836 0.575 0.004 0.516
O1 C6 #13 N4 7 3 10 0 123.405 127.152 -3.747 0.287 0.907
O1 C6 #13 C4 7 3 22 0 121.745 121.851 -0.106 0.000 1.093
N4 C6 #13 C4 10 3 22 0 114.839 113.651 1.188 0.033 1.076
TOTAL ANGLE STRAIN ENERGY = 4.9270
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N3 O2 #2 H2 9 6 21 0 102.556 0.964 0.006 0.004 0.300
H2 O2 #2 N3 21 6 9 0 102.556 0.964 0.003 0.001 0.100
N2 O3 #3 H3 9 6 21 0 103.017 1.425 0.005 0.005 0.300
H3 O3 #3 N2 21 6 9 0 103.017 1.425 0.004 0.001 0.100
C2 N1 #4 C3 3 40 22 0 120.693 6.273 0.018 0.087 0.300
C3 N1 #4 C2 22 40 3 0 120.693 6.273 -0.005 -0.023 0.300
C2 N1 #4 C4 3 40 22 0 117.806 3.386 0.018 0.047 0.300
C4 N1 #4 C2 22 40 3 0 117.806 3.386 0.008 0.020 0.300
C3 N1 #4 C4 22 40 22 5 62.393 4.616 -0.005 -0.017 0.300
C4 N1 #4 C3 22 40 22 5 62.393 4.616 0.008 0.027 0.300
O3 N2 #5 C1 6 9 3 0 111.058 4.186 0.005 0.016 0.300
C1 N2 #5 O3 3 9 6 0 111.058 4.186 0.015 0.046 0.300
O2 N3 #6 C2 6 9 3 0 111.637 4.765 0.006 0.022 0.300
C2 N3 #6 O2 3 9 6 0 111.637 4.765 0.013 0.046 0.300
C6 N4 #7 H14 3 10 28 0 118.508 -1.769 -0.007 0.004 0.137
H14 N4 #7 C6 28 10 3 0 118.508 -1.769 -0.005 0.002 0.066
C6 N4 #7 H24 3 10 28 0 120.490 0.213 -0.007 0.000 0.137
H24 N4 #7 C6 28 10 3 0 120.490 0.213 0.002 0.000 0.066
H14 N4 #7 H24 28 10 28 0 119.279 3.649 -0.005 -0.004 0.081
H24 N4 #7 H14 28 10 28 0 119.279 3.649 0.002 0.001 0.081
N2 C1 #8 C2 9 3 3 1 117.558 1.854 0.015 0.020 0.300
C2 C1 #8 N2 3 3 9 1 117.558 1.854 0.044 0.061 0.300
N2 C1 #8 C5 9 3 1 0 125.697 5.909 0.015 0.065 0.300
C5 C1 #8 N2 1 3 9 0 125.697 5.909 0.013 0.057 0.300
C2 C1 #8 C5 3 3 1 2 116.741 2.129 0.044 0.034 0.145
C5 C1 #8 C2 1 3 3 2 116.741 2.129 0.013 0.021 0.303
N1 C2 #9 N3 40 3 9 0 129.245 1.167 0.018 0.014 0.260
N3 C2 #9 N1 9 3 40 0 129.245 1.167 0.013 0.026 0.680
N1 C2 #9 C1 40 3 3 1 116.537 -0.587 0.018 -0.008 0.300
C1 C2 #9 N1 3 3 40 1 116.537 -0.587 0.044 -0.019 0.300
N3 C2 #9 C1 9 3 3 1 114.159 -1.545 0.013 -0.015 0.300
C1 C2 #9 N3 3 3 9 1 114.159 -1.545 0.044 -0.051 0.300
N1 C3 #10 C4 40 22 22 5 59.211 -1.952 -0.005 0.007 0.300
C4 C3 #10 N1 22 22 40 5 59.211 -1.952 0.014 -0.021 0.300
N1 C3 #10 H13 40 22 5 0 115.984 3.129 -0.005 -0.011 0.300
H13 C3 #10 N1 5 22 40 0 115.984 3.129 -0.002 -0.001 0.100
N1 C3 #10 H23 40 22 5 0 113.266 0.411 -0.005 -0.001 0.300
H23 C3 #10 N1 5 22 40 0 113.266 0.411 -0.001 0.000 0.100
C4 C3 #10 H13 22 22 5 0 118.572 0.697 0.014 0.003 0.108
H13 C3 #10 C4 5 22 22 0 118.572 0.697 -0.002 0.000 0.181
C4 C3 #10 H23 22 22 5 0 118.944 1.069 0.014 0.004 0.108
H23 C3 #10 C4 5 22 22 0 118.944 1.069 -0.001 -0.001 0.181
H13 C3 #10 H23 5 22 5 0 117.287 2.349 -0.002 -0.002 0.254
H23 C3 #10 H13 5 22 5 0 117.287 2.349 -0.001 -0.002 0.254
N1 C4 #11 C3 40 22 22 5 58.397 -2.766 0.008 -0.016 0.300
C3 C4 #11 N1 22 22 40 5 58.397 -2.766 0.014 -0.029 0.300
N1 C4 #11 C6 40 22 3 0 115.562 1.274 0.008 0.007 0.300
C6 C4 #11 N1 3 22 40 0 115.562 1.274 0.011 0.010 0.300
N1 C4 #11 H4 40 22 5 0 116.923 4.068 0.008 0.024 0.300
H4 C4 #11 N1 5 22 40 0 116.923 4.068 0.001 0.001 0.100
C3 C4 #11 C6 22 22 3 0 121.235 1.983 0.014 0.021 0.300
C6 C4 #11 C3 3 22 22 0 121.235 1.983 0.011 0.016 0.300
C3 C4 #11 H4 22 22 5 0 116.507 -1.368 0.014 -0.005 0.108
H4 C4 #11 C3 5 22 22 0 116.507 -1.368 0.001 -0.001 0.181
C6 C4 #11 H4 3 22 5 0 115.812 -0.926 0.011 -0.008 0.300
H4 C4 #11 C6 5 22 3 0 115.812 -0.926 0.001 0.000 0.100
C1 C5 #12 H15 3 1 5 0 110.609 2.224 0.013 0.011 0.157
H15 C5 #12 C1 5 1 3 0 110.609 2.224 0.000 0.000 0.115
C1 C5 #12 H25 3 1 5 0 109.154 0.769 0.013 0.004 0.157
H25 C5 #12 C1 5 1 3 0 109.154 0.769 0.000 0.000 0.115
C1 C5 #12 H35 3 1 5 0 110.692 2.307 0.013 0.012 0.157
H35 C5 #12 C1 5 1 3 0 110.692 2.307 0.000 0.000 0.115
H15 C5 #12 H25 5 1 5 0 109.215 0.379 0.000 0.000 0.115
H25 C5 #12 H15 5 1 5 0 109.215 0.379 0.000 0.000 0.115
H15 C5 #12 H35 5 1 5 0 107.730 -1.106 0.000 0.000 0.115
H35 C5 #12 H15 5 1 5 0 107.730 -1.106 0.000 0.000 0.115
H25 C5 #12 H35 5 1 5 0 109.411 0.575 0.000 0.000 0.115
H35 C5 #12 H25 5 1 5 0 109.411 0.575 0.000 0.000 0.115
O1 C6 #13 N4 7 3 10 0 123.405 -3.747 0.000 0.000 0.771
N4 C6 #13 O1 10 3 7 0 123.405 -3.747 -0.007 0.022 0.353
O1 C6 #13 C4 7 3 22 0 121.745 -0.106 0.000 0.000 0.300
C4 C6 #13 O1 22 3 7 0 121.745 -0.106 0.011 -0.001 0.300
N4 C6 #13 C4 10 3 22 0 114.839 1.188 -0.007 -0.006 0.300
C4 C6 #13 N4 22 3 10 0 114.839 1.188 0.011 0.010 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5374
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C3 C4 #11 3 40 22 22 -57.654 -0.364 -0.005
C2 N1 C4 C3 #10 3 40 22 22 55.218 -0.334 -0.005
C3 N1 C4 C2 #9 22 40 22 3 -55.068 -0.332 -0.005
C6 N4 H14 H24 #17 3 10 28 28 12.938 -0.070 -0.019
C6 N4 H24 H14 #16 3 10 28 28 -13.198 -0.073 -0.019
H14 N4 H24 C6 #13 28 10 28 3 13.036 -0.071 -0.019
N2 C1 C2 C5 #12 9 3 3 1 -0.661 0.001 0.130
N2 C1 C5 C2 #9 9 3 1 3 0.721 0.001 0.130
C2 C1 C5 N2 #5 3 3 1 9 -0.656 0.001 0.130
N1 C2 N3 C1 #8 40 3 9 3 -2.687 0.021 0.130
N1 C2 C1 N3 #6 40 3 3 9 2.326 0.015 0.130
N3 C2 C1 N1 #4 9 3 3 40 -2.280 0.015 0.130
O1 C6 N4 C4 #11 7 3 10 22 -1.113 0.004 0.130
O1 C6 C4 N4 #7 7 3 22 10 1.092 0.003 0.130
N4 C6 C4 O1 #1 10 3 22 7 -1.024 0.003 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1793
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C6 #13 N4 #7 H14 7 3 10 28 0 -7.863 1.086 1.435 4.975 -0.454
O1 C6 #13 N4 #7 H24 7 3 10 28 0 -172.803 0.068 1.435 4.975 -0.454
O1 C6 #13 C4 #11 N1 7 3 22 40 0 125.572 0.656 0.000 0.400 0.400
O1 C6 #13 C4 #11 C3 7 3 22 22 0 58.483 0.291 0.000 0.400 0.400
O1 C6 #13 C4 #11 H4 7 3 22 5 0 -92.345 0.624 0.000 0.400 0.400
O2 N3 #6 C2 #9 N1 6 9 3 40 0 0.314 0.000 0.000 16.000 0.000
O2 N3 #6 C2 #9 C1 6 9 3 3 0 -176.741 0.052 0.000 16.000 0.000
O3 N2 #5 C1 #8 C2 6 9 3 3 0 -179.004 0.005 0.000 16.000 0.000
O3 N2 #5 C1 #8 C5 6 9 3 1 0 0.182 0.000 0.000 16.000 0.000
N1 C2 #9 C1 #8 N2 40 3 3 9 1 -41.553 0.264 0.000 0.600 0.000
N1 C2 #9 C1 #8 C5 40 3 3 1 1 139.187 0.256 0.000 0.600 0.000
N1 C3 #10 C4 #11 C6 40 22 22 3 0 102.672 0.191 0.000 0.000 0.236
N1 C3 #10 C4 #11 H4 40 22 22 5 0 -106.692 0.208 0.000 0.000 0.236
N1 C4 #11 C3 #10 H13 40 22 22 5 0 104.846 0.201 0.000 0.000 0.236
N1 C4 #11 C3 #10 H23 40 22 22 5 0 -101.297 0.184 0.000 0.000 0.236
N1 C4 #11 C6 #13 N4 40 22 3 10 0 -55.631 0.000 0.000 0.000 0.000
N2 C1 #8 C2 #9 N3 9 3 3 9 1 135.898 0.291 0.000 0.600 0.000
N2 C1 #8 C5 #12 H15 9 3 1 5 0 158.581 0.138 0.000 0.400 0.300
N2 C1 #8 C5 #12 H25 9 3 1 5 0 -81.232 0.474 0.000 0.400 0.300
N2 C1 #8 C5 #12 H35 9 3 1 5 0 39.251 0.240 0.000 0.400 0.300
N3 C2 #9 N1 #4 C3 9 3 40 22 0 54.882 2.609 0.000 3.900 0.000
N3 C2 #9 N1 #4 C4 9 3 40 22 0 127.652 2.445 0.000 3.900 0.000
N3 C2 #9 C1 #8 C5 9 3 3 1 1 -43.362 0.283 0.000 0.600 0.000
N4 C6 #13 C4 #11 C3 10 3 22 22 0 -122.721 0.000 0.000 0.000 0.000
N4 C6 #13 C4 #11 H4 10 3 22 5 0 86.452 0.000 0.000 0.000 0.000
C1 N2 #5 O3 #3 H3 3 9 6 21 0 173.075 0.052 0.000 3.600 0.000
C1 C2 #9 N1 #4 C3 3 3 40 22 2 -128.122 2.228 0.000 3.600 0.000
C1 C2 #9 N1 #4 C4 3 3 40 22 2 -55.352 2.436 0.000 3.600 0.000
C2 N1 #4 C3 #10 C4 3 40 22 22 0 107.563 0.267 0.000 0.000 0.297
C2 N1 #4 C3 #10 H13 3 40 22 5 0 -1.640 0.296 0.000 0.000 0.297
C2 N1 #4 C3 #10 H23 3 40 22 5 0 -141.520 0.212 0.000 0.000 0.297
C2 N1 #4 C4 #11 C3 3 40 22 22 0 -112.050 0.284 0.000 0.000 0.297
C2 N1 #4 C4 #11 C6 3 40 22 3 0 135.578 0.250 0.000 0.000 0.297
C2 N1 #4 C4 #11 H4 3 40 22 5 0 -6.072 0.290 0.000 0.000 0.297
C2 N3 #6 O2 #2 H2 3 9 6 21 0 173.624 0.044 0.000 3.600 0.000
C2 C1 #8 C5 #12 H15 3 3 1 5 2 -22.227 0.311 0.000 0.000 0.446
C2 C1 #8 C5 #12 H25 3 3 1 5 2 97.961 0.313 0.000 0.000 0.446
C2 C1 #8 C5 #12 H35 3 3 1 5 2 -141.557 0.318 0.000 0.000 0.446
C3 N1 #4 C4 #11 C6 22 40 22 3 0 -112.372 0.285 0.000 0.000 0.297
C3 N1 #4 C4 #11 H4 22 40 22 5 0 105.978 0.259 0.000 0.000 0.297
C4 N1 #4 C3 #10 H13 22 40 22 5 0 -109.203 0.274 0.000 0.000 0.297
C4 N1 #4 C3 #10 H23 22 40 22 5 0 110.917 0.281 0.000 0.000 0.297
C4 C6 #13 N4 #7 H14 22 3 10 28 0 173.364 0.080 0.000 6.000 0.000
C4 C6 #13 N4 #7 H24 22 3 10 28 0 8.423 0.129 0.000 6.000 0.000
C6 C4 #11 C3 #10 H13 3 22 22 5 0 -152.482 0.103 0.000 0.000 0.236
C6 C4 #11 C3 #10 H23 3 22 22 5 0 1.375 0.236 0.000 0.000 0.236
H13 C3 #10 C4 #11 H4 5 22 22 5 0 -1.845 0.235 0.000 0.000 0.236
H23 C3 #10 C4 #11 H4 5 22 22 5 0 152.011 0.106 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 19.8573
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
54.376 11.577 30.912 -19.336 27.103 15.696
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #4 O1 #1 3.464 -0.052 0.169 -0.221 15.673 3.717 0.070
N1 #4 O2 #2 2.707 1.732 2.885 -1.153 11.810 3.742 0.071
N1 #4 O3 #3 4.234 -0.049 0.014 -0.063 10.136 3.742 0.071
N2 #5 N1 #4 2.886 1.092 2.008 -0.915 16.883 3.841 0.072
N3 #6 N2 #5 3.443 -0.031 0.239 -0.269 18.765 3.789 0.072
N4 #7 O3 #3 3.981 -0.063 0.032 -0.095 22.211 3.742 0.071
N4 #7 N1 #4 2.936 1.033 1.926 -0.893 25.889 3.890 0.072
N4 #7 N2 #5 3.133 0.300 0.840 -0.540 42.817 3.841 0.072
C1 #8 O2 #2 3.644 -0.062 0.114 -0.176 -8.839 3.799 0.067
C1 #8 N4 #7 3.784 -0.065 0.115 -0.181 -26.951 3.938 0.070
C2 #9 O3 #3 3.666 -0.064 0.106 -0.169 -11.293 3.799 0.067
C2 #9 N4 #7 3.846 -0.068 0.094 -0.163 -34.093 3.938 0.070
C3 #10 O1 #1 3.127 0.200 0.647 -0.447 1.385 3.776 0.066
C3 #10 O2 #2 2.919 0.752 1.493 -0.741 1.169 3.799 0.067
C3 #10 N2 #5 4.223 -0.057 0.024 -0.081 1.236 3.892 0.069
C3 #10 N3 #6 3.140 0.353 0.909 -0.556 1.241 3.892 0.069
C3 #10 N4 #7 3.599 -0.036 0.215 -0.251 1.692 3.938 0.070
C3 #10 C1 #8 3.673 -0.042 0.188 -0.230 -0.807 3.984 0.068
C4 #11 O2 #2 3.890 -0.065 0.050 -0.115 -1.960 3.799 0.067
C4 #11 N2 #5 3.298 0.118 0.523 -0.405 -3.511 3.892 0.069
C4 #11 N3 #6 3.563 -0.037 0.209 -0.246 -2.440 3.892 0.069
C4 #11 C1 #8 3.024 0.899 1.707 -0.809 2.175 3.984 0.068
C5 #12 O2 #2 4.262 -0.047 0.014 -0.061 -1.583 3.771 0.068
C5 #12 O3 #3 2.687 1.972 3.185 -1.213 -1.871 3.771 0.068
C5 #12 N1 #4 3.726 -0.062 0.130 -0.193 -1.561 3.914 0.070
C5 #12 N3 #6 2.902 1.070 1.959 -0.889 -2.640 3.867 0.069
C5 #12 C4 #11 4.051 -0.066 0.051 -0.117 0.341 3.961 0.068
C6 #13 N2 #5 3.741 -0.065 0.114 -0.179 -28.311 3.892 0.069
C6 #13 C1 #8 3.952 -0.068 0.075 -0.143 20.334 3.984 0.068
C6 #13 C2 #9 3.631 -0.032 0.216 -0.248 21.312 3.984 0.068
H2 #14 C2 #9 3.008 -0.016 0.104 -0.120 16.290 3.299 0.033
H3 #15 C1 #8 3.008 -0.016 0.104 -0.120 12.674 3.299 0.033
H14 #16 O1 #1 2.524 -0.018 0.012 -0.031 -20.406 2.443 0.019
H14 #16 C4 #11 3.319 -0.033 0.030 -0.063 1.887 3.299 0.033
H24 #17 N1 #4 2.671 -0.017 0.012 -0.029 -17.522 2.602 0.017
H24 #17 N2 #5 2.199 0.020 0.115 -0.095 -28.030 2.561 0.018
H24 #17 C1 #8 3.019 -0.017 0.099 -0.117 15.574 3.299 0.033
H24 #17 C2 #9 3.285 -0.033 0.035 -0.067 18.421 3.299 0.033
H24 #17 C4 #11 2.546 0.344 0.695 -0.351 2.449 3.299 0.033
H13 #18 O2 #2 2.615 0.278 0.614 -0.335 -4.200 3.325 0.035
H13 #18 N3 #6 2.947 0.058 0.245 -0.187 -5.683 3.489 0.031
H13 #18 C1 #8 3.894 -0.024 0.011 -0.035 3.275 3.633 0.027
H13 #18 C2 #9 2.646 0.619 1.045 -0.427 4.619 3.633 0.027
H13 #18 C6 #13 3.525 -0.027 0.040 -0.067 4.388 3.633 0.027
H23 #19 O1 #1 3.045 -0.025 0.092 -0.117 -6.115 3.280 0.036
H23 #19 O2 #2 3.385 -0.035 0.028 -0.063 -3.258 3.325 0.035
H23 #19 N4 #7 3.836 -0.025 0.011 -0.037 -6.837 3.563 0.030
H23 #19 C2 #9 3.313 -0.013 0.087 -0.100 3.703 3.633 0.027
H23 #19 C6 #13 2.819 0.266 0.550 -0.284 5.469 3.633 0.027
H4 #20 O1 #1 2.971 -0.013 0.125 -0.138 -4.700 3.280 0.036
H4 #20 N2 #5 3.290 -0.026 0.065 -0.091 -5.100 3.489 0.031
H4 #20 N3 #6 3.672 -0.028 0.016 -0.045 -4.577 3.489 0.031
H4 #20 N4 #7 2.946 0.094 0.298 -0.204 -6.650 3.563 0.030
H4 #20 C1 #8 2.835 0.244 0.518 -0.274 4.477 3.633 0.027
H4 #20 C2 #9 2.621 0.693 1.147 -0.454 4.663 3.633 0.027
H4 #20 C5 #12 3.507 -0.027 0.039 -0.066 0.569 3.599 0.028
H4 #20 H13 #18 2.514 0.038 0.166 -0.128 0.972 2.970 0.022
H4 #20 H23 #19 3.131 -0.020 0.011 -0.031 0.783 2.970 0.022
H15 #21 N1 #4 3.763 -0.027 0.015 -0.042 0.000 3.563 0.030
H15 #21 N2 #5 3.349 -0.029 0.052 -0.081 0.000 3.489 0.031
H15 #21 N3 #6 2.701 0.312 0.639 -0.327 0.000 3.489 0.031
H15 #21 C2 #9 2.642 0.629 1.059 -0.430 0.000 3.633 0.027
H25 #22 O3 #3 2.963 -0.002 0.148 -0.150 0.000 3.325 0.035
H25 #22 N2 #5 2.957 0.053 0.236 -0.183 0.000 3.489 0.031
H25 #22 N3 #6 3.127 -0.005 0.122 -0.127 0.000 3.489 0.031
H25 #22 C2 #9 3.139 0.024 0.166 -0.142 0.000 3.633 0.027
H35 #23 O3 #3 2.459 0.658 1.156 -0.498 0.000 3.325 0.035
H35 #23 N2 #5 2.743 0.246 0.543 -0.297 0.000 3.489 0.031
H35 #23 C2 #9 3.431 -0.023 0.057 -0.080 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-TRIMETHYLSILYL-TRANS-2-METHOXY-CYCLOHEXANOL 981051408
New Structure Name/Conformational Index: CUDNEU
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI O1 #2 OR O2 #3 OR C1 #4 CR
C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR
C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR
C10 #13 CR H1 #14 HOR H11 #15 HC H12 #16 HC
H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC
H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC
H52 #25 HC H61 #26 HC H62 #27 HC H71 #28 HC
H72 #29 HC H81 #30 HC H82 #31 HC H91 #32 HC
H101 #33 HC H102 #34 HC H103 #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 O1 #2 6 O2 #3 6 C1 #4 1
C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1
C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1
C10 #13 1 H1 #14 21 H11 #15 5 H12 #16 5
H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5
H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5
H52 #25 5 H61 #26 5 H62 #27 5 H71 #28 5
H72 #29 5 H81 #30 5 H82 #31 5 H91 #32 5
H101 #33 5 H102 #34 5 H103 #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 H1 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000
H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000
H101 #33 0.000 H102 #34 0.000 H103 #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.322 O1 #2 -0.560 O2 #3 -0.680 C1 #4 -0.081
C2 #5 -0.081 C3 #6 -0.081 C4 #7 0.200 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.280
C10 #13 0.280 H1 #14 0.400 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000
H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000
H101 #33 0.000 H102 #34 0.000 H103 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.57413
Bond Stretching 13.26969
Angle Bending 9.53206
Out-of-Plane Bending 0.00000
Stretch-Bend -11.34632
Bond Torsion
Rotatable Bonds 2.24577
Ring Bonds -1.18797
Total Torsion 1.05780
Nonbonded
vdW Repulsion 46.39192
vdW Attraction -32.31146
Net vdW 14.08047
Electrostatic 19.98043
RMS gradient = 2.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 C1 #4 19 1 0 1.875 1.830 0.045 0.379 2.866
SI1 #1 C2 #5 19 1 0 1.878 1.830 0.048 0.431 2.866
SI1 #1 C3 #6 19 1 0 1.875 1.830 0.045 0.382 2.866
SI1 #1 C4 #7 19 1 0 2.097 1.830 0.267 9.288 2.866
O1 #2 C4 #7 6 1 0 1.455 1.418 0.037 0.463 5.047
O1 #2 C10 #13 6 1 0 1.418 1.418 0.000 0.000 5.047
O2 #3 C9 #12 6 1 0 1.431 1.418 0.013 0.056 5.047
O2 #3 H1 #14 6 21 0 0.973 0.972 0.001 0.001 7.794
C1 #4 H11 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #4 H12 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #4 H13 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #5 H21 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H22 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H23 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H31 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #6 H32 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #6 H33 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #7 C5 #8 1 1 0 1.560 1.508 0.052 0.746 4.258
C4 #7 C9 #12 1 1 0 1.564 1.508 0.056 0.848 4.258
C5 #8 C6 #9 1 1 0 1.532 1.508 0.024 0.168 4.258
C5 #8 H51 #24 1 5 0 1.097 1.093 0.004 0.004 4.766
C5 #8 H52 #25 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #9 C7 #10 1 1 0 1.526 1.508 0.018 0.093 4.258
C6 #9 H61 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #9 H62 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #10 C8 #11 1 1 0 1.529 1.508 0.021 0.134 4.258
C7 #10 H71 #28 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H72 #29 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #11 C9 #12 1 1 0 1.537 1.508 0.029 0.237 4.258
C8 #11 H81 #30 1 5 0 1.097 1.093 0.004 0.004 4.766
C8 #11 H82 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H91 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #13 H101 #33 1 5 0 1.090 1.093 -0.003 0.002 4.766
C10 #13 H102 #34 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #13 H103 #35 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 13.2697
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 SI1 #1 C2 1 19 1 0 111.149 113.339 -2.190 0.066 0.616
C1 SI1 #1 C3 1 19 1 0 110.349 113.339 -2.990 0.123 0.616
C1 SI1 #1 C4 1 19 1 0 108.684 113.339 -4.655 0.302 0.616
C2 SI1 #1 C3 1 19 1 0 110.253 113.339 -3.086 0.131 0.616
C2 SI1 #1 C4 1 19 1 0 106.765 113.339 -6.574 0.610 0.616
C3 SI1 #1 C4 1 19 1 0 109.551 113.339 -3.788 0.199 0.616
C4 O1 #2 C10 1 6 1 0 117.724 106.926 10.798 2.829 1.197
C9 O2 #3 H1 1 6 21 0 107.646 106.503 1.143 0.023 0.793
SI1 C1 #4 H11 19 1 5 0 110.260 113.195 -2.935 0.087 0.450
SI1 C1 #4 H12 19 1 5 0 110.835 113.195 -2.360 0.056 0.450
SI1 C1 #4 H13 19 1 5 0 111.606 113.195 -1.589 0.025 0.450
H11 C1 #4 H12 5 1 5 0 107.911 108.836 -0.925 0.010 0.516
H11 C1 #4 H13 5 1 5 0 107.876 108.836 -0.960 0.010 0.516
H12 C1 #4 H13 5 1 5 0 108.222 108.836 -0.614 0.004 0.516
SI1 C2 #5 H21 19 1 5 0 110.930 113.195 -2.265 0.051 0.450
SI1 C2 #5 H22 19 1 5 0 110.604 113.195 -2.591 0.067 0.450
SI1 C2 #5 H23 19 1 5 0 110.494 113.195 -2.701 0.073 0.450
H21 C2 #5 H22 5 1 5 0 108.291 108.836 -0.545 0.003 0.516
H21 C2 #5 H23 5 1 5 0 108.180 108.836 -0.656 0.005 0.516
H22 C2 #5 H23 5 1 5 0 108.249 108.836 -0.587 0.004 0.516
SI1 C3 #6 H31 19 1 5 0 110.304 113.195 -2.891 0.084 0.450
SI1 C3 #6 H32 19 1 5 0 111.158 113.195 -2.037 0.042 0.450
SI1 C3 #6 H33 19 1 5 0 111.006 113.195 -2.189 0.048 0.450
H31 C3 #6 H32 5 1 5 0 107.987 108.836 -0.849 0.008 0.516
H31 C3 #6 H33 5 1 5 0 107.866 108.836 -0.970 0.011 0.516
H32 C3 #6 H33 5 1 5 0 108.401 108.836 -0.435 0.002 0.516
SI1 C4 #7 O1 19 1 6 0 111.819 117.214 -5.395 0.600 0.906
SI1 C4 #7 C5 19 1 1 0 106.988 115.436 -8.448 1.251 0.755
SI1 C4 #7 C9 19 1 1 0 110.788 115.436 -4.648 0.369 0.755
O1 C4 #7 C5 6 1 1 0 104.666 108.133 -3.467 0.268 0.992
O1 C4 #7 C9 6 1 1 0 113.176 108.133 5.043 0.533 0.992
C5 C4 #7 C9 1 1 1 0 109.002 109.608 -0.606 0.007 0.851
C4 C5 #8 C6 1 1 1 0 111.675 109.608 2.067 0.079 0.851
C4 C5 #8 H51 1 1 5 0 111.109 110.549 0.560 0.004 0.636
C4 C5 #8 H52 1 1 5 0 110.189 110.549 -0.360 0.002 0.636
C6 C5 #8 H51 1 1 5 0 108.349 110.549 -2.200 0.069 0.636
C6 C5 #8 H52 1 1 5 0 108.105 110.549 -2.444 0.085 0.636
H51 C5 #8 H52 5 1 5 0 107.258 108.836 -1.578 0.028 0.516
C5 C6 #9 C7 1 1 1 0 111.891 109.608 2.283 0.096 0.851
C5 C6 #9 H61 1 1 5 0 109.425 110.549 -1.124 0.018 0.636
C5 C6 #9 H62 1 1 5 0 109.839 110.549 -0.710 0.007 0.636
C7 C6 #9 H61 1 1 5 0 109.474 110.549 -1.075 0.016 0.636
C7 C6 #9 H62 1 1 5 0 109.460 110.549 -1.089 0.017 0.636
H61 C6 #9 H62 5 1 5 0 106.609 108.836 -2.227 0.057 0.516
C6 C7 #10 C8 1 1 1 0 112.056 109.608 2.448 0.110 0.851
C6 C7 #10 H71 1 1 5 0 109.551 110.549 -0.998 0.014 0.636
C6 C7 #10 H72 1 1 5 0 109.320 110.549 -1.229 0.021 0.636
C8 C7 #10 H71 1 1 5 0 109.513 110.549 -1.036 0.015 0.636
C8 C7 #10 H72 1 1 5 0 109.602 110.549 -0.947 0.013 0.636
H71 C7 #10 H72 5 1 5 0 106.650 108.836 -2.186 0.055 0.516
C7 C8 #11 C9 1 1 1 0 111.955 109.608 2.347 0.101 0.851
C7 C8 #11 H81 1 1 5 0 108.372 110.549 -2.177 0.067 0.636
C7 C8 #11 H82 1 1 5 0 109.265 110.549 -1.284 0.023 0.636
C9 C8 #11 H81 1 1 5 0 109.822 110.549 -0.727 0.007 0.636
C9 C8 #11 H82 1 1 5 0 110.220 110.549 -0.329 0.002 0.636
H81 C8 #11 H82 5 1 5 0 107.066 108.836 -1.770 0.036 0.516
O2 C9 #12 C4 6 1 1 0 110.987 108.133 2.854 0.174 0.992
O2 C9 #12 C8 6 1 1 0 108.183 108.133 0.050 0.000 0.992
O2 C9 #12 H91 6 1 5 0 106.915 108.577 -1.662 0.048 0.781
C4 C9 #12 C8 1 1 1 0 110.852 109.608 1.244 0.029 0.851
C4 C9 #12 H91 1 1 5 0 110.755 110.549 0.206 0.001 0.636
C8 C9 #12 H91 1 1 5 0 109.023 110.549 -1.526 0.033 0.636
O1 C10 #13 H101 6 1 5 0 111.746 108.577 3.169 0.168 0.781
O1 C10 #13 H102 6 1 5 0 107.681 108.577 -0.896 0.014 0.781
O1 C10 #13 H103 6 1 5 0 111.636 108.577 3.059 0.157 0.781
H101 C10 #13 H102 5 1 5 0 107.607 108.836 -1.229 0.017 0.516
H101 C10 #13 H103 5 1 5 0 110.449 108.836 1.613 0.029 0.516
H102 C10 #13 H103 5 1 5 0 107.504 108.836 -1.332 0.020 0.516
TOTAL ANGLE STRAIN ENERGY = 9.5321
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 SI1 #1 C2 1 19 1 0 111.149 -2.190 0.045 -0.074 0.300
C2 SI1 #1 C1 1 19 1 0 111.149 -2.190 0.048 -0.079 0.300
C1 SI1 #1 C3 1 19 1 0 110.349 -2.990 0.045 -0.101 0.300
C3 SI1 #1 C1 1 19 1 0 110.349 -2.990 0.045 -0.101 0.300
C1 SI1 #1 C4 1 19 1 0 108.684 -4.655 0.045 -0.157 0.300
C4 SI1 #1 C1 1 19 1 0 108.684 -4.655 0.267 -0.936 0.300
C2 SI1 #1 C3 1 19 1 0 110.253 -3.086 0.048 -0.112 0.300
C3 SI1 #1 C2 1 19 1 0 110.253 -3.086 0.045 -0.105 0.300
C2 SI1 #1 C4 1 19 1 0 106.765 -6.574 0.048 -0.238 0.300
C4 SI1 #1 C2 1 19 1 0 106.765 -6.574 0.267 -1.322 0.300
C3 SI1 #1 C4 1 19 1 0 109.551 -3.788 0.045 -0.128 0.300
C4 SI1 #1 C3 1 19 1 0 109.551 -3.788 0.267 -0.762 0.300
C4 O1 #2 C10 1 6 1 0 117.724 10.798 0.037 0.310 0.309
C10 O1 #2 C4 1 6 1 0 117.724 10.798 0.000 0.003 0.309
C9 O2 #3 H1 1 6 21 0 107.646 1.143 0.013 0.009 0.256
H1 O2 #3 C9 21 6 1 0 107.646 1.143 0.001 0.000 0.143
SI1 C1 #4 H11 19 1 5 0 110.260 -2.935 0.045 -0.116 0.350
H11 C1 #4 SI1 5 1 19 0 110.260 -2.935 0.001 0.000 0.050
SI1 C1 #4 H12 19 1 5 0 110.835 -2.360 0.045 -0.093 0.350
H12 C1 #4 SI1 5 1 19 0 110.835 -2.360 0.001 0.000 0.050
SI1 C1 #4 H13 19 1 5 0 111.606 -1.589 0.045 -0.063 0.350
H13 C1 #4 SI1 5 1 19 0 111.606 -1.589 0.000 0.000 0.050
H11 C1 #4 H12 5 1 5 0 107.911 -0.925 0.001 0.000 0.115
H12 C1 #4 H11 5 1 5 0 107.911 -0.925 0.001 0.000 0.115
H11 C1 #4 H13 5 1 5 0 107.876 -0.960 0.001 0.000 0.115
H13 C1 #4 H11 5 1 5 0 107.876 -0.960 0.000 0.000 0.115
H12 C1 #4 H13 5 1 5 0 108.222 -0.614 0.001 0.000 0.115
H13 C1 #4 H12 5 1 5 0 108.222 -0.614 0.000 0.000 0.115
SI1 C2 #5 H21 19 1 5 0 110.930 -2.265 0.048 -0.095 0.350
H21 C2 #5 SI1 5 1 19 0 110.930 -2.265 0.001 0.000 0.050
SI1 C2 #5 H22 19 1 5 0 110.604 -2.591 0.048 -0.109 0.350
H22 C2 #5 SI1 5 1 19 0 110.604 -2.591 0.001 0.000 0.050
SI1 C2 #5 H23 19 1 5 0 110.494 -2.701 0.048 -0.114 0.350
H23 C2 #5 SI1 5 1 19 0 110.494 -2.701 0.001 0.000 0.050
H21 C2 #5 H22 5 1 5 0 108.291 -0.545 0.001 0.000 0.115
H22 C2 #5 H21 5 1 5 0 108.291 -0.545 0.001 0.000 0.115
H21 C2 #5 H23 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H23 C2 #5 H21 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H22 C2 #5 H23 5 1 5 0 108.249 -0.587 0.001 0.000 0.115
H23 C2 #5 H22 5 1 5 0 108.249 -0.587 0.001 0.000 0.115
SI1 C3 #6 H31 19 1 5 0 110.304 -2.891 0.045 -0.114 0.350
H31 C3 #6 SI1 5 1 19 0 110.304 -2.891 0.001 0.000 0.050
SI1 C3 #6 H32 19 1 5 0 111.158 -2.037 0.045 -0.081 0.350
H32 C3 #6 SI1 5 1 19 0 111.158 -2.037 0.000 0.000 0.050
SI1 C3 #6 H33 19 1 5 0 111.006 -2.189 0.045 -0.087 0.350
H33 C3 #6 SI1 5 1 19 0 111.006 -2.189 0.001 0.000 0.050
H31 C3 #6 H32 5 1 5 0 107.987 -0.849 0.001 0.000 0.115
H32 C3 #6 H31 5 1 5 0 107.987 -0.849 0.000 0.000 0.115
H31 C3 #6 H33 5 1 5 0 107.866 -0.970 0.001 0.000 0.115
H33 C3 #6 H31 5 1 5 0 107.866 -0.970 0.001 0.000 0.115
H32 C3 #6 H33 5 1 5 0 108.401 -0.435 0.000 0.000 0.115
H33 C3 #6 H32 5 1 5 0 108.401 -0.435 0.001 0.000 0.115
SI1 C4 #7 O1 19 1 6 0 111.819 -5.395 0.267 -1.808 0.500
O1 C4 #7 SI1 6 1 19 0 111.819 -5.395 0.037 -0.151 0.300
SI1 C4 #7 C5 19 1 1 0 106.988 -8.448 0.267 -2.831 0.500
C5 C4 #7 SI1 1 1 19 0 106.988 -8.448 0.052 -0.331 0.300
SI1 C4 #7 C9 19 1 1 0 110.788 -4.648 0.267 -1.558 0.500
C9 C4 #7 SI1 1 1 19 0 110.788 -4.648 0.056 -0.195 0.300
O1 C4 #7 C5 6 1 1 0 104.666 -3.467 0.037 -0.134 0.417
C5 C4 #7 O1 1 1 6 0 104.666 -3.467 0.052 -0.078 0.173
O1 C4 #7 C9 6 1 1 0 113.176 5.043 0.037 0.196 0.417
C9 C4 #7 O1 1 1 6 0 113.176 5.043 0.056 0.122 0.173
C5 C4 #7 C9 1 1 1 0 109.002 -0.606 0.052 -0.016 0.206
C9 C4 #7 C5 1 1 1 0 109.002 -0.606 0.056 -0.017 0.206
C4 C5 #8 C6 1 1 1 0 111.675 2.067 0.052 0.056 0.206
C6 C5 #8 C4 1 1 1 0 111.675 2.067 0.024 0.026 0.206
C4 C5 #8 H51 1 1 5 0 111.109 0.560 0.052 0.017 0.227
H51 C5 #8 C4 5 1 1 0 111.109 0.560 0.004 0.000 0.070
C4 C5 #8 H52 1 1 5 0 110.189 -0.360 0.052 -0.011 0.227
H52 C5 #8 C4 5 1 1 0 110.189 -0.360 0.005 0.000 0.070
C6 C5 #8 H51 1 1 5 0 108.349 -2.200 0.024 -0.030 0.227
H51 C5 #8 C6 5 1 1 0 108.349 -2.200 0.004 -0.001 0.070
C6 C5 #8 H52 1 1 5 0 108.105 -2.444 0.024 -0.033 0.227
H52 C5 #8 C6 5 1 1 0 108.105 -2.444 0.005 -0.002 0.070
H51 C5 #8 H52 5 1 5 0 107.258 -1.578 0.004 -0.002 0.115
H52 C5 #8 H51 5 1 5 0 107.258 -1.578 0.005 -0.002 0.115
C5 C6 #9 C7 1 1 1 0 111.891 2.283 0.024 0.028 0.206
C7 C6 #9 C5 1 1 1 0 111.891 2.283 0.018 0.021 0.206
C5 C6 #9 H61 1 1 5 0 109.425 -1.124 0.024 -0.015 0.227
H61 C6 #9 C5 5 1 1 0 109.425 -1.124 0.003 -0.001 0.070
C5 C6 #9 H62 1 1 5 0 109.839 -0.710 0.024 -0.010 0.227
H62 C6 #9 C5 5 1 1 0 109.839 -0.710 0.004 0.000 0.070
C7 C6 #9 H61 1 1 5 0 109.474 -1.075 0.018 -0.011 0.227
H61 C6 #9 C7 5 1 1 0 109.474 -1.075 0.003 -0.001 0.070
C7 C6 #9 H62 1 1 5 0 109.460 -1.089 0.018 -0.011 0.227
H62 C6 #9 C7 5 1 1 0 109.460 -1.089 0.004 -0.001 0.070
H61 C6 #9 H62 5 1 5 0 106.609 -2.227 0.003 -0.002 0.115
H62 C6 #9 H61 5 1 5 0 106.609 -2.227 0.004 -0.002 0.115
C6 C7 #10 C8 1 1 1 0 112.056 2.448 0.018 0.023 0.206
C8 C7 #10 C6 1 1 1 0 112.056 2.448 0.021 0.027 0.206
C6 C7 #10 H71 1 1 5 0 109.551 -0.998 0.018 -0.010 0.227
H71 C7 #10 C6 5 1 1 0 109.551 -0.998 0.003 -0.001 0.070
C6 C7 #10 H72 1 1 5 0 109.320 -1.229 0.018 -0.012 0.227
H72 C7 #10 C6 5 1 1 0 109.320 -1.229 0.004 -0.001 0.070
C8 C7 #10 H71 1 1 5 0 109.513 -1.036 0.021 -0.013 0.227
H71 C7 #10 C8 5 1 1 0 109.513 -1.036 0.003 -0.001 0.070
C8 C7 #10 H72 1 1 5 0 109.602 -0.947 0.021 -0.012 0.227
H72 C7 #10 C8 5 1 1 0 109.602 -0.947 0.004 -0.001 0.070
H71 C7 #10 H72 5 1 5 0 106.650 -2.186 0.003 -0.002 0.115
H72 C7 #10 H71 5 1 5 0 106.650 -2.186 0.004 -0.002 0.115
C7 C8 #11 C9 1 1 1 0 111.955 2.347 0.021 0.026 0.206
C9 C8 #11 C7 1 1 1 0 111.955 2.347 0.029 0.035 0.206
C7 C8 #11 H81 1 1 5 0 108.372 -2.177 0.021 -0.027 0.227
H81 C8 #11 C7 5 1 1 0 108.372 -2.177 0.004 -0.001 0.070
C7 C8 #11 H82 1 1 5 0 109.265 -1.284 0.021 -0.016 0.227
H82 C8 #11 C7 5 1 1 0 109.265 -1.284 0.003 -0.001 0.070
C9 C8 #11 H81 1 1 5 0 109.822 -0.727 0.029 -0.012 0.227
H81 C8 #11 C9 5 1 1 0 109.822 -0.727 0.004 0.000 0.070
C9 C8 #11 H82 1 1 5 0 110.220 -0.329 0.029 -0.005 0.227
H82 C8 #11 C9 5 1 1 0 110.220 -0.329 0.003 0.000 0.070
H81 C8 #11 H82 5 1 5 0 107.066 -1.770 0.004 -0.002 0.115
H82 C8 #11 H81 5 1 5 0 107.066 -1.770 0.003 -0.001 0.115
O2 C9 #12 C4 6 1 1 0 110.987 2.854 0.013 0.038 0.417
C4 C9 #12 O2 1 1 6 0 110.987 2.854 0.056 0.069 0.173
O2 C9 #12 C8 6 1 1 0 108.183 0.050 0.013 0.001 0.417
C8 C9 #12 O2 1 1 6 0 108.183 0.050 0.029 0.001 0.173
O2 C9 #12 H91 6 1 5 0 106.915 -1.662 0.013 -0.023 0.436
H91 C9 #12 O2 5 1 6 0 106.915 -1.662 0.002 0.000 0.013
C4 C9 #12 C8 1 1 1 0 110.852 1.244 0.056 0.036 0.206
C8 C9 #12 C4 1 1 1 0 110.852 1.244 0.029 0.018 0.206
C4 C9 #12 H91 1 1 5 0 110.755 0.206 0.056 0.007 0.227
H91 C9 #12 C4 5 1 1 0 110.755 0.206 0.002 0.000 0.070
C8 C9 #12 H91 1 1 5 0 109.023 -1.526 0.029 -0.025 0.227
H91 C9 #12 C8 5 1 1 0 109.023 -1.526 0.002 -0.001 0.070
O1 C10 #13 H101 6 1 5 0 111.746 3.169 0.000 0.001 0.436
H101 C10 #13 O1 5 1 6 0 111.746 3.169 -0.003 0.000 0.013
O1 C10 #13 H102 6 1 5 0 107.681 -0.896 0.000 0.000 0.436
H102 C10 #13 O1 5 1 6 0 107.681 -0.896 0.001 0.000 0.013
O1 C10 #13 H103 6 1 5 0 111.636 3.059 0.000 0.001 0.436
H103 C10 #13 O1 5 1 6 0 111.636 3.059 -0.001 0.000 0.013
H101 C10 #13 H102 5 1 5 0 107.607 -1.229 -0.003 0.001 0.115
H102 C10 #13 H101 5 1 5 0 107.607 -1.229 0.001 0.000 0.115
H101 C10 #13 H103 5 1 5 0 110.449 1.613 -0.003 -0.001 0.115
H103 C10 #13 H101 5 1 5 0 110.449 1.613 -0.001 0.000 0.115
H102 C10 #13 H103 5 1 5 0 107.504 -1.332 0.001 0.000 0.115
H103 C10 #13 H102 5 1 5 0 107.504 -1.332 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -11.3463
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 C4 #7 O1 #2 C10 19 1 6 1 0 -72.239 0.020 0.000 0.000 0.200
SI1 C4 #7 C5 #8 C6 19 1 1 1 0 176.331 0.003 0.000 0.000 0.300
SI1 C4 #7 C5 #8 H51 19 1 1 5 0 55.230 0.005 0.000 0.000 0.300
SI1 C4 #7 C5 #8 H52 19 1 1 5 0 -63.508 0.003 0.000 0.000 0.300
SI1 C4 #7 C9 #12 O2 19 1 1 6 0 -53.839 0.008 0.000 0.000 0.300
SI1 C4 #7 C9 #12 C8 19 1 1 1 0 -174.088 0.007 0.000 0.000 0.300
SI1 C4 #7 C9 #12 H91 19 1 1 5 0 64.757 0.005 0.000 0.000 0.300
O1 C4 #7 SI1 #1 C1 6 1 19 1 0 87.465 0.065 0.000 0.000 0.150
O1 C4 #7 SI1 #1 C2 6 1 19 1 0 -32.513 0.065 0.000 0.000 0.150
O1 C4 #7 SI1 #1 C3 6 1 19 1 0 -151.896 0.068 0.000 0.000 0.150
O1 C4 #7 C5 #8 C6 6 1 1 1 0 -64.875 0.958 -0.688 1.757 0.477
O1 C4 #7 C5 #8 H51 6 1 1 5 0 174.024 0.017 -0.654 1.072 0.279
O1 C4 #7 C5 #8 H52 6 1 1 5 0 55.287 0.215 -0.654 1.072 0.279
O1 C4 #7 C9 #12 O2 6 1 1 6 0 179.652 0.000 0.408 1.397 0.961
O1 C4 #7 C9 #12 C8 6 1 1 1 0 59.402 0.783 -0.688 1.757 0.477
O1 C4 #7 C9 #12 H91 6 1 1 5 0 -61.753 0.351 -0.654 1.072 0.279
O2 C9 #12 C4 #7 C5 6 1 1 1 0 63.630 0.918 -0.688 1.757 0.477
O2 C9 #12 C8 #11 C7 6 1 1 1 0 -65.762 0.986 -0.688 1.757 0.477
O2 C9 #12 C8 #11 H81 6 1 1 5 0 54.672 0.203 -0.654 1.072 0.279
O2 C9 #12 C8 #11 H82 6 1 1 5 0 172.396 0.027 -0.654 1.072 0.279
C1 SI1 #1 C2 #5 H21 1 19 1 5 0 -56.863 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #5 H22 1 19 1 5 0 -177.046 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #5 H23 1 19 1 5 0 63.108 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #6 H31 1 19 1 5 0 -57.927 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #6 H32 1 19 1 5 0 61.826 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #6 H33 1 19 1 5 0 -177.430 0.001 0.000 0.000 0.150
C1 SI1 #1 C4 #7 C5 1 19 1 1 0 -158.489 0.043 0.000 0.000 0.150
C1 SI1 #1 C4 #7 C9 1 19 1 1 0 -39.794 0.038 0.000 0.000 0.150
C2 SI1 #1 C1 #4 H11 1 19 1 5 0 -62.376 0.001 0.000 0.000 0.150
C2 SI1 #1 C1 #4 H12 1 19 1 5 0 178.203 0.000 0.000 0.000 0.150
C2 SI1 #1 C1 #4 H13 1 19 1 5 0 57.500 0.001 0.000 0.000 0.150
C2 SI1 #1 C3 #6 H31 1 19 1 5 0 65.237 0.003 0.000 0.000 0.150
C2 SI1 #1 C3 #6 H32 1 19 1 5 0 -175.011 0.003 0.000 0.000 0.150
C2 SI1 #1 C3 #6 H33 1 19 1 5 0 -54.267 0.003 0.000 0.000 0.150
C2 SI1 #1 C4 #7 C5 1 19 1 1 0 81.534 0.043 0.000 0.000 0.150
C2 SI1 #1 C4 #7 C9 1 19 1 1 0 -159.771 0.038 0.000 0.000 0.150
C3 SI1 #1 C1 #4 H11 1 19 1 5 0 60.264 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #4 H12 1 19 1 5 0 -59.157 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #4 H13 1 19 1 5 0 -179.860 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #5 H21 1 19 1 5 0 -179.558 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #5 H22 1 19 1 5 0 60.259 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #5 H23 1 19 1 5 0 -59.587 0.000 0.000 0.000 0.150
C3 SI1 #1 C4 #7 C5 1 19 1 1 0 -37.849 0.045 0.000 0.000 0.150
C3 SI1 #1 C4 #7 C9 1 19 1 1 0 80.845 0.040 0.000 0.000 0.150
C4 SI1 #1 C1 #4 H11 1 19 1 5 0 -179.590 0.000 0.000 0.000 0.150
C4 SI1 #1 C1 #4 H12 1 19 1 5 0 60.989 0.000 0.000 0.000 0.150
C4 SI1 #1 C1 #4 H13 1 19 1 5 0 -59.714 0.000 0.000 0.000 0.150
C4 SI1 #1 C2 #5 H21 1 19 1 5 0 61.515 0.000 0.000 0.000 0.150
C4 SI1 #1 C2 #5 H22 1 19 1 5 0 -58.669 0.000 0.000 0.000 0.150
C4 SI1 #1 C2 #5 H23 1 19 1 5 0 -178.514 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #6 H31 1 19 1 5 0 -177.549 0.001 0.000 0.000 0.150
C4 SI1 #1 C3 #6 H32 1 19 1 5 0 -57.797 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #6 H33 1 19 1 5 0 62.947 0.001 0.000 0.000 0.150
C4 O1 #2 C10 #13 H101 1 6 1 5 0 60.638 0.668 0.571 0.319 0.570
C4 O1 #2 C10 #13 H102 1 6 1 5 0 178.606 0.001 0.571 0.319 0.570
C4 O1 #2 C10 #13 H103 1 6 1 5 0 -63.616 0.673 0.571 0.319 0.570
C4 C5 #8 C6 #9 C7 1 1 1 1 0 -55.375 0.547 0.103 0.681 0.332
C4 C5 #8 C6 #9 H61 1 1 1 5 0 -176.887 0.000 0.639 -0.630 0.264
C4 C5 #8 C6 #9 H62 1 1 1 5 0 66.405 -0.074 0.639 -0.630 0.264
C4 C9 #12 O2 #3 H1 1 1 6 21 0 -177.013 0.002 0.000 0.270 0.237
C4 C9 #12 C8 #11 C7 1 1 1 1 0 56.144 0.553 0.103 0.681 0.332
C4 C9 #12 C8 #11 H81 1 1 1 5 0 176.578 0.000 0.639 -0.630 0.264
C4 C9 #12 C8 #11 H82 1 1 1 5 0 -65.699 -0.066 0.639 -0.630 0.264
C5 C4 #7 O1 #2 C10 1 1 6 1 0 172.287 0.041 -0.681 0.755 0.755
C5 C4 #7 C9 #12 C8 1 1 1 1 0 -56.620 0.557 0.103 0.681 0.332
C5 C4 #7 C9 #12 H91 1 1 1 5 0 -177.775 0.000 0.639 -0.630 0.264
C5 C6 #9 C7 #10 C8 1 1 1 1 0 53.409 0.531 0.103 0.681 0.332
C5 C6 #9 C7 #10 H71 1 1 1 5 0 175.167 0.001 0.639 -0.630 0.264
C5 C6 #9 C7 #10 H72 1 1 1 5 0 -68.300 -0.094 0.639 -0.630 0.264
C6 C5 #8 C4 #7 C9 1 1 1 1 0 56.483 0.556 0.103 0.681 0.332
C6 C7 #10 C8 #11 C9 1 1 1 1 0 -54.062 0.536 0.103 0.681 0.332
C6 C7 #10 C8 #11 H81 1 1 1 5 0 -175.336 0.001 0.639 -0.630 0.264
C6 C7 #10 C8 #11 H82 1 1 1 5 0 68.326 -0.094 0.639 -0.630 0.264
C7 C6 #9 C5 #8 H51 1 1 1 5 0 67.317 -0.084 0.639 -0.630 0.264
C7 C6 #9 C5 #8 H52 1 1 1 5 0 -176.752 0.000 0.639 -0.630 0.264
C7 C8 #11 C9 #12 H91 1 1 1 5 0 178.314 0.000 0.639 -0.630 0.264
C8 C7 #10 C6 #9 H61 1 1 1 5 0 174.893 0.001 0.639 -0.630 0.264
C8 C7 #10 C6 #9 H62 1 1 1 5 0 -68.588 -0.097 0.639 -0.630 0.264
C8 C9 #12 O2 #3 H1 1 1 6 21 0 -55.190 0.186 0.000 0.270 0.237
C9 C4 #7 O1 #2 C10 1 1 6 1 0 53.722 -0.031 -0.681 0.755 0.755
C9 C4 #7 C5 #8 H51 1 1 1 5 0 -64.618 -0.054 0.639 -0.630 0.264
C9 C4 #7 C5 #8 H52 1 1 1 5 0 176.644 0.000 0.639 -0.630 0.264
C9 C8 #11 C7 #10 H71 1 1 1 5 0 -175.842 0.001 0.639 -0.630 0.264
C9 C8 #11 C7 #10 H72 1 1 1 5 0 67.486 -0.086 0.639 -0.630 0.264
H1 O2 #3 C9 #12 H91 21 6 1 5 0 62.099 0.223 0.596 -0.276 0.346
H51 C5 #8 C6 #9 H61 5 1 1 5 0 -54.195 -0.679 0.284 -1.386 0.314
H51 C5 #8 C6 #9 H62 5 1 1 5 0 -170.903 -0.015 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H61 5 1 1 5 0 61.736 -0.865 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H62 5 1 1 5 0 -54.972 -0.700 0.284 -1.386 0.314
H61 C6 #9 C7 #10 H71 5 1 1 5 0 -63.349 -0.899 0.284 -1.386 0.314
H61 C6 #9 C7 #10 H72 5 1 1 5 0 53.183 -0.651 0.284 -1.386 0.314
H62 C6 #9 C7 #10 H71 5 1 1 5 0 53.170 -0.651 0.284 -1.386 0.314
H62 C6 #9 C7 #10 H72 5 1 1 5 0 169.703 -0.020 0.284 -1.386 0.314
H71 C7 #10 C8 #11 H81 5 1 1 5 0 62.884 -0.890 0.284 -1.386 0.314
H71 C7 #10 C8 #11 H82 5 1 1 5 0 -53.454 -0.659 0.284 -1.386 0.314
H72 C7 #10 C8 #11 H81 5 1 1 5 0 -53.788 -0.668 0.284 -1.386 0.314
H72 C7 #10 C8 #11 H82 5 1 1 5 0 -170.126 -0.018 0.284 -1.386 0.314
H81 C8 #11 C9 #12 H91 5 1 1 5 0 -61.252 -0.855 0.284 -1.386 0.314
H82 C8 #11 C9 #12 H91 5 1 1 5 0 56.472 -0.740 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 1.0578
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
36.307 14.080 46.392 -32.311 19.980 2.246
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 SI1 #1 3.239 1.781 3.088 -1.307 -16.581 4.400 0.090
O2 #3 O1 #2 3.763 -0.069 0.037 -0.106 24.871 3.558 0.076
C1 #4 O1 #2 3.905 -0.065 0.043 -0.108 2.838 3.771 0.068
C1 #4 O2 #3 3.594 -0.061 0.125 -0.186 4.989 3.771 0.068
C2 #5 O1 #2 3.327 0.013 0.321 -0.307 3.325 3.771 0.068
C3 #6 O2 #3 3.410 -0.023 0.239 -0.262 5.254 3.771 0.068
C5 #8 O2 #3 2.981 0.493 1.117 -0.624 0.000 3.771 0.068
C5 #8 C1 #4 4.500 -0.045 0.012 -0.056 0.000 3.938 0.068
C5 #8 C2 #5 3.774 -0.063 0.116 -0.179 0.000 3.938 0.068
C5 #8 C3 #6 3.361 0.093 0.472 -0.380 0.000 3.938 0.068
C6 #9 SI1 #1 4.387 -0.105 0.144 -0.249 0.000 4.490 0.107
C6 #9 O1 #2 2.920 0.677 1.390 -0.713 0.000 3.771 0.068
C6 #9 O2 #3 3.547 -0.056 0.147 -0.203 0.000 3.771 0.068
C7 #10 SI1 #1 4.898 -0.086 0.035 -0.121 0.000 4.490 0.107
C7 #10 O1 #2 3.537 -0.054 0.152 -0.206 0.000 3.771 0.068
C7 #10 O2 #3 2.967 0.531 1.174 -0.643 0.000 3.771 0.068
C7 #10 C4 #7 2.990 0.895 1.702 -0.807 0.000 3.938 0.068
C8 #11 SI1 #1 4.433 -0.107 0.126 -0.232 0.000 4.490 0.107
C8 #11 O1 #2 3.016 0.405 0.985 -0.579 0.000 3.771 0.068
C8 #11 C5 #8 2.960 1.024 1.884 -0.860 0.000 3.938 0.068
C9 #12 C1 #4 3.447 0.029 0.352 -0.323 -1.605 3.938 0.068
C9 #12 C2 #5 4.528 -0.043 0.011 -0.054 -1.226 3.938 0.068
C9 #12 C3 #6 3.897 -0.068 0.077 -0.145 -1.422 3.938 0.068
C9 #12 C6 #9 2.972 0.973 1.812 -0.839 0.000 3.938 0.068
C10 #13 SI1 #1 3.500 0.967 2.042 -1.075 6.325 4.490 0.107
C10 #13 O2 #3 4.331 -0.044 0.011 -0.055 -14.433 3.771 0.068
C10 #13 C1 #4 3.772 -0.063 0.117 -0.180 -1.958 3.938 0.068
C10 #13 C2 #5 3.800 -0.065 0.106 -0.171 -1.944 3.938 0.068
C10 #13 C5 #8 3.729 -0.059 0.135 -0.193 0.000 3.938 0.068
C10 #13 C6 #9 4.179 -0.060 0.031 -0.092 0.000 3.938 0.068
C10 #13 C7 #10 4.473 -0.046 0.013 -0.059 0.000 3.938 0.068
C10 #13 C8 #11 3.525 -0.010 0.269 -0.279 0.000 3.938 0.068
C10 #13 C9 #12 2.993 0.881 1.682 -0.801 6.416 3.938 0.068
H1 #14 SI1 #1 4.128 -0.038 0.013 -0.052 10.237 3.725 0.051
H1 #14 C4 #7 3.304 -0.033 0.030 -0.062 5.925 3.276 0.033
H1 #14 C7 #10 3.211 -0.033 0.043 -0.075 0.000 3.276 0.033
H1 #14 C8 #11 2.512 0.381 0.751 -0.370 0.000 3.276 0.033
H11 #15 C2 #5 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H11 #15 C3 #6 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028
H12 #16 O2 #3 3.005 -0.012 0.125 -0.137 0.000 3.325 0.035
H12 #16 C3 #6 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028
H12 #16 C4 #7 3.412 -0.024 0.055 -0.080 0.000 3.599 0.028
H12 #16 C9 #12 3.138 0.015 0.152 -0.137 0.000 3.599 0.028
H13 #17 C2 #5 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H13 #17 C4 #7 3.411 -0.024 0.055 -0.080 0.000 3.599 0.028
H13 #17 C9 #12 3.621 -0.028 0.026 -0.054 0.000 3.599 0.028
H13 #17 C10 #13 3.182 0.004 0.129 -0.125 0.000 3.599 0.028
H21 #18 O1 #2 3.064 -0.022 0.098 -0.120 0.000 3.325 0.035
H21 #18 C1 #4 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028
H21 #18 C4 #7 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H21 #18 C10 #13 3.211 -0.002 0.116 -0.118 0.000 3.599 0.028
H21 #18 H13 #17 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H22 #19 O1 #2 3.419 -0.034 0.025 -0.059 0.000 3.325 0.035
H22 #19 C3 #6 3.292 -0.015 0.086 -0.100 0.000 3.599 0.028
H22 #19 C4 #7 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028
H22 #19 C5 #8 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H23 #20 C1 #4 3.334 -0.019 0.073 -0.092 0.000 3.599 0.028
H23 #20 C3 #6 3.284 -0.014 0.088 -0.102 0.000 3.599 0.028
H31 #21 C1 #4 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H31 #21 C2 #5 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H31 #21 H11 #15 3.099 -0.020 0.012 -0.033 0.000 2.970 0.022
H32 #22 O2 #3 2.766 0.097 0.330 -0.233 0.000 3.325 0.035
H32 #22 C1 #4 3.313 -0.017 0.079 -0.096 0.000 3.599 0.028
H32 #22 C4 #7 3.410 -0.024 0.056 -0.080 0.000 3.599 0.028
H32 #22 C5 #8 3.508 -0.028 0.039 -0.066 0.000 3.599 0.028
H32 #22 C9 #12 3.620 -0.028 0.026 -0.054 0.000 3.599 0.028
H32 #22 H12 #16 3.148 -0.019 0.010 -0.029 0.000 2.970 0.022
H33 #23 C2 #5 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H33 #23 C4 #7 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028
H33 #23 C5 #8 3.082 0.034 0.188 -0.154 0.000 3.599 0.028
H33 #23 H22 #19 3.087 -0.020 0.013 -0.034 0.000 2.970 0.022
H51 #24 SI1 #1 3.053 0.983 1.584 -0.601 0.000 4.290 0.033
H51 #24 O1 #2 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035
H51 #24 O2 #3 2.703 0.156 0.427 -0.271 0.000 3.325 0.035
H51 #24 C3 #6 2.823 0.230 0.502 -0.271 0.000 3.599 0.028
H51 #24 C7 #10 2.817 0.238 0.514 -0.275 0.000 3.599 0.028
H51 #24 C8 #11 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H51 #24 C9 #12 2.830 0.222 0.489 -0.267 0.000 3.599 0.028
H51 #24 H32 #22 2.775 -0.016 0.051 -0.067 0.000 2.970 0.022
H51 #24 H33 #23 2.458 0.067 0.214 -0.148 0.000 2.970 0.022
H52 #25 SI1 #1 3.122 0.757 1.277 -0.521 0.000 4.290 0.033
H52 #25 O1 #2 2.591 0.320 0.676 -0.356 0.000 3.325 0.035
H52 #25 C2 #5 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028
H52 #25 C3 #6 3.536 -0.028 0.035 -0.063 0.000 3.599 0.028
H52 #25 C7 #10 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H52 #25 C9 #12 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028
H52 #25 H22 #19 2.786 -0.017 0.048 -0.066 0.000 2.970 0.022
H52 #25 H33 #23 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022
H61 #26 C4 #7 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028
H61 #26 C8 #11 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H61 #26 H51 #24 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H61 #26 H52 #25 2.478 0.055 0.195 -0.140 0.000 2.970 0.022
H62 #27 O1 #2 2.630 0.254 0.577 -0.323 0.000 3.325 0.035
H62 #27 C4 #7 2.850 0.198 0.454 -0.255 0.000 3.599 0.028
H62 #27 C8 #11 2.844 0.205 0.464 -0.259 0.000 3.599 0.028
H62 #27 C9 #12 3.416 -0.025 0.054 -0.079 0.000 3.599 0.028
H62 #27 C10 #13 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028
H62 #27 H51 #24 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H62 #27 H52 #25 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H71 #28 C5 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H71 #28 C9 #12 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H71 #28 H61 #26 2.505 0.042 0.172 -0.131 0.000 2.970 0.022
H71 #28 H62 #27 2.440 0.078 0.232 -0.155 0.000 2.970 0.022
H72 #29 O2 #3 2.704 0.156 0.426 -0.270 0.000 3.325 0.035
H72 #29 C4 #7 3.439 -0.026 0.050 -0.076 0.000 3.599 0.028
H72 #29 C5 #8 2.838 0.212 0.474 -0.262 0.000 3.599 0.028
H72 #29 C9 #12 2.843 0.206 0.466 -0.259 0.000 3.599 0.028
H72 #29 H1 #14 2.852 -0.021 0.016 -0.037 0.000 2.792 0.021
H72 #29 H51 #24 2.681 -0.007 0.077 -0.084 0.000 2.970 0.022
H72 #29 H61 #26 2.437 0.080 0.236 -0.156 0.000 2.970 0.022
H72 #29 H62 #27 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H81 #30 O2 #3 2.615 0.279 0.614 -0.336 0.000 3.325 0.035
H81 #30 C4 #7 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028
H81 #30 C6 #9 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H81 #30 H1 #14 2.290 0.079 0.232 -0.153 0.000 2.792 0.021
H81 #30 H71 #28 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H81 #30 H72 #29 2.431 0.084 0.242 -0.158 0.000 2.970 0.022
H82 #31 O1 #2 2.739 0.120 0.369 -0.249 0.000 3.325 0.035
H82 #31 O2 #3 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H82 #31 C4 #7 2.840 0.209 0.470 -0.261 0.000 3.599 0.028
H82 #31 C5 #8 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028
H82 #31 C6 #9 2.839 0.211 0.472 -0.262 0.000 3.599 0.028
H82 #31 C10 #13 3.009 0.068 0.248 -0.180 0.000 3.599 0.028
H82 #31 H62 #27 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022
H82 #31 H71 #28 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H82 #31 H72 #29 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H91 #32 SI1 #1 3.232 0.489 0.907 -0.417 0.000 4.290 0.033
H91 #32 O1 #2 2.813 0.063 0.272 -0.209 0.000 3.325 0.035
H91 #32 C1 #4 3.052 0.047 0.211 -0.164 0.000 3.599 0.028
H91 #32 C5 #8 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028
H91 #32 C7 #10 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H91 #32 C10 #13 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H91 #32 H1 #14 2.286 0.081 0.236 -0.155 0.000 2.792 0.021
H91 #32 H12 #16 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022
H91 #32 H13 #17 2.998 -0.021 0.019 -0.041 0.000 2.970 0.022
H91 #32 H81 #30 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H91 #32 H82 #31 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H101 #33 SI1 #1 3.081 0.887 1.454 -0.567 0.000 4.290 0.033
H101 #33 C1 #4 3.027 0.059 0.232 -0.173 0.000 3.599 0.028
H101 #33 C2 #5 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H101 #33 C4 #7 2.766 0.312 0.621 -0.309 0.000 3.599 0.028
H101 #33 C9 #12 3.361 -0.021 0.066 -0.088 0.000 3.599 0.028
H101 #33 H13 #17 2.290 0.230 0.462 -0.233 0.000 2.970 0.022
H101 #33 H21 #18 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H101 #33 H91 #32 2.929 -0.021 0.026 -0.047 0.000 2.970 0.022
H102 #34 SI1 #1 4.397 -0.032 0.024 -0.057 0.000 4.290 0.033
H102 #34 C4 #7 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028
H103 #35 SI1 #1 4.042 -0.028 0.071 -0.098 0.000 4.290 0.033
H103 #35 C4 #7 2.787 0.280 0.575 -0.295 0.000 3.599 0.028
H103 #35 C8 #11 3.020 0.063 0.238 -0.176 0.000 3.599 0.028
H103 #35 C9 #12 2.711 0.414 0.766 -0.352 0.000 3.599 0.028
H103 #35 H82 #31 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H103 #35 H91 #32 2.232 0.326 0.600 -0.274 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
FURO(2,3-C)PYRIDINIUM 3-HYDROXYPYRIDINE-4-NITROLATE 981051408
New Structure Name/Conformational Index: CUDPAS
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYD C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB O7 #7 OC=C C8 #8 C=N
N9 #9 N=C O10 #10 OM2 N11 #11 NO2 O12 #12 O2N
O13 #13 O2N H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HOCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 38 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 O7 #7 6 C8 #8 3
N9 #9 9 O10 #10 35 N11 #11 45 O12 #12 32
O13 #13 32 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 29
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000
N9 #9 0.000 O10 #10 -1.000 N11 #11 0.000 O12 #12 0.000
O13 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.620 C2 #2 0.160 C3 #3 -0.150 C4 #4 0.086
C5 #5 0.083 C6 #6 0.160 O7 #7 -0.532 C8 #8 0.529
N9 #9 -0.800 O10 #10 -0.650 N11 #11 0.875 O12 #12 -0.520
O13 #13 -0.520 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150
H4 #17 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 122.63661
Bond Stretching 1.40905
Angle Bending 11.65449
Out-of-Plane Bending 0.38152
Stretch-Bend 1.11066
Bond Torsion
Rotatable Bonds 13.79975
Ring Bonds 0.15467
Total Torsion 13.95442
Nonbonded
vdW Repulsion 44.89803
vdW Attraction -21.82419
Net vdW 23.07384
Electrostatic 71.05263
RMS gradient = 3.14E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 38 37 0 1.351 1.333 0.018 0.126 5.737
N1 #1 C6 #6 38 37 0 1.355 1.333 0.022 0.195 5.737
C2 #2 C3 #3 37 37 0 1.382 1.374 0.008 0.028 5.573
C2 #2 H1 #14 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #3 C4 #4 37 37 0 1.398 1.374 0.024 0.221 5.573
C3 #3 H2 #15 37 5 0 1.086 1.084 0.002 0.002 5.306
C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.154 5.573
C4 #4 C8 #8 37 3 1 1.468 1.457 0.011 0.041 4.488
C5 #5 C6 #6 37 37 0 1.388 1.374 0.014 0.079 5.573
C5 #5 O7 #7 37 6 0 1.366 1.376 -0.010 0.045 5.614
C6 #6 H3 #16 37 5 0 1.086 1.084 0.002 0.002 5.306
O7 #7 H4 #17 6 29 0 0.979 0.973 0.006 0.021 7.839
C8 #8 N9 #9 3 9 0 1.301 1.290 0.011 0.079 10.077
C8 #8 N11 #11 3 45 0 1.467 1.440 0.027 0.223 4.531
N9 #9 O10 #10 9 35 0 1.370 1.366 0.004 0.005 5.095
N11 #11 O12 #12 45 32 0 1.243 1.233 0.010 0.067 9.420
N11 #11 O13 #13 45 32 0 1.246 1.233 0.013 0.120 9.420
TOTAL BOND STRAIN ENERGY = 1.4090
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 116.284 115.406 0.878 0.018 1.085
N1 C2 #2 C3 38 37 37 0 123.764 126.139 -2.375 0.075 0.596
N1 C2 #2 H1 38 37 5 0 115.522 115.588 -0.066 0.000 0.693
C3 C2 #2 H1 37 37 5 0 120.713 120.571 0.142 0.000 0.563
C2 C3 #3 C4 37 37 37 0 118.505 119.977 -1.472 0.032 0.669
C2 C3 #3 H2 37 37 5 0 120.879 120.571 0.308 0.001 0.563
C4 C3 #3 H2 37 37 5 0 120.610 120.571 0.039 0.000 0.563
C3 C4 #4 C5 37 37 37 0 119.402 119.977 -0.575 0.005 0.669
C3 C4 #4 C8 37 37 3 1 117.746 114.475 3.271 0.183 0.798
C5 C4 #4 C8 37 37 3 1 122.827 114.475 8.352 1.149 0.798
C4 C5 #5 C6 37 37 37 0 117.437 119.977 -2.540 0.096 0.669
C4 C5 #5 O7 37 37 6 0 125.599 116.495 9.104 1.647 0.968
C6 C5 #5 O7 37 37 6 0 116.956 116.495 0.461 0.004 0.968
N1 C6 #6 C5 38 37 37 0 124.578 126.139 -1.561 0.032 0.596
N1 C6 #6 H3 38 37 5 0 115.044 115.588 -0.544 0.005 0.693
C5 C6 #6 H3 37 37 5 0 120.376 120.571 -0.195 0.000 0.563
C5 O7 #7 H4 37 6 29 0 110.922 105.409 5.513 0.465 0.726
C4 C8 #8 N9 37 3 9 1 133.443 119.569 13.874 3.800 0.997
C4 C8 #8 N11 37 3 45 1 116.642 110.268 6.374 0.953 1.120
N9 C8 #8 N11 9 3 45 0 109.914 102.140 7.774 1.876 1.497
C8 N9 #9 O10 3 9 35 0 115.630 109.907 5.723 1.041 1.511
C8 N11 #11 O12 3 45 32 0 117.425 115.589 1.836 0.098 1.343
C8 N11 #11 O13 3 45 32 0 116.344 115.589 0.755 0.017 1.343
O12 N11 #11 O13 32 45 32 0 125.850 128.036 -2.186 0.156 1.467
TOTAL ANGLE STRAIN ENERGY = 11.6545
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 116.284 0.878 0.018 -0.013 -0.342
C6 N1 #1 C2 37 38 37 0 116.284 0.878 0.022 -0.017 -0.342
N1 C2 #2 C3 38 37 37 0 123.764 -2.375 0.018 0.049 -0.466
C3 C2 #2 N1 37 37 38 0 123.764 -2.375 0.008 0.021 -0.424
N1 C2 #2 H1 38 37 5 0 115.522 -0.066 0.018 -0.001 0.389
H1 C2 #2 N1 5 37 38 0 115.522 -0.066 0.002 0.000 0.267
C3 C2 #2 H1 37 37 5 0 120.713 0.142 0.008 0.001 0.250
H1 C2 #2 C3 5 37 37 0 120.713 0.142 0.002 0.000 0.279
C2 C3 #3 C4 37 37 37 0 118.505 -1.472 0.008 0.013 -0.411
C4 C3 #3 C2 37 37 37 0 118.505 -1.472 0.024 0.037 -0.411
C2 C3 #3 H2 37 37 5 0 120.879 0.308 0.008 0.002 0.250
H2 C3 #3 C2 5 37 37 0 120.879 0.308 0.002 0.001 0.279
C4 C3 #3 H2 37 37 5 0 120.610 0.039 0.024 0.001 0.250
H2 C3 #3 C4 5 37 37 0 120.610 0.039 0.002 0.000 0.279
C3 C4 #4 C5 37 37 37 0 119.402 -0.575 0.024 0.014 -0.411
C5 C4 #4 C3 37 37 37 0 119.402 -0.575 0.020 0.012 -0.411
C3 C4 #4 C8 37 37 3 1 117.746 3.271 0.024 0.043 0.217
C8 C4 #4 C3 3 37 37 1 117.746 3.271 0.011 0.017 0.179
C5 C4 #4 C8 37 37 3 1 122.827 8.352 0.020 0.091 0.217
C8 C4 #4 C5 3 37 37 1 122.827 8.352 0.011 0.043 0.179
C4 C5 #5 C6 37 37 37 0 117.437 -2.540 0.020 0.052 -0.411
C6 C5 #5 C4 37 37 37 0 117.437 -2.540 0.014 0.037 -0.411
C4 C5 #5 O7 37 37 6 0 125.599 9.104 0.020 0.155 0.339
O7 C5 #5 C4 6 37 37 0 125.599 9.104 -0.010 -0.198 0.830
C6 C5 #5 O7 37 37 6 0 116.956 0.461 0.014 0.006 0.339
O7 C5 #5 C6 6 37 37 0 116.956 0.461 -0.010 -0.010 0.830
N1 C6 #6 C5 38 37 37 0 124.578 -1.561 0.022 0.041 -0.466
C5 C6 #6 N1 37 37 38 0 124.578 -1.561 0.014 0.024 -0.424
N1 C6 #6 H3 38 37 5 0 115.044 -0.544 0.022 -0.012 0.389
H3 C6 #6 N1 5 37 38 0 115.044 -0.544 0.002 -0.001 0.267
C5 C6 #6 H3 37 37 5 0 120.376 -0.195 0.014 -0.002 0.250
H3 C6 #6 C5 5 37 37 0 120.376 -0.195 0.002 0.000 0.279
C5 O7 #7 H4 37 6 29 0 110.922 5.513 -0.010 -0.035 0.241
H4 O7 #7 C5 29 6 37 0 110.922 5.513 0.006 0.011 0.130
C4 C8 #8 N9 37 3 9 2 133.443 13.874 0.011 0.120 0.300
N9 C8 #8 C4 9 3 37 2 133.443 13.874 0.011 0.111 0.300
C4 C8 #8 N11 37 3 45 1 116.642 6.374 0.011 0.055 0.300
N11 C8 #8 C4 45 3 37 1 116.642 6.374 0.027 0.129 0.300
N9 C8 #8 N11 9 3 45 0 109.914 7.774 0.011 0.062 0.300
N11 C8 #8 N9 45 3 9 0 109.914 7.774 0.027 0.157 0.300
C8 N9 #9 O10 3 9 35 0 115.630 5.723 0.011 0.046 0.300
O10 N9 #9 C8 35 9 3 0 115.630 5.723 0.004 0.015 0.300
C8 N11 #11 O12 3 45 32 0 117.425 1.836 0.027 0.037 0.300
O12 N11 #11 C8 32 45 3 0 117.425 1.836 0.010 0.014 0.300
C8 N11 #11 O13 3 45 32 0 116.344 0.755 0.027 0.015 0.300
O13 N11 #11 C8 32 45 3 0 116.344 0.755 0.013 0.008 0.300
O12 N11 #11 O13 32 45 32 0 125.850 -2.186 0.010 -0.017 0.300
O13 N11 #11 O12 32 45 32 0 125.850 -2.186 0.013 -0.022 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.1107
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 C3 H1 #14 38 37 37 5 -0.095 0.000 0.046
N1 C2 H1 C3 #3 38 37 5 37 0.087 0.000 0.046
C3 C2 H1 N1 #1 37 37 5 38 -0.092 0.000 0.046
C2 C3 C4 H2 #15 37 37 37 5 0.767 0.000 0.015
C2 C3 H2 C4 #4 37 37 5 37 -0.786 0.000 0.015
C4 C3 H2 C2 #2 37 37 5 37 0.784 0.000 0.015
C3 C4 C5 C8 #8 37 37 37 3 -1.553 0.001 0.027
C3 C4 C8 C5 #5 37 37 3 37 1.528 0.001 0.027
C5 C4 C8 C3 #3 37 37 3 37 -1.610 0.002 0.027
C4 C5 C6 O7 #7 37 37 37 6 0.828 0.001 0.048
C4 C5 O7 C6 #6 37 37 6 37 -0.904 0.001 0.048
C6 C5 O7 C4 #4 37 37 6 37 0.825 0.001 0.048
N1 C6 C5 H3 #16 38 37 37 5 -0.379 0.000 0.046
N1 C6 H3 C5 #5 38 37 5 37 0.345 0.000 0.046
C5 C6 H3 N1 #1 37 37 5 38 -0.362 0.000 0.046
C4 C8 N9 N11 #11 37 3 9 45 0.294 0.000 0.130
C4 C8 N11 N9 #9 37 3 45 9 -0.239 0.000 0.130
N9 C8 N11 C4 #4 9 3 45 37 0.227 0.000 0.130
C8 N11 O12 O13 #13 3 45 32 32 5.974 0.117 0.150
C8 N11 O13 O12 #12 3 45 32 32 -5.917 0.115 0.150
O12 N11 O13 C8 #8 32 45 32 3 6.544 0.141 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3815
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 38 37 37 37 0 -0.820 0.001 0.000 7.000 0.000
N1 C2 #2 C3 #3 H2 38 37 37 5 0 -179.926 0.000 0.000 7.000 0.000
N1 C6 #6 C5 #5 C4 38 37 37 37 0 -0.498 0.001 0.000 7.000 0.000
N1 C6 #6 C5 #5 O7 38 37 37 6 0 178.573 0.004 0.000 7.000 0.000
C2 N1 #1 C6 #6 C5 37 38 37 37 0 -1.041 0.002 0.000 7.000 0.000
C2 N1 #1 C6 #6 H3 37 38 37 5 0 178.541 0.005 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.822 0.001 0.000 7.000 0.000
C2 C3 #3 C4 #4 C8 37 37 37 3 0 177.424 0.014 0.000 7.000 0.000
C3 C2 #2 N1 #1 C6 37 37 38 37 0 1.715 0.006 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.424 0.004 0.000 7.000 0.000
C3 C4 #4 C5 #5 O7 37 37 37 6 0 -177.557 0.013 0.000 7.000 0.000
C3 C4 #4 C8 #8 N9 37 37 3 9 1 53.790 1.628 0.000 2.500 0.000
C3 C4 #4 C8 #8 N11 37 37 3 45 1 -125.881 1.641 0.000 2.500 0.000
C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.290 0.001 0.000 7.000 0.000
C4 C5 #5 C6 #6 H3 37 37 37 5 0 179.942 0.000 0.000 7.000 0.000
C4 C5 #5 O7 #7 H4 37 37 6 29 0 9.751 0.080 0.000 2.801 0.000
C4 C8 #8 N9 #9 O10 37 3 9 35 0 3.157 0.049 0.000 16.000 0.000
C4 C8 #8 N11 #11 O12 37 3 45 32 2 83.021 1.773 0.000 1.800 0.000
C4 C8 #8 N11 #11 O13 37 3 45 32 2 -90.309 1.800 0.000 1.800 0.000
C5 C4 #4 C3 #3 H2 37 37 37 5 0 178.286 0.006 0.000 7.000 0.000
C5 C4 #4 C8 #8 N9 37 37 3 9 1 -128.029 1.551 0.000 2.500 0.000
C5 C4 #4 C8 #8 N11 37 37 3 45 1 52.300 1.565 0.000 2.500 0.000
C6 N1 #1 C2 #2 H1 37 38 37 5 0 -178.389 0.006 0.000 7.000 0.000
C6 C5 #5 C4 #4 C8 37 37 37 3 0 -176.729 0.023 0.000 7.000 0.000
C6 C5 #5 O7 #7 H4 37 37 6 29 0 -169.234 0.098 0.000 2.801 0.000
O7 C5 #5 C4 #4 C8 6 37 37 3 0 4.290 0.039 0.000 7.000 0.000
O7 C5 #5 C6 #6 H3 6 37 37 5 0 -0.987 0.002 0.000 7.000 0.000
C8 C4 #4 C3 #3 H2 3 37 37 5 0 -3.468 0.026 0.000 7.000 0.000
N9 C8 #8 N11 #11 O12 9 3 45 32 0 -96.724 1.775 0.000 1.800 0.000
N9 C8 #8 N11 #11 O13 9 3 45 32 0 89.945 1.800 0.000 1.800 0.000
O10 N9 #9 C8 #8 N11 35 9 3 45 0 -177.156 0.039 0.000 16.000 0.000
H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.184 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 13.9544
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
107.926 23.074 44.898 -21.824 71.053 13.800
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.802 2.261 3.553 -1.291 -4.666 3.995 0.065
C5 #5 C2 #2 2.742 4.745 6.833 -2.089 1.177 4.193 0.068
C6 #6 C3 #3 2.720 5.112 7.309 -2.197 -2.158 4.193 0.068
O7 #7 N1 #1 3.626 -0.073 0.080 -0.153 22.366 3.652 0.073
O7 #7 C2 #2 4.102 -0.059 0.037 -0.096 -6.814 3.936 0.063
O7 #7 C3 #3 3.699 -0.051 0.137 -0.188 5.306 3.936 0.063
C8 #8 N1 #1 4.269 -0.053 0.019 -0.072 -25.210 3.869 0.068
C8 #8 C2 #2 3.719 -0.028 0.223 -0.251 5.590 4.095 0.067
C8 #8 C6 #6 3.753 -0.037 0.200 -0.236 5.541 4.095 0.067
C8 #8 O7 #7 2.989 0.527 1.163 -0.636 -23.078 3.799 0.067
N9 #9 C2 #2 4.524 -0.047 0.014 -0.061 -9.292 4.015 0.066
N9 #9 C3 #3 3.182 0.463 1.063 -0.600 9.247 4.015 0.066
N9 #9 C5 #5 3.654 -0.030 0.216 -0.245 -4.438 4.015 0.066
N9 #9 O7 #7 4.053 -0.057 0.021 -0.077 34.481 3.682 0.073
O10 #10 C2 #2 4.339 -0.070 0.055 -0.125 -7.868 4.251 0.072
O10 #10 C3 #3 3.121 1.462 2.520 -1.058 10.210 4.251 0.072
O10 #10 C4 #4 2.908 3.224 4.882 -1.658 -4.717 4.251 0.072
O10 #10 C5 #5 4.039 -0.063 0.137 -0.200 -4.354 4.251 0.072
N11 #11 C2 #2 4.733 -0.044 0.011 -0.055 9.719 4.115 0.069
N11 #11 C3 #3 3.587 0.039 0.378 -0.339 -8.989 4.115 0.069
N11 #11 C5 #5 3.085 1.083 1.977 -0.894 5.735 4.115 0.069
N11 #11 C6 #6 4.377 -0.061 0.031 -0.092 10.501 4.115 0.069
N11 #11 O7 #7 3.101 0.326 0.866 -0.539 -49.110 3.827 0.069
N11 #11 O10 #10 3.543 0.121 0.546 -0.425 -39.423 4.178 0.073
O12 #12 C3 #3 3.912 -0.064 0.074 -0.138 6.538 3.955 0.064
O12 #12 C4 #4 3.141 0.433 1.007 -0.574 -3.498 3.955 0.064
O12 #12 C5 #5 3.816 -0.061 0.101 -0.163 -3.685 3.955 0.064
O12 #12 O7 #7 4.002 -0.056 0.018 -0.075 22.691 3.590 0.076
O12 #12 N9 #9 3.032 0.293 0.837 -0.544 33.621 3.709 0.073
O12 #12 O10 #10 4.281 -0.059 0.030 -0.089 25.914 4.030 0.066
O13 #13 C3 #3 4.480 -0.044 0.013 -0.057 5.718 3.955 0.064
O13 #13 C4 #4 3.188 0.336 0.858 -0.522 -3.448 3.955 0.064
O13 #13 C5 #5 3.324 0.138 0.537 -0.399 -4.223 3.955 0.064
O13 #13 O7 #7 2.799 0.685 1.449 -0.764 32.272 3.590 0.076
O13 #13 N9 #9 2.968 0.435 1.059 -0.624 34.334 3.709 0.073
O13 #13 O10 #10 4.194 -0.063 0.040 -0.102 26.450 4.030 0.066
H1 #14 C4 #4 3.385 -0.002 0.101 -0.103 0.938 3.793 0.025
H1 #14 C5 #5 3.827 -0.024 0.022 -0.046 1.060 3.793 0.025
H1 #14 C6 #6 3.266 0.025 0.155 -0.130 1.803 3.793 0.025
H2 #15 N1 #1 3.386 -0.032 0.041 -0.072 -6.741 3.450 0.032
H2 #15 C5 #5 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025
H2 #15 C6 #6 3.806 -0.025 0.023 -0.048 2.067 3.793 0.025
H2 #15 C8 #8 2.661 0.578 0.989 -0.412 7.287 3.633 0.027
H2 #15 N9 #9 3.008 0.030 0.193 -0.164 -13.031 3.489 0.031
H2 #15 O10 #10 2.794 0.637 1.050 -0.413 -11.386 3.879 0.025
H2 #15 N11 #11 3.836 -0.026 0.016 -0.041 11.216 3.667 0.028
H2 #15 H1 #14 2.495 0.047 0.181 -0.134 2.202 2.970 0.022
H3 #16 C2 #2 3.262 0.026 0.157 -0.131 1.805 3.793 0.025
H3 #16 C3 #3 3.805 -0.025 0.024 -0.048 -1.938 3.793 0.025
H3 #16 C4 #4 3.374 0.000 0.105 -0.105 0.941 3.793 0.025
H3 #16 O7 #7 2.572 0.358 0.731 -0.373 -7.587 3.325 0.035
H4 #17 C4 #4 2.542 0.514 0.928 -0.414 3.727 3.403 0.031
H4 #17 C6 #6 3.176 -0.024 0.075 -0.098 5.558 3.403 0.031
H4 #17 C8 #8 2.562 0.312 0.650 -0.337 30.249 3.299 0.033
H4 #17 N11 #11 2.541 0.400 0.781 -0.382 50.460 3.321 0.034
H4 #17 O13 #13 2.025 0.084 0.229 -0.144 -37.440 2.494 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,3-DIMETHYL-4-PHENYL-CDELTA-1--TRIAZOLINE-5-THIONE 981051408
New Structure Name/Conformational Index: CUDPOG
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C N1 #2 NC=S N3 #3 N=N N4 #4 N=N
C2 #5 C=SN C5 #6 CR C6 #7 CR C7 #8 CR
C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB
C12 #13 CB C13 #14 CB H9 #15 HC H10 #16 HC
H11 #17 HC H12 #18 HC H13 #19 HC H61 #20 HC
H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC
H73 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 N1 #2 10 N3 #3 9 N4 #4 9
C2 #5 3 C5 #6 1 C6 #7 1 C7 #8 1
C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37
C12 #13 37 C13 #14 37 H9 #15 5 H10 #16 5
H11 #17 5 H12 #18 5 H13 #19 5 H61 #20 5
H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5
H73 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N3 #3 0.000 N4 #4 0.000
C2 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000
C12 #13 0.000 C13 #14 0.000 H9 #15 0.000 H10 #16 0.000
H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 N1 #2 -0.477 N3 #3 -0.211 N4 #4 -0.246
C2 #5 0.651 C5 #6 0.546 C6 #7 0.000 C7 #8 0.000
C8 #9 0.117 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150
C12 #13 -0.150 C13 #14 -0.150 H9 #15 0.150 H10 #16 0.150
H11 #17 0.150 H12 #18 0.150 H13 #19 0.150 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.36271
Bond Stretching 2.93800
Angle Bending 15.53624
Out-of-Plane Bending 0.09248
Stretch-Bend 0.28699
Bond Torsion
Rotatable Bonds 5.69424
Ring Bonds 4.25259
Total Torsion 9.94683
Nonbonded
vdW Repulsion 57.97465
vdW Attraction -31.04097
Net vdW 26.93368
Electrostatic -16.37150
RMS gradient = 2.38E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #5 16 3 0 1.681 1.665 0.016 0.083 4.735
N1 #2 C2 #5 10 3 0 1.396 1.369 0.027 0.295 5.829
N1 #2 C5 #6 10 1 0 1.440 1.436 0.004 0.006 4.664
N1 #2 C8 #9 10 37 0 1.426 1.395 0.031 0.348 5.482
N3 #3 N4 #4 9 9 0 1.255 1.243 0.012 0.073 7.256
N3 #3 C2 #5 9 3 1 1.383 1.364 0.019 0.151 6.273
N4 #4 C5 #6 9 1 0 1.484 1.458 0.026 0.218 4.763
C5 #6 C6 #7 1 1 0 1.532 1.508 0.024 0.164 4.258
C5 #6 C7 #8 1 1 0 1.537 1.508 0.029 0.239 4.258
C6 #7 H71 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #7 H72 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #7 H73 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #8 H61 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #8 H62 #21 1 5 0 1.097 1.093 0.004 0.004 4.766
C7 #8 H63 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766
C8 #9 C9 #10 37 37 0 1.403 1.374 0.029 0.317 5.573
C8 #9 C13 #14 37 37 0 1.402 1.374 0.028 0.297 5.573
C9 #10 C10 #11 37 37 0 1.401 1.374 0.027 0.270 5.573
C9 #10 H9 #15 37 5 0 1.085 1.084 0.001 0.001 5.306
C10 #11 C11 #12 37 37 0 1.388 1.374 0.014 0.078 5.573
C10 #11 H10 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #12 C12 #13 37 37 0 1.389 1.374 0.015 0.083 5.573
C11 #12 H11 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #13 C13 #14 37 37 0 1.401 1.374 0.027 0.283 5.573
C12 #13 H12 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C13 #14 H13 #19 37 5 0 1.082 1.084 -0.002 0.002 5.306
TOTAL BOND STRAIN ENERGY = 2.9380
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #2 C5 3 10 1 0 105.134 119.600 -14.466 4.147 0.821
C2 N1 #2 C8 3 10 37 0 129.394 118.596 10.798 2.418 1.023
C5 N1 #2 C8 1 10 37 0 125.278 116.332 8.946 1.707 1.038
N4 N3 #3 C2 9 9 3 1 109.990 108.355 1.635 0.081 1.390
N3 N4 #4 C5 9 9 1 0 110.580 110.005 0.575 0.009 1.306
S1 C2 #5 N1 16 3 10 0 128.289 123.150 5.139 0.561 1.005
S1 C2 #5 N3 16 3 9 1 121.846 127.665 -5.819 0.723 0.936
N1 C2 #5 N3 10 3 9 1 109.752 116.608 -6.856 1.246 1.154
N1 C5 #6 N4 10 1 9 0 103.081 110.720 -7.639 1.629 1.209
N1 C5 #6 C6 10 1 1 0 114.744 109.960 4.784 0.509 1.050
N1 C5 #6 C7 10 1 1 0 114.231 109.960 4.271 0.407 1.050
N4 C5 #6 C6 9 1 1 0 106.366 108.194 -1.828 0.084 1.136
N4 C5 #6 C7 9 1 1 0 105.028 108.194 -3.166 0.255 1.136
C6 C5 #6 C7 1 1 1 0 112.114 109.608 2.506 0.115 0.851
C5 C6 #7 H71 1 1 5 0 110.906 110.549 0.357 0.002 0.636
C5 C6 #7 H72 1 1 5 0 111.038 110.549 0.489 0.003 0.636
C5 C6 #7 H73 1 1 5 0 112.397 110.549 1.848 0.047 0.636
H71 C6 #7 H72 5 1 5 0 107.241 108.836 -1.595 0.029 0.516
H71 C6 #7 H73 5 1 5 0 107.323 108.836 -1.513 0.026 0.516
H72 C6 #7 H73 5 1 5 0 107.702 108.836 -1.134 0.015 0.516
C5 C7 #8 H61 1 1 5 0 110.715 110.549 0.166 0.000 0.636
C5 C7 #8 H62 1 1 5 0 111.157 110.549 0.608 0.005 0.636
C5 C7 #8 H63 1 1 5 0 113.142 110.549 2.593 0.092 0.636
H61 C7 #8 H62 5 1 5 0 107.177 108.836 -1.659 0.031 0.516
H61 C7 #8 H63 5 1 5 0 106.883 108.836 -1.953 0.044 0.516
H62 C7 #8 H63 5 1 5 0 107.479 108.836 -1.357 0.021 0.516
N1 C8 #9 C9 10 37 37 0 121.382 117.918 3.464 0.263 1.025
N1 C8 #9 C13 10 37 37 0 121.723 117.918 3.805 0.317 1.025
C9 C8 #9 C13 37 37 37 0 116.836 119.977 -3.141 0.148 0.669
C8 C9 #10 C10 37 37 37 0 121.750 119.977 1.773 0.046 0.669
C8 C9 #10 H9 37 37 5 0 121.649 120.571 1.078 0.014 0.563
C10 C9 #10 H9 37 37 5 0 116.532 120.571 -4.039 0.207 0.563
C9 C10 #11 C11 37 37 37 0 120.184 119.977 0.207 0.001 0.669
C9 C10 #11 H10 37 37 5 0 119.729 120.571 -0.842 0.009 0.563
C11 C10 #11 H10 37 37 5 0 120.084 120.571 -0.487 0.003 0.563
C10 C11 #12 C12 37 37 37 0 119.289 119.977 -0.688 0.007 0.669
C10 C11 #12 H11 37 37 5 0 120.306 120.571 -0.265 0.001 0.563
C12 C11 #12 H11 37 37 5 0 120.403 120.571 -0.168 0.000 0.563
C11 C12 #13 C13 37 37 37 0 120.258 119.977 0.281 0.001 0.669
C11 C12 #13 H12 37 37 5 0 119.872 120.571 -0.699 0.006 0.563
C13 C12 #13 H12 37 37 5 0 119.870 120.571 -0.701 0.006 0.563
C8 C13 #14 C12 37 37 37 0 121.656 119.977 1.679 0.041 0.669
C8 C13 #14 H13 37 37 5 0 122.035 120.571 1.464 0.026 0.563
C12 C13 #14 H13 37 37 5 0 116.292 120.571 -4.279 0.233 0.563
TOTAL ANGLE STRAIN ENERGY = 15.5362
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #2 C5 3 10 1 0 105.134 -14.466 0.027 -0.337 0.340
C5 N1 #2 C2 1 10 3 0 105.134 -14.466 0.004 0.003 -0.021
C2 N1 #2 C8 3 10 37 0 129.394 10.798 0.027 0.222 0.300
C8 N1 #2 C2 37 10 3 0 129.394 10.798 0.031 0.249 0.300
C5 N1 #2 C8 1 10 37 0 125.278 8.946 0.004 0.028 0.300
C8 N1 #2 C5 37 10 1 0 125.278 8.946 0.031 0.206 0.300
N4 N3 #3 C2 9 9 3 1 109.990 1.635 0.012 0.015 0.300
C2 N3 #3 N4 3 9 9 1 109.990 1.635 0.019 0.023 0.300
N3 N4 #4 C5 9 9 1 0 110.580 0.575 0.012 0.005 0.300
C5 N4 #4 N3 1 9 9 0 110.580 0.575 0.026 0.011 0.300
S1 C2 #5 N1 16 3 10 0 128.289 5.139 0.016 0.102 0.500
N1 C2 #5 S1 10 3 16 0 128.289 5.139 0.027 0.106 0.300
S1 C2 #5 N3 16 3 9 1 121.846 -5.819 0.016 -0.116 0.500
N3 C2 #5 S1 9 3 16 1 121.846 -5.819 0.019 -0.082 0.300
N1 C2 #5 N3 10 3 9 1 109.752 -6.856 0.027 -0.141 0.300
N3 C2 #5 N1 9 3 10 1 109.752 -6.856 0.019 -0.096 0.300
N1 C5 #6 N4 10 1 9 0 103.081 -7.639 0.004 -0.024 0.300
N4 C5 #6 N1 9 1 10 0 103.081 -7.639 0.026 -0.149 0.300
N1 C5 #6 C6 10 1 1 0 114.744 4.784 0.004 0.017 0.338
C6 C5 #6 N1 1 1 10 0 114.744 4.784 0.024 0.053 0.187
N1 C5 #6 C7 10 1 1 0 114.231 4.271 0.004 0.015 0.338
C7 C5 #6 N1 1 1 10 0 114.231 4.271 0.029 0.058 0.187
N4 C5 #6 C6 9 1 1 0 106.366 -1.828 0.026 -0.036 0.300
C6 C5 #6 N4 1 1 9 0 106.366 -1.828 0.024 -0.033 0.300
N4 C5 #6 C7 9 1 1 0 105.028 -3.166 0.026 -0.062 0.300
C7 C5 #6 N4 1 1 9 0 105.028 -3.166 0.029 -0.069 0.300
C6 C5 #6 C7 1 1 1 0 112.114 2.506 0.024 0.031 0.206
C7 C5 #6 C6 1 1 1 0 112.114 2.506 0.029 0.037 0.206
C5 C6 #7 H71 1 1 5 0 110.906 0.357 0.024 0.005 0.227
H71 C6 #7 C5 5 1 1 0 110.906 0.357 0.003 0.000 0.070
C5 C6 #7 H72 1 1 5 0 111.038 0.489 0.024 0.007 0.227
H72 C6 #7 C5 5 1 1 0 111.038 0.489 0.003 0.000 0.070
C5 C6 #7 H73 1 1 5 0 112.397 1.848 0.024 0.025 0.227
H73 C6 #7 C5 5 1 1 0 112.397 1.848 0.001 0.000 0.070
H71 C6 #7 H72 5 1 5 0 107.241 -1.595 0.003 -0.002 0.115
H72 C6 #7 H71 5 1 5 0 107.241 -1.595 0.003 -0.002 0.115
H71 C6 #7 H73 5 1 5 0 107.323 -1.513 0.003 -0.001 0.115
H73 C6 #7 H71 5 1 5 0 107.323 -1.513 0.001 0.000 0.115
H72 C6 #7 H73 5 1 5 0 107.702 -1.134 0.003 -0.001 0.115
H73 C6 #7 H72 5 1 5 0 107.702 -1.134 0.001 0.000 0.115
C5 C7 #8 H61 1 1 5 0 110.715 0.166 0.029 0.003 0.227
H61 C7 #8 C5 5 1 1 0 110.715 0.166 0.004 0.000 0.070
C5 C7 #8 H62 1 1 5 0 111.157 0.608 0.029 0.010 0.227
H62 C7 #8 C5 5 1 1 0 111.157 0.608 0.004 0.000 0.070
C5 C7 #8 H63 1 1 5 0 113.142 2.593 0.029 0.042 0.227
H63 C7 #8 C5 5 1 1 0 113.142 2.593 -0.002 -0.001 0.070
H61 C7 #8 H62 5 1 5 0 107.177 -1.659 0.004 -0.002 0.115
H62 C7 #8 H61 5 1 5 0 107.177 -1.659 0.004 -0.002 0.115
H61 C7 #8 H63 5 1 5 0 106.883 -1.953 0.004 -0.002 0.115
H63 C7 #8 H61 5 1 5 0 106.883 -1.953 -0.002 0.001 0.115
H62 C7 #8 H63 5 1 5 0 107.479 -1.357 0.004 -0.001 0.115
H63 C7 #8 H62 5 1 5 0 107.479 -1.357 -0.002 0.001 0.115
N1 C8 #9 C9 10 37 37 0 121.382 3.464 0.031 0.080 0.300
C9 C8 #9 N1 37 37 10 0 121.382 3.464 0.029 0.076 0.300
N1 C8 #9 C13 10 37 37 0 121.723 3.805 0.031 0.088 0.300
C13 C8 #9 N1 37 37 10 0 121.723 3.805 0.028 0.080 0.300
C9 C8 #9 C13 37 37 37 0 116.836 -3.141 0.029 0.094 -0.411
C13 C8 #9 C9 37 37 37 0 116.836 -3.141 0.028 0.091 -0.411
C8 C9 #10 C10 37 37 37 0 121.750 1.773 0.029 -0.053 -0.411
C10 C9 #10 C8 37 37 37 0 121.750 1.773 0.027 -0.049 -0.411
C8 C9 #10 H9 37 37 5 0 121.649 1.078 0.029 0.020 0.250
H9 C9 #10 C8 5 37 37 0 121.649 1.078 0.001 0.001 0.279
C10 C9 #10 H9 37 37 5 0 116.532 -4.039 0.027 -0.068 0.250
H9 C9 #10 C10 5 37 37 0 116.532 -4.039 0.001 -0.004 0.279
C9 C10 #11 C11 37 37 37 0 120.184 0.207 0.027 -0.006 -0.411
C11 C10 #11 C9 37 37 37 0 120.184 0.207 0.014 -0.003 -0.411
C9 C10 #11 H10 37 37 5 0 119.729 -0.842 0.027 -0.014 0.250
H10 C10 #11 C9 5 37 37 0 119.729 -0.842 0.003 -0.002 0.279
C11 C10 #11 H10 37 37 5 0 120.084 -0.487 0.014 -0.004 0.250
H10 C10 #11 C11 5 37 37 0 120.084 -0.487 0.003 -0.001 0.279
C10 C11 #12 C12 37 37 37 0 119.289 -0.688 0.014 0.010 -0.411
C12 C11 #12 C10 37 37 37 0 119.289 -0.688 0.015 0.010 -0.411
C10 C11 #12 H11 37 37 5 0 120.306 -0.265 0.014 -0.002 0.250
H11 C11 #12 C10 5 37 37 0 120.306 -0.265 0.003 0.000 0.279
C12 C11 #12 H11 37 37 5 0 120.403 -0.168 0.015 -0.002 0.250
H11 C11 #12 C12 5 37 37 0 120.403 -0.168 0.003 0.000 0.279
C11 C12 #13 C13 37 37 37 0 120.258 0.281 0.015 -0.004 -0.411
C13 C12 #13 C11 37 37 37 0 120.258 0.281 0.027 -0.008 -0.411
C11 C12 #13 H12 37 37 5 0 119.872 -0.699 0.015 -0.006 0.250
H12 C12 #13 C11 5 37 37 0 119.872 -0.699 0.003 -0.002 0.279
C13 C12 #13 H12 37 37 5 0 119.870 -0.701 0.027 -0.012 0.250
H12 C12 #13 C13 5 37 37 0 119.870 -0.701 0.003 -0.002 0.279
C8 C13 #14 C12 37 37 37 0 121.656 1.679 0.028 -0.049 -0.411
C12 C13 #14 C8 37 37 37 0 121.656 1.679 0.027 -0.047 -0.411
C8 C13 #14 H13 37 37 5 0 122.035 1.464 0.028 0.026 0.250
H13 C13 #14 C8 5 37 37 0 122.035 1.464 -0.002 -0.003 0.279
C12 C13 #14 H13 37 37 5 0 116.292 -4.279 0.027 -0.073 0.250
H13 C13 #14 C12 5 37 37 0 116.292 -4.279 -0.002 0.007 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2870
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 C8 #9 3 10 1 37 -3.800 -0.006 -0.020
C2 N1 C8 C5 #6 3 10 37 1 4.749 -0.010 -0.020
C5 N1 C8 C2 #5 1 10 37 3 -4.495 -0.009 -0.020
S1 C2 N1 N3 #3 16 3 10 9 -3.621 0.037 0.130
S1 C2 N3 N1 #2 16 3 9 10 3.345 0.032 0.130
N1 C2 N3 S1 #1 10 3 9 16 -3.019 0.026 0.130
N1 C8 C9 C13 #14 10 37 37 37 2.443 0.005 0.035
N1 C8 C13 C9 #10 10 37 37 37 -2.452 0.005 0.035
C9 C8 C13 N1 #2 37 37 37 10 2.337 0.004 0.035
C8 C9 C10 H9 #15 37 37 37 5 -2.657 0.002 0.015
C8 C9 H9 C10 #11 37 37 5 37 2.654 0.002 0.015
C10 C9 H9 C8 #9 37 37 5 37 -2.525 0.002 0.015
C9 C10 C11 H10 #16 37 37 37 5 -0.548 0.000 0.015
C9 C10 H10 C11 #12 37 37 5 37 0.545 0.000 0.015
C11 C10 H10 C9 #10 37 37 5 37 -0.547 0.000 0.015
C10 C11 C12 H11 #17 37 37 37 5 -0.419 0.000 0.015
C10 C11 H11 C12 #13 37 37 5 37 0.423 0.000 0.015
C12 C11 H11 C10 #11 37 37 5 37 -0.423 0.000 0.015
C11 C12 C13 H12 #18 37 37 37 5 0.187 0.000 0.015
C11 C12 H12 C13 #14 37 37 5 37 -0.186 0.000 0.015
C13 C12 H12 C11 #12 37 37 5 37 0.186 0.000 0.015
C8 C13 C12 H13 #19 37 37 37 5 -1.336 0.001 0.015
C8 C13 H13 C12 #13 37 37 5 37 1.342 0.001 0.015
C12 C13 H13 C8 #9 37 37 5 37 -1.269 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0925
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #5 N1 #2 C5 16 3 10 1 0 165.488 0.377 0.000 6.000 0.000
S1 C2 #5 N1 #2 C8 16 3 10 37 0 -19.432 0.664 0.000 6.000 0.000
S1 C2 #5 N3 #3 N4 16 3 9 9 1 -171.770 0.037 0.000 1.800 0.000
N1 C2 #5 N3 #3 N4 10 3 9 9 1 4.676 0.012 0.000 1.800 0.000
N1 C5 #6 N4 #4 N3 10 1 9 9 5 -9.749 0.000 0.000 0.000 0.000
N1 C5 #6 C6 #7 H71 10 1 1 5 0 -168.899 0.035 0.000 0.000 0.427
N1 C5 #6 C6 #7 H72 10 1 1 5 0 -49.764 0.030 0.000 0.000 0.427
N1 C5 #6 C6 #7 H73 10 1 1 5 0 70.957 0.034 0.000 0.000 0.427
N1 C5 #6 C7 #8 H61 10 1 1 5 0 166.035 0.055 0.000 0.000 0.427
N1 C5 #6 C7 #8 H62 10 1 1 5 0 47.028 0.047 0.000 0.000 0.427
N1 C5 #6 C7 #8 H63 10 1 1 5 0 -74.013 0.055 0.000 0.000 0.427
N1 C8 #9 C9 #10 C10 10 37 37 37 0 -179.060 0.002 0.000 7.000 0.000
N1 C8 #9 C9 #10 H9 10 37 37 5 0 -2.182 0.010 0.000 7.000 0.000
N1 C8 #9 C13 #14 C12 10 37 37 37 0 179.102 0.002 0.000 7.000 0.000
N1 C8 #9 C13 #14 H13 10 37 37 5 0 -2.474 0.013 0.000 7.000 0.000
N3 N4 #4 C5 #6 C6 9 9 1 1 0 -130.819 0.000 0.000 0.000 0.000
N3 N4 #4 C5 #6 C7 9 9 1 1 0 110.162 0.000 0.000 0.000 0.000
N3 C2 #5 N1 #2 C5 9 3 10 1 2 -10.665 0.206 0.000 6.000 0.000
N3 C2 #5 N1 #2 C8 9 3 10 37 2 164.415 0.433 0.000 6.000 0.000
N4 C5 #6 N1 #2 C2 9 1 10 3 5 11.761 0.000 0.000 0.000 0.000
N4 C5 #6 N1 #2 C8 9 1 10 37 0 -163.583 0.052 0.000 0.000 0.300
N4 C5 #6 C6 #7 H71 9 1 1 5 0 -55.629 0.004 0.000 0.000 0.300
N4 C5 #6 C6 #7 H72 9 1 1 5 0 63.506 0.003 0.000 0.000 0.300
N4 C5 #6 C6 #7 H73 9 1 1 5 0 -175.772 0.004 0.000 0.000 0.300
N4 C5 #6 C7 #8 H61 9 1 1 5 0 53.837 0.008 0.000 0.000 0.300
N4 C5 #6 C7 #8 H62 9 1 1 5 0 -65.170 0.005 0.000 0.000 0.300
N4 C5 #6 C7 #8 H63 9 1 1 5 0 173.789 0.008 0.000 0.000 0.300
C2 N1 #2 C5 #6 C6 3 10 1 1 0 126.949 1.155 -1.027 0.694 0.948
C2 N1 #2 C5 #6 C7 3 10 1 1 0 -101.599 1.000 -1.027 0.694 0.948
C2 N1 #2 C8 #9 C9 3 10 37 37 0 -26.661 1.208 0.000 6.000 0.000
C2 N1 #2 C8 #9 C13 3 10 37 37 0 156.211 0.976 0.000 6.000 0.000
C2 N3 #3 N4 #4 C5 3 9 9 1 5 3.418 0.043 0.000 12.000 0.000
C5 N1 #2 C8 #9 C9 1 10 37 37 0 147.519 1.730 0.000 6.000 0.000
C5 N1 #2 C8 #9 C13 1 10 37 37 0 -29.609 1.465 0.000 6.000 0.000
C6 C5 #6 N1 #2 C8 1 1 10 37 0 -48.394 0.027 0.000 0.000 0.300
C6 C5 #6 C7 #8 H61 1 1 1 5 0 -61.251 -0.011 0.639 -0.630 0.264
C6 C5 #6 C7 #8 H62 1 1 1 5 0 179.742 0.000 0.639 -0.630 0.264
C6 C5 #6 C7 #8 H63 1 1 1 5 0 58.702 0.026 0.639 -0.630 0.264
C7 C5 #6 N1 #2 C8 1 1 10 37 0 83.058 0.097 0.000 0.000 0.300
C7 C5 #6 C6 #7 H71 1 1 1 5 0 58.641 0.027 0.639 -0.630 0.264
C7 C5 #6 C6 #7 H72 1 1 1 5 0 177.776 0.000 0.639 -0.630 0.264
C7 C5 #6 C6 #7 H73 1 1 1 5 0 -61.503 -0.014 0.639 -0.630 0.264
C8 C9 #10 C10 #11 C11 37 37 37 37 0 0.639 0.001 0.000 7.000 0.000
C8 C9 #10 C10 #11 H10 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000
C8 C13 #14 C12 #13 C11 37 37 37 37 0 -0.747 0.001 0.000 7.000 0.000
C8 C13 #14 C12 #13 H12 37 37 37 5 0 179.038 0.002 0.000 7.000 0.000
C9 C8 #9 C13 #14 C12 37 37 37 37 0 1.851 0.007 0.000 7.000 0.000
C9 C8 #9 C13 #14 H13 37 37 37 5 0 -179.726 0.000 0.000 7.000 0.000
C9 C10 #11 C11 #12 C12 37 37 37 37 0 0.546 0.001 0.000 7.000 0.000
C9 C10 #11 C11 #12 H11 37 37 37 5 0 -179.939 0.000 0.000 7.000 0.000
C10 C9 #10 C8 #9 C13 37 37 37 37 0 -1.799 0.007 0.000 7.000 0.000
C10 C11 #12 C12 #13 C13 37 37 37 37 0 -0.493 0.001 0.000 7.000 0.000
C10 C11 #12 C12 #13 H12 37 37 37 5 0 179.722 0.000 0.000 7.000 0.000
C11 C10 #11 C9 #10 H9 37 37 37 5 0 -176.391 0.028 0.000 7.000 0.000
C11 C12 #13 C13 #14 H13 37 37 37 5 0 -179.256 0.001 0.000 7.000 0.000
C12 C11 #12 C10 #11 H10 37 37 37 5 0 -178.821 0.003 0.000 7.000 0.000
C13 C8 #9 C9 #10 H9 37 37 37 5 0 175.080 0.051 0.000 7.000 0.000
C13 C12 #13 C11 #12 H11 37 37 37 5 0 179.992 0.000 0.000 7.000 0.000
H9 C9 #10 C10 #11 H10 5 37 37 5 0 2.978 0.019 0.000 7.000 0.000
H10 C10 #11 C11 #12 H11 5 37 37 5 0 0.694 0.001 0.000 7.000 0.000
H11 C11 #12 C12 #13 H12 5 37 37 5 0 0.207 0.000 0.000 7.000 0.000
H12 C12 #13 C13 #14 H13 5 37 37 5 0 0.529 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.9468
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.256 26.934 57.975 -31.041 -16.372 5.694
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 S1 #1 3.748 0.091 0.672 -0.581 6.131 4.330 0.114
C5 #6 S1 #1 3.891 -0.002 0.503 -0.505 -13.114 4.372 0.118
C6 #7 S1 #1 5.084 -0.071 0.016 -0.088 0.000 4.372 0.118
C6 #7 N3 #3 3.369 0.040 0.380 -0.340 0.000 3.867 0.069
C6 #7 C2 #5 3.462 0.032 0.358 -0.326 0.000 3.961 0.068
C7 #8 S1 #1 4.681 -0.102 0.049 -0.151 0.000 4.372 0.118
C7 #8 N3 #3 3.191 0.227 0.710 -0.483 0.000 3.867 0.069
C7 #8 C2 #5 3.236 0.274 0.778 -0.504 0.000 3.961 0.068
C8 #9 S1 #1 3.374 1.767 3.322 -1.555 -3.234 4.459 0.128
C8 #9 N3 #3 3.651 -0.029 0.218 -0.247 -1.661 4.015 0.066
C8 #9 N4 #4 3.664 -0.032 0.208 -0.241 -1.930 4.015 0.066
C8 #9 C6 #7 3.095 0.877 1.668 -0.791 0.000 4.075 0.067
C8 #9 C7 #8 3.362 0.220 0.685 -0.465 0.000 4.075 0.067
C9 #10 S1 #1 3.323 2.164 3.879 -1.715 5.612 4.459 0.128
C9 #10 N3 #3 4.333 -0.056 0.025 -0.081 2.398 4.015 0.066
C9 #10 N4 #4 4.628 -0.042 0.010 -0.052 2.619 4.015 0.066
C9 #10 C2 #5 3.089 0.964 1.794 -0.830 -7.747 4.095 0.067
C9 #10 C5 #6 3.758 -0.042 0.184 -0.226 -5.358 4.075 0.067
C9 #10 C6 #7 4.178 -0.065 0.048 -0.113 0.000 4.075 0.067
C10 #11 S1 #1 4.553 -0.125 0.098 -0.223 4.112 4.459 0.128
C10 #11 N1 #2 3.756 -0.046 0.178 -0.224 4.683 4.055 0.068
C10 #11 C2 #5 4.478 -0.054 0.021 -0.074 -7.162 4.095 0.067
C11 #12 N1 #2 4.262 -0.062 0.036 -0.098 5.511 4.055 0.068
C11 #12 C8 #9 2.837 3.418 5.102 -1.685 -1.514 4.193 0.068
C12 #13 N1 #2 3.758 -0.046 0.177 -0.223 4.681 4.055 0.068
C12 #13 C5 #6 4.435 -0.054 0.022 -0.076 -6.065 4.075 0.067
C12 #13 C6 #7 4.484 -0.052 0.019 -0.071 0.000 4.075 0.067
C12 #13 C9 #10 2.772 4.289 6.241 -1.952 1.986 4.193 0.068
C13 #14 S1 #1 4.661 -0.119 0.072 -0.191 4.017 4.459 0.128
C13 #14 N4 #4 4.451 -0.050 0.017 -0.067 2.722 4.015 0.066
C13 #14 C2 #5 3.773 -0.041 0.187 -0.228 -6.361 4.095 0.067
C13 #14 C5 #6 3.055 1.041 1.900 -0.859 -6.570 4.075 0.067
C13 #14 C6 #7 3.302 0.315 0.837 -0.522 0.000 4.075 0.067
C13 #14 C7 #8 3.403 0.167 0.596 -0.429 0.000 4.075 0.067
C13 #14 C10 #11 2.774 4.258 6.200 -1.942 1.984 4.193 0.068
H9 #15 S1 #1 2.777 2.182 3.208 -1.027 -6.696 4.159 0.038
H9 #15 N1 #2 2.731 0.344 0.677 -0.333 -6.409 3.563 0.030
H9 #15 C2 #5 2.866 0.206 0.461 -0.255 11.118 3.633 0.027
H9 #15 C11 #12 3.374 0.000 0.105 -0.105 -1.637 3.793 0.025
H9 #15 C12 #13 3.854 -0.024 0.020 -0.044 -1.914 3.793 0.025
H9 #15 C13 #14 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H10 #16 C8 #9 3.426 -0.008 0.087 -0.095 1.257 3.793 0.025
H10 #16 C12 #13 3.385 -0.002 0.101 -0.103 -1.632 3.793 0.025
H10 #16 C13 #14 3.861 -0.024 0.020 -0.044 -1.910 3.793 0.025
H10 #16 H9 #15 2.425 0.088 0.249 -0.161 2.264 2.970 0.022
H11 #17 C8 #9 3.923 -0.023 0.016 -0.039 1.467 3.793 0.025
H11 #17 C9 #10 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H11 #17 C13 #14 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H11 #17 H10 #16 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H12 #18 C8 #9 3.426 -0.008 0.087 -0.095 1.257 3.793 0.025
H12 #18 C9 #10 3.859 -0.024 0.020 -0.044 -1.911 3.793 0.025
H12 #18 C10 #11 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025
H12 #18 H11 #17 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H13 #19 N1 #2 2.742 0.326 0.650 -0.325 -6.385 3.563 0.030
H13 #19 C5 #6 2.832 0.219 0.485 -0.266 9.438 3.599 0.028
H13 #19 C6 #7 3.046 0.049 0.215 -0.166 0.000 3.599 0.028
H13 #19 C7 #8 2.759 0.324 0.638 -0.314 0.000 3.599 0.028
H13 #19 C9 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H13 #19 C10 #11 3.853 -0.024 0.020 -0.044 -1.914 3.793 0.025
H13 #19 C11 #12 3.371 0.000 0.106 -0.106 -1.638 3.793 0.025
H13 #19 H12 #18 2.422 0.090 0.252 -0.162 2.267 2.970 0.022
H61 #20 N1 #2 3.424 -0.028 0.049 -0.077 0.000 3.563 0.030
H61 #20 N3 #3 3.602 -0.030 0.021 -0.051 0.000 3.489 0.031
H61 #20 N4 #4 2.589 0.556 0.985 -0.429 0.000 3.489 0.031
H61 #20 C6 #7 2.815 0.241 0.518 -0.276 0.000 3.599 0.028
H62 #21 S1 #1 4.271 -0.037 0.027 -0.064 0.000 4.159 0.038
H62 #21 N1 #2 2.703 0.397 0.752 -0.356 0.000 3.563 0.030
H62 #21 N3 #3 3.123 -0.005 0.124 -0.128 0.000 3.489 0.031
H62 #21 N4 #4 2.690 0.331 0.667 -0.336 0.000 3.489 0.031
H62 #21 C2 #5 3.091 0.042 0.199 -0.157 0.000 3.633 0.027
H62 #21 C6 #7 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028
H62 #21 C8 #9 3.623 -0.022 0.044 -0.066 0.000 3.793 0.025
H62 #21 C13 #14 3.812 -0.025 0.023 -0.048 0.000 3.793 0.025
H63 #22 N1 #2 2.923 0.111 0.326 -0.215 0.000 3.563 0.030
H63 #22 N4 #4 3.383 -0.030 0.046 -0.076 0.000 3.489 0.031
H63 #22 C6 #7 2.829 0.223 0.490 -0.268 0.000 3.599 0.028
H63 #22 C8 #9 3.331 0.008 0.123 -0.115 0.000 3.793 0.025
H63 #22 C13 #14 2.922 0.264 0.531 -0.266 0.000 3.793 0.025
H63 #22 H13 #19 2.036 0.949 1.441 -0.492 0.000 2.970 0.022
H71 #23 N1 #2 3.430 -0.028 0.048 -0.076 0.000 3.563 0.030
H71 #23 N3 #3 3.791 -0.026 0.011 -0.036 0.000 3.489 0.031
H71 #23 N4 #4 2.629 0.457 0.847 -0.390 0.000 3.489 0.031
H71 #23 C7 #8 2.796 0.268 0.556 -0.289 0.000 3.599 0.028
H71 #23 H61 #20 2.619 0.005 0.102 -0.098 0.000 2.970 0.022
H72 #24 N1 #2 2.724 0.357 0.696 -0.339 0.000 3.563 0.030
H72 #24 N3 #3 3.413 -0.031 0.041 -0.072 0.000 3.489 0.031
H72 #24 N4 #4 2.696 0.322 0.654 -0.332 0.000 3.489 0.031
H72 #24 C2 #5 3.488 -0.026 0.046 -0.072 0.000 3.633 0.027
H72 #24 C7 #8 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028
H72 #24 C8 #9 3.224 0.038 0.180 -0.142 0.000 3.793 0.025
H72 #24 C9 #10 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H72 #24 C13 #14 3.694 -0.024 0.034 -0.058 0.000 3.793 0.025
H73 #25 N1 #2 2.894 0.134 0.363 -0.229 0.000 3.563 0.030
H73 #25 N4 #4 3.394 -0.030 0.044 -0.075 0.000 3.489 0.031
H73 #25 C7 #8 2.839 0.211 0.472 -0.262 0.000 3.599 0.028
H73 #25 C8 #9 3.003 0.174 0.397 -0.223 0.000 3.793 0.025
H73 #25 C12 #13 3.769 -0.025 0.027 -0.051 0.000 3.793 0.025
H73 #25 C13 #14 2.760 0.559 0.943 -0.384 0.000 3.793 0.025
H73 #25 H13 #19 2.408 0.101 0.269 -0.168 0.000 2.970 0.022
H73 #25 H63 #22 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-AMINOTHIAZOLIUM TRICHLOROACETATE (AT -120 DEG.C) 981051408
New Structure Name/Conformational Index: CUDREY
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 NIM+ N2 #3 NCN+ C1 #4 CIM+
C2 #5 C5B C3 #6 C5A H1 #7 HIM+ H2 #8 HC
H3 #9 HC H4 #10 HNN+ H5 #11 HNN+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 81 N2 #3 55 C1 #4 80
C2 #5 64 C3 #6 63 H1 #7 36 H2 #8 5
H3 #9 5 H4 #10 36 H5 #11 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.500 N2 #3 0.500 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.133 N1 #2 -0.683 N2 #3 -0.732 C1 #4 0.825
C2 #5 0.183 C3 #6 -0.110 H1 #7 0.450 H2 #8 0.150
H3 #9 0.150 H4 #10 0.450 H5 #11 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -26.29198
Bond Stretching 0.10493
Angle Bending 2.96423
Out-of-Plane Bending 0.00000
Stretch-Bend -0.00054
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 1.75358
vdW Attraction -1.91290
Net vdW -0.15932
Electrostatic -29.20129
RMS gradient = 3.66E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 44 80 0 1.723 1.719 0.004 0.004 3.910
S1 #1 C3 #6 44 63 0 1.723 1.717 0.006 0.008 3.589
N1 #2 C1 #4 81 80 0 1.332 1.335 -0.003 0.004 8.237
N1 #2 C2 #5 81 64 0 1.384 1.381 0.003 0.005 5.824
N1 #2 H1 #7 81 36 0 1.016 1.016 0.000 0.000 6.980
N2 #3 C1 #4 55 80 0 1.315 1.324 -0.009 0.045 7.500
N2 #3 H4 #10 55 36 0 1.008 1.014 -0.006 0.019 6.744
N2 #3 H5 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744
C2 #5 C3 #6 64 63 0 1.375 1.377 -0.002 0.003 7.118
C2 #5 H2 #8 64 5 0 1.085 1.080 0.005 0.011 5.506
C3 #6 H3 #9 63 5 0 1.083 1.080 0.003 0.003 5.531
TOTAL BOND STRAIN ENERGY = 0.1049
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C3 80 44 63 0 90.159 86.194 3.965 0.586 1.748
C1 N1 #2 C2 80 81 64 0 113.078 113.176 -0.098 0.000 1.143
C1 N1 #2 H1 80 81 36 0 121.975 124.787 -2.812 0.102 0.575
C2 N1 #2 H1 64 81 36 0 124.947 130.295 -5.348 0.339 0.522
C1 N2 #3 H4 80 55 36 0 120.784 115.880 4.904 0.348 0.684
C1 N2 #3 H5 80 55 36 0 116.788 115.880 0.908 0.012 0.684
H4 N2 #3 H5 36 55 36 0 122.429 117.729 4.700 0.166 0.355
S1 C1 #4 N1 44 80 81 0 112.817 112.411 0.406 0.004 1.184
S1 C1 #4 N2 44 80 55 0 123.074 127.755 -4.681 0.455 0.918
N1 C1 #4 N2 81 80 55 0 124.109 127.612 -3.503 0.273 0.991
N1 C2 #5 C3 81 64 63 0 112.798 110.895 1.903 0.091 1.164
N1 C2 #5 H2 81 64 5 0 121.351 120.000 1.351 0.024 0.605
C3 C2 #5 H2 63 64 5 0 125.851 126.170 -0.319 0.001 0.501
S1 C3 #6 C2 44 63 64 0 111.148 108.480 2.668 0.131 0.853
S1 C3 #6 H3 44 63 5 0 120.588 126.141 -5.553 0.276 0.393
C2 C3 #6 H3 64 63 5 0 128.264 131.721 -3.457 0.155 0.577
TOTAL ANGLE STRAIN ENERGY = 2.9642
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C3 80 44 63 0 90.159 3.965 0.004 0.012 0.300
C3 S1 #1 C1 63 44 80 0 90.159 3.965 0.006 0.017 0.300
C1 N1 #2 C2 80 81 64 0 113.078 -0.098 -0.003 0.000 0.300
C2 N1 #2 C1 64 81 80 0 113.078 -0.098 0.003 0.000 0.300
C1 N1 #2 H1 80 81 36 0 121.975 -2.812 -0.003 0.008 0.422
H1 N1 #2 C1 36 81 80 0 121.975 -2.812 0.000 0.000 0.018
C2 N1 #2 H1 64 81 36 0 124.947 -5.348 0.003 -0.014 0.300
H1 N1 #2 C2 36 81 64 0 124.947 -5.348 0.000 -0.001 0.100
C1 N2 #3 H4 80 55 36 0 120.784 4.904 -0.009 -0.034 0.300
H4 N2 #3 C1 36 55 80 0 120.784 4.904 -0.006 -0.008 0.100
C1 N2 #3 H5 80 55 36 0 116.788 0.908 -0.009 -0.006 0.300
H5 N2 #3 C1 36 55 80 0 116.788 0.908 -0.002 0.000 0.100
H4 N2 #3 H5 36 55 36 0 122.429 4.700 -0.006 -0.008 0.106
H5 N2 #3 H4 36 55 36 0 122.429 4.700 -0.002 -0.002 0.106
S1 C1 #4 N1 44 80 81 0 112.817 0.406 0.004 0.002 0.500
N1 C1 #4 S1 81 80 44 0 112.817 0.406 -0.003 -0.001 0.300
S1 C1 #4 N2 44 80 55 0 123.074 -4.681 0.004 -0.023 0.500
N2 C1 #4 S1 55 80 44 0 123.074 -4.681 -0.009 0.032 0.300
N1 C1 #4 N2 81 80 55 0 124.109 -3.503 -0.003 0.007 0.300
N2 C1 #4 N1 55 80 81 0 124.109 -3.503 -0.009 0.024 0.300
N1 C2 #5 C3 81 64 63 0 112.798 1.903 0.003 0.005 0.300
C3 C2 #5 N1 63 64 81 0 112.798 1.903 -0.002 -0.003 0.300
N1 C2 #5 H2 81 64 5 0 121.351 1.351 0.003 0.004 0.300
H2 C2 #5 N1 5 64 81 0 121.351 1.351 0.005 0.002 0.100
C3 C2 #5 H2 63 64 5 0 125.851 -0.319 -0.002 0.001 0.345
H2 C2 #5 C3 5 64 63 0 125.851 -0.319 0.005 0.000 0.086
S1 C3 #6 C2 44 63 64 0 111.148 2.668 0.006 0.022 0.581
C2 C3 #6 S1 64 63 44 0 111.148 2.668 -0.002 -0.006 0.426
S1 C3 #6 H3 44 63 5 0 120.588 -5.553 0.006 -0.035 0.446
H3 C3 #6 S1 5 63 44 0 120.588 -5.553 0.003 0.001 -0.015
C2 C3 #6 H3 64 63 5 0 128.264 -3.457 -0.002 0.007 0.370
H3 C3 #6 C2 5 63 64 0 128.264 -3.457 0.003 -0.001 0.055
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0005
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 H1 #7 80 81 64 36 0.000 0.000 0.025
C1 N1 H1 C2 #5 80 81 36 64 0.000 0.000 0.025
C2 N1 H1 C1 #4 64 81 36 80 0.000 0.000 0.025
C1 N2 H4 H5 #11 80 55 36 36 0.000 0.000 0.020
C1 N2 H5 H4 #10 80 55 36 36 0.000 0.000 0.020
H4 N2 H5 C1 #4 36 55 36 80 0.000 0.000 0.020
S1 C1 N1 N2 #3 44 80 81 55 0.000 0.000 0.080
S1 C1 N2 N1 #2 44 80 55 81 0.000 0.000 0.080
N1 C1 N2 S1 #1 81 80 55 44 0.000 0.000 0.080
N1 C2 C3 H2 #8 81 64 63 5 0.000 0.000 0.040
N1 C2 H2 C3 #6 81 64 5 63 0.000 0.000 0.040
C3 C2 H2 N1 #2 63 64 5 81 0.000 0.000 0.040
S1 C3 C2 H3 #9 44 63 64 5 0.000 0.000 0.014
S1 C3 H3 C2 #5 44 63 5 64 0.000 0.000 0.014
C2 C3 H3 S1 #1 64 63 5 44 0.000 0.000 0.014
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 N1 #2 C2 44 80 81 64 0 0.004 0.000 0.000 4.000 0.000
S1 C1 #4 N1 #2 H1 44 80 81 36 0 -180.000 0.000 0.000 4.000 0.000
S1 C1 #4 N2 #3 H4 44 80 55 36 0 -179.999 0.000 0.000 4.800 0.000
S1 C1 #4 N2 #3 H5 44 80 55 36 0 -0.004 0.000 0.000 4.800 0.000
S1 C3 #6 C2 #5 N1 44 63 64 81 0 0.002 0.000 0.000 7.000 0.000
S1 C3 #6 C2 #5 H2 44 63 64 5 0 179.995 0.000 0.000 7.000 0.000
N1 C1 #4 S1 #1 C3 81 80 44 63 0 -0.002 0.000 0.000 2.846 0.000
N1 C1 #4 N2 #3 H4 81 80 55 36 0 0.004 0.000 0.000 4.800 0.000
N1 C1 #4 N2 #3 H5 81 80 55 36 0 179.999 0.000 0.000 4.800 0.000
N1 C2 #5 C3 #6 H3 81 64 63 5 0 -179.999 0.000 0.000 7.000 0.000
N2 C1 #4 S1 #1 C3 55 80 44 63 0 -179.999 0.000 0.000 2.846 0.000
N2 C1 #4 N1 #2 C2 55 80 81 64 0 -180.000 0.000 0.000 4.000 0.000
N2 C1 #4 N1 #2 H1 55 80 81 36 0 -0.003 0.000 0.000 4.000 0.000
C1 S1 #1 C3 #6 C2 80 44 63 64 0 0.000 0.000 0.000 7.000 0.000
C1 S1 #1 C3 #6 H3 80 44 63 5 0 -179.999 0.000 0.000 7.000 0.000
C1 N1 #2 C2 #5 C3 80 81 64 63 0 -0.003 0.000 0.000 6.000 0.000
C1 N1 #2 C2 #5 H2 80 81 64 5 0 -179.997 0.000 0.000 6.000 0.000
C3 C2 #5 N1 #2 H1 63 64 81 36 0 -180.000 0.000 0.000 6.000 0.000
H1 N1 #2 C2 #5 H2 36 81 64 5 0 0.007 0.000 0.000 6.000 0.000
H2 C2 #5 C3 #6 H3 5 64 63 5 0 -0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-29.361 -0.159 1.754 -1.913 -29.201 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N2 #3 3.522 0.006 0.288 -0.283 -9.340 3.975 0.064
C3 #6 N2 #3 3.736 -0.052 0.141 -0.193 5.297 3.975 0.064
H1 #7 N2 #3 2.618 0.099 0.336 -0.238 -30.753 3.146 0.036
H1 #7 C3 #6 3.265 -0.029 0.053 -0.082 -3.719 3.403 0.031
H2 #8 S1 #1 3.621 -0.028 0.124 -0.152 -1.354 3.929 0.044
H2 #8 C1 #4 3.277 -0.017 0.082 -0.099 9.263 3.563 0.029
H2 #8 H1 #7 2.533 -0.008 0.071 -0.080 6.508 2.792 0.021
H3 #9 N1 #2 3.345 -0.032 0.042 -0.074 -7.516 3.409 0.033
H3 #9 C1 #4 3.499 -0.029 0.036 -0.065 8.685 3.563 0.029
H3 #9 H2 #8 2.681 -0.007 0.077 -0.084 2.052 2.970 0.022
H4 #10 N1 #2 2.589 0.126 0.381 -0.256 -29.009 3.146 0.036
H4 #10 H1 #7 2.460 -0.018 0.046 -0.064 26.792 2.614 0.022
H5 #11 S1 #1 2.765 -0.030 0.034 -0.064 -5.296 2.793 0.030
H5 #11 N1 #2 3.220 -0.035 0.027 -0.062 -23.410 3.146 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
FLUORESCIN METHANOL 981051408
New Structure Name/Conformational Index: CUFFAK
RING 1 HAS 5 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 5
SUBRING 2 has 2 PI electrons
PI PAIR ON O OR S 7
SUBRING 3 has 2 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 5 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
SUBRING 5 IS AROMATIC
EXOCYCLIC MULT BOND 36 37
EXOCYCLIC MULT BOND 35 6
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C C17 #2 CB O2 #3 OC=C C18 #4 CB
O3 #5 OC=C C19 #6 CB O4 #7 OC=O C20 #8 COO
O5 #9 O=CO H1 #10 HOCC C1 #11 CB H2 #12 HOCC
C2 #13 CB H3 #14 HC C3 #15 CB H4 #16 HC
C4 #17 CB H5 #18 HC C5 #19 CB H6 #20 HC
C6 #21 CB H7 #22 HC C7 #23 CR H8 #24 HC
C8 #25 CB H9 #26 HC C9 #27 CB H10 #28 HC
C10 #29 CB H11 #30 HC C11 #31 CB H12 #32 HC
C12 #33 CB C13 #34 CB C14 #35 CB C15 #36 CB
C16 #37 CB
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C17 #2 37 O2 #3 6 C18 #4 37
O3 #5 6 C19 #6 37 O4 #7 6 C20 #8 3
O5 #9 7 H1 #10 29 C1 #11 37 H2 #12 29
C2 #13 37 H3 #14 5 C3 #15 37 H4 #16 5
C4 #17 37 H5 #18 5 C5 #19 37 H6 #20 5
C6 #21 37 H7 #22 5 C7 #23 1 H8 #24 5
C8 #25 37 H9 #26 5 C9 #27 37 H10 #28 5
C10 #29 37 H11 #30 5 C11 #31 37 H12 #32 5
C12 #33 37 C13 #34 37 C14 #35 37 C15 #36 37
C16 #37 37
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C17 #2 0.000 O2 #3 0.000 C18 #4 0.000
O3 #5 0.000 C19 #6 0.000 O4 #7 0.000 C20 #8 0.000
O5 #9 0.000 H1 #10 0.000 C1 #11 0.000 H2 #12 0.000
C2 #13 0.000 H3 #14 0.000 C3 #15 0.000 H4 #16 0.000
C4 #17 0.000 H5 #18 0.000 C5 #19 0.000 H6 #20 0.000
C6 #21 0.000 H7 #22 0.000 C7 #23 0.000 H8 #24 0.000
C8 #25 0.000 H9 #26 0.000 C9 #27 0.000 H10 #28 0.000
C10 #29 0.000 H11 #30 0.000 C11 #31 0.000 H12 #32 0.000
C12 #33 0.000 C13 #34 0.000 C14 #35 0.000 C15 #36 0.000
C16 #37 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.532 C17 #2 -0.150 O2 #3 -0.532 C18 #4 -0.150
O3 #5 -0.165 C19 #6 -0.150 O4 #7 -0.430 C20 #8 0.634
O5 #9 -0.570 H1 #10 0.450 C1 #11 0.083 H2 #12 0.450
C2 #13 -0.150 H3 #14 0.150 C3 #15 0.083 H4 #16 0.150
C4 #17 -0.150 H5 #18 0.150 C5 #19 -0.150 H6 #20 0.150
C6 #21 -0.143 H7 #22 0.150 C7 #23 0.710 H8 #24 0.150
C8 #25 -0.143 H9 #26 0.150 C9 #27 -0.150 H10 #28 0.150
C10 #29 -0.150 H11 #30 0.150 C11 #31 0.083 H12 #32 0.150
C12 #33 -0.150 C13 #34 0.083 C14 #35 -0.143 C15 #36 0.086
C16 #37 -0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 48.34577
Bond Stretching 4.83716
Angle Bending 16.38218
Out-of-Plane Bending 0.02386
Stretch-Bend -0.07494
Bond Torsion
Rotatable Bonds 0.01194
Ring Bonds 3.40398
Total Torsion 3.41591
Nonbonded
vdW Repulsion 105.62737
vdW Attraction -53.86287
Net vdW 51.76451
Electrostatic -28.00291
RMS gradient = 2.87E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 H1 #10 6 29 0 0.971 0.973 -0.002 0.001 7.839
O1 #1 C3 #15 6 37 0 1.363 1.376 -0.013 0.069 5.614
C17 #2 C18 #4 37 37 0 1.405 1.374 0.031 0.368 5.573
C17 #2 H10 #28 37 5 0 1.088 1.084 0.004 0.006 5.306
C17 #2 C16 #37 37 37 0 1.395 1.374 0.021 0.172 5.573
O2 #3 H2 #12 6 29 0 0.971 0.973 -0.002 0.001 7.839
O2 #3 C11 #31 6 37 0 1.363 1.376 -0.013 0.069 5.614
C18 #4 C19 #6 37 37 0 1.399 1.374 0.025 0.234 5.573
C18 #4 H11 #30 37 5 0 1.088 1.084 0.004 0.007 5.306
O3 #5 C1 #11 6 37 0 1.374 1.376 -0.002 0.001 5.614
O3 #5 C13 #34 6 37 0 1.374 1.376 -0.002 0.002 5.614
C19 #6 H12 #32 37 5 0 1.087 1.084 0.003 0.003 5.306
C19 #6 C14 #35 37 37 0 1.388 1.374 0.014 0.078 5.573
O4 #7 C20 #8 6 3 0 1.365 1.355 0.010 0.039 5.801
O4 #7 C7 #23 6 1 0 1.455 1.418 0.037 0.453 5.047
C20 #8 O5 #9 3 7 0 1.214 1.222 -0.008 0.056 12.950
C20 #8 C15 #36 3 37 1 1.455 1.457 -0.002 0.001 4.488
C1 #11 C2 #13 37 37 0 1.398 1.374 0.024 0.219 5.573
C1 #11 C6 #21 37 37 0 1.400 1.374 0.026 0.255 5.573
C2 #13 H3 #14 37 5 0 1.085 1.084 0.001 0.001 5.306
C2 #13 C3 #15 37 37 0 1.389 1.374 0.015 0.091 5.573
C3 #15 C4 #17 37 37 0 1.388 1.374 0.014 0.081 5.573
H4 #16 C4 #17 5 37 0 1.087 1.084 0.003 0.003 5.306
C4 #17 C5 #19 37 37 0 1.396 1.374 0.022 0.188 5.573
H5 #18 C5 #19 5 37 0 1.088 1.084 0.004 0.006 5.306
C5 #19 C6 #21 37 37 0 1.407 1.374 0.033 0.420 5.573
H6 #20 C9 #27 5 37 0 1.088 1.084 0.004 0.007 5.306
C6 #21 C7 #23 37 1 0 1.517 1.486 0.031 0.313 4.957
H7 #22 C10 #29 5 37 0 1.086 1.084 0.002 0.001 5.306
C7 #23 C8 #25 1 37 0 1.517 1.486 0.031 0.325 4.957
C7 #23 C14 #35 1 37 0 1.497 1.486 0.011 0.046 4.957
H8 #24 C12 #33 5 37 0 1.086 1.084 0.002 0.002 5.306
C8 #25 C9 #27 37 37 0 1.408 1.374 0.034 0.444 5.573
C8 #25 C13 #34 37 37 0 1.399 1.374 0.025 0.246 5.573
H9 #26 C16 #37 5 37 0 1.086 1.084 0.002 0.001 5.306
C9 #27 C10 #29 37 37 0 1.397 1.374 0.023 0.206 5.573
C10 #29 C11 #31 37 37 0 1.390 1.374 0.016 0.094 5.573
C11 #31 C12 #33 37 37 0 1.389 1.374 0.015 0.082 5.573
C12 #33 C13 #34 37 37 0 1.396 1.374 0.022 0.189 5.573
C14 #35 C15 #36 37 37 0 1.380 1.374 0.006 0.015 5.573
C15 #36 C16 #37 37 37 0 1.384 1.374 0.010 0.041 5.573
TOTAL BOND STRAIN ENERGY = 4.8372
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
H1 O1 #1 C3 29 6 37 0 108.811 105.409 3.402 0.180 0.726
C18 C17 #2 H10 37 37 5 0 119.697 120.571 -0.874 0.009 0.563
C18 C17 #2 C16 37 37 37 0 120.401 119.977 0.424 0.003 0.669
H10 C17 #2 C16 5 37 37 0 119.902 120.571 -0.669 0.006 0.563
H2 O2 #3 C11 29 6 37 0 108.793 105.409 3.384 0.178 0.726
C17 C18 #4 C19 37 37 37 0 120.767 119.977 0.790 0.009 0.669
C17 C18 #4 H11 37 37 5 0 119.548 120.571 -1.023 0.013 0.563
C19 C18 #4 H11 37 37 5 0 119.685 120.571 -0.886 0.010 0.563
C1 O3 #5 C13 37 6 37 0 118.059 108.967 9.092 2.481 1.462
C18 C19 #6 H12 37 37 5 0 120.411 120.571 -0.160 0.000 0.563
C18 C19 #6 C14 37 37 37 0 118.381 119.977 -1.596 0.038 0.669
H12 C19 #6 C14 5 37 37 0 121.208 120.571 0.637 0.005 0.563
C20 O4 #7 C7 3 6 1 0 112.351 108.055 4.296 0.362 0.923
O4 C20 #8 O5 6 3 7 0 126.569 124.425 2.144 0.115 1.155
O4 C20 #8 C15 6 3 37 1 107.078 102.881 4.197 0.303 0.808
O5 C20 #8 C15 7 3 37 1 126.352 119.968 6.384 0.627 0.734
O3 C1 #11 C2 6 37 37 0 115.802 116.495 -0.693 0.010 0.968
O3 C1 #11 C6 6 37 37 0 123.161 116.495 6.666 0.899 0.968
C2 C1 #11 C6 37 37 37 0 121.036 119.977 1.059 0.016 0.669
C1 C2 #13 H3 37 37 5 0 119.374 120.571 -1.197 0.018 0.563
C1 C2 #13 C3 37 37 37 0 119.418 119.977 -0.559 0.005 0.669
H3 C2 #13 C3 5 37 37 0 121.206 120.571 0.635 0.005 0.563
O1 C3 #15 C2 6 37 37 0 121.513 116.495 5.018 0.516 0.968
O1 C3 #15 C4 6 37 37 0 117.764 116.495 1.269 0.034 0.968
C2 C3 #15 C4 37 37 37 0 120.723 119.977 0.746 0.008 0.669
C3 C4 #17 H4 37 37 5 0 120.008 120.571 -0.563 0.004 0.563
C3 C4 #17 C5 37 37 37 0 119.758 119.977 -0.219 0.001 0.669
H4 C4 #17 C5 5 37 37 0 120.234 120.571 -0.337 0.001 0.563
C4 C5 #19 H5 37 37 5 0 118.570 120.571 -2.001 0.050 0.563
C4 C5 #19 C6 37 37 37 0 120.619 119.977 0.642 0.006 0.669
H5 C5 #19 C6 5 37 37 0 120.810 120.571 0.239 0.001 0.563
C1 C6 #21 C5 37 37 37 0 118.441 119.977 -1.536 0.035 0.669
C1 C6 #21 C7 37 37 1 0 119.061 120.419 -1.358 0.033 0.803
C5 C6 #21 C7 37 37 1 0 122.454 120.419 2.035 0.072 0.803
O4 C7 #23 C6 6 1 37 0 108.640 107.978 0.662 0.008 0.878
O4 C7 #23 C8 6 1 37 0 108.500 107.978 0.522 0.005 0.878
O4 C7 #23 C14 6 1 37 0 102.533 107.978 -5.445 0.592 0.878
C6 C7 #23 C8 37 1 37 0 111.986 111.315 0.671 0.010 0.986
C6 C7 #23 C14 37 1 37 0 112.330 111.315 1.015 0.022 0.986
C8 C7 #23 C14 37 1 37 0 112.301 111.315 0.986 0.021 0.986
C7 C8 #25 C9 1 37 37 0 122.461 120.419 2.042 0.072 0.803
C7 C8 #25 C13 1 37 37 0 119.014 120.419 -1.405 0.035 0.803
C9 C8 #25 C13 37 37 37 0 118.483 119.977 -1.494 0.033 0.669
H6 C9 #27 C8 5 37 37 0 120.568 120.571 -0.003 0.000 0.563
H6 C9 #27 C10 5 37 37 0 118.635 120.571 -1.936 0.047 0.563
C8 C9 #27 C10 37 37 37 0 120.796 119.977 0.819 0.010 0.669
H7 C10 #29 C9 5 37 37 0 119.265 120.571 -1.306 0.021 0.563
H7 C10 #29 C11 5 37 37 0 121.303 120.571 0.732 0.007 0.563
C9 C10 #29 C11 37 37 37 0 119.431 119.977 -0.546 0.004 0.669
O2 C11 #31 C10 6 37 37 0 121.416 116.495 4.921 0.496 0.968
O2 C11 #31 C12 6 37 37 0 117.818 116.495 1.323 0.037 0.968
C10 C11 #31 C12 37 37 37 0 120.766 119.977 0.789 0.009 0.669
H8 C12 #33 C11 5 37 37 0 119.933 120.571 -0.638 0.005 0.563
H8 C12 #33 C13 5 37 37 0 120.356 120.571 -0.215 0.001 0.563
C11 C12 #33 C13 37 37 37 0 119.708 119.977 -0.269 0.001 0.669
O3 C13 #34 C8 6 37 37 0 123.227 116.495 6.732 0.916 0.968
O3 C13 #34 C12 6 37 37 0 115.964 116.495 -0.531 0.006 0.968
C8 C13 #34 C12 37 37 37 0 120.808 119.977 0.831 0.010 0.669
C19 C14 #35 C7 37 37 1 0 130.738 120.419 10.319 1.740 0.803
C19 C14 #35 C15 37 37 37 0 120.134 119.977 0.157 0.000 0.669
C7 C14 #35 C15 1 37 37 0 109.128 120.419 -11.291 2.421 0.803
C20 C15 #36 C14 3 37 37 1 108.910 114.475 -5.565 0.563 0.798
C20 C15 #36 C16 3 37 37 1 128.308 114.475 13.833 3.024 0.798
C14 C15 #36 C16 37 37 37 0 122.782 119.977 2.805 0.113 0.669
C17 C16 #37 H9 37 37 5 0 121.430 120.571 0.859 0.009 0.563
C17 C16 #37 C15 37 37 37 0 117.535 119.977 -2.442 0.089 0.669
H9 C16 #37 C15 5 37 37 0 121.035 120.571 0.464 0.003 0.563
TOTAL ANGLE STRAIN ENERGY = 16.3822
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
H1 O1 #1 C3 29 6 37 0 108.811 3.402 -0.002 -0.002 0.130
C3 O1 #1 H1 37 6 29 0 108.811 3.402 -0.013 -0.027 0.241
C18 C17 #2 H10 37 37 5 0 119.697 -0.874 0.031 -0.017 0.250
H10 C17 #2 C18 5 37 37 0 119.697 -0.874 0.004 -0.002 0.279
C18 C17 #2 C16 37 37 37 0 120.401 0.424 0.031 -0.014 -0.411
C16 C17 #2 C18 37 37 37 0 120.401 0.424 0.021 -0.009 -0.411
H10 C17 #2 C16 5 37 37 0 119.902 -0.669 0.004 -0.002 0.279
C16 C17 #2 H10 37 37 5 0 119.902 -0.669 0.021 -0.009 0.250
H2 O2 #3 C11 29 6 37 0 108.793 3.384 -0.002 -0.002 0.130
C11 O2 #3 H2 37 6 29 0 108.793 3.384 -0.013 -0.026 0.241
C17 C18 #4 C19 37 37 37 0 120.767 0.790 0.031 -0.025 -0.411
C19 C18 #4 C17 37 37 37 0 120.767 0.790 0.025 -0.020 -0.411
C17 C18 #4 H11 37 37 5 0 119.548 -1.023 0.031 -0.020 0.250
H11 C18 #4 C17 5 37 37 0 119.548 -1.023 0.004 -0.003 0.279
C19 C18 #4 H11 37 37 5 0 119.685 -0.886 0.025 -0.014 0.250
H11 C18 #4 C19 5 37 37 0 119.685 -0.886 0.004 -0.003 0.279
C1 O3 #5 C13 37 6 37 0 118.059 9.092 -0.002 -0.011 0.300
C13 O3 #5 C1 37 6 37 0 118.059 9.092 -0.002 -0.014 0.300
C18 C19 #6 H12 37 37 5 0 120.411 -0.160 0.025 -0.002 0.250
H12 C19 #6 C18 5 37 37 0 120.411 -0.160 0.003 0.000 0.279
C18 C19 #6 C14 37 37 37 0 118.381 -1.596 0.025 0.041 -0.411
C14 C19 #6 C18 37 37 37 0 118.381 -1.596 0.014 0.023 -0.411
H12 C19 #6 C14 5 37 37 0 121.208 0.637 0.003 0.001 0.279
C14 C19 #6 H12 37 37 5 0 121.208 0.637 0.014 0.006 0.250
C20 O4 #7 C7 3 6 1 0 112.351 4.296 0.010 0.026 0.252
C7 O4 #7 C20 1 6 3 0 112.351 4.296 0.037 -0.060 -0.153
O4 C20 #8 O5 6 3 7 0 126.569 2.144 0.010 0.026 0.494
O5 C20 #8 O4 7 3 6 0 126.569 2.144 -0.008 -0.024 0.578
O4 C20 #8 C15 6 3 37 2 107.078 4.197 0.010 0.036 0.350
C15 C20 #8 O4 37 3 6 2 107.078 4.197 -0.002 -0.004 0.175
O5 C20 #8 C15 7 3 37 2 126.352 6.384 -0.008 -0.087 0.707
C15 C20 #8 O5 37 3 7 2 126.352 6.384 -0.002 0.000 0.007
O3 C1 #11 C2 6 37 37 0 115.802 -0.693 -0.002 0.002 0.830
C2 C1 #11 O3 37 37 6 0 115.802 -0.693 0.024 -0.014 0.339
O3 C1 #11 C6 6 37 37 0 123.161 6.666 -0.002 -0.021 0.830
C6 C1 #11 O3 37 37 6 0 123.161 6.666 0.026 0.147 0.339
C2 C1 #11 C6 37 37 37 0 121.036 1.059 0.024 -0.026 -0.411
C6 C1 #11 C2 37 37 37 0 121.036 1.059 0.026 -0.028 -0.411
C1 C2 #13 H3 37 37 5 0 119.374 -1.197 0.024 -0.018 0.250
H3 C2 #13 C1 5 37 37 0 119.374 -1.197 0.001 -0.001 0.279
C1 C2 #13 C3 37 37 37 0 119.418 -0.559 0.024 0.014 -0.411
C3 C2 #13 C1 37 37 37 0 119.418 -0.559 0.015 0.009 -0.411
H3 C2 #13 C3 5 37 37 0 121.206 0.635 0.001 0.001 0.279
C3 C2 #13 H3 37 37 5 0 121.206 0.635 0.015 0.006 0.250
O1 C3 #15 C2 6 37 37 0 121.513 5.018 -0.013 -0.135 0.830
C2 C3 #15 O1 37 37 6 0 121.513 5.018 0.015 0.065 0.339
O1 C3 #15 C4 6 37 37 0 117.764 1.269 -0.013 -0.034 0.830
C4 C3 #15 O1 37 37 6 0 117.764 1.269 0.014 0.016 0.339
C2 C3 #15 C4 37 37 37 0 120.723 0.746 0.015 -0.012 -0.411
C4 C3 #15 C2 37 37 37 0 120.723 0.746 0.014 -0.011 -0.411
C3 C4 #17 H4 37 37 5 0 120.008 -0.563 0.014 -0.005 0.250
H4 C4 #17 C3 5 37 37 0 120.008 -0.563 0.003 -0.001 0.279
C3 C4 #17 C5 37 37 37 0 119.758 -0.219 0.014 0.003 -0.411
C5 C4 #17 C3 37 37 37 0 119.758 -0.219 0.022 0.005 -0.411
H4 C4 #17 C5 5 37 37 0 120.234 -0.337 0.003 -0.001 0.279
C5 C4 #17 H4 37 37 5 0 120.234 -0.337 0.022 -0.005 0.250
C4 C5 #19 H5 37 37 5 0 118.570 -2.001 0.022 -0.028 0.250
H5 C5 #19 C4 5 37 37 0 118.570 -2.001 0.004 -0.006 0.279
C4 C5 #19 C6 37 37 37 0 120.619 0.642 0.022 -0.015 -0.411
C6 C5 #19 C4 37 37 37 0 120.619 0.642 0.033 -0.022 -0.411
H5 C5 #19 C6 5 37 37 0 120.810 0.239 0.004 0.001 0.279
C6 C5 #19 H5 37 37 5 0 120.810 0.239 0.033 0.005 0.250
C1 C6 #21 C5 37 37 37 0 118.441 -1.536 0.026 0.041 -0.411
C5 C6 #21 C1 37 37 37 0 118.441 -1.536 0.033 0.053 -0.411
C1 C6 #21 C7 37 37 1 0 119.061 -1.358 0.026 -0.027 0.311
C7 C6 #21 C1 1 37 37 0 119.061 -1.358 0.031 -0.050 0.485
C5 C6 #21 C7 37 37 1 0 122.454 2.035 0.033 0.053 0.311
C7 C6 #21 C5 1 37 37 0 122.454 2.035 0.031 0.076 0.485
O4 C7 #23 C6 6 1 37 0 108.640 0.662 0.037 0.019 0.310
C6 C7 #23 O4 37 1 6 0 108.640 0.662 0.031 0.008 0.160
O4 C7 #23 C8 6 1 37 0 108.500 0.522 0.037 0.015 0.310
C8 C7 #23 O4 37 1 6 0 108.500 0.522 0.031 0.007 0.160
O4 C7 #23 C14 6 1 37 0 102.533 -5.445 0.037 -0.155 0.310
C14 C7 #23 O4 37 1 6 0 102.533 -5.445 0.011 -0.025 0.160
C6 C7 #23 C8 37 1 37 0 111.986 0.671 0.031 0.015 0.300
C8 C7 #23 C6 37 1 37 0 111.986 0.671 0.031 0.016 0.300
C6 C7 #23 C14 37 1 37 0 112.330 1.015 0.031 0.023 0.300
C14 C7 #23 C6 37 1 37 0 112.330 1.015 0.011 0.009 0.300
C8 C7 #23 C14 37 1 37 0 112.301 0.986 0.031 0.023 0.300
C14 C7 #23 C8 37 1 37 0 112.301 0.986 0.011 0.009 0.300
C7 C8 #25 C9 1 37 37 0 122.461 2.042 0.031 0.077 0.485
C9 C8 #25 C7 37 37 1 0 122.461 2.042 0.034 0.055 0.311
C7 C8 #25 C13 1 37 37 0 119.014 -1.405 0.031 -0.053 0.485
C13 C8 #25 C7 37 37 1 0 119.014 -1.405 0.025 -0.028 0.311
C9 C8 #25 C13 37 37 37 0 118.483 -1.494 0.034 0.053 -0.411
C13 C8 #25 C9 37 37 37 0 118.483 -1.494 0.025 0.039 -0.411
H6 C9 #27 C8 5 37 37 0 120.568 -0.003 0.004 0.000 0.279
C8 C9 #27 H6 37 37 5 0 120.568 -0.003 0.034 0.000 0.250
H6 C9 #27 C10 5 37 37 0 118.635 -1.936 0.004 -0.006 0.279
C10 C9 #27 H6 37 37 5 0 118.635 -1.936 0.023 -0.028 0.250
C8 C9 #27 C10 37 37 37 0 120.796 0.819 0.034 -0.029 -0.411
C10 C9 #27 C8 37 37 37 0 120.796 0.819 0.023 -0.020 -0.411
H7 C10 #29 C9 5 37 37 0 119.265 -1.306 0.002 -0.002 0.279
C9 C10 #29 H7 37 37 5 0 119.265 -1.306 0.023 -0.019 0.250
H7 C10 #29 C11 5 37 37 0 121.303 0.732 0.002 0.001 0.279
C11 C10 #29 H7 37 37 5 0 121.303 0.732 0.016 0.007 0.250
C9 C10 #29 C11 37 37 37 0 119.431 -0.546 0.023 0.013 -0.411
C11 C10 #29 C9 37 37 37 0 119.431 -0.546 0.016 0.009 -0.411
O2 C11 #31 C10 6 37 37 0 121.416 4.921 -0.013 -0.132 0.830
C10 C11 #31 O2 37 37 6 0 121.416 4.921 0.016 0.065 0.339
O2 C11 #31 C12 6 37 37 0 117.818 1.323 -0.013 -0.036 0.830
C12 C11 #31 O2 37 37 6 0 117.818 1.323 0.015 0.016 0.339
C10 C11 #31 C12 37 37 37 0 120.766 0.789 0.016 -0.013 -0.411
C12 C11 #31 C10 37 37 37 0 120.766 0.789 0.015 -0.012 -0.411
H8 C12 #33 C11 5 37 37 0 119.933 -0.638 0.002 -0.001 0.279
C11 C12 #33 H8 37 37 5 0 119.933 -0.638 0.015 -0.006 0.250
H8 C12 #33 C13 5 37 37 0 120.356 -0.215 0.002 0.000 0.279
C13 C12 #33 H8 37 37 5 0 120.356 -0.215 0.022 -0.003 0.250
C11 C12 #33 C13 37 37 37 0 119.708 -0.269 0.015 0.004 -0.411
C13 C12 #33 C11 37 37 37 0 119.708 -0.269 0.022 0.006 -0.411
O3 C13 #34 C8 6 37 37 0 123.227 6.732 -0.002 -0.030 0.830
C8 C13 #34 O3 37 37 6 0 123.227 6.732 0.025 0.146 0.339
O3 C13 #34 C12 6 37 37 0 115.964 -0.531 -0.002 0.002 0.830
C12 C13 #34 O3 37 37 6 0 115.964 -0.531 0.022 -0.010 0.339
C8 C13 #34 C12 37 37 37 0 120.808 0.831 0.025 -0.022 -0.411
C12 C13 #34 C8 37 37 37 0 120.808 0.831 0.022 -0.019 -0.411
C19 C14 #35 C7 37 37 1 0 130.738 10.319 0.014 0.114 0.311
C7 C14 #35 C19 1 37 37 0 130.738 10.319 0.011 0.144 0.485
C19 C14 #35 C15 37 37 37 0 120.134 0.157 0.014 -0.002 -0.411
C15 C14 #35 C19 37 37 37 0 120.134 0.157 0.006 -0.001 -0.411
C7 C14 #35 C15 1 37 37 0 109.128 -11.291 0.011 -0.157 0.485
C15 C14 #35 C7 37 37 1 0 109.128 -11.291 0.006 -0.055 0.311
C20 C15 #36 C14 3 37 37 1 108.910 -5.565 -0.002 0.005 0.179
C14 C15 #36 C20 37 37 3 1 108.910 -5.565 0.006 -0.019 0.217
C20 C15 #36 C16 3 37 37 1 128.308 13.833 -0.002 -0.013 0.179
C16 C15 #36 C20 37 37 3 1 128.308 13.833 0.010 0.077 0.217
C14 C15 #36 C16 37 37 37 0 122.782 2.805 0.006 -0.018 -0.411
C16 C15 #36 C14 37 37 37 0 122.782 2.805 0.010 -0.029 -0.411
C17 C16 #37 H9 37 37 5 0 121.430 0.859 0.021 0.011 0.250
H9 C16 #37 C17 5 37 37 0 121.430 0.859 0.002 0.001 0.279
C17 C16 #37 C15 37 37 37 0 117.535 -2.442 0.021 0.053 -0.411
C15 C16 #37 C17 37 37 37 0 117.535 -2.442 0.010 0.026 -0.411
H9 C16 #37 C15 5 37 37 0 121.035 0.464 0.002 0.000 0.279
C15 C16 #37 H9 37 37 5 0 121.035 0.464 0.010 0.003 0.250
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0749
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C18 C17 H10 C16 #37 37 37 5 37 0.000 0.000 0.015
C18 C17 C16 H10 #28 37 37 37 5 0.000 0.000 0.015
H10 C17 C16 C18 #4 5 37 37 37 0.000 0.000 0.015
C17 C18 C19 H11 #30 37 37 37 5 0.000 0.000 0.015
C17 C18 H11 C19 #6 37 37 5 37 0.000 0.000 0.015
C19 C18 H11 C17 #2 37 37 5 37 0.000 0.000 0.015
C18 C19 H12 C14 #35 37 37 5 37 0.000 0.000 0.015
C18 C19 C14 H12 #32 37 37 37 5 0.000 0.000 0.015
H12 C19 C14 C18 #4 5 37 37 37 0.000 0.000 0.015
O4 C20 O5 C15 #36 6 3 7 37 -0.266 0.000 0.127
O4 C20 C15 O5 #9 6 3 37 7 0.224 0.000 0.127
O5 C20 C15 O4 #7 7 3 37 6 -0.266 0.000 0.127
O3 C1 C2 C6 #21 6 37 37 37 0.341 0.000 0.048
O3 C1 C6 C2 #13 6 37 37 37 -0.367 0.000 0.048
C2 C1 C6 O3 #5 37 37 37 6 0.358 0.000 0.048
C1 C2 H3 C3 #15 37 37 5 37 -0.357 0.000 0.015
C1 C2 C3 H3 #14 37 37 37 5 0.357 0.000 0.015
H3 C2 C3 C1 #11 5 37 37 37 -0.364 0.000 0.015
O1 C3 C2 C4 #17 6 37 37 37 0.000 0.000 0.048
O1 C3 C4 C2 #13 6 37 37 37 0.000 0.000 0.048
C2 C3 C4 O1 #1 37 37 37 6 0.000 0.000 0.048
C3 C4 H4 C5 #19 37 37 5 37 0.084 0.000 0.015
C3 C4 C5 H4 #16 37 37 37 5 -0.084 0.000 0.015
H4 C4 C5 C3 #15 5 37 37 37 0.084 0.000 0.015
C4 C5 H5 C6 #21 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #18 37 37 37 5 0.000 0.000 0.015
H5 C5 C6 C4 #17 5 37 37 37 0.000 0.000 0.015
C1 C6 C5 C7 #23 37 37 37 1 2.050 0.004 0.040
C1 C6 C7 C5 #19 37 37 1 37 -2.062 0.004 0.040
C5 C6 C7 C1 #11 37 37 1 37 2.136 0.004 0.040
C7 C8 C9 C13 #34 1 37 37 37 2.078 0.004 0.040
C7 C8 C13 C9 #27 1 37 37 37 -2.005 0.004 0.040
C9 C8 C13 C7 #23 37 37 37 1 1.995 0.003 0.040
H6 C9 C8 C10 #29 5 37 37 37 0.000 0.000 0.015
H6 C9 C10 C8 #25 5 37 37 37 0.000 0.000 0.015
C8 C9 C10 H6 #20 37 37 37 5 0.000 0.000 0.015
H7 C10 C9 C11 #31 5 37 37 37 -0.178 0.000 0.015
H7 C10 C11 C9 #27 5 37 37 37 0.182 0.000 0.015
C9 C10 C11 H7 #22 37 37 37 5 -0.178 0.000 0.015
O2 C11 C10 C12 #33 6 37 37 37 0.061 0.000 0.048
O2 C11 C12 C10 #29 6 37 37 37 -0.059 0.000 0.048
C10 C11 C12 O2 #3 37 37 37 6 0.060 0.000 0.048
H8 C12 C11 C13 #34 5 37 37 37 0.502 0.000 0.015
H8 C12 C13 C11 #31 5 37 37 37 -0.505 0.000 0.015
C11 C12 C13 H8 #24 37 37 37 5 0.501 0.000 0.015
O3 C13 C8 C12 #33 6 37 37 37 0.298 0.000 0.048
O3 C13 C12 C8 #25 6 37 37 37 -0.278 0.000 0.048
C8 C13 C12 O3 #5 37 37 37 6 0.291 0.000 0.048
C19 C14 C7 C15 #36 37 37 1 37 0.000 0.000 0.040
C19 C14 C15 C7 #23 37 37 37 1 0.000 0.000 0.040
C7 C14 C15 C19 #6 1 37 37 37 0.000 0.000 0.040
C20 C15 C14 C16 #37 3 37 37 37 0.076 0.000 0.027
C20 C15 C16 C14 #35 3 37 37 37 -0.092 0.000 0.027
C14 C15 C16 C20 #8 37 37 37 3 0.086 0.000 0.027
C17 C16 H9 C15 #36 37 37 5 37 0.000 0.000 0.015
C17 C16 C15 H9 #26 37 37 37 5 0.000 0.000 0.015
H9 C16 C15 C17 #2 5 37 37 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0239
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C3 #15 C2 #13 C1 6 37 37 37 0 -179.753 0.000 0.000 7.000 0.000
O1 C3 #15 C2 #13 H3 6 37 37 5 0 -0.171 0.000 0.000 7.000 0.000
O1 C3 #15 C4 #17 H4 6 37 37 5 0 0.114 0.000 0.000 7.000 0.000
O1 C3 #15 C4 #17 C5 6 37 37 37 0 -179.789 0.000 0.000 7.000 0.000
C17 C18 #4 C19 #6 H12 37 37 37 5 0 179.960 0.000 0.000 7.000 0.000
C17 C18 #4 C19 #6 C14 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C17 C16 #37 C15 #36 C20 37 37 37 3 0 179.901 0.000 0.000 7.000 0.000
C17 C16 #37 C15 #36 C14 37 37 37 37 0 0.011 0.000 0.000 7.000 0.000
O2 C11 #31 C10 #29 H7 6 37 37 5 0 -0.068 0.000 0.000 7.000 0.000
O2 C11 #31 C10 #29 C9 6 37 37 37 0 179.723 0.000 0.000 7.000 0.000
O2 C11 #31 C12 #33 H8 6 37 37 5 0 0.240 0.000 0.000 7.000 0.000
O2 C11 #31 C12 #33 C13 6 37 37 37 0 179.662 0.000 0.000 7.000 0.000
C18 C17 #2 C16 #37 H9 37 37 37 5 0 -179.988 0.000 0.000 7.000 0.000
C18 C17 #2 C16 #37 C15 37 37 37 37 0 -0.019 0.000 0.000 7.000 0.000
C18 C19 #6 C14 #35 C7 37 37 37 1 0 179.976 0.000 0.000 7.000 0.000
C18 C19 #6 C14 #35 C15 37 37 37 37 0 -0.011 0.000 0.000 7.000 0.000
O3 C1 #11 C2 #13 H3 6 37 37 5 0 0.105 0.000 0.000 7.000 0.000
O3 C1 #11 C2 #13 C3 6 37 37 37 0 179.695 0.000 0.000 7.000 0.000
O3 C1 #11 C6 #21 C5 6 37 37 37 0 -179.711 0.000 0.000 7.000 0.000
O3 C1 #11 C6 #21 C7 6 37 37 1 0 2.634 0.015 0.000 7.000 0.000
O3 C13 #34 C8 #25 C7 6 37 37 1 0 -2.831 0.017 0.000 7.000 0.000
O3 C13 #34 C8 #25 C9 6 37 37 37 0 179.450 0.001 0.000 7.000 0.000
O3 C13 #34 C12 #33 H8 6 37 37 5 0 0.000 0.000 0.000 7.000 0.000
O3 C13 #34 C12 #33 C11 6 37 37 37 0 -179.419 0.001 0.000 7.000 0.000
C19 C18 #4 C17 #2 H10 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000
C19 C18 #4 C17 #2 C16 37 37 37 37 0 0.012 0.000 0.000 7.000 0.000
C19 C14 #35 C7 #23 O4 37 37 1 6 0 179.981 0.000 0.000 0.000 0.150
C19 C14 #35 C7 #23 C6 37 37 1 37 0 -63.578 0.002 0.000 0.000 0.200
C19 C14 #35 C7 #23 C8 37 37 1 37 0 63.717 0.002 0.000 0.000 0.200
C19 C14 #35 C15 #36 C20 37 37 37 3 0 -179.905 0.000 0.000 7.000 0.000
C19 C14 #35 C15 #36 C16 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
O4 C20 #8 C15 #36 C14 6 3 37 37 1 -0.142 0.000 0.000 1.743 0.000
O4 C20 #8 C15 #36 C16 6 3 37 37 1 179.955 0.000 0.000 1.743 0.000
O4 C7 #23 C6 #21 C1 6 1 37 37 0 -139.977 0.113 0.000 0.000 0.150
O4 C7 #23 C6 #21 C5 6 1 37 37 0 42.467 0.029 0.000 0.000 0.150
O4 C7 #23 C8 #25 C9 6 1 37 37 0 -42.225 0.030 0.000 0.000 0.150
O4 C7 #23 C8 #25 C13 6 1 37 37 0 140.151 0.112 0.000 0.000 0.150
O4 C7 #23 C14 #35 C15 6 1 37 37 5 -0.030 0.000 0.000 0.000 0.000
C20 O4 #7 C7 #23 C6 3 6 1 37 0 -119.123 0.200 0.000 0.000 0.200
C20 O4 #7 C7 #23 C8 3 6 1 37 0 118.905 0.200 0.000 0.000 0.200
C20 O4 #7 C7 #23 C14 3 6 1 37 5 -0.061 0.400 0.000 -0.200 0.400
C20 C15 #36 C14 #35 C7 3 37 37 1 5 0.105 0.000 0.000 6.000 0.000
C20 C15 #36 C16 #37 H9 3 37 37 5 0 -0.129 0.000 0.000 7.000 0.000
O5 C20 #8 O4 #7 C7 7 3 6 1 0 -179.596 0.000 0.682 7.184 -0.935
O5 C20 #8 C15 #36 C14 7 3 37 37 1 179.580 0.000 0.000 2.256 0.000
O5 C20 #8 C15 #36 C16 7 3 37 37 1 -0.323 0.000 0.000 2.256 0.000
H1 O1 #1 C3 #15 C2 29 6 37 37 0 1.893 0.003 0.000 2.801 0.000
H1 O1 #1 C3 #15 C4 29 6 37 37 0 -178.074 0.003 0.000 2.801 0.000
C1 O3 #5 C13 #34 C8 37 6 37 37 0 -16.455 0.257 0.000 3.200 0.000
C1 O3 #5 C13 #34 C12 37 6 37 37 0 163.876 0.247 0.000 3.200 0.000
C1 C2 #13 C3 #15 C4 37 37 37 37 0 0.212 0.000 0.000 7.000 0.000
C1 C6 #21 C5 #19 C4 37 37 37 37 0 -0.252 0.000 0.000 7.000 0.000
C1 C6 #21 C5 #19 H5 37 37 37 5 0 179.806 0.000 0.000 7.000 0.000
C1 C6 #21 C7 #23 C8 37 37 1 37 0 -20.154 0.149 0.000 0.000 0.200
C1 C6 #21 C7 #23 C14 37 37 1 37 0 107.309 0.179 0.000 0.000 0.200
H2 O2 #3 C11 #31 C10 29 6 37 37 0 1.796 0.003 0.000 2.801 0.000
H2 O2 #3 C11 #31 C12 29 6 37 37 0 -178.135 0.003 0.000 2.801 0.000
C2 C1 #11 O3 #5 C13 37 37 6 37 0 -163.850 0.248 0.000 3.200 0.000
C2 C1 #11 C6 #21 C5 37 37 37 37 0 0.717 0.001 0.000 7.000 0.000
C2 C1 #11 C6 #21 C7 37 37 37 1 0 -176.938 0.020 0.000 7.000 0.000
C2 C3 #15 C4 #17 H4 37 37 37 5 0 -179.853 0.000 0.000 7.000 0.000
C2 C3 #15 C4 #17 C5 37 37 37 37 0 0.244 0.000 0.000 7.000 0.000
H3 C2 #13 C1 #11 C6 5 37 37 37 0 179.708 0.000 0.000 7.000 0.000
H3 C2 #13 C3 #15 C4 5 37 37 37 0 179.795 0.000 0.000 7.000 0.000
C3 C2 #13 C1 #11 C6 37 37 37 37 0 -0.702 0.001 0.000 7.000 0.000
C3 C4 #17 C5 #19 H5 37 37 37 5 0 179.721 0.000 0.000 7.000 0.000
C3 C4 #17 C5 #19 C6 37 37 37 37 0 -0.222 0.000 0.000 7.000 0.000
H4 C4 #17 C5 #19 H5 5 37 37 5 0 -0.182 0.000 0.000 7.000 0.000
H4 C4 #17 C5 #19 C6 5 37 37 37 0 179.875 0.000 0.000 7.000 0.000
C4 C5 #19 C6 #21 C7 37 37 37 1 0 177.319 0.015 0.000 7.000 0.000
H5 C5 #19 C6 #21 C7 5 37 37 1 0 -2.623 0.015 0.000 7.000 0.000
C5 C6 #21 C7 #23 C8 37 37 1 37 0 162.290 0.040 0.000 0.000 0.200
C5 C6 #21 C7 #23 C14 37 37 1 37 0 -70.247 0.014 0.000 0.000 0.200
H6 C9 #27 C8 #25 C7 5 37 37 1 0 2.614 0.015 0.000 7.000 0.000
H6 C9 #27 C8 #25 C13 5 37 37 37 0 -179.750 0.000 0.000 7.000 0.000
H6 C9 #27 C10 #29 H7 5 37 37 5 0 0.161 0.000 0.000 7.000 0.000
H6 C9 #27 C10 #29 C11 5 37 37 37 0 -179.635 0.000 0.000 7.000 0.000
C6 C1 #11 O3 #5 C13 37 37 6 37 0 16.557 0.260 0.000 3.200 0.000
C6 C7 #23 C8 #25 C9 37 1 37 37 0 -162.130 0.041 0.000 0.000 0.200
C6 C7 #23 C8 #25 C13 37 1 37 37 0 20.246 0.149 0.000 0.000 0.200
C6 C7 #23 C14 #35 C15 37 1 37 37 0 116.411 0.198 0.000 0.000 0.200
H7 C10 #29 C9 #27 C8 5 37 37 37 0 -179.861 0.000 0.000 7.000 0.000
H7 C10 #29 C11 #31 C12 5 37 37 37 0 179.861 0.000 0.000 7.000 0.000
C7 O4 #7 C20 #8 C15 1 6 3 37 2 0.125 0.000 0.000 5.500 0.000
C7 C8 #25 C9 #27 C10 1 37 37 37 0 -177.364 0.015 0.000 7.000 0.000
C7 C8 #25 C13 #34 C12 1 37 37 37 0 176.821 0.022 0.000 7.000 0.000
C7 C14 #35 C19 #6 H12 1 37 37 5 0 0.020 0.000 0.000 7.000 0.000
C7 C14 #35 C15 #36 C16 1 37 37 37 0 -179.986 0.000 0.000 7.000 0.000
H8 C12 #33 C11 #31 C10 5 37 37 37 0 -179.691 0.000 0.000 7.000 0.000
H8 C12 #33 C13 #34 C8 5 37 37 37 0 -179.676 0.000 0.000 7.000 0.000
C8 C7 #23 C14 #35 C15 37 1 37 37 0 -116.294 0.198 0.000 0.000 0.200
C8 C9 #27 C10 #29 C11 37 37 37 37 0 0.344 0.000 0.000 7.000 0.000
C8 C13 #34 C12 #33 C11 37 37 37 37 0 0.905 0.002 0.000 7.000 0.000
H9 C16 #37 C17 #2 H10 5 37 37 5 0 -0.027 0.000 0.000 7.000 0.000
H9 C16 #37 C15 #36 C14 5 37 37 37 0 179.981 0.000 0.000 7.000 0.000
C9 C8 #25 C7 #23 C14 37 37 1 37 0 70.392 0.014 0.000 0.000 0.200
C9 C8 #25 C13 #34 C12 37 37 37 37 0 -0.897 0.002 0.000 7.000 0.000
C9 C10 #29 C11 #31 C12 37 37 37 37 0 -0.347 0.000 0.000 7.000 0.000
H10 C17 #2 C18 #4 H11 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000
H10 C17 #2 C16 #37 C15 5 37 37 37 0 179.943 0.000 0.000 7.000 0.000
C10 C9 #27 C8 #25 C13 37 37 37 37 0 0.272 0.000 0.000 7.000 0.000
C10 C11 #31 C12 #33 C13 37 37 37 37 0 -0.270 0.000 0.000 7.000 0.000
H11 C18 #4 C17 #2 C16 5 37 37 37 0 179.949 0.000 0.000 7.000 0.000
H11 C18 #4 C19 #6 H12 5 37 37 5 0 0.023 0.000 0.000 7.000 0.000
H11 C18 #4 C19 #6 C14 5 37 37 37 0 -179.934 0.000 0.000 7.000 0.000
H12 C19 #6 C14 #35 C15 5 37 37 37 0 -179.968 0.000 0.000 7.000 0.000
C13 C8 #25 C7 #23 C14 37 37 1 37 0 -107.232 0.178 0.000 0.000 0.200
TOTAL TORSION STRAIN ENERGY = 3.4159
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
23.774 51.765 105.627 -53.863 -28.003 0.012
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C19 #6 O3 #5 4.015 -0.062 0.048 -0.110 2.022 3.936 0.063
O4 #7 O3 #5 4.122 -0.047 0.011 -0.058 5.647 3.558 0.076
O4 #7 C19 #6 3.675 -0.047 0.149 -0.196 4.313 3.936 0.063
C20 #8 C17 #2 3.775 -0.042 0.186 -0.228 -6.191 4.095 0.067
C20 #8 C18 #4 4.185 -0.065 0.051 -0.116 -7.454 4.095 0.067
C20 #8 C19 #6 3.624 0.008 0.304 -0.297 -6.444 4.095 0.067
O5 #9 C17 #2 4.406 -0.043 0.013 -0.056 6.372 3.916 0.061
C1 #11 O1 #1 3.666 -0.046 0.153 -0.199 -2.944 3.936 0.063
C1 #11 C19 #6 3.855 -0.040 0.195 -0.235 -1.052 4.193 0.068
C1 #11 O4 #7 3.614 -0.036 0.182 -0.219 -2.411 3.936 0.063
C1 #11 C20 #8 4.691 -0.043 0.011 -0.055 3.662 4.095 0.067
C2 #13 H1 #10 2.417 0.943 1.513 -0.571 -6.813 3.403 0.031
H3 #14 O1 #1 2.674 0.191 0.481 -0.290 -7.302 3.325 0.035
H3 #14 O3 #5 2.545 0.416 0.815 -0.399 -2.375 3.325 0.035
H3 #14 H1 #10 2.268 0.095 0.259 -0.163 9.671 2.792 0.021
C3 #15 O3 #5 3.628 -0.039 0.174 -0.213 -0.922 3.936 0.063
H4 #16 O1 #1 2.581 0.340 0.705 -0.365 -7.562 3.325 0.035
H4 #16 C1 #11 3.872 -0.024 0.019 -0.043 1.048 3.793 0.025
H4 #16 C2 #13 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
C4 #17 O3 #5 4.158 -0.057 0.031 -0.088 1.953 3.936 0.063
C4 #17 O4 #7 4.249 -0.053 0.023 -0.076 4.982 3.936 0.063
C4 #17 H1 #10 3.164 -0.022 0.078 -0.101 -5.231 3.403 0.031
C4 #17 C1 #11 2.785 4.091 5.982 -1.892 -1.087 4.193 0.068
C4 #17 H3 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #18 O4 #7 2.673 0.192 0.483 -0.291 -7.865 3.325 0.035
H5 #18 C20 #8 3.014 0.080 0.265 -0.185 10.304 3.633 0.027
H5 #18 C1 #11 3.408 -0.005 0.093 -0.099 0.891 3.793 0.025
H5 #18 C2 #13 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H5 #18 C3 #15 3.385 -0.002 0.101 -0.103 0.897 3.793 0.025
H5 #18 H4 #16 2.464 0.063 0.208 -0.145 2.229 2.970 0.022
C5 #19 O1 #1 3.637 -0.041 0.169 -0.210 5.396 3.936 0.063
C5 #19 O3 #5 3.697 -0.051 0.138 -0.189 1.645 3.936 0.063
C5 #19 C19 #6 3.977 -0.059 0.132 -0.192 1.856 4.193 0.068
C5 #19 O4 #7 2.896 1.247 2.160 -0.913 5.453 3.936 0.063
C5 #19 C20 #8 3.587 0.027 0.344 -0.317 -8.679 4.095 0.067
C5 #19 O5 #9 4.452 -0.041 0.011 -0.052 6.306 3.916 0.061
C5 #19 C2 #13 2.791 4.009 5.876 -1.867 1.972 4.193 0.068
C5 #19 H3 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #20 O4 #7 2.664 0.204 0.501 -0.297 -7.891 3.325 0.035
H6 #20 C20 #8 3.002 0.088 0.278 -0.190 10.344 3.633 0.027
C6 #21 O1 #1 4.165 -0.056 0.030 -0.087 6.020 3.936 0.063
C6 #21 C18 #4 4.526 -0.057 0.025 -0.082 1.562 4.193 0.068
C6 #21 C19 #6 3.262 0.633 1.324 -0.691 1.619 4.193 0.068
C6 #21 C20 #8 3.386 0.210 0.670 -0.460 -6.592 4.095 0.067
C6 #21 O5 #9 4.463 -0.041 0.011 -0.052 6.019 3.916 0.061
C6 #21 H3 #14 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025
C6 #21 C3 #15 2.802 3.860 5.682 -1.821 -1.034 4.193 0.068
C6 #21 H4 #16 3.421 -0.007 0.089 -0.096 -1.545 3.793 0.025
H7 #22 O2 #3 2.675 0.190 0.480 -0.290 -7.301 3.325 0.035
H7 #22 H2 #12 2.267 0.096 0.260 -0.164 9.675 2.792 0.021
H7 #22 H6 #20 2.450 0.072 0.222 -0.151 2.242 2.970 0.022
C7 #23 C17 #2 4.253 -0.062 0.038 -0.100 -8.224 4.075 0.067
C7 #23 C18 #4 3.844 -0.056 0.139 -0.195 -6.816 4.075 0.067
C7 #23 O3 #5 2.894 0.771 1.526 -0.755 -9.917 3.771 0.068
C7 #23 O5 #9 3.516 -0.053 0.148 -0.202 -28.285 3.747 0.067
C7 #23 C2 #13 3.811 -0.051 0.154 -0.206 -6.874 4.075 0.067
C7 #23 C3 #15 4.317 -0.060 0.032 -0.091 4.457 4.075 0.067
C7 #23 C4 #17 3.841 -0.055 0.140 -0.196 -6.822 4.075 0.067
C7 #23 H5 #18 2.800 0.261 0.546 -0.286 9.312 3.599 0.028
C7 #23 H6 #20 2.798 0.264 0.552 -0.287 9.321 3.599 0.028
H8 #24 O2 #3 2.580 0.341 0.707 -0.365 -7.564 3.325 0.035
H8 #24 O3 #5 2.564 0.374 0.755 -0.381 -2.358 3.325 0.035
H8 #24 C1 #11 3.909 -0.024 0.017 -0.040 1.038 3.793 0.025
C8 #25 O2 #3 4.164 -0.056 0.030 -0.087 6.022 3.936 0.063
C8 #25 C18 #4 4.526 -0.057 0.025 -0.082 1.562 4.193 0.068
C8 #25 C19 #6 3.263 0.631 1.321 -0.690 1.618 4.193 0.068
C8 #25 C20 #8 3.383 0.214 0.678 -0.463 -6.598 4.095 0.067
C8 #25 O5 #9 4.455 -0.041 0.011 -0.052 6.029 3.916 0.061
C8 #25 C1 #11 2.808 3.778 5.574 -1.796 -1.032 4.193 0.068
C8 #25 C2 #13 4.196 -0.068 0.067 -0.135 1.683 4.193 0.068
C8 #25 C5 #19 3.826 -0.033 0.214 -0.247 1.383 4.193 0.068
C8 #25 H7 #22 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025
C8 #25 H8 #24 3.415 -0.006 0.091 -0.097 -1.547 3.793 0.025
H9 #26 C18 #4 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025
H9 #26 C19 #6 3.912 -0.024 0.016 -0.040 -1.886 3.793 0.025
H9 #26 C20 #8 2.854 0.221 0.484 -0.263 8.155 3.633 0.027
H9 #26 O5 #9 2.878 0.013 0.182 -0.169 -9.696 3.280 0.036
C9 #27 O2 #3 3.665 -0.046 0.154 -0.200 5.355 3.936 0.063
C9 #27 O3 #5 3.698 -0.051 0.138 -0.188 1.645 3.936 0.063
C9 #27 C19 #6 3.981 -0.060 0.131 -0.190 1.854 4.193 0.068
C9 #27 O4 #7 2.892 1.265 2.185 -0.920 5.460 3.936 0.063
C9 #27 C20 #8 3.581 0.030 0.351 -0.320 -8.694 4.095 0.067
C9 #27 O5 #9 4.437 -0.042 0.012 -0.054 6.328 3.916 0.061
C9 #27 C1 #11 4.205 -0.068 0.065 -0.133 -0.966 4.193 0.068
C9 #27 C6 #21 3.826 -0.033 0.213 -0.246 1.383 4.193 0.068
C9 #27 H8 #24 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H10 #28 C19 #6 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025
H10 #28 H9 #26 2.504 0.043 0.174 -0.131 2.194 2.970 0.022
C10 #29 O3 #5 4.163 -0.056 0.030 -0.087 1.951 3.936 0.063
C10 #29 O4 #7 4.247 -0.053 0.023 -0.076 4.984 3.936 0.063
C10 #29 H2 #12 2.415 0.952 1.525 -0.574 -6.819 3.403 0.031
C10 #29 C7 #23 3.845 -0.056 0.139 -0.195 -6.815 4.075 0.067
C10 #29 H8 #24 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H11 #30 H10 #28 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
C11 #31 O3 #5 3.629 -0.039 0.173 -0.213 -0.921 3.936 0.063
C11 #31 C1 #11 4.749 -0.047 0.013 -0.060 0.471 4.193 0.068
C11 #31 H6 #20 3.385 -0.002 0.101 -0.103 0.897 3.793 0.025
C11 #31 C7 #23 4.317 -0.060 0.032 -0.091 4.457 4.075 0.067
C11 #31 C8 #25 2.801 3.874 5.700 -1.826 -1.034 4.193 0.068
H12 #32 C17 #2 3.423 -0.008 0.088 -0.096 -1.613 3.793 0.025
H12 #32 O3 #5 3.412 -0.034 0.025 -0.060 -2.374 3.325 0.035
H12 #32 C1 #11 3.450 -0.011 0.080 -0.091 1.174 3.793 0.025
H12 #32 C6 #21 3.270 0.023 0.152 -0.129 -2.153 3.793 0.025
H12 #32 C7 #23 2.936 0.117 0.328 -0.211 8.890 3.599 0.028
H12 #32 C8 #25 3.272 0.023 0.151 -0.128 -2.151 3.793 0.025
H12 #32 H11 #30 2.488 0.050 0.187 -0.136 2.208 2.970 0.022
C12 #33 C1 #11 3.591 0.083 0.454 -0.372 -0.846 4.193 0.068
C12 #33 H2 #12 3.164 -0.022 0.078 -0.101 -5.230 3.403 0.031
C12 #33 C2 #13 4.645 -0.051 0.018 -0.069 1.591 4.193 0.068
C12 #33 H6 #20 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
C12 #33 C6 #21 4.194 -0.068 0.068 -0.135 1.684 4.193 0.068
C12 #33 H7 #22 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
C12 #33 C7 #23 3.808 -0.051 0.156 -0.207 -6.880 4.075 0.067
C12 #33 C9 #27 2.786 4.076 5.963 -1.887 1.976 4.193 0.068
C13 #34 O2 #3 3.637 -0.041 0.169 -0.210 -2.968 3.936 0.063
C13 #34 C19 #6 3.854 -0.040 0.195 -0.235 -1.053 4.193 0.068
C13 #34 O4 #7 3.613 -0.036 0.183 -0.219 -2.412 3.936 0.063
C13 #34 C20 #8 4.689 -0.044 0.011 -0.055 3.664 4.095 0.067
C13 #34 C2 #13 3.591 0.083 0.454 -0.372 -0.846 4.193 0.068
C13 #34 H3 #14 3.890 -0.024 0.018 -0.042 1.043 3.793 0.025
C13 #34 C3 #15 4.748 -0.047 0.013 -0.060 0.471 4.193 0.068
C13 #34 C5 #19 4.204 -0.068 0.066 -0.133 -0.966 4.193 0.068
C13 #34 H6 #20 3.407 -0.005 0.093 -0.099 0.891 3.793 0.025
C13 #34 C6 #21 2.808 3.785 5.583 -1.798 -1.032 4.193 0.068
C13 #34 H7 #22 3.877 -0.024 0.019 -0.043 1.046 3.793 0.025
C13 #34 C10 #29 2.791 4.008 5.875 -1.867 -1.085 4.193 0.068
C13 #34 H12 #32 3.450 -0.011 0.080 -0.091 1.174 3.793 0.025
C14 #35 C17 #2 2.778 4.204 6.130 -1.926 1.896 4.193 0.068
C14 #35 O3 #5 3.813 -0.060 0.094 -0.154 2.035 3.936 0.063
C14 #35 O5 #9 3.477 0.002 0.266 -0.264 5.776 3.916 0.061
C14 #35 C1 #11 3.474 0.204 0.664 -0.460 -0.837 4.193 0.068
C14 #35 C2 #13 4.662 -0.051 0.017 -0.068 1.517 4.193 0.068
C14 #35 C4 #17 4.466 -0.060 0.030 -0.090 1.583 4.193 0.068
C14 #35 H5 #18 3.194 0.050 0.200 -0.150 -2.203 3.793 0.025
C14 #35 C5 #19 3.207 0.808 1.578 -0.770 1.646 4.193 0.068
C14 #35 H6 #20 3.193 0.050 0.201 -0.150 -2.204 3.793 0.025
C14 #35 H9 #26 3.408 -0.005 0.093 -0.099 -1.550 3.793 0.025
C14 #35 C9 #27 3.209 0.801 1.568 -0.767 1.645 4.193 0.068
C14 #35 H10 #28 3.865 -0.024 0.019 -0.043 -1.826 3.793 0.025
C14 #35 C10 #29 4.470 -0.060 0.030 -0.089 1.581 4.193 0.068
C14 #35 H11 #30 3.383 -0.002 0.102 -0.104 -1.562 3.793 0.025
C14 #35 C12 #33 4.657 -0.051 0.017 -0.068 1.519 4.193 0.068
C14 #35 C13 #34 3.473 0.206 0.667 -0.461 -0.837 4.193 0.068
C15 #36 C18 #4 2.746 4.680 6.750 -2.069 -1.152 4.193 0.068
C15 #36 C1 #11 4.617 -0.053 0.019 -0.072 0.506 4.193 0.068
C15 #36 H5 #18 3.307 0.014 0.134 -0.120 1.279 3.793 0.025
C15 #36 C5 #19 3.741 -0.005 0.280 -0.285 -1.133 4.193 0.068
C15 #36 H6 #20 3.303 0.014 0.135 -0.121 1.280 3.793 0.025
C15 #36 C6 #21 3.417 0.288 0.800 -0.512 -0.889 4.193 0.068
C15 #36 C8 #25 3.416 0.289 0.802 -0.513 -0.889 4.193 0.068
C15 #36 C9 #27 3.741 -0.005 0.281 -0.285 -1.133 4.193 0.068
C15 #36 H10 #28 3.370 0.001 0.107 -0.106 0.942 3.793 0.025
C15 #36 H11 #30 3.835 -0.024 0.021 -0.046 1.105 3.793 0.025
C15 #36 H12 #32 3.391 -0.003 0.099 -0.102 0.936 3.793 0.025
C15 #36 C13 #34 4.615 -0.053 0.019 -0.072 0.506 4.193 0.068
C16 #37 C19 #6 2.827 3.541 5.264 -1.723 1.948 4.193 0.068
C16 #37 O4 #7 3.617 -0.037 0.181 -0.218 4.381 3.936 0.063
C16 #37 O5 #9 3.035 0.601 1.237 -0.636 6.903 3.916 0.061
C16 #37 C5 #19 4.830 -0.043 0.011 -0.054 1.531 4.193 0.068
C16 #37 C6 #21 4.652 -0.051 0.018 -0.069 1.520 4.193 0.068
C16 #37 C7 #23 3.676 -0.020 0.240 -0.260 -7.123 4.075 0.067
C16 #37 C8 #25 4.652 -0.051 0.018 -0.069 1.520 4.193 0.068
C16 #37 C9 #27 4.830 -0.043 0.011 -0.054 1.531 4.193 0.068
C16 #37 H11 #30 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
C16 #37 H12 #32 3.914 -0.024 0.016 -0.040 -1.885 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-ETHOXY-5,6,7,8-TETRAHYDRO-1-HYDROXYISOQUINOLINE-4-CARBONI 981051408
New Structure Name/Conformational Index: CUGBEL
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 10
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 CR
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 C=C
C9 #9 C=ON N10 #10 NC=O O11 #11 OC=C C12 #12 CR
C13 #13 CR C14 #14 CSP N15 #15 NSP O16 #16 O=CN
H4 #17 HC H41 #18 HC H5 #19 HC H51 #20 HC
H6 #21 HC H61 #22 HC H7 #23 HC H71 #24 HC
H10 #25 HNCO H12 #26 HC H121 #27 HC H13 #28 HC
H131 #29 HC H132 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 1
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 2
C9 #9 3 N10 #10 10 O11 #11 6 C12 #12 1
C13 #13 1 C14 #14 4 N15 #15 42 O16 #16 7
H4 #17 5 H41 #18 5 H5 #19 5 H51 #20 5
H6 #21 5 H61 #22 5 H7 #23 5 H71 #24 5
H10 #25 28 H12 #26 5 H121 #27 5 H13 #28 5
H131 #29 5 H132 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 N10 #10 0.000 O11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 O16 #16 0.000
H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000
H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000
H10 #25 0.000 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000
H131 #29 0.000 H132 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.186 C2 #2 0.065 C3 #3 -0.138 C4 #4 0.138
C5 #5 0.000 C6 #6 0.000 C7 #7 0.138 C8 #8 -0.124
C9 #9 0.616 N10 #10 -0.539 O11 #11 -0.357 C12 #12 0.280
C13 #13 0.000 C14 #14 0.492 N15 #15 -0.557 O16 #16 -0.570
H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000
H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000
H10 #25 0.370 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000
H131 #29 0.000 H132 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -6.31515
Bond Stretching 2.23452
Angle Bending 5.28145
Out-of-Plane Bending 0.01082
Stretch-Bend 0.26033
Bond Torsion
Rotatable Bonds 2.40140
Ring Bonds -9.32948
Total Torsion -6.92807
Nonbonded
vdW Repulsion 55.42766
vdW Attraction -30.36725
Net vdW 25.06041
Electrostatic -32.23461
RMS gradient = 4.45E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 2 2 0 1.347 1.333 0.014 0.135 9.505
C1 #1 N10 #10 2 10 0 1.367 1.362 0.005 0.009 6.329
C1 #1 O11 #11 2 6 0 1.375 1.373 0.002 0.001 5.520
C2 #2 C3 #3 2 2 1 1.469 1.430 0.039 0.534 5.310
C2 #2 C14 #14 2 4 1 1.428 1.415 0.013 0.066 5.657
C3 #3 C4 #4 2 1 0 1.515 1.482 0.033 0.332 4.539
C3 #3 C8 #8 2 2 0 1.352 1.333 0.019 0.238 9.505
C4 #4 C5 #5 1 1 0 1.532 1.508 0.024 0.165 4.258
C4 #4 H4 #17 1 5 0 1.098 1.093 0.005 0.007 4.766
C4 #4 H41 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #5 C6 #6 1 1 0 1.522 1.508 0.014 0.062 4.258
C5 #5 H5 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H51 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #6 C7 #7 1 1 0 1.529 1.508 0.021 0.127 4.258
C6 #6 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H61 #22 1 5 0 1.098 1.093 0.005 0.007 4.766
C7 #7 C8 #8 1 2 0 1.504 1.482 0.022 0.147 4.539
C7 #7 H7 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #7 H71 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #8 C9 #9 2 3 1 1.496 1.468 0.028 0.248 4.565
C9 #9 N10 #10 3 10 0 1.368 1.369 -0.001 0.000 5.829
C9 #9 O16 #16 3 7 0 1.225 1.222 0.003 0.010 12.950
N10 #10 H10 #25 10 28 0 1.011 1.015 -0.004 0.007 6.663
O11 #11 C12 #12 6 1 0 1.433 1.418 0.015 0.075 5.047
C12 #12 C13 #13 1 1 0 1.517 1.508 0.009 0.024 4.258
C12 #12 H12 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C12 #12 H121 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #13 H13 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #13 H131 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C13 #13 H132 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #14 N15 #15 4 42 0 1.161 1.160 0.001 0.001 16.582
TOTAL BOND STRAIN ENERGY = 2.2345
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 N10 2 2 10 0 120.817 120.828 -0.011 0.000 1.003
C2 C1 #1 O11 2 2 6 0 123.710 121.267 2.443 0.144 1.117
N10 C1 #1 O11 10 2 6 0 115.345 115.921 -0.576 0.010 1.311
C1 C2 #2 C3 2 2 2 1 118.983 121.550 -2.567 0.110 0.747
C1 C2 #2 C14 2 2 4 1 120.144 121.053 -0.909 0.016 0.902
C3 C2 #2 C14 2 2 4 2 120.873 119.794 1.079 0.023 0.889
C2 C3 #3 C4 2 2 1 1 118.692 116.929 1.763 0.046 0.684
C2 C3 #3 C8 2 2 2 1 120.197 121.550 -1.353 0.030 0.747
C4 C3 #3 C8 1 2 2 0 121.111 122.141 -1.030 0.016 0.672
C3 C4 #4 C5 2 1 1 0 113.788 109.445 4.343 0.295 0.736
C3 C4 #4 H4 2 1 5 0 108.560 110.292 -1.732 0.042 0.632
C3 C4 #4 H41 2 1 5 0 110.599 110.292 0.307 0.001 0.632
C5 C4 #4 H4 1 1 5 0 108.953 110.549 -1.596 0.036 0.636
C5 C4 #4 H41 1 1 5 0 107.409 110.549 -3.140 0.140 0.636
H4 C4 #4 H41 5 1 5 0 107.331 108.836 -1.505 0.026 0.516
C4 C5 #5 C6 1 1 1 0 111.222 109.608 1.614 0.048 0.851
C4 C5 #5 H5 1 1 5 0 109.591 110.549 -0.958 0.013 0.636
C4 C5 #5 H51 1 1 5 0 109.563 110.549 -0.986 0.014 0.636
C6 C5 #5 H5 1 1 5 0 110.105 110.549 -0.444 0.003 0.636
C6 C5 #5 H51 1 1 5 0 109.416 110.549 -1.133 0.018 0.636
H5 C5 #5 H51 5 1 5 0 106.842 108.836 -1.994 0.046 0.516
C5 C6 #6 C7 1 1 1 0 110.867 109.608 1.259 0.029 0.851
C5 C6 #6 H6 1 1 5 0 110.160 110.549 -0.389 0.002 0.636
C5 C6 #6 H61 1 1 5 0 109.463 110.549 -1.086 0.017 0.636
C7 C6 #6 H6 1 1 5 0 109.672 110.549 -0.877 0.011 0.636
C7 C6 #6 H61 1 1 5 0 109.689 110.549 -0.860 0.010 0.636
H6 C6 #6 H61 5 1 5 0 106.907 108.836 -1.929 0.043 0.516
C6 C7 #7 C8 1 1 2 0 112.936 109.445 3.491 0.192 0.736
C6 C7 #7 H7 1 1 5 0 109.330 110.549 -1.219 0.021 0.636
C6 C7 #7 H71 1 1 5 0 108.221 110.549 -2.328 0.077 0.636
C8 C7 #7 H7 2 1 5 0 108.517 110.292 -1.775 0.044 0.632
C8 C7 #7 H71 2 1 5 0 110.505 110.292 0.213 0.001 0.632
H7 C7 #7 H71 5 1 5 0 107.168 108.836 -1.668 0.032 0.516
C3 C8 #8 C7 2 2 1 0 124.076 122.141 1.935 0.054 0.672
C3 C8 #8 C9 2 2 3 1 119.662 111.297 8.365 0.787 0.545
C7 C8 #8 C9 1 2 3 1 116.256 116.104 0.152 0.000 0.698
C8 C9 #9 N10 2 3 10 1 115.815 111.721 4.094 0.372 1.042
C8 C9 #9 O16 2 3 7 1 122.261 122.623 -0.362 0.003 0.936
N10 C9 #9 O16 10 3 7 0 121.924 127.152 -5.228 0.563 0.907
C1 N10 #10 C9 2 10 3 0 124.472 120.703 3.769 0.303 1.000
C1 N10 #10 H10 2 10 28 0 119.121 118.553 0.568 0.004 0.638
C9 N10 #10 H10 3 10 28 0 116.351 120.277 -3.926 0.200 0.575
C1 O11 #11 C12 2 6 1 0 111.490 103.614 7.876 1.243 0.967
O11 C12 #12 C13 6 1 1 0 108.058 108.133 -0.075 0.000 0.992
O11 C12 #12 H12 6 1 5 0 110.331 108.577 1.754 0.052 0.781
O11 C12 #12 H121 6 1 5 0 110.191 108.577 1.614 0.044 0.781
C13 C12 #12 H12 1 1 5 0 109.491 110.549 -1.058 0.016 0.636
C13 C12 #12 H121 1 1 5 0 109.516 110.549 -1.033 0.015 0.636
H12 C12 #12 H121 5 1 5 0 109.235 108.836 0.399 0.002 0.516
C12 C13 #13 H13 1 1 5 0 110.610 110.549 0.061 0.000 0.636
C12 C13 #13 H131 1 1 5 0 110.585 110.549 0.036 0.000 0.636
C12 C13 #13 H132 1 1 5 0 110.898 110.549 0.349 0.002 0.636
H13 C13 #13 H131 5 1 5 0 106.941 108.836 -1.895 0.041 0.516
H13 C13 #13 H132 5 1 5 0 108.857 108.836 0.021 0.000 0.516
H131 C13 #13 H132 5 1 5 0 108.841 108.836 0.005 0.000 0.516
C2 C14 #14 N15 2 4 42 1 178.408 180.000 -1.592 0.026 0.474
TOTAL ANGLE STRAIN ENERGY = 5.2814
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 N10 2 2 10 0 120.817 -0.011 0.014 0.000 0.300
N10 C1 #1 C2 10 2 2 0 120.817 -0.011 0.005 0.000 0.300
C2 C1 #1 O11 2 2 6 0 123.710 2.443 0.014 0.010 0.118
O11 C1 #1 C2 6 2 2 0 123.710 2.443 0.002 0.006 0.576
N10 C1 #1 O11 10 2 6 0 115.345 -0.576 0.005 -0.002 0.300
O11 C1 #1 N10 6 2 10 0 115.345 -0.576 0.002 -0.001 0.300
C1 C2 #2 C3 2 2 2 1 118.983 -2.567 0.014 -0.020 0.219
C3 C2 #2 C1 2 2 2 1 118.983 -2.567 0.039 -0.063 0.250
C1 C2 #2 C14 2 2 4 2 120.144 -0.909 0.014 -0.010 0.300
C14 C2 #2 C1 4 2 2 2 120.144 -0.909 0.013 -0.009 0.300
C3 C2 #2 C14 2 2 4 3 120.873 1.079 0.039 0.032 0.300
C14 C2 #2 C3 4 2 2 3 120.873 1.079 0.013 0.010 0.300
C2 C3 #3 C4 2 2 1 2 118.692 1.763 0.039 0.046 0.269
C4 C3 #3 C2 1 2 2 2 118.692 1.763 0.033 0.032 0.222
C2 C3 #3 C8 2 2 2 1 120.197 -1.353 0.039 -0.033 0.250
C8 C3 #3 C2 2 2 2 1 120.197 -1.353 0.019 -0.014 0.219
C4 C3 #3 C8 1 2 2 0 121.111 -1.030 0.033 -0.017 0.203
C8 C3 #3 C4 2 2 1 0 121.111 -1.030 0.019 -0.010 0.207
C3 C4 #4 C5 2 1 1 0 113.788 4.343 0.033 0.071 0.197
C5 C4 #4 C3 1 1 2 0 113.788 4.343 0.024 0.035 0.136
C3 C4 #4 H4 2 1 5 0 108.560 -1.732 0.033 -0.034 0.234
H4 C4 #4 C3 5 1 2 0 108.560 -1.732 0.005 -0.002 0.088
C3 C4 #4 H41 2 1 5 0 110.599 0.307 0.033 0.006 0.234
H41 C4 #4 C3 5 1 2 0 110.599 0.307 0.004 0.000 0.088
C5 C4 #4 H4 1 1 5 0 108.953 -1.596 0.024 -0.022 0.227
H4 C4 #4 C5 5 1 1 0 108.953 -1.596 0.005 -0.001 0.070
C5 C4 #4 H41 1 1 5 0 107.409 -3.140 0.024 -0.042 0.227
H41 C4 #4 C5 5 1 1 0 107.409 -3.140 0.004 -0.002 0.070
H4 C4 #4 H41 5 1 5 0 107.331 -1.505 0.005 -0.002 0.115
H41 C4 #4 H4 5 1 5 0 107.331 -1.505 0.004 -0.002 0.115
C4 C5 #5 C6 1 1 1 0 111.222 1.614 0.024 0.020 0.206
C6 C5 #5 C4 1 1 1 0 111.222 1.614 0.014 0.012 0.206
C4 C5 #5 H5 1 1 5 0 109.591 -0.958 0.024 -0.013 0.227
H5 C5 #5 C4 5 1 1 0 109.591 -0.958 0.003 0.000 0.070
C4 C5 #5 H51 1 1 5 0 109.563 -0.986 0.024 -0.013 0.227
H51 C5 #5 C4 5 1 1 0 109.563 -0.986 0.005 -0.001 0.070
C6 C5 #5 H5 1 1 5 0 110.105 -0.444 0.014 -0.004 0.227
H5 C5 #5 C6 5 1 1 0 110.105 -0.444 0.003 0.000 0.070
C6 C5 #5 H51 1 1 5 0 109.416 -1.133 0.014 -0.009 0.227
H51 C5 #5 C6 5 1 1 0 109.416 -1.133 0.005 -0.001 0.070
H5 C5 #5 H51 5 1 5 0 106.842 -1.994 0.003 -0.002 0.115
H51 C5 #5 H5 5 1 5 0 106.842 -1.994 0.005 -0.003 0.115
C5 C6 #6 C7 1 1 1 0 110.867 1.259 0.014 0.009 0.206
C7 C6 #6 C5 1 1 1 0 110.867 1.259 0.021 0.014 0.206
C5 C6 #6 H6 1 1 5 0 110.160 -0.389 0.014 -0.003 0.227
H6 C6 #6 C5 5 1 1 0 110.160 -0.389 0.003 0.000 0.070
C5 C6 #6 H61 1 1 5 0 109.463 -1.086 0.014 -0.009 0.227
H61 C6 #6 C5 5 1 1 0 109.463 -1.086 0.005 -0.001 0.070
C7 C6 #6 H6 1 1 5 0 109.672 -0.877 0.021 -0.010 0.227
H6 C6 #6 C7 5 1 1 0 109.672 -0.877 0.003 0.000 0.070
C7 C6 #6 H61 1 1 5 0 109.689 -0.860 0.021 -0.010 0.227
H61 C6 #6 C7 5 1 1 0 109.689 -0.860 0.005 -0.001 0.070
H6 C6 #6 H61 5 1 5 0 106.907 -1.929 0.003 -0.002 0.115
H61 C6 #6 H6 5 1 5 0 106.907 -1.929 0.005 -0.003 0.115
C6 C7 #7 C8 1 1 2 0 112.936 3.491 0.021 0.025 0.136
C8 C7 #7 C6 2 1 1 0 112.936 3.491 0.022 0.037 0.197
C6 C7 #7 H7 1 1 5 0 109.330 -1.219 0.021 -0.014 0.227
H7 C7 #7 C6 5 1 1 0 109.330 -1.219 0.004 -0.001 0.070
C6 C7 #7 H71 1 1 5 0 108.221 -2.328 0.021 -0.028 0.227
H71 C7 #7 C6 5 1 1 0 108.221 -2.328 0.003 -0.001 0.070
C8 C7 #7 H7 2 1 5 0 108.517 -1.775 0.022 -0.023 0.234
H7 C7 #7 C8 5 1 2 0 108.517 -1.775 0.004 -0.002 0.088
C8 C7 #7 H71 2 1 5 0 110.505 0.213 0.022 0.003 0.234
H71 C7 #7 C8 5 1 2 0 110.505 0.213 0.003 0.000 0.088
H7 C7 #7 H71 5 1 5 0 107.168 -1.668 0.004 -0.002 0.115
H71 C7 #7 H7 5 1 5 0 107.168 -1.668 0.003 -0.002 0.115
C3 C8 #8 C7 2 2 1 0 124.076 1.935 0.019 0.019 0.207
C7 C8 #8 C3 1 2 2 0 124.076 1.935 0.022 0.021 0.203
C3 C8 #8 C9 2 2 3 2 119.662 8.365 0.019 0.062 0.155
C9 C8 #8 C3 3 2 2 2 119.662 8.365 0.028 0.067 0.112
C7 C8 #8 C9 1 2 3 2 116.256 0.152 0.022 0.002 0.244
C9 C8 #8 C7 3 2 1 2 116.256 0.152 0.028 0.003 0.292
C8 C9 #9 N10 2 3 10 1 115.815 4.094 0.028 0.087 0.298
N10 C9 #9 C8 10 3 2 1 115.815 4.094 -0.001 -0.003 0.600
C8 C9 #9 O16 2 3 7 1 122.261 -0.362 0.028 -0.006 0.214
O16 C9 #9 C8 7 3 2 1 122.261 -0.362 0.003 -0.002 0.794
N10 C9 #9 O16 10 3 7 0 121.924 -5.228 -0.001 0.002 0.353
O16 C9 #9 N10 7 3 10 0 121.924 -5.228 0.003 -0.033 0.771
C1 N10 #10 C9 2 10 3 0 124.472 3.769 0.005 0.013 0.300
C9 N10 #10 C1 3 10 2 0 124.472 3.769 -0.001 -0.001 0.300
C1 N10 #10 H10 2 10 28 0 119.121 0.568 0.005 0.002 0.300
H10 N10 #10 C1 28 10 2 0 119.121 0.568 -0.004 -0.001 0.100
C9 N10 #10 H10 3 10 28 0 116.351 -3.926 -0.001 0.001 0.137
H10 N10 #10 C9 28 10 3 0 116.351 -3.926 -0.004 0.002 0.066
C1 O11 #11 C12 2 6 1 0 111.490 7.876 0.002 0.012 0.375
C12 O11 #11 C1 1 6 2 0 111.490 7.876 0.015 0.045 0.157
O11 C12 #12 C13 6 1 1 0 108.058 -0.075 0.015 -0.001 0.417
C13 C12 #12 O11 1 1 6 0 108.058 -0.075 0.009 0.000 0.173
O11 C12 #12 H12 6 1 5 0 110.331 1.754 0.015 0.028 0.436
H12 C12 #12 O11 5 1 6 0 110.331 1.754 0.004 0.000 0.013
O11 C12 #12 H121 6 1 5 0 110.191 1.614 0.015 0.026 0.436
H121 C12 #12 O11 5 1 6 0 110.191 1.614 0.003 0.000 0.013
C13 C12 #12 H12 1 1 5 0 109.491 -1.058 0.009 -0.005 0.227
H12 C12 #12 C13 5 1 1 0 109.491 -1.058 0.004 -0.001 0.070
C13 C12 #12 H121 1 1 5 0 109.516 -1.033 0.009 -0.005 0.227
H121 C12 #12 C13 5 1 1 0 109.516 -1.033 0.003 -0.001 0.070
H12 C12 #12 H121 5 1 5 0 109.235 0.399 0.004 0.000 0.115
H121 C12 #12 H12 5 1 5 0 109.235 0.399 0.003 0.000 0.115
C12 C13 #13 H13 1 1 5 0 110.610 0.061 0.009 0.000 0.227
H13 C13 #13 C12 5 1 1 0 110.610 0.061 0.002 0.000 0.070
C12 C13 #13 H131 1 1 5 0 110.585 0.036 0.009 0.000 0.227
H131 C13 #13 C12 5 1 1 0 110.585 0.036 0.002 0.000 0.070
C12 C13 #13 H132 1 1 5 0 110.898 0.349 0.009 0.002 0.227
H132 C13 #13 C12 5 1 1 0 110.898 0.349 0.001 0.000 0.070
H13 C13 #13 H131 5 1 5 0 106.941 -1.895 0.002 -0.001 0.115
H131 C13 #13 H13 5 1 5 0 106.941 -1.895 0.002 -0.001 0.115
H13 C13 #13 H132 5 1 5 0 108.857 0.021 0.002 0.000 0.115
H132 C13 #13 H13 5 1 5 0 108.857 0.021 0.001 0.000 0.115
H131 C13 #13 H132 5 1 5 0 108.841 0.005 0.002 0.000 0.115
H132 C13 #13 H131 5 1 5 0 108.841 0.005 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2603
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N10 O11 #11 2 2 10 6 -3.588 0.006 0.020
C2 C1 O11 N10 #10 2 2 6 10 3.705 0.006 0.020
N10 C1 O11 C2 #2 10 2 6 2 -3.410 0.005 0.020
C1 C2 C3 C14 #14 2 2 2 4 0.000 0.000 0.020
C1 C2 C14 C3 #3 2 2 4 2 0.000 0.000 0.020
C3 C2 C14 C1 #1 2 2 4 2 0.000 0.000 0.020
C2 C3 C4 C8 #8 2 2 1 2 0.000 0.000 0.027
C2 C3 C8 C4 #4 2 2 2 1 0.000 0.000 0.027
C4 C3 C8 C2 #2 1 2 2 2 0.000 0.000 0.027
C3 C8 C7 C9 #9 2 2 1 3 -0.807 0.000 0.026
C3 C8 C9 C7 #7 2 2 3 1 0.769 0.000 0.026
C7 C8 C9 C3 #3 1 2 3 2 -0.745 0.000 0.026
C8 C9 N10 O16 #16 2 3 10 7 -0.221 0.000 0.116
C8 C9 O16 N10 #10 2 3 7 10 0.236 0.000 0.116
N10 C9 O16 C8 #8 10 3 7 2 -0.235 0.000 0.116
C1 N10 C9 H10 #25 2 10 3 28 -2.480 -0.003 -0.020
C1 N10 H10 C9 #9 2 10 28 3 2.340 -0.002 -0.020
C9 N10 H10 C1 #1 3 10 28 2 -2.281 -0.002 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0108
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 2 2 2 1 1 177.275 0.003 -0.418 2.089 -0.310
C1 C2 #2 C3 #3 C8 2 2 2 2 1 -2.677 0.970 0.094 1.621 0.877
C1 N10 #10 C9 #9 C8 2 10 3 2 2 -0.420 0.000 0.000 6.000 0.000
C1 N10 #10 C9 #9 O16 2 10 3 7 0 179.841 0.000 0.000 6.000 0.000
C1 O11 #11 C12 #12 C13 2 6 1 1 0 -175.443 0.003 0.000 0.000 0.200
C1 O11 #11 C12 #12 H12 2 6 1 5 0 -55.768 0.004 0.000 0.000 0.306
C1 O11 #11 C12 #12 H121 2 6 1 5 0 64.935 0.005 0.000 0.000 0.306
C2 C1 #1 N10 #10 C9 2 2 10 3 0 -1.107 0.002 0.000 6.000 0.000
C2 C1 #1 N10 #10 H10 2 2 10 28 0 176.054 0.028 0.000 6.000 0.000
C2 C1 #1 O11 #11 C12 2 2 6 1 0 103.351 2.124 -1.953 3.953 -1.055
C2 C3 #3 C4 #4 C5 2 2 1 1 2 -166.935 0.000 0.000 0.000 0.000
C2 C3 #3 C4 #4 H4 2 2 1 5 2 71.570 0.005 0.000 0.000 0.055
C2 C3 #3 C4 #4 H41 2 2 1 5 2 -45.939 0.007 0.000 0.000 0.055
C2 C3 #3 C8 #8 C7 2 2 2 1 0 -177.889 0.016 0.000 12.000 0.000
C2 C3 #3 C8 #8 C9 2 2 2 3 0 1.182 0.005 0.000 12.000 0.000
C3 C2 #2 C1 #1 N10 2 2 2 10 0 2.608 0.025 0.000 12.000 0.000
C3 C2 #2 C1 #1 O11 2 2 2 6 0 178.293 0.011 0.000 12.000 0.000
C3 C4 #4 C5 #5 C6 2 1 1 1 0 -43.423 0.056 -0.295 0.438 0.584
C3 C4 #4 C5 #5 H5 2 1 1 5 0 -165.402 -0.001 0.321 -0.411 0.144
C3 C4 #4 C5 #5 H51 2 1 1 5 0 77.672 -0.169 0.321 -0.411 0.144
C3 C8 #8 C7 #7 C6 2 2 1 1 0 13.697 -1.024 -0.494 0.274 -0.630
C3 C8 #8 C7 #7 H7 2 2 1 5 0 -107.688 -0.679 0.501 -0.410 -0.535
C3 C8 #8 C7 #7 H71 2 2 1 5 0 135.079 -0.587 0.501 -0.410 -0.535
C3 C8 #8 C9 #9 N10 2 2 3 10 1 0.314 0.475 0.095 1.583 0.380
C3 C8 #8 C9 #9 O16 2 2 3 7 1 -179.948 0.000 0.362 1.978 0.000
C4 C3 #3 C2 #2 C14 1 2 2 4 1 -2.662 0.004 0.000 1.800 0.000
C4 C3 #3 C8 #8 C7 1 2 2 1 0 2.160 -0.386 -0.403 12.000 0.000
C4 C3 #3 C8 #8 C9 1 2 2 3 0 -178.768 0.006 0.000 12.000 0.000
C4 C5 #5 C6 #6 C7 1 1 1 1 0 59.303 0.581 0.103 0.681 0.332
C4 C5 #5 C6 #6 H6 1 1 1 5 0 -179.115 0.000 0.639 -0.630 0.264
C4 C5 #5 C6 #6 H61 1 1 1 5 0 -61.837 -0.019 0.639 -0.630 0.264
C5 C4 #4 C3 #3 C8 1 1 2 2 0 13.016 -1.033 -0.494 0.274 -0.630
C5 C6 #6 C7 #7 C8 1 1 1 2 0 -43.832 0.055 -0.295 0.438 0.584
C5 C6 #6 C7 #7 H7 1 1 1 5 0 77.092 -0.158 0.639 -0.630 0.264
C5 C6 #6 C7 #7 H71 1 1 1 5 0 -166.498 0.006 0.639 -0.630 0.264
C6 C5 #5 C4 #4 H4 1 1 1 5 0 77.854 -0.162 0.639 -0.630 0.264
C6 C5 #5 C4 #4 H41 1 1 1 5 0 -166.185 0.006 0.639 -0.630 0.264
C6 C7 #7 C8 #8 C9 1 1 2 3 2 -165.404 0.000 0.000 0.000 0.000
C7 C6 #6 C5 #5 H5 1 1 1 5 0 -179.018 0.000 0.639 -0.630 0.264
C7 C6 #6 C5 #5 H51 1 1 1 5 0 -61.878 -0.019 0.639 -0.630 0.264
C7 C8 #8 C9 #9 N10 1 2 3 10 1 179.456 0.000 -0.084 2.214 -0.610
C7 C8 #8 C9 #9 O16 1 2 3 7 1 -0.806 -0.718 -0.401 2.028 -0.318
C8 C3 #3 C2 #2 C14 2 2 2 4 1 177.387 0.004 0.000 1.800 0.000
C8 C3 #3 C4 #4 H4 2 2 1 5 0 -108.479 -0.685 0.501 -0.410 -0.535
C8 C3 #3 C4 #4 H41 2 2 1 5 0 134.012 -0.602 0.501 -0.410 -0.535
C8 C7 #7 C6 #6 H6 2 1 1 5 0 -165.700 -0.001 0.321 -0.411 0.144
C8 C7 #7 C6 #6 H61 2 1 1 5 0 77.174 -0.167 0.321 -0.411 0.144
C8 C9 #9 N10 #10 H10 2 3 10 28 2 -177.652 0.012 -0.287 7.142 0.120
C9 C8 #8 C7 #7 H7 3 2 1 5 2 73.211 -0.012 0.000 0.000 -0.108
C9 C8 #8 C7 #7 H71 3 2 1 5 2 -44.021 -0.018 0.000 0.000 -0.108
C9 N10 #10 C1 #1 O11 3 10 2 6 0 -177.136 0.015 0.000 6.000 0.000
N10 C1 #1 C2 #2 C14 10 2 2 4 0 -177.455 0.024 0.000 12.000 0.000
N10 C1 #1 O11 #11 C12 10 2 6 1 0 -80.748 3.020 0.000 3.100 0.000
O11 C1 #1 C2 #2 C14 6 2 2 4 0 -1.770 0.011 0.000 12.000 0.000
O11 C1 #1 N10 #10 H10 6 2 10 28 0 0.025 0.000 0.000 6.000 0.000
O11 C12 #12 C13 #13 H13 6 1 1 5 0 -59.085 0.294 -0.654 1.072 0.279
O11 C12 #12 C13 #13 H131 6 1 1 5 0 59.195 0.297 -0.654 1.072 0.279
O11 C12 #12 C13 #13 H132 6 1 1 5 0 -179.963 0.000 -0.654 1.072 0.279
O16 C9 #9 N10 #10 H10 7 3 10 28 0 2.609 0.993 1.435 4.975 -0.454
H4 C4 #4 C5 #5 H5 5 1 1 5 0 -44.125 -0.377 0.284 -1.386 0.314
H4 C4 #4 C5 #5 H51 5 1 1 5 0 -161.052 -0.067 0.284 -1.386 0.314
H41 C4 #4 C5 #5 H5 5 1 1 5 0 71.836 -1.036 0.284 -1.386 0.314
H41 C4 #4 C5 #5 H51 5 1 1 5 0 -45.090 -0.407 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H6 5 1 1 5 0 -57.435 -0.765 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H61 5 1 1 5 0 59.843 -0.823 0.284 -1.386 0.314
H51 C5 #5 C6 #6 H6 5 1 1 5 0 59.704 -0.820 0.284 -1.386 0.314
H51 C5 #5 C6 #6 H61 5 1 1 5 0 176.983 -0.002 0.284 -1.386 0.314
H6 C6 #6 C7 #7 H7 5 1 1 5 0 -44.776 -0.397 0.284 -1.386 0.314
H6 C6 #6 C7 #7 H71 5 1 1 5 0 71.634 -1.033 0.284 -1.386 0.314
H61 C6 #6 C7 #7 H7 5 1 1 5 0 -161.902 -0.061 0.284 -1.386 0.314
H61 C6 #6 C7 #7 H71 5 1 1 5 0 -45.492 -0.420 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H13 5 1 1 5 0 -179.288 0.000 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H131 5 1 1 5 0 -61.007 -0.849 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H132 5 1 1 5 0 59.834 -0.823 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H13 5 1 1 5 0 60.962 -0.848 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H131 5 1 1 5 0 179.243 0.000 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H132 5 1 1 5 0 -59.916 -0.825 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -6.9281
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-4.773 25.060 55.428 -30.367 -32.235 2.401
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 3.795 -0.049 0.163 -0.212 1.662 4.075 0.067
C5 #5 C2 #2 3.898 -0.061 0.117 -0.178 0.000 4.075 0.067
C6 #6 C2 #2 4.345 -0.058 0.029 -0.087 0.000 4.075 0.067
C6 #6 C3 #3 2.887 2.061 3.294 -1.233 0.000 4.075 0.067
C7 #7 C1 #1 4.303 -0.060 0.033 -0.093 1.958 4.075 0.067
C7 #7 C2 #2 3.864 -0.058 0.130 -0.188 0.572 4.075 0.067
C7 #7 C4 #4 2.978 0.945 1.773 -0.828 1.571 3.938 0.068
C8 #8 C1 #1 2.802 3.859 5.680 -1.821 -2.007 4.193 0.068
C8 #8 C5 #5 2.856 2.317 3.637 -1.319 0.000 4.075 0.067
C9 #9 C2 #2 2.832 2.697 4.145 -1.448 3.458 4.095 0.067
C9 #9 C4 #4 3.875 -0.067 0.090 -0.157 5.399 3.961 0.068
C9 #9 C5 #5 4.343 -0.054 0.020 -0.074 0.000 3.961 0.068
C9 #9 C6 #6 3.881 -0.067 0.088 -0.155 0.000 3.961 0.068
N10 #10 C3 #3 2.762 3.199 4.815 -1.617 6.598 4.055 0.068
N10 #10 C4 #4 4.276 -0.056 0.022 -0.078 -5.719 3.914 0.070
N10 #10 C7 #7 3.776 -0.066 0.110 -0.176 -4.848 3.914 0.070
O11 #11 C3 #3 3.723 -0.054 0.127 -0.180 3.254 3.936 0.063
O11 #11 C8 #8 4.173 -0.056 0.029 -0.085 3.472 3.936 0.063
O11 #11 C9 #9 3.615 -0.060 0.126 -0.186 -14.923 3.799 0.067
C12 #12 C2 #2 3.276 0.364 0.913 -0.549 1.363 4.075 0.067
C12 #12 C3 #3 4.515 -0.050 0.017 -0.068 -2.815 4.075 0.067
C12 #12 C9 #9 4.256 -0.058 0.027 -0.085 13.291 3.961 0.068
C12 #12 N10 #10 2.991 0.845 1.644 -0.799 -12.361 3.914 0.070
C13 #13 C1 #1 3.631 -0.003 0.279 -0.282 0.000 4.075 0.067
C13 #13 C2 #2 4.527 -0.050 0.017 -0.067 0.000 4.075 0.067
C13 #13 N10 #10 4.339 -0.053 0.018 -0.071 0.000 3.914 0.070
C14 #14 C4 #4 2.931 1.634 2.720 -1.086 5.681 4.053 0.067
C14 #14 C5 #5 4.439 -0.053 0.020 -0.074 0.000 4.053 0.067
C14 #14 C8 #8 3.746 -0.014 0.261 -0.274 -3.997 4.174 0.068
C14 #14 C9 #9 4.259 -0.063 0.038 -0.100 23.347 4.073 0.067
C14 #14 N10 #10 3.666 -0.030 0.225 -0.254 -17.777 4.032 0.068
C14 #14 O11 #11 2.829 1.545 2.575 -1.030 -15.185 3.909 0.064
C14 #14 C12 #12 3.606 -0.001 0.285 -0.286 12.516 4.053 0.067
C14 #14 C13 #13 4.531 -0.049 0.016 -0.064 0.000 4.053 0.067
N15 #15 C1 #1 3.476 0.080 0.450 -0.370 -7.307 4.055 0.068
N15 #15 C3 #3 3.563 0.022 0.337 -0.316 5.308 4.055 0.068
N15 #15 C4 #4 3.617 -0.046 0.188 -0.234 -6.972 3.914 0.070
N15 #15 O11 #11 3.600 -0.067 0.116 -0.183 18.077 3.742 0.071
N15 #15 C12 #12 4.240 -0.058 0.025 -0.083 -12.074 3.914 0.070
O16 #16 C1 #1 3.532 -0.018 0.220 -0.238 -7.359 3.916 0.061
O16 #16 C2 #2 4.056 -0.058 0.039 -0.097 -2.996 3.916 0.061
O16 #16 C3 #3 3.583 -0.032 0.185 -0.217 5.400 3.916 0.061
O16 #16 C6 #6 4.324 -0.042 0.010 -0.052 0.000 3.747 0.067
O16 #16 C7 #7 2.833 0.931 1.745 -0.814 -6.806 3.747 0.067
H4 #17 C2 #2 2.915 0.274 0.544 -0.271 0.000 3.793 0.025
H4 #17 C6 #6 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H4 #17 C7 #7 3.571 -0.028 0.031 -0.059 0.000 3.599 0.028
H4 #17 C8 #8 3.123 0.085 0.258 -0.174 0.000 3.793 0.025
H4 #17 C14 #14 3.012 0.147 0.360 -0.213 0.000 3.763 0.025
H4 #17 N15 #15 3.526 -0.030 0.034 -0.064 0.000 3.563 0.030
H41 #18 C1 #1 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025
H41 #18 C2 #2 2.769 0.538 0.915 -0.376 0.000 3.793 0.025
H41 #18 C6 #6 3.436 -0.026 0.050 -0.076 0.000 3.599 0.028
H41 #18 C7 #7 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028
H41 #18 C8 #8 3.287 0.019 0.144 -0.125 0.000 3.793 0.025
H41 #18 C14 #14 2.727 0.598 1.000 -0.402 0.000 3.763 0.025
H41 #18 N15 #15 3.177 -0.002 0.124 -0.125 0.000 3.563 0.030
H5 #19 C3 #3 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025
H5 #19 C7 #7 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H5 #19 C8 #8 3.899 -0.024 0.017 -0.041 0.000 3.793 0.025
H5 #19 H4 #17 2.386 0.119 0.298 -0.179 0.000 2.970 0.022
H5 #19 H41 #18 2.539 0.028 0.147 -0.120 0.000 2.970 0.022
H51 #20 C3 #3 2.946 0.234 0.487 -0.253 0.000 3.793 0.025
H51 #20 C7 #7 2.763 0.318 0.630 -0.312 0.000 3.599 0.028
H51 #20 C8 #8 3.134 0.079 0.249 -0.170 0.000 3.793 0.025
H51 #20 H4 #17 3.044 -0.021 0.016 -0.037 0.000 2.970 0.022
H51 #20 H41 #18 2.366 0.138 0.326 -0.189 0.000 2.970 0.022
H6 #21 C3 #3 3.931 -0.023 0.016 -0.039 0.000 3.793 0.025
H6 #21 C4 #4 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028
H6 #21 C8 #8 3.453 -0.011 0.080 -0.091 0.000 3.793 0.025
H6 #21 H5 #19 2.482 0.053 0.192 -0.138 0.000 2.970 0.022
H6 #21 H51 #20 2.487 0.051 0.187 -0.137 0.000 2.970 0.022
H61 #22 C3 #3 3.157 0.067 0.229 -0.162 0.000 3.793 0.025
H61 #22 C4 #4 2.771 0.304 0.609 -0.305 0.000 3.599 0.028
H61 #22 C8 #8 2.919 0.268 0.536 -0.268 0.000 3.793 0.025
H61 #22 H4 #17 2.728 -0.013 0.063 -0.075 0.000 2.970 0.022
H61 #22 H5 #19 2.488 0.050 0.187 -0.136 0.000 2.970 0.022
H61 #22 H51 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H7 #23 C3 #3 3.139 0.076 0.244 -0.168 0.000 3.793 0.025
H7 #23 C4 #4 3.562 -0.028 0.032 -0.060 0.000 3.599 0.028
H7 #23 C5 #5 2.892 0.154 0.387 -0.232 0.000 3.599 0.028
H7 #23 C9 #9 2.898 0.172 0.410 -0.238 0.000 3.633 0.027
H7 #23 O16 #16 2.971 -0.013 0.124 -0.138 0.000 3.280 0.036
H7 #23 H51 #20 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H7 #23 H6 #21 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H7 #23 H61 #22 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022
H71 #24 C3 #3 3.307 0.014 0.134 -0.120 0.000 3.793 0.025
H71 #24 C4 #4 3.875 -0.024 0.011 -0.035 0.000 3.599 0.028
H71 #24 C5 #5 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028
H71 #24 C9 #9 2.716 0.447 0.809 -0.361 0.000 3.633 0.027
H71 #24 O16 #16 2.626 0.213 0.519 -0.307 0.000 3.280 0.036
H71 #24 H6 #21 2.548 0.025 0.142 -0.117 0.000 2.970 0.022
H71 #24 H61 #22 2.381 0.124 0.305 -0.181 0.000 2.970 0.022
H10 #25 C2 #2 3.264 -0.029 0.053 -0.082 1.807 3.403 0.031
H10 #25 C8 #8 3.342 -0.031 0.039 -0.070 -3.363 3.403 0.031
H10 #25 O11 #11 2.473 -0.019 0.018 -0.037 -13.027 2.469 0.019
H10 #25 C12 #12 2.954 -0.010 0.120 -0.130 11.452 3.276 0.033
H10 #25 O16 #16 2.469 -0.019 0.017 -0.035 -20.850 2.443 0.019
H12 #26 C1 #1 2.566 1.241 1.852 -0.611 0.000 3.793 0.025
H12 #26 C2 #2 3.126 0.083 0.256 -0.173 0.000 3.793 0.025
H12 #26 N10 #10 3.395 -0.027 0.055 -0.082 0.000 3.563 0.030
H12 #26 C14 #14 3.272 0.016 0.141 -0.125 0.000 3.763 0.025
H12 #26 N15 #15 3.811 -0.026 0.012 -0.038 0.000 3.563 0.030
H121 #27 C1 #1 2.634 0.948 1.465 -0.518 0.000 3.793 0.025
H121 #27 C2 #2 3.766 -0.025 0.027 -0.052 0.000 3.793 0.025
H121 #27 N10 #10 2.776 0.270 0.570 -0.300 0.000 3.563 0.030
H121 #27 H10 #25 2.481 0.000 0.092 -0.091 0.000 2.792 0.021
H13 #28 C1 #1 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025
H13 #28 O11 #11 2.641 0.236 0.550 -0.314 0.000 3.325 0.035
H13 #28 H12 #26 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H13 #28 H121 #27 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H131 #29 C1 #1 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025
H131 #29 O11 #11 2.642 0.235 0.549 -0.314 0.000 3.325 0.035
H131 #29 H12 #26 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H131 #29 H121 #27 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H132 #30 O11 #11 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035
H132 #30 H12 #26 2.494 0.047 0.182 -0.134 0.000 2.970 0.022
H132 #30 H121 #27 2.494 0.047 0.181 -0.134 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(E)-(2RS,5RS)-2,4,5,6,6-PENTACHLORO-2-METHYL-6-NITROHEX-3-E 981051408
New Structure Name/Conformational Index: CUGGOA
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL2 #1 CL CL4 #2 CL CL5 #3 CL CL61 #4 CL
CL62 #5 CL O11 #6 O=CO O12 #7 OC=O O61 #8 O2N
O62 #9 O2N N6 #10 NO2 C1 #11 COO C2 #12 CR
C3 #13 C=C C4 #14 C=C C5 #15 CR C6 #16 CR
C7 #17 CR H1 #18 HOCO H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL2 #1 12 CL4 #2 12 CL5 #3 12 CL61 #4 12
CL62 #5 12 O11 #6 7 O12 #7 6 O61 #8 32
O62 #9 32 N6 #10 45 C1 #11 3 C2 #12 1
C3 #13 2 C4 #14 2 C5 #15 1 C6 #16 1
C7 #17 1 H1 #18 24 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL2 #1 0.000 CL4 #2 0.000 CL5 #3 0.000 CL61 #4 0.000
CL62 #5 0.000 O11 #6 0.000 O12 #7 0.000 O61 #8 0.000
O62 #9 0.000 N6 #10 0.000 C1 #11 0.000 C2 #12 0.000
C3 #13 0.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000
C7 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL2 #1 -0.290 CL4 #2 -0.140 CL5 #3 -0.290 CL61 #4 -0.290
CL62 #5 -0.290 O11 #6 -0.570 O12 #7 -0.650 O61 #8 -0.520
O62 #9 -0.520 N6 #10 0.800 C1 #11 0.659 C2 #12 0.489
C3 #13 -0.288 C4 #14 0.002 C5 #15 0.428 C6 #16 0.820
C7 #17 0.000 H1 #18 0.500 H2 #19 0.150 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 90.33659
Bond Stretching 5.08667
Angle Bending 11.56038
Out-of-Plane Bending 0.08949
Stretch-Bend 1.87201
Bond Torsion
Rotatable Bonds 1.43238
Ring Bonds 0.00000
Total Torsion 1.43238
Nonbonded
vdW Repulsion 64.06166
vdW Attraction -41.50954
Net vdW 22.55211
Electrostatic 47.74355
RMS gradient = 2.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL2 #1 C2 #12 12 1 0 1.797 1.773 0.024 0.114 2.974
CL4 #2 C4 #14 12 2 0 1.749 1.720 0.029 0.198 3.390
CL5 #3 C5 #15 12 1 0 1.821 1.773 0.048 0.443 2.974
CL61 #4 C6 #16 12 1 0 1.800 1.773 0.027 0.145 2.974
CL62 #5 C6 #16 12 1 0 1.800 1.773 0.027 0.143 2.974
O11 #6 C1 #11 7 3 0 1.224 1.222 0.002 0.003 12.950
O12 #7 C1 #11 6 3 0 1.349 1.355 -0.006 0.013 5.801
O12 #7 H1 #18 6 24 0 0.982 0.981 0.001 0.000 7.403
O61 #8 N6 #10 32 45 0 1.241 1.233 0.008 0.046 9.420
O62 #9 N6 #10 32 45 0 1.244 1.233 0.011 0.076 9.420
N6 #10 C6 #16 45 1 0 1.540 1.480 0.060 0.882 3.844
C1 #11 C2 #12 3 1 0 1.541 1.492 0.049 0.652 4.190
C2 #12 C3 #13 1 2 0 1.525 1.482 0.043 0.548 4.539
C2 #12 C7 #17 1 1 0 1.536 1.508 0.028 0.225 4.258
C3 #13 C4 #14 2 2 0 1.352 1.333 0.019 0.248 9.505
C3 #13 H2 #19 2 5 0 1.093 1.083 0.010 0.033 5.170
C4 #14 C5 #15 2 1 0 1.529 1.482 0.047 0.665 4.539
C5 #15 C6 #16 1 1 0 1.556 1.508 0.048 0.635 4.258
C5 #15 H3 #20 1 5 0 1.090 1.093 -0.003 0.003 4.766
C7 #17 H4 #21 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #17 H5 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #17 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 5.0867
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O12 #7 H1 3 6 24 0 105.097 111.948 -6.851 0.629 0.583
O61 N6 #10 O62 32 45 32 0 123.206 128.036 -4.830 0.775 1.467
O61 N6 #10 C6 32 45 1 0 118.380 118.182 0.198 0.001 1.260
O62 N6 #10 C6 32 45 1 0 118.400 118.182 0.218 0.001 1.260
O11 C1 #11 O12 7 3 6 0 119.115 124.425 -5.310 0.740 1.155
O11 C1 #11 C2 7 3 1 0 126.145 124.410 1.735 0.061 0.938
O12 C1 #11 C2 6 3 1 0 114.660 109.716 4.944 0.540 1.043
CL2 C2 #12 C1 12 1 3 0 107.130 106.064 1.066 0.028 1.136
CL2 C2 #12 C3 12 1 2 0 109.428 109.410 0.018 0.000 1.070
CL2 C2 #12 C7 12 1 1 0 107.674 108.679 -1.005 0.024 1.056
C1 C2 #12 C3 3 1 2 0 112.060 104.829 7.231 0.726 0.667
C1 C2 #12 C7 3 1 1 0 110.817 107.517 3.300 0.181 0.777
C3 C2 #12 C7 2 1 1 0 109.600 109.445 0.155 0.000 0.736
C2 C3 #13 C4 1 2 2 0 131.392 122.141 9.251 1.179 0.672
C2 C3 #13 H2 1 2 5 0 112.706 120.108 -7.402 0.563 0.446
C4 C3 #13 H2 2 2 5 0 115.885 121.004 -5.119 0.318 0.535
CL4 C4 #14 C3 12 2 2 0 115.812 120.132 -4.320 0.392 0.931
CL4 C4 #14 C5 12 2 1 0 115.698 115.343 0.356 0.003 0.983
C3 C4 #14 C5 2 2 1 0 128.486 122.141 6.345 0.567 0.672
CL5 C5 #15 C4 12 1 2 0 107.116 109.410 -2.294 0.125 1.070
CL5 C5 #15 C6 12 1 1 0 112.760 108.679 4.081 0.375 1.056
CL5 C5 #15 H3 12 1 5 0 102.847 108.162 -5.315 0.448 0.698
C4 C5 #15 C6 2 1 1 0 117.356 109.445 7.911 0.954 0.736
C4 C5 #15 H3 2 1 5 0 106.909 110.292 -3.383 0.162 0.632
C6 C5 #15 H3 1 1 5 0 108.735 110.549 -1.814 0.046 0.636
CL61 C6 #16 CL62 12 1 12 0 108.887 110.422 -1.535 0.057 1.096
CL61 C6 #16 N6 12 1 45 0 103.791 101.430 2.361 0.163 1.353
CL61 C6 #16 C5 12 1 1 0 112.996 108.679 4.317 0.418 1.056
CL62 C6 #16 N6 12 1 45 0 105.269 101.430 3.839 0.426 1.353
CL62 C6 #16 C5 12 1 1 0 114.756 108.679 6.077 0.819 1.056
N6 C6 #16 C5 45 1 1 0 110.305 105.028 5.277 0.704 1.197
C2 C7 #17 H4 1 1 5 0 110.945 110.549 0.396 0.002 0.636
C2 C7 #17 H5 1 1 5 0 111.670 110.549 1.121 0.017 0.636
C2 C7 #17 H6 1 1 5 0 112.044 110.549 1.495 0.031 0.636
H4 C7 #17 H5 5 1 5 0 107.694 108.836 -1.142 0.015 0.516
H4 C7 #17 H6 5 1 5 0 107.015 108.836 -1.821 0.038 0.516
H5 C7 #17 H6 5 1 5 0 107.226 108.836 -1.610 0.030 0.516
TOTAL ANGLE STRAIN ENERGY = 11.5604
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O12 #7 H1 3 6 24 0 105.097 -6.851 -0.006 0.021 0.215
H1 O12 #7 C1 24 6 3 0 105.097 -6.851 0.001 -0.001 0.064
O61 N6 #10 O62 32 45 32 0 123.206 -4.830 0.008 -0.030 0.300
O62 N6 #10 O61 32 45 32 0 123.206 -4.830 0.011 -0.039 0.300
O61 N6 #10 C6 32 45 1 0 118.380 0.198 0.008 0.001 0.300
C6 N6 #10 O61 1 45 32 0 118.380 0.198 0.060 0.009 0.300
O62 N6 #10 C6 32 45 1 0 118.400 0.218 0.011 0.002 0.300
C6 N6 #10 O62 1 45 32 0 118.400 0.218 0.060 0.010 0.300
O11 C1 #11 O12 7 3 6 0 119.115 -5.310 0.002 -0.013 0.578
O12 C1 #11 O11 6 3 7 0 119.115 -5.310 -0.006 0.037 0.494
O11 C1 #11 C2 7 3 1 0 126.145 1.735 0.002 0.006 0.856
C2 C1 #11 O11 1 3 7 0 126.145 1.735 0.049 0.033 0.154
O12 C1 #11 C2 6 3 1 0 114.660 4.944 -0.006 -0.051 0.732
C2 C1 #11 O12 1 3 6 0 114.660 4.944 0.049 0.205 0.338
CL2 C2 #12 C1 12 1 3 0 107.130 1.066 0.024 0.032 0.500
C1 C2 #12 CL2 3 1 12 0 107.130 1.066 0.049 0.039 0.300
CL2 C2 #12 C3 12 1 2 0 109.428 0.018 0.024 0.001 0.500
C3 C2 #12 CL2 2 1 12 0 109.428 0.018 0.043 0.001 0.300
CL2 C2 #12 C7 12 1 1 0 107.674 -1.005 0.024 -0.023 0.386
C7 C2 #12 CL2 1 1 12 0 107.674 -1.005 0.028 -0.012 0.176
C1 C2 #12 C3 3 1 2 0 112.060 7.231 0.049 0.019 0.022
C3 C2 #12 C1 2 1 3 0 112.060 7.231 0.043 0.160 0.206
C1 C2 #12 C7 3 1 1 0 110.817 3.300 0.049 0.037 0.092
C7 C2 #12 C1 1 1 3 0 110.817 3.300 0.028 0.049 0.211
C3 C2 #12 C7 2 1 1 0 109.600 0.155 0.043 0.003 0.197
C7 C2 #12 C3 1 1 2 0 109.600 0.155 0.028 0.001 0.136
C2 C3 #13 C4 1 2 2 0 131.392 9.251 0.043 0.202 0.203
C4 C3 #13 C2 2 2 1 0 131.392 9.251 0.019 0.093 0.207
C2 C3 #13 H2 1 2 5 0 112.706 -7.402 0.043 -0.171 0.215
H2 C3 #13 C2 5 2 1 0 112.706 -7.402 0.010 -0.023 0.128
C4 C3 #13 H2 2 2 5 0 115.885 -5.119 0.019 -0.052 0.207
H2 C3 #13 C4 5 2 2 0 115.885 -5.119 0.010 -0.019 0.157
CL4 C4 #14 C3 12 2 2 0 115.812 -4.320 0.029 -0.159 0.500
C3 C4 #14 CL4 2 2 12 0 115.812 -4.320 0.019 -0.063 0.300
CL4 C4 #14 C5 12 2 1 0 115.698 0.356 0.029 0.013 0.500
C5 C4 #14 CL4 1 2 12 0 115.698 0.356 0.047 0.013 0.300
C3 C4 #14 C5 2 2 1 0 128.486 6.345 0.019 0.064 0.207
C5 C4 #14 C3 1 2 2 0 128.486 6.345 0.047 0.153 0.203
CL5 C5 #15 C4 12 1 2 0 107.116 -2.294 0.048 -0.137 0.500
C4 C5 #15 CL5 2 1 12 0 107.116 -2.294 0.047 -0.082 0.300
CL5 C5 #15 C6 12 1 1 0 112.760 4.081 0.048 0.189 0.386
C6 C5 #15 CL5 1 1 12 0 112.760 4.081 0.048 0.086 0.176
CL5 C5 #15 H3 12 1 5 0 102.847 -5.315 0.048 -0.242 0.380
H3 C5 #15 CL5 5 1 12 0 102.847 -5.315 -0.003 -0.001 -0.018
C4 C5 #15 C6 2 1 1 0 117.356 7.911 0.047 0.185 0.197
C6 C5 #15 C4 1 1 2 0 117.356 7.911 0.048 0.129 0.136
C4 C5 #15 H3 2 1 5 0 106.909 -3.383 0.047 -0.094 0.234
H3 C5 #15 C4 5 1 2 0 106.909 -3.383 -0.003 0.002 0.088
C6 C5 #15 H3 1 1 5 0 108.735 -1.814 0.048 -0.049 0.227
H3 C5 #15 C6 5 1 1 0 108.735 -1.814 -0.003 0.001 0.070
CL61 C6 #16 CL62 12 1 12 0 108.887 -1.535 0.027 -0.052 0.508
CL62 C6 #16 CL61 12 1 12 0 108.887 -1.535 0.027 -0.052 0.508
CL61 C6 #16 N6 12 1 45 0 103.791 2.361 0.027 0.079 0.500
N6 C6 #16 CL61 45 1 12 0 103.791 2.361 0.060 0.107 0.300
CL61 C6 #16 C5 12 1 1 0 112.996 4.317 0.027 0.112 0.386
C5 C6 #16 CL61 1 1 12 0 112.996 4.317 0.048 0.091 0.176
CL62 C6 #16 N6 12 1 45 0 105.269 3.839 0.027 0.128 0.500
N6 C6 #16 CL62 45 1 12 0 105.269 3.839 0.060 0.173 0.300
CL62 C6 #16 C5 12 1 1 0 114.756 6.077 0.027 0.156 0.386
C5 C6 #16 CL62 1 1 12 0 114.756 6.077 0.048 0.128 0.176
N6 C6 #16 C5 45 1 1 0 110.305 5.277 0.060 0.238 0.300
C5 C6 #16 N6 1 1 45 0 110.305 5.277 0.048 0.190 0.300
C2 C7 #17 H4 1 1 5 0 110.945 0.396 0.028 0.006 0.227
H4 C7 #17 C2 5 1 1 0 110.945 0.396 0.004 0.000 0.070
C2 C7 #17 H5 1 1 5 0 111.670 1.121 0.028 0.018 0.227
H5 C7 #17 C2 5 1 1 0 111.670 1.121 0.004 0.001 0.070
C2 C7 #17 H6 1 1 5 0 112.044 1.495 0.028 0.024 0.227
H6 C7 #17 C2 5 1 1 0 112.044 1.495 0.003 0.001 0.070
H4 C7 #17 H5 5 1 5 0 107.694 -1.142 0.004 -0.001 0.115
H5 C7 #17 H4 5 1 5 0 107.694 -1.142 0.004 -0.001 0.115
H4 C7 #17 H6 5 1 5 0 107.015 -1.821 0.004 -0.002 0.115
H6 C7 #17 H4 5 1 5 0 107.015 -1.821 0.003 -0.002 0.115
H5 C7 #17 H6 5 1 5 0 107.226 -1.610 0.004 -0.002 0.115
H6 C7 #17 H5 5 1 5 0 107.226 -1.610 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.8720
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O61 N6 O62 C6 #16 32 45 32 1 1.208 0.005 0.150
O61 N6 C6 O62 #9 32 45 1 32 -1.148 0.004 0.150
O62 N6 C6 O61 #8 32 45 1 32 1.149 0.004 0.150
O11 C1 O12 C2 #12 7 3 6 1 2.781 0.024 0.141
O11 C1 C2 O12 #7 7 3 1 6 -3.008 0.028 0.141
O12 C1 C2 O11 #6 6 3 1 7 2.673 0.022 0.141
C2 C3 C4 H2 #19 1 2 2 5 -1.503 0.001 0.013
C2 C3 H2 C4 #14 1 2 5 2 1.222 0.000 0.013
C4 C3 H2 C2 #12 2 2 5 1 -1.253 0.000 0.013
CL4 C4 C3 C5 #15 12 2 2 1 -0.611 0.000 0.020
CL4 C4 C5 C3 #13 12 2 1 2 0.611 0.000 0.020
C3 C4 C5 CL4 #2 2 2 1 12 -0.703 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0895
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL2 C2 #12 C1 #11 O11 12 1 3 7 0 92.640 0.627 0.000 0.400 0.400
CL2 C2 #12 C1 #11 O12 12 1 3 6 0 -84.050 0.500 0.000 0.400 0.300
CL2 C2 #12 C3 #13 C4 12 1 2 2 0 -55.500 -0.009 0.000 0.000 -0.650
CL2 C2 #12 C3 #13 H2 12 1 2 5 0 122.871 0.000 0.000 0.000 0.000
CL2 C2 #12 C7 #17 H4 12 1 1 5 0 175.417 0.003 0.678 -0.602 0.398
CL2 C2 #12 C7 #17 H5 12 1 1 5 0 -64.433 0.001 0.678 -0.602 0.398
CL2 C2 #12 C7 #17 H6 12 1 1 5 0 55.878 0.121 0.678 -0.602 0.398
CL4 C4 #14 C3 #13 C2 12 2 2 1 0 177.165 0.029 0.000 12.000 0.000
CL4 C4 #14 C3 #13 H2 12 2 2 5 0 -1.164 0.005 0.000 12.000 0.000
CL4 C4 #14 C5 #15 CL5 12 2 1 12 0 -74.596 0.000 0.000 0.000 0.000
CL4 C4 #14 C5 #15 C6 12 2 1 1 0 53.363 0.000 0.000 0.000 0.000
CL4 C4 #14 C5 #15 H3 12 2 1 5 0 175.724 0.000 0.000 0.000 0.000
CL5 C5 #15 C4 #14 C3 12 1 2 2 0 104.624 -0.550 0.000 0.000 -0.650
CL5 C5 #15 C6 #16 CL61 12 1 1 12 0 170.305 0.056 0.000 0.000 0.893
CL5 C5 #15 C6 #16 CL62 12 1 1 12 0 44.647 0.137 0.000 0.000 0.893
CL5 C5 #15 C6 #16 N6 12 1 1 45 0 -74.028 0.039 0.000 0.000 0.300
CL61 C6 #16 N6 #10 O61 12 1 45 32 0 113.571 0.097 0.000 0.000 0.100
CL61 C6 #16 N6 #10 O62 12 1 45 32 0 -65.123 0.002 0.000 0.000 0.100
CL61 C6 #16 C5 #15 C4 12 1 1 2 0 45.106 0.043 0.000 0.000 0.300
CL61 C6 #16 C5 #15 H3 12 1 1 5 0 -76.311 -0.081 0.678 -0.602 0.398
CL62 C6 #16 N6 #10 O61 12 1 45 32 0 -132.066 0.090 0.000 0.000 0.100
CL62 C6 #16 N6 #10 O62 12 1 45 32 0 49.239 0.008 0.000 0.000 0.100
CL62 C6 #16 C5 #15 C4 12 1 1 2 0 -80.551 0.079 0.000 0.000 0.300
CL62 C6 #16 C5 #15 H3 12 1 1 5 0 158.032 0.058 0.678 -0.602 0.398
O11 C1 #11 O12 #7 H1 7 3 6 24 0 -1.224 1.607 1.662 6.152 -0.058
O11 C1 #11 C2 #12 C3 7 3 1 2 0 -27.390 -0.372 -0.758 0.112 0.563
O11 C1 #11 C2 #12 C7 7 3 1 1 0 -150.163 0.250 0.825 0.139 0.325
O12 C1 #11 C2 #12 C3 6 3 1 2 0 155.920 0.171 0.000 0.400 0.300
O12 C1 #11 C2 #12 C7 6 3 1 1 0 33.148 -0.123 -0.117 -0.333 0.202
O61 N6 #10 C6 #16 C5 32 45 1 1 0 -7.744 0.096 0.000 0.000 0.100
O62 N6 #10 C6 #16 C5 32 45 1 1 0 173.562 0.003 0.000 0.000 0.100
N6 C6 #16 C5 #15 C4 45 1 1 2 0 160.773 0.070 0.000 0.000 0.300
N6 C6 #16 C5 #15 H3 45 1 1 5 0 39.356 0.079 0.000 0.000 0.300
C1 C2 #12 C3 #13 C4 3 1 2 2 0 63.180 -0.806 -0.577 -0.482 -0.427
C1 C2 #12 C3 #13 H2 3 1 2 5 0 -118.449 0.144 0.082 0.000 0.123
C1 C2 #12 C7 #17 H4 3 1 1 5 0 58.553 -0.153 -0.256 0.058 0.000
C1 C2 #12 C7 #17 H5 3 1 1 5 0 178.704 0.000 -0.256 0.058 0.000
C1 C2 #12 C7 #17 H6 3 1 1 5 0 -60.986 -0.146 -0.256 0.058 0.000
C2 C1 #11 O12 #7 H1 1 3 6 24 0 175.716 0.020 -1.166 5.078 -0.545
C2 C3 #13 C4 #14 C5 1 2 2 1 0 -2.054 -0.387 -0.403 12.000 0.000
C3 C2 #12 C7 #17 H4 2 1 1 5 0 -65.634 -0.111 0.321 -0.411 0.144
C3 C2 #12 C7 #17 H5 2 1 1 5 0 54.517 -0.016 0.321 -0.411 0.144
C3 C2 #12 C7 #17 H6 2 1 1 5 0 174.827 0.000 0.321 -0.411 0.144
C3 C4 #14 C5 #15 C6 2 2 1 1 0 -127.417 -0.531 -0.494 0.274 -0.630
C3 C4 #14 C5 #15 H3 2 2 1 5 0 -5.056 -0.029 0.501 -0.410 -0.535
C4 C3 #13 C2 #12 C7 2 2 1 1 0 -173.360 -0.017 -0.494 0.274 -0.630
C5 C4 #14 C3 #13 H2 1 2 2 5 0 179.617 0.001 0.000 12.000 0.000
C7 C2 #12 C3 #13 H2 1 1 2 5 0 5.010 0.427 0.075 0.000 0.358
TOTAL TORSION STRAIN ENERGY = 1.4324
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
71.728 22.552 64.062 -41.510 47.744 1.432
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL4 #2 CL2 #1 4.899 -0.142 0.026 -0.168 2.724 4.089 0.276
CL5 #3 CL2 #1 3.764 -0.168 0.780 -0.948 7.323 4.089 0.276
CL5 #3 CL4 #2 3.468 0.458 2.070 -1.612 2.874 4.089 0.276
CL61 #4 CL4 #2 3.708 -0.108 0.938 -1.045 3.588 4.089 0.276
CL61 #4 CL5 #3 4.453 -0.224 0.091 -0.316 4.652 4.089 0.276
CL62 #5 CL4 #2 3.364 0.964 2.925 -1.961 3.949 4.089 0.276
CL62 #5 CL5 #3 3.266 1.684 4.059 -2.374 6.316 4.089 0.276
O11 #6 CL2 #1 3.446 -0.022 0.502 -0.524 11.776 3.845 0.128
O11 #6 CL61 #4 3.158 0.465 1.387 -0.922 17.110 3.845 0.128
O12 #7 CL2 #1 3.309 0.165 0.891 -0.726 13.977 3.866 0.132
O61 #8 CL5 #3 3.270 0.283 1.112 -0.830 15.084 3.888 0.135
O61 #8 CL61 #4 3.510 -0.042 0.481 -0.524 10.549 3.888 0.135
O61 #8 CL62 #5 3.678 -0.115 0.271 -0.387 10.075 3.888 0.135
O61 #8 O11 #6 3.751 -0.069 0.038 -0.107 25.896 3.559 0.076
O62 #9 CL5 #3 4.441 -0.089 0.024 -0.112 11.150 3.888 0.135
O62 #9 CL61 #4 3.033 1.202 2.549 -1.347 12.182 3.888 0.135
O62 #9 CL62 #5 2.919 2.070 3.793 -1.723 12.651 3.888 0.135
N6 #10 CL4 #2 4.796 -0.078 0.016 -0.094 -7.673 4.059 0.141
N6 #10 CL5 #3 3.373 0.396 1.335 -0.939 -16.874 4.059 0.141
N6 #10 O11 #6 3.925 -0.065 0.045 -0.110 -38.089 3.805 0.067
C1 #11 CL4 #2 4.874 -0.068 0.012 -0.079 -6.222 4.038 0.136
C1 #11 CL5 #3 4.894 -0.066 0.011 -0.077 -12.837 4.038 0.136
C1 #11 CL61 #4 4.182 -0.130 0.087 -0.217 -14.994 4.038 0.136
C2 #12 CL4 #2 4.139 -0.131 0.092 -0.223 -4.071 4.017 0.136
C2 #12 CL5 #3 4.319 -0.116 0.053 -0.169 -10.782 4.017 0.136
C2 #12 CL61 #4 4.710 -0.079 0.017 -0.095 -9.897 4.017 0.136
C3 #13 CL5 #3 3.678 0.005 0.597 -0.592 5.583 4.142 0.136
C3 #13 CL61 #4 3.986 -0.128 0.222 -0.351 6.877 4.142 0.136
C3 #13 CL62 #5 4.915 -0.074 0.014 -0.089 5.590 4.142 0.136
C3 #13 O11 #6 2.921 1.018 1.830 -0.812 13.771 3.916 0.061
C3 #13 O12 #7 3.719 -0.053 0.128 -0.182 12.380 3.936 0.063
C4 #14 CL2 #1 3.325 0.767 1.904 -1.137 -0.039 4.142 0.136
C4 #14 CL61 #4 3.191 1.468 2.948 -1.479 -0.040 4.142 0.136
C4 #14 CL62 #5 3.586 0.109 0.807 -0.697 -0.036 4.142 0.136
C4 #14 O11 #6 3.179 0.277 0.748 -0.471 -0.106 3.916 0.061
C4 #14 O61 #8 4.169 -0.058 0.033 -0.091 -0.074 3.955 0.064
C4 #14 N6 #10 3.929 -0.063 0.124 -0.187 0.090 4.115 0.069
C4 #14 C1 #11 3.278 0.393 0.960 -0.567 0.089 4.095 0.067
C5 #15 CL2 #1 3.472 0.115 0.817 -0.702 -11.707 4.017 0.136
C5 #15 O11 #6 3.082 0.234 0.707 -0.473 -25.877 3.747 0.067
C5 #15 O61 #8 2.700 2.037 3.282 -1.245 -20.164 3.795 0.069
C5 #15 O62 #9 3.692 -0.067 0.098 -0.165 -14.818 3.795 0.069
C5 #15 C1 #11 3.533 -0.005 0.281 -0.285 26.152 3.961 0.068
C5 #15 C2 #12 3.313 0.141 0.558 -0.417 15.513 3.938 0.068
C6 #16 CL4 #2 3.288 0.528 1.526 -0.998 -8.567 4.017 0.136
C6 #16 O11 #6 3.548 -0.057 0.133 -0.190 -43.152 3.747 0.067
C6 #16 C1 #11 4.391 -0.051 0.018 -0.069 40.416 3.961 0.068
C6 #16 C3 #13 3.785 -0.047 0.168 -0.215 -15.349 4.075 0.067
C7 #17 O11 #6 3.659 -0.065 0.090 -0.156 0.000 3.747 0.067
C7 #17 O12 #7 2.764 1.417 2.431 -1.014 0.000 3.771 0.068
C7 #17 C4 #14 3.827 -0.054 0.147 -0.200 0.000 4.075 0.067
H1 #18 O11 #6 2.204 -0.006 0.069 -0.074 -31.492 2.443 0.019
H1 #18 C2 #12 3.249 -0.033 0.037 -0.070 18.463 3.276 0.033
H2 #19 CL2 #1 3.495 -0.043 0.113 -0.156 -3.056 3.713 0.053
H2 #19 CL4 #2 2.658 1.448 2.360 -0.912 -1.931 3.713 0.053
H2 #19 C1 #11 3.287 -0.010 0.096 -0.105 7.378 3.633 0.027
H2 #19 C5 #15 3.534 -0.028 0.035 -0.063 4.464 3.599 0.028
H2 #19 C7 #17 2.503 1.065 1.651 -0.586 0.000 3.599 0.028
H3 #20 CL2 #1 2.844 0.615 1.206 -0.592 0.000 3.713 0.053
H3 #20 CL4 #2 3.693 -0.053 0.056 -0.109 0.000 3.713 0.053
H3 #20 CL61 #4 3.132 0.102 0.420 -0.318 0.000 3.713 0.053
H3 #20 CL62 #5 3.733 -0.052 0.049 -0.101 0.000 3.713 0.053
H3 #20 O11 #6 2.401 0.765 1.308 -0.544 0.000 3.280 0.036
H3 #20 O61 #8 2.323 1.427 2.185 -0.758 0.000 3.368 0.034
H3 #20 N6 #10 2.608 0.824 1.326 -0.502 0.000 3.667 0.028
H3 #20 C1 #11 2.823 0.260 0.542 -0.282 0.000 3.633 0.027
H3 #20 C2 #12 2.862 0.185 0.434 -0.249 0.000 3.599 0.028
H3 #20 C3 #13 2.690 0.754 1.207 -0.453 0.000 3.793 0.025
H4 #21 CL2 #1 3.687 -0.053 0.057 -0.110 0.000 3.713 0.053
H4 #21 O12 #7 2.926 0.010 0.172 -0.162 0.000 3.325 0.035
H4 #21 C1 #11 2.777 0.330 0.643 -0.313 0.000 3.633 0.027
H4 #21 C3 #13 2.802 0.465 0.814 -0.349 0.000 3.793 0.025
H4 #21 H2 #19 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H5 #22 CL2 #1 2.940 0.370 0.848 -0.477 0.000 3.713 0.053
H5 #22 C1 #11 3.499 -0.026 0.044 -0.070 0.000 3.633 0.027
H5 #22 C3 #13 2.723 0.654 1.073 -0.418 0.000 3.793 0.025
H5 #22 C4 #14 4.004 -0.022 0.012 -0.034 0.000 3.793 0.025
H5 #22 H2 #19 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H6 #23 CL2 #1 2.868 0.544 1.104 -0.560 0.000 3.713 0.053
H6 #23 O12 #7 2.537 0.434 0.841 -0.407 0.000 3.325 0.035
H6 #23 C1 #11 2.813 0.275 0.563 -0.288 0.000 3.633 0.027
H6 #23 C3 #13 3.471 -0.013 0.075 -0.088 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
6,6,8-TRINITROPENTACYCLO(5.3.0.0-2,5-.0-3,9-.0-4,8-)DECANE 981051408
New Structure Name/Conformational Index: CUGLOF
RING 1 HAS 5 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 5 IS A 4-MEMBERED RING
SUBRING 1 has 0 PI electrons
SUBRING 3 has 0 PI electrons
SUBRING 4 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR4R C2 #2 CR C3 #3 CR C4 #4 CR4R
C5 #5 CR4R C6 #6 CR4R C7 #7 CR4R C8 #8 CR4R
C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2
N3 #13 NO2 O1 #14 O2N O2 #15 O2N O3 #16 O2N
O4 #17 O2N O5 #18 O2N O6 #19 O2N H1 #20 HC
H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC
H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 20 C2 #2 1 C3 #3 1 C4 #4 20
C5 #5 20 C6 #6 20 C7 #7 20 C8 #8 20
C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45
N3 #13 45 O1 #14 32 O2 #15 32 O3 #16 32
O4 #17 32 O5 #18 32 O6 #19 32 H1 #20 5
H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5
H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000
N3 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000
O4 #17 0.000 O5 #18 0.000 O6 #19 0.000 H1 #20 0.000
H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000
H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.241 C8 #8 0.000
C9 #9 0.480 C10 #10 0.000 N1 #11 0.800 N2 #12 0.800
N3 #13 0.799 O1 #14 -0.520 O2 #15 -0.520 O3 #16 -0.520
O4 #17 -0.520 O5 #18 -0.520 O6 #19 -0.520 H1 #20 0.000
H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000
H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 25.29488
Bond Stretching 3.98799
Angle Bending 43.50684
Out-of-Plane Bending 0.05522
Stretch-Bend -2.08326
Bond Torsion
Rotatable Bonds 0.62713
Ring Bonds 11.47099
Total Torsion 12.09812
Nonbonded
vdW Repulsion 63.49963
vdW Attraction -40.90709
Net vdW 22.59254
Electrostatic -54.86257
RMS gradient = 2.50E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C4 #4 20 20 0 1.568 1.526 0.042 0.434 3.663
C1 #1 C6 #6 20 20 0 1.557 1.526 0.031 0.241 3.663
C1 #1 C9 #9 20 1 0 1.525 1.504 0.021 0.137 4.650
C1 #1 H1 #20 20 5 0 1.092 1.093 -0.001 0.001 4.852
C2 #2 C3 #3 1 1 0 1.560 1.508 0.052 0.749 4.258
C2 #2 C7 #7 1 20 0 1.549 1.504 0.045 0.625 4.650
C2 #2 C9 #9 1 1 0 1.535 1.508 0.027 0.205 4.258
C2 #2 H2 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #3 C4 #4 1 20 0 1.553 1.504 0.049 0.726 4.650
C3 #3 C10 #10 1 1 0 1.526 1.508 0.018 0.094 4.258
C3 #3 H3 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766
C4 #4 C5 #5 20 20 0 1.550 1.526 0.024 0.140 3.663
C4 #4 H4 #23 20 5 0 1.090 1.093 -0.003 0.003 4.852
C5 #5 C6 #6 20 20 0 1.525 1.526 -0.001 0.000 3.663
C5 #5 C8 #8 20 20 0 1.550 1.526 0.024 0.148 3.663
C5 #5 H5 #24 20 5 0 1.087 1.093 -0.006 0.013 4.852
C6 #6 C7 #7 20 20 0 1.545 1.526 0.019 0.096 3.663
C6 #6 H6 #25 20 5 0 1.087 1.093 -0.006 0.011 4.852
C7 #7 C8 #8 20 20 0 1.552 1.526 0.026 0.173 3.663
C7 #7 N3 #13 20 45 0 1.481 1.480 0.001 0.001 3.844
C8 #8 C10 #10 20 1 0 1.520 1.504 0.016 0.088 4.650
C8 #8 H7 #26 20 5 0 1.090 1.093 -0.003 0.002 4.852
C9 #9 N1 #11 1 45 0 1.486 1.480 0.006 0.009 3.844
C9 #9 N2 #12 1 45 0 1.490 1.480 0.010 0.030 3.844
C10 #10 H8 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #10 H9 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
N1 #11 O1 #14 45 32 0 1.237 1.233 0.004 0.010 9.420
N1 #11 O2 #15 45 32 0 1.237 1.233 0.004 0.012 9.420
N2 #12 O3 #16 45 32 0 1.238 1.233 0.005 0.017 9.420
N2 #12 O4 #17 45 32 0 1.238 1.233 0.005 0.017 9.420
N3 #13 O5 #18 45 32 0 1.234 1.233 0.001 0.001 9.420
N3 #13 O6 #19 45 32 0 1.235 1.233 0.002 0.003 9.420
TOTAL BOND STRAIN ENERGY = 3.9880
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 C1 #1 C6 20 20 20 4 87.484 90.294 -2.810 0.203 1.149
C4 C1 #1 C9 20 20 1 0 104.724 113.313 -8.589 0.861 0.502
C4 C1 #1 H1 20 20 5 0 116.556 113.940 2.616 0.083 0.564
C6 C1 #1 C9 20 20 1 0 103.800 113.313 -9.513 1.062 0.502
C6 C1 #1 H1 20 20 5 0 115.977 113.940 2.037 0.051 0.564
C9 C1 #1 H1 1 20 5 0 122.279 114.057 8.222 0.583 0.417
C3 C2 #2 C7 1 1 20 0 97.794 108.659 -10.865 2.843 1.021
C3 C2 #2 C9 1 1 1 0 103.192 109.608 -6.416 0.802 0.851
C3 C2 #2 H2 1 1 5 0 113.840 110.549 3.291 0.148 0.636
C7 C2 #2 C9 20 1 1 0 105.022 108.659 -3.637 0.304 1.021
C7 C2 #2 H2 20 1 5 0 115.285 111.000 4.285 0.276 0.706
C9 C2 #2 H2 1 1 5 0 118.985 110.549 8.436 0.934 0.636
C2 C3 #3 C4 1 1 20 0 99.927 108.659 -8.732 1.811 1.021
C2 C3 #3 C10 1 1 1 0 104.287 109.608 -5.321 0.548 0.851
C2 C3 #3 H3 1 1 5 0 115.399 110.549 4.850 0.317 0.636
C4 C3 #3 C10 20 1 1 0 104.537 108.659 -4.122 0.391 1.021
C4 C3 #3 H3 20 1 5 0 114.418 111.000 3.418 0.177 0.706
C10 C3 #3 H3 1 1 5 0 116.338 110.549 5.789 0.448 0.636
C1 C4 #4 C3 20 20 1 0 106.036 113.313 -7.277 0.612 0.502
C1 C4 #4 C5 20 20 20 4 88.665 90.294 -1.629 0.068 1.149
C1 C4 #4 H4 20 20 5 0 119.058 113.940 5.118 0.312 0.564
C3 C4 #4 C5 1 20 20 0 102.266 113.313 -11.047 1.447 0.502
C3 C4 #4 H4 1 20 5 0 118.507 114.057 4.450 0.175 0.417
C5 C4 #4 H4 20 20 5 0 117.407 113.940 3.467 0.145 0.564
C4 C5 #5 C6 20 20 20 4 89.309 90.294 -0.985 0.025 1.149
C4 C5 #5 C8 20 20 20 0 105.049 108.644 -3.595 0.293 1.008
C4 C5 #5 H5 20 20 5 0 121.104 113.940 7.164 0.603 0.564
C6 C5 #5 C8 20 20 20 4 89.813 90.294 -0.481 0.006 1.149
C6 C5 #5 H5 20 20 5 0 119.792 113.940 5.852 0.406 0.564
C8 C5 #5 H5 20 20 5 0 123.136 113.940 9.196 0.978 0.564
C1 C6 #6 C5 20 20 20 4 89.961 90.294 -0.333 0.003 1.149
C1 C6 #6 C7 20 20 20 0 104.381 108.644 -4.263 0.414 1.008
C1 C6 #6 H6 20 20 5 0 122.717 113.940 8.777 0.894 0.564
C5 C6 #6 C7 20 20 20 4 88.656 90.294 -1.638 0.068 1.149
C5 C6 #6 H6 20 20 5 0 119.131 113.940 5.191 0.321 0.564
C7 C6 #6 H6 20 20 5 0 122.821 113.940 8.881 0.915 0.564
C2 C7 #7 C6 1 20 20 0 103.447 113.313 -9.866 1.145 0.502
C2 C7 #7 C8 1 20 20 0 107.966 113.313 -5.347 0.326 0.502
C2 C7 #7 N3 1 20 45 0 116.774 108.074 8.700 1.764 1.132
C6 C7 #7 C8 20 20 20 4 88.993 90.294 -1.301 0.043 1.149
C6 C7 #7 N3 20 20 45 0 118.959 110.090 8.869 1.752 1.083
C8 C7 #7 N3 20 20 45 0 116.764 110.090 6.674 1.008 1.083
C5 C8 #8 C7 20 20 20 4 87.508 90.294 -2.786 0.199 1.149
C5 C8 #8 C10 20 20 1 0 103.033 113.313 -10.280 1.247 0.502
C5 C8 #8 H7 20 20 5 0 116.638 113.940 2.698 0.088 0.564
C7 C8 #8 C10 20 20 1 0 104.206 113.313 -9.107 0.971 0.502
C7 C8 #8 H7 20 20 5 0 118.684 113.940 4.744 0.269 0.564
C10 C8 #8 H7 1 20 5 0 120.940 114.057 6.883 0.412 0.417
C1 C9 #9 C2 20 1 1 0 97.095 108.659 -11.564 3.235 1.021
C1 C9 #9 N1 20 1 45 0 114.543 106.335 8.208 1.628 1.169
C1 C9 #9 N2 20 1 45 0 114.044 106.335 7.709 1.441 1.169
C2 C9 #9 N1 1 1 45 0 114.413 105.028 9.385 2.160 1.197
C2 C9 #9 N2 1 1 45 0 113.423 105.028 8.395 1.741 1.197
N1 C9 #9 N2 45 1 45 0 103.807 102.088 1.719 0.089 1.391
C3 C10 #10 C8 1 1 20 0 97.031 108.659 -11.628 3.272 1.021
C3 C10 #10 H8 1 1 5 0 112.595 110.549 2.046 0.058 0.636
C3 C10 #10 H9 1 1 5 0 112.650 110.549 2.101 0.061 0.636
C8 C10 #10 H8 20 1 5 0 112.439 111.000 1.439 0.032 0.706
C8 C10 #10 H9 20 1 5 0 111.925 111.000 0.925 0.013 0.706
H8 C10 #10 H9 5 1 5 0 109.752 108.836 0.916 0.009 0.516
C9 N1 #11 O1 1 45 32 0 117.351 118.182 -0.831 0.019 1.260
C9 N1 #11 O2 1 45 32 0 117.487 118.182 -0.695 0.013 1.260
O1 N1 #11 O2 32 45 32 0 125.142 128.036 -2.894 0.275 1.467
C9 N2 #12 O3 1 45 32 0 117.651 118.182 -0.531 0.008 1.260
C9 N2 #12 O4 1 45 32 0 117.579 118.182 -0.603 0.010 1.260
O3 N2 #12 O4 32 45 32 0 124.735 128.036 -3.301 0.359 1.467
C7 N3 #13 O5 20 45 32 0 117.226 118.893 -1.667 0.077 1.245
C7 N3 #13 O6 20 45 32 0 116.807 118.893 -2.086 0.120 1.245
O5 N3 #13 O6 32 45 32 0 125.966 128.036 -2.070 0.140 1.467
TOTAL ANGLE STRAIN ENERGY = 43.5068
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 C1 #1 C6 20 20 20 4 87.484 -2.810 0.042 -0.084 0.283
C6 C1 #1 C4 20 20 20 4 87.484 -2.810 0.031 -0.062 0.283
C4 C1 #1 C9 20 20 1 0 104.724 -8.589 0.042 -0.004 0.004
C9 C1 #1 C4 1 20 20 0 104.724 -8.589 0.021 -0.080 0.179
C4 C1 #1 H1 20 20 5 0 116.556 2.616 0.042 0.022 0.079
H1 C1 #1 C4 5 20 20 0 116.556 2.616 -0.001 -0.001 0.101
C6 C1 #1 C9 20 20 1 0 103.800 -9.513 0.031 -0.003 0.004
C9 C1 #1 C6 1 20 20 0 103.800 -9.513 0.021 -0.088 0.179
C6 C1 #1 H1 20 20 5 0 115.977 2.037 0.031 0.013 0.079
H1 C1 #1 C6 5 20 20 0 115.977 2.037 -0.001 -0.001 0.101
C9 C1 #1 H1 1 20 5 0 122.279 8.222 0.021 0.124 0.290
H1 C1 #1 C9 5 20 1 0 122.279 8.222 -0.001 -0.003 0.098
C3 C2 #2 C7 1 1 20 0 97.794 -10.865 0.052 -0.426 0.300
C7 C2 #2 C3 20 1 1 0 97.794 -10.865 0.045 -0.370 0.300
C3 C2 #2 C9 1 1 1 0 103.192 -6.416 0.052 -0.173 0.206
C9 C2 #2 C3 1 1 1 0 103.192 -6.416 0.027 -0.088 0.206
C3 C2 #2 H2 1 1 5 0 113.840 3.291 0.052 0.098 0.227
H2 C2 #2 C3 5 1 1 0 113.840 3.291 0.000 0.000 0.070
C7 C2 #2 C9 20 1 1 0 105.022 -3.637 0.045 -0.124 0.300
C9 C2 #2 C7 1 1 20 0 105.022 -3.637 0.027 -0.073 0.300
C7 C2 #2 H2 20 1 5 0 115.285 4.285 0.045 0.159 0.327
H2 C2 #2 C7 5 1 20 0 115.285 4.285 0.000 0.000 0.069
C9 C2 #2 H2 1 1 5 0 118.985 8.436 0.027 0.128 0.227
H2 C2 #2 C9 5 1 1 0 118.985 8.436 0.000 0.001 0.070
C2 C3 #3 C4 1 1 20 0 99.927 -8.732 0.052 -0.343 0.300
C4 C3 #3 C2 20 1 1 0 99.927 -8.732 0.049 -0.322 0.300
C2 C3 #3 C10 1 1 1 0 104.287 -5.321 0.052 -0.143 0.206
C10 C3 #3 C2 1 1 1 0 104.287 -5.321 0.018 -0.049 0.206
C2 C3 #3 H3 1 1 5 0 115.399 4.850 0.052 0.144 0.227
H3 C3 #3 C2 5 1 1 0 115.399 4.850 -0.001 -0.001 0.070
C4 C3 #3 C10 20 1 1 0 104.537 -4.122 0.049 -0.152 0.300
C10 C3 #3 C4 1 1 20 0 104.537 -4.122 0.018 -0.055 0.300
C4 C3 #3 H3 20 1 5 0 114.418 3.418 0.049 0.137 0.327
H3 C3 #3 C4 5 1 20 0 114.418 3.418 -0.001 -0.001 0.069
C10 C3 #3 H3 1 1 5 0 116.338 5.789 0.018 0.059 0.227
H3 C3 #3 C10 5 1 1 0 116.338 5.789 -0.001 -0.002 0.070
C1 C4 #4 C3 20 20 1 0 106.036 -7.277 0.042 -0.003 0.004
C3 C4 #4 C1 1 20 20 0 106.036 -7.277 0.049 -0.160 0.179
C1 C4 #4 C5 20 20 20 4 88.665 -1.629 0.042 -0.049 0.283
C5 C4 #4 C1 20 20 20 4 88.665 -1.629 0.024 -0.027 0.283
C1 C4 #4 H4 20 20 5 0 119.058 5.118 0.042 0.043 0.079
H4 C4 #4 C1 5 20 20 0 119.058 5.118 -0.003 -0.004 0.101
C3 C4 #4 C5 1 20 20 0 102.266 -11.047 0.049 -0.243 0.179
C5 C4 #4 C3 20 20 1 0 102.266 -11.047 0.024 -0.003 0.004
C3 C4 #4 H4 1 20 5 0 118.507 4.450 0.049 0.158 0.290
H4 C4 #4 C3 5 20 1 0 118.507 4.450 -0.003 -0.003 0.098
C5 C4 #4 H4 20 20 5 0 117.407 3.467 0.024 0.016 0.079
H4 C4 #4 C5 5 20 20 0 117.407 3.467 -0.003 -0.003 0.101
C4 C5 #5 C6 20 20 20 4 89.309 -0.985 0.024 -0.017 0.283
C6 C5 #5 C4 20 20 20 4 89.309 -0.985 -0.001 0.001 0.283
C4 C5 #5 C8 20 20 20 0 105.049 -3.595 0.024 -0.064 0.300
C8 C5 #5 C4 20 20 20 0 105.049 -3.595 0.024 -0.066 0.300
C4 C5 #5 H5 20 20 5 0 121.104 7.164 0.024 0.033 0.079
H5 C5 #5 C4 5 20 20 0 121.104 7.164 -0.006 -0.011 0.101
C6 C5 #5 C8 20 20 20 4 89.813 -0.481 -0.001 0.000 0.283
C8 C5 #5 C6 20 20 20 4 89.813 -0.481 0.024 -0.008 0.283
C6 C5 #5 H5 20 20 5 0 119.792 5.852 -0.001 -0.001 0.079
H5 C5 #5 C6 5 20 20 0 119.792 5.852 -0.006 -0.009 0.101
C8 C5 #5 H5 20 20 5 0 123.136 9.196 0.024 0.044 0.079
H5 C5 #5 C8 5 20 20 0 123.136 9.196 -0.006 -0.014 0.101
C1 C6 #6 C5 20 20 20 4 89.961 -0.333 0.031 -0.007 0.283
C5 C6 #6 C1 20 20 20 4 89.961 -0.333 -0.001 0.000 0.283
C1 C6 #6 C7 20 20 20 0 104.381 -4.263 0.031 -0.100 0.300
C7 C6 #6 C1 20 20 20 0 104.381 -4.263 0.019 -0.063 0.300
C1 C6 #6 H6 20 20 5 0 122.717 8.777 0.031 0.054 0.079
H6 C6 #6 C1 5 20 20 0 122.717 8.777 -0.006 -0.012 0.101
C5 C6 #6 C7 20 20 20 4 88.656 -1.638 -0.001 0.001 0.283
C7 C6 #6 C5 20 20 20 4 88.656 -1.638 0.019 -0.023 0.283
C5 C6 #6 H6 20 20 5 0 119.131 5.191 -0.001 -0.001 0.079
H6 C6 #6 C5 5 20 20 0 119.131 5.191 -0.006 -0.007 0.101
C7 C6 #6 H6 20 20 5 0 122.821 8.881 0.019 0.034 0.079
H6 C6 #6 C7 5 20 20 0 122.821 8.881 -0.006 -0.013 0.101
C2 C7 #7 C6 1 20 20 0 103.447 -9.866 0.045 -0.201 0.179
C6 C7 #7 C2 20 20 1 0 103.447 -9.866 0.019 -0.002 0.004
C2 C7 #7 C8 1 20 20 0 107.966 -5.347 0.045 -0.109 0.179
C8 C7 #7 C2 20 20 1 0 107.966 -5.347 0.026 -0.001 0.004
C2 C7 #7 N3 1 20 45 0 116.774 8.700 0.045 0.296 0.300
N3 C7 #7 C2 45 20 1 0 116.774 8.700 0.001 0.010 0.300
C6 C7 #7 C8 20 20 20 4 88.993 -1.301 0.019 -0.018 0.283
C8 C7 #7 C6 20 20 20 4 88.993 -1.301 0.026 -0.024 0.283
C6 C7 #7 N3 20 20 45 0 118.959 8.869 0.019 0.130 0.300
N3 C7 #7 C6 45 20 20 0 118.959 8.869 0.001 0.010 0.300
C8 C7 #7 N3 20 20 45 0 116.764 6.674 0.026 0.132 0.300
N3 C7 #7 C8 45 20 20 0 116.764 6.674 0.001 0.007 0.300
C5 C8 #8 C7 20 20 20 4 87.508 -2.786 0.024 -0.048 0.283
C7 C8 #8 C5 20 20 20 4 87.508 -2.786 0.026 -0.052 0.283
C5 C8 #8 C10 20 20 1 0 103.033 -10.280 0.024 -0.003 0.004
C10 C8 #8 C5 1 20 20 0 103.033 -10.280 0.016 -0.076 0.179
C5 C8 #8 H7 20 20 5 0 116.638 2.698 0.024 0.013 0.079
H7 C8 #8 C5 5 20 20 0 116.638 2.698 -0.003 -0.002 0.101
C7 C8 #8 C10 20 20 1 0 104.206 -9.107 0.026 -0.002 0.004
C10 C8 #8 C7 1 20 20 0 104.206 -9.107 0.016 -0.067 0.179
C7 C8 #8 H7 20 20 5 0 118.684 4.744 0.026 0.025 0.079
H7 C8 #8 C7 5 20 20 0 118.684 4.744 -0.003 -0.003 0.101
C10 C8 #8 H7 1 20 5 0 120.940 6.883 0.016 0.082 0.290
H7 C8 #8 C10 5 20 1 0 120.940 6.883 -0.003 -0.004 0.098
C1 C9 #9 C2 20 1 1 0 97.095 -11.564 0.021 -0.180 0.300
C2 C9 #9 C1 1 1 20 0 97.095 -11.564 0.027 -0.231 0.300
C1 C9 #9 N1 20 1 45 0 114.543 8.208 0.021 0.128 0.300
N1 C9 #9 C1 45 1 20 0 114.543 8.208 0.006 0.036 0.300
C1 C9 #9 N2 20 1 45 0 114.044 7.709 0.021 0.120 0.300
N2 C9 #9 C1 45 1 20 0 114.044 7.709 0.010 0.061 0.300
C2 C9 #9 N1 1 1 45 0 114.413 9.385 0.027 0.188 0.300
N1 C9 #9 C2 45 1 1 0 114.413 9.385 0.006 0.041 0.300
C2 C9 #9 N2 1 1 45 0 113.423 8.395 0.027 0.168 0.300
N2 C9 #9 C2 45 1 1 0 113.423 8.395 0.010 0.066 0.300
N1 C9 #9 N2 45 1 45 0 103.807 1.719 0.006 0.007 0.300
N2 C9 #9 N1 45 1 45 0 103.807 1.719 0.010 0.014 0.300
C3 C10 #10 C8 1 1 20 0 97.031 -11.628 0.018 -0.156 0.300
C8 C10 #10 C3 20 1 1 0 97.031 -11.628 0.016 -0.144 0.300
C3 C10 #10 H8 1 1 5 0 112.595 2.046 0.018 0.021 0.227
H8 C10 #10 C3 5 1 1 0 112.595 2.046 0.001 0.000 0.070
C3 C10 #10 H9 1 1 5 0 112.650 2.101 0.018 0.021 0.227
H9 C10 #10 C3 5 1 1 0 112.650 2.101 0.002 0.001 0.070
C8 C10 #10 H8 20 1 5 0 112.439 1.439 0.016 0.019 0.327
H8 C10 #10 C8 5 1 20 0 112.439 1.439 0.001 0.000 0.069
C8 C10 #10 H9 20 1 5 0 111.925 0.925 0.016 0.013 0.327
H9 C10 #10 C8 5 1 20 0 111.925 0.925 0.002 0.000 0.069
H8 C10 #10 H9 5 1 5 0 109.752 0.916 0.001 0.000 0.115
H9 C10 #10 H8 5 1 5 0 109.752 0.916 0.002 0.000 0.115
C9 N1 #11 O1 1 45 32 0 117.351 -0.831 0.006 -0.004 0.300
O1 N1 #11 C9 32 45 1 0 117.351 -0.831 0.004 -0.002 0.300
C9 N1 #11 O2 1 45 32 0 117.487 -0.695 0.006 -0.003 0.300
O2 N1 #11 C9 32 45 1 0 117.487 -0.695 0.004 -0.002 0.300
O1 N1 #11 O2 32 45 32 0 125.142 -2.894 0.004 -0.008 0.300
O2 N1 #11 O1 32 45 32 0 125.142 -2.894 0.004 -0.009 0.300
C9 N2 #12 O3 1 45 32 0 117.651 -0.531 0.010 -0.004 0.300
O3 N2 #12 C9 32 45 1 0 117.651 -0.531 0.005 -0.002 0.300
C9 N2 #12 O4 1 45 32 0 117.579 -0.603 0.010 -0.005 0.300
O4 N2 #12 C9 32 45 1 0 117.579 -0.603 0.005 -0.002 0.300
O3 N2 #12 O4 32 45 32 0 124.735 -3.301 0.005 -0.013 0.300
O4 N2 #12 O3 32 45 32 0 124.735 -3.301 0.005 -0.013 0.300
C7 N3 #13 O5 20 45 32 0 117.226 -1.667 0.001 -0.002 0.300
O5 N3 #13 C7 32 45 20 0 117.226 -1.667 0.001 -0.002 0.300
C7 N3 #13 O6 20 45 32 0 116.807 -2.086 0.001 -0.002 0.300
O6 N3 #13 C7 32 45 20 0 116.807 -2.086 0.002 -0.003 0.300
O5 N3 #13 O6 32 45 32 0 125.966 -2.070 0.001 -0.002 0.300
O6 N3 #13 O5 32 45 32 0 125.966 -2.070 0.002 -0.003 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -2.0833
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C9 N1 O1 O2 #15 1 45 32 32 -1.356 0.006 0.150
C9 N1 O2 O1 #14 1 45 32 32 1.358 0.006 0.150
O1 N1 O2 C9 #9 32 45 32 1 -1.473 0.007 0.150
C9 N2 O3 O4 #17 1 45 32 32 1.833 0.011 0.150
C9 N2 O4 O3 #16 1 45 32 32 -1.832 0.011 0.150
O3 N2 O4 C9 #9 32 45 32 1 1.976 0.013 0.150
C7 N3 O5 O6 #19 20 45 32 32 -0.316 0.000 0.150
C7 N3 O6 O5 #18 20 45 32 32 0.315 0.000 0.150
O5 N3 O6 C7 #7 32 45 32 20 -0.347 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0552
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C4 #4 C3 #3 C2 20 20 1 1 5 -15.634 0.295 0.000 0.000 0.350
C1 C4 #4 C3 #3 C10 20 20 1 1 0 -123.343 0.347 0.000 0.000 0.350
C1 C4 #4 C3 #3 H3 20 20 1 5 0 108.261 0.328 0.000 0.000 0.361
C1 C4 #4 C5 #5 C6 20 20 20 20 4 16.167 0.000 0.000 0.000 0.000
C1 C4 #4 C5 #5 C8 20 20 20 20 0 105.788 0.174 0.000 0.000 0.200
C1 C4 #4 C5 #5 H5 20 20 20 5 0 -108.795 0.262 -0.057 0.000 0.307
C1 C6 #6 C5 #5 C4 20 20 20 20 4 -16.281 0.000 0.000 0.000 0.000
C1 C6 #6 C5 #5 C8 20 20 20 20 0 -121.334 0.200 0.000 0.000 0.200
C1 C6 #6 C5 #5 H5 20 20 20 5 0 109.762 0.267 -0.057 0.000 0.307
C1 C6 #6 C7 #7 C2 20 20 20 1 5 -1.697 0.236 0.000 0.000 0.236
C1 C6 #6 C7 #7 C8 20 20 20 20 0 106.543 0.176 0.000 0.000 0.200
C1 C6 #6 C7 #7 N3 20 20 20 45 0 -133.124 0.177 0.000 0.000 0.200
C1 C9 #9 C2 #2 C3 20 1 1 1 5 -54.000 -0.328 0.200 -0.800 1.500
C1 C9 #9 C2 #2 C7 20 1 1 20 5 47.953 -0.130 0.200 -0.800 1.500
C1 C9 #9 C2 #2 H2 20 1 1 5 0 178.813 0.000 0.000 0.000 0.300
C1 C9 #9 N1 #11 O1 20 1 45 32 0 -144.411 0.064 0.000 0.000 0.100
C1 C9 #9 N1 #11 O2 20 1 45 32 0 34.060 0.039 0.000 0.000 0.100
C1 C9 #9 N2 #12 O3 20 1 45 32 0 148.690 0.053 0.000 0.000 0.100
C1 C9 #9 N2 #12 O4 20 1 45 32 0 -29.242 0.052 0.000 0.000 0.100
C2 C3 #3 C4 #4 C5 1 1 20 20 0 76.526 0.062 0.000 0.000 0.350
C2 C3 #3 C4 #4 H4 1 1 20 5 0 -152.620 0.151 0.000 0.000 0.350
C2 C3 #3 C10 #10 C8 1 1 1 20 5 -54.234 -0.334 0.200 -0.800 1.500
C2 C3 #3 C10 #10 H8 1 1 1 5 0 63.663 -0.042 0.639 -0.630 0.264
C2 C3 #3 C10 #10 H9 1 1 1 5 0 -171.566 0.003 0.639 -0.630 0.264
C2 C7 #7 C6 #6 C5 1 20 20 20 0 -91.312 -0.020 -0.063 -0.064 0.140
C2 C7 #7 C6 #6 H6 1 20 20 5 0 144.333 0.258 0.067 0.081 0.347
C2 C7 #7 C8 #8 C5 1 20 20 20 0 87.160 -0.037 -0.063 -0.064 0.140
C2 C7 #7 C8 #8 C10 1 20 20 1 5 -15.656 0.199 0.000 0.000 0.236
C2 C7 #7 C8 #8 H7 1 20 20 5 0 -153.648 0.160 0.067 0.081 0.347
C2 C7 #7 N3 #13 O5 1 20 45 32 0 -107.079 0.000 0.000 0.000 0.000
C2 C7 #7 N3 #13 O6 1 20 45 32 0 72.567 0.000 0.000 0.000 0.000
C2 C9 #9 C1 #1 C4 1 1 20 20 5 42.551 0.068 0.000 0.000 0.350
C2 C9 #9 C1 #1 C6 1 1 20 20 5 -48.469 0.031 0.000 0.000 0.350
C2 C9 #9 C1 #1 H1 1 1 20 5 0 178.010 0.001 0.000 0.000 0.350
C2 C9 #9 N1 #11 O1 1 1 45 32 0 -33.533 0.041 0.000 0.000 0.100
C2 C9 #9 N1 #11 O2 1 1 45 32 0 144.939 0.063 0.000 0.000 0.100
C2 C9 #9 N2 #12 O3 1 1 45 32 0 38.772 0.028 0.000 0.000 0.100
C2 C9 #9 N2 #12 O4 1 1 45 32 0 -139.160 0.077 0.000 0.000 0.100
C3 C2 #2 C7 #7 C6 1 1 20 20 0 76.873 0.064 0.000 0.000 0.350
C3 C2 #2 C7 #7 C8 1 1 20 20 5 -16.482 0.289 0.000 0.000 0.350
C3 C2 #2 C7 #7 N3 1 1 20 45 0 -150.419 0.171 0.000 0.000 0.350
C3 C2 #2 C9 #9 N1 1 1 1 45 0 -175.076 0.005 0.000 0.000 0.300
C3 C2 #2 C9 #9 N2 1 1 1 45 0 66.091 0.008 0.000 0.000 0.300
C3 C4 #4 C1 #1 C6 1 20 20 20 0 86.542 -0.040 -0.063 -0.064 0.140
C3 C4 #4 C1 #1 C9 1 20 20 1 5 -17.069 0.192 0.000 0.000 0.236
C3 C4 #4 C1 #1 H1 1 20 20 5 0 -155.542 0.141 0.067 0.081 0.347
C3 C4 #4 C5 #5 C6 1 20 20 20 0 -89.956 -0.026 -0.063 -0.064 0.140
C3 C4 #4 C5 #5 C8 1 20 20 20 5 -0.336 0.236 0.000 0.000 0.236
C3 C4 #4 C5 #5 H5 1 20 20 5 0 145.081 0.250 0.067 0.081 0.347
C3 C10 #10 C8 #8 C5 1 1 20 20 5 -49.514 0.026 0.000 0.000 0.350
C3 C10 #10 C8 #8 C7 1 1 20 20 5 41.206 0.078 0.000 0.000 0.350
C3 C10 #10 C8 #8 H7 1 1 20 5 0 178.009 0.001 0.000 0.000 0.350
C4 C1 #1 C6 #6 C5 20 20 20 20 4 16.096 0.000 0.000 0.000 0.000
C4 C1 #1 C6 #6 C7 20 20 20 20 0 -72.506 0.021 0.000 0.000 0.200
C4 C1 #1 C6 #6 H6 20 20 20 5 0 141.418 0.214 -0.057 0.000 0.307
C4 C1 #1 C9 #9 N1 20 20 1 45 0 163.529 0.061 0.000 0.000 0.350
C4 C1 #1 C9 #9 N2 20 20 1 45 0 -77.064 0.065 0.000 0.000 0.350
C4 C3 #3 C2 #2 C7 20 1 1 20 0 -64.012 0.003 0.000 0.000 0.300
C4 C3 #3 C2 #2 C9 20 1 1 1 5 43.492 0.057 0.200 -0.800 1.500
C4 C3 #3 C2 #2 H2 20 1 1 5 0 173.862 0.008 0.000 0.000 0.300
C4 C3 #3 C10 #10 C8 20 1 1 20 5 50.232 -0.213 0.200 -0.800 1.500
C4 C3 #3 C10 #10 H8 20 1 1 5 0 168.129 0.028 0.000 0.000 0.300
C4 C3 #3 C10 #10 H9 20 1 1 5 0 -67.100 0.010 0.000 0.000 0.300
C4 C5 #5 C6 #6 C7 20 20 20 20 0 88.105 0.090 0.000 0.000 0.200
C4 C5 #5 C6 #6 H6 20 20 20 5 0 -144.479 0.192 -0.057 0.000 0.307
C4 C5 #5 C8 #8 C7 20 20 20 20 0 -72.351 0.020 0.000 0.000 0.200
C4 C5 #5 C8 #8 C10 20 20 20 1 5 31.657 0.108 0.000 0.000 0.236
C4 C5 #5 C8 #8 H7 20 20 20 5 0 166.608 0.035 -0.057 0.000 0.307
C5 C4 #4 C1 #1 C6 20 20 20 20 4 -15.840 0.000 0.000 0.000 0.000
C5 C4 #4 C1 #1 C9 20 20 20 1 0 -119.450 0.075 -0.063 -0.064 0.140
C5 C4 #4 C1 #1 H1 20 20 20 5 0 102.077 0.222 -0.057 0.000 0.307
C5 C4 #4 C3 #3 C10 20 20 1 1 5 -31.184 0.164 0.000 0.000 0.350
C5 C4 #4 C3 #3 H3 20 20 1 5 0 -159.580 0.094 0.000 0.000 0.361
C5 C6 #6 C1 #1 C9 20 20 20 1 0 120.643 0.077 -0.063 -0.064 0.140
C5 C6 #6 C1 #1 H1 20 20 20 5 0 -102.354 0.224 -0.057 0.000 0.307
C5 C6 #6 C7 #7 C8 20 20 20 20 4 16.928 0.000 0.000 0.000 0.000
C5 C6 #6 C7 #7 N3 20 20 20 45 0 137.261 0.162 0.000 0.000 0.200
C5 C8 #8 C7 #7 C6 20 20 20 20 4 -16.656 0.000 0.000 0.000 0.000
C5 C8 #8 C7 #7 N3 20 20 20 45 0 -138.898 0.155 0.000 0.000 0.200
C5 C8 #8 C10 #10 H8 20 20 1 5 0 -167.534 0.037 0.000 0.000 0.361
C5 C8 #8 C10 #10 H9 20 20 1 5 0 68.386 0.017 0.000 0.000 0.361
C6 C1 #1 C4 #4 H4 20 20 20 5 0 -136.756 0.244 -0.057 0.000 0.307
C6 C1 #1 C9 #9 N1 20 20 1 45 0 72.509 0.036 0.000 0.000 0.350
C6 C1 #1 C9 #9 N2 20 20 1 45 0 -168.084 0.033 0.000 0.000 0.350
C6 C5 #5 C4 #4 H4 20 20 20 5 0 138.522 0.233 -0.057 0.000 0.307
C6 C5 #5 C8 #8 C7 20 20 20 20 4 16.883 0.000 0.000 0.000 0.000
C6 C5 #5 C8 #8 C10 20 20 20 1 0 120.891 0.077 -0.063 -0.064 0.140
C6 C5 #5 C8 #8 H7 20 20 20 5 0 -104.159 0.236 -0.057 0.000 0.307
C6 C7 #7 C2 #2 C9 20 20 1 1 5 -29.101 0.183 0.000 0.000 0.350
C6 C7 #7 C2 #2 H2 20 20 1 5 0 -162.074 0.074 0.000 0.000 0.361
C6 C7 #7 C8 #8 C10 20 20 20 1 0 -119.472 0.075 -0.063 -0.064 0.140
C6 C7 #7 C8 #8 H7 20 20 20 5 0 102.536 0.225 -0.057 0.000 0.307
C6 C7 #7 N3 #13 O5 20 20 45 32 0 18.154 0.000 0.000 0.000 0.000
C6 C7 #7 N3 #13 O6 20 20 45 32 0 -162.200 0.000 0.000 0.000 0.000
C7 C2 #2 C3 #3 C10 20 1 1 1 5 43.898 0.039 0.200 -0.800 1.500
C7 C2 #2 C3 #3 H3 20 1 1 5 0 172.780 0.011 0.000 0.000 0.300
C7 C2 #2 C9 #9 N1 20 1 1 45 0 -73.123 0.034 0.000 0.000 0.300
C7 C2 #2 C9 #9 N2 20 1 1 45 0 168.044 0.028 0.000 0.000 0.300
C7 C6 #6 C1 #1 C9 20 20 20 1 5 32.041 0.105 0.000 0.000 0.236
C7 C6 #6 C1 #1 H1 20 20 20 5 0 169.044 0.024 -0.057 0.000 0.307
C7 C6 #6 C5 #5 C8 20 20 20 20 4 -16.948 0.000 0.000 0.000 0.000
C7 C6 #6 C5 #5 H5 20 20 20 5 0 -145.852 0.182 -0.057 0.000 0.307
C7 C8 #8 C5 #5 H5 20 20 20 5 0 143.127 0.202 -0.057 0.000 0.307
C7 C8 #8 C10 #10 H8 20 20 1 5 0 -76.814 0.066 0.000 0.000 0.361
C7 C8 #8 C10 #10 H9 20 20 1 5 0 159.105 0.098 0.000 0.000 0.361
C8 C5 #5 C4 #4 H4 20 20 20 5 0 -131.857 0.269 -0.057 0.000 0.307
C8 C5 #5 C6 #6 H6 20 20 20 5 0 110.469 0.270 -0.057 0.000 0.307
C8 C7 #7 C2 #2 C9 20 20 1 1 0 -122.457 0.349 0.000 0.000 0.350
C8 C7 #7 C2 #2 H2 20 20 1 5 0 104.570 0.305 0.000 0.000 0.361
C8 C7 #7 C6 #6 H6 20 20 20 5 0 -107.427 0.255 -0.057 0.000 0.307
C8 C7 #7 N3 #13 O5 20 20 45 32 0 123.023 0.000 0.000 0.000 0.000
C8 C7 #7 N3 #13 O6 20 20 45 32 0 -57.331 0.000 0.000 0.000 0.000
C8 C10 #10 C3 #3 H3 20 1 1 5 0 177.454 0.001 0.000 0.000 0.300
C9 C1 #1 C4 #4 H4 1 20 20 5 0 119.634 0.425 0.067 0.081 0.347
C9 C1 #1 C6 #6 H6 1 20 20 5 0 -114.035 0.426 0.067 0.081 0.347
C9 C2 #2 C3 #3 C10 1 1 1 1 0 151.402 0.316 0.103 0.681 0.332
C9 C2 #2 C3 #3 H3 1 1 1 5 0 -79.716 -0.169 0.639 -0.630 0.264
C9 C2 #2 C7 #7 N3 1 1 20 45 0 103.606 0.289 0.000 0.000 0.350
C10 C3 #3 C2 #2 H2 1 1 1 5 0 -78.229 -0.163 0.639 -0.630 0.264
C10 C3 #3 C4 #4 H4 1 1 20 5 0 99.670 0.260 0.000 0.000 0.350
C10 C8 #8 C5 #5 H5 1 20 20 5 0 -112.866 0.424 0.067 0.081 0.347
C10 C8 #8 C7 #7 N3 1 20 20 45 0 118.286 0.200 0.000 0.000 0.200
N1 C9 #9 C1 #1 H1 45 1 20 5 0 -61.012 0.000 0.000 0.000 0.350
N1 C9 #9 C2 #2 H2 45 1 1 5 0 57.736 0.001 0.000 0.000 0.300
N1 C9 #9 N2 #12 O3 45 1 45 32 0 -85.999 0.040 0.000 0.000 0.100
N1 C9 #9 N2 #12 O4 45 1 45 32 0 96.069 0.066 0.000 0.000 0.100
N2 C9 #9 C1 #1 H1 45 1 20 5 0 58.395 0.001 0.000 0.000 0.350
N2 C9 #9 C2 #2 H2 45 1 1 5 0 -61.096 0.000 0.000 0.000 0.300
N2 C9 #9 N1 #11 O1 45 1 45 32 0 90.598 0.052 0.000 0.000 0.100
N2 C9 #9 N1 #11 O2 45 1 45 32 0 -90.931 0.052 0.000 0.000 0.100
N3 C7 #7 C2 #2 H2 45 20 1 5 0 -29.366 0.181 0.000 0.000 0.350
N3 C7 #7 C6 #6 H6 45 20 20 5 0 12.906 0.178 0.000 0.000 0.200
N3 C7 #7 C8 #8 H7 45 20 20 5 0 -19.706 0.151 0.000 0.000 0.200
H1 C1 #1 C4 #4 H4 5 20 20 5 0 -18.839 0.329 0.000 0.000 0.424
H1 C1 #1 C6 #6 H6 5 20 20 5 0 22.968 0.288 0.000 0.000 0.424
H2 C2 #2 C3 #3 H3 5 1 1 5 0 50.654 -0.578 0.284 -1.386 0.314
H3 C3 #3 C4 #4 H4 5 1 20 5 0 -28.726 0.183 0.000 0.000 0.344
H3 C3 #3 C10 #10 H8 5 1 1 5 0 -64.649 -0.924 0.284 -1.386 0.314
H3 C3 #3 C10 #10 H9 5 1 1 5 0 60.122 -0.829 0.284 -1.386 0.314
H4 C4 #4 C5 #5 H5 5 20 20 5 0 13.559 0.373 0.000 0.000 0.424
H5 C5 #5 C6 #6 H6 5 20 20 5 0 -18.435 0.333 0.000 0.000 0.424
H5 C5 #5 C8 #8 H7 5 20 20 5 0 22.085 0.297 0.000 0.000 0.424
H7 C8 #8 C10 #10 H8 5 20 1 5 0 59.989 0.000 0.000 0.000 0.344
H7 C8 #8 C10 #10 H9 5 20 1 5 0 -64.092 0.004 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 12.0981
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-31.643 22.593 63.500 -40.907 -54.863 0.627
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 C2 #2 2.863 1.558 2.623 -1.065 0.000 3.938 0.068
C6 #6 C3 #3 2.844 1.686 2.798 -1.112 0.000 3.938 0.068
C7 #7 C4 #4 2.606 4.242 6.179 -1.938 0.000 3.938 0.068
C8 #8 C1 #1 3.106 0.510 1.143 -0.632 0.000 3.938 0.068
C9 #9 C5 #5 3.241 0.235 0.715 -0.480 0.000 3.938 0.068
C9 #9 C8 #8 3.551 -0.020 0.246 -0.266 0.000 3.938 0.068
C10 #10 C1 #1 3.537 -0.015 0.258 -0.273 0.000 3.938 0.068
C10 #10 C6 #6 3.226 0.260 0.755 -0.496 0.000 3.938 0.068
C10 #10 C9 #9 3.678 -0.052 0.160 -0.212 0.000 3.938 0.068
N1 #11 C3 #3 3.809 -0.064 0.124 -0.187 0.000 3.984 0.070
N1 #11 C4 #4 3.810 -0.064 0.123 -0.187 0.000 3.984 0.070
N1 #11 C5 #5 4.277 -0.060 0.028 -0.088 0.000 3.984 0.070
N1 #11 C6 #6 3.033 0.888 1.705 -0.817 0.000 3.984 0.070
N1 #11 C7 #7 3.065 0.765 1.529 -0.763 15.409 3.984 0.070
N1 #11 C8 #8 4.487 -0.049 0.015 -0.064 0.000 3.984 0.070
N2 #12 C3 #3 2.943 1.324 2.315 -0.992 0.000 3.984 0.070
N2 #12 C4 #4 3.104 0.638 1.343 -0.705 0.000 3.984 0.070
N2 #12 C5 #5 4.329 -0.057 0.024 -0.081 0.000 3.984 0.070
N2 #12 C6 #6 3.799 -0.063 0.127 -0.190 0.000 3.984 0.070
N2 #12 C7 #7 3.809 -0.064 0.123 -0.187 12.441 3.984 0.070
N2 #12 C10 #10 4.427 -0.052 0.018 -0.070 0.000 3.984 0.070
N3 #13 C1 #1 3.694 -0.048 0.180 -0.228 0.000 3.984 0.070
N3 #13 C3 #3 3.686 -0.046 0.185 -0.232 0.000 3.984 0.070
N3 #13 C4 #4 4.083 -0.068 0.051 -0.119 0.000 3.984 0.070
N3 #13 C5 #5 3.445 0.059 0.419 -0.360 0.000 3.984 0.070
N3 #13 C9 #9 3.421 0.078 0.454 -0.376 27.542 3.984 0.070
N3 #13 C10 #10 3.534 0.004 0.309 -0.305 0.000 3.984 0.070
N3 #13 N1 #11 3.453 0.086 0.479 -0.393 60.580 4.028 0.072
O1 #14 C1 #1 3.582 -0.058 0.143 -0.201 0.000 3.795 0.069
O1 #14 C2 #2 2.798 1.339 2.332 -0.993 0.000 3.795 0.069
O1 #14 C3 #3 4.281 -0.048 0.014 -0.063 0.000 3.795 0.069
O1 #14 C6 #6 3.797 -0.069 0.068 -0.137 0.000 3.795 0.069
O1 #14 C7 #7 3.355 0.010 0.318 -0.308 -12.222 3.795 0.069
O1 #14 N2 #12 3.024 0.564 1.235 -0.671 -33.701 3.850 0.070
O1 #14 N3 #13 3.304 0.079 0.458 -0.379 -41.132 3.850 0.070
O2 #15 C1 #1 2.800 1.323 2.309 -0.986 0.000 3.795 0.069
O2 #15 C2 #2 3.593 -0.060 0.138 -0.197 0.000 3.795 0.069
O2 #15 C4 #4 4.314 -0.047 0.013 -0.059 0.000 3.795 0.069
O2 #15 C6 #6 3.339 0.019 0.337 -0.318 0.000 3.795 0.069
O2 #15 C7 #7 3.843 -0.068 0.059 -0.127 -10.689 3.795 0.069
O2 #15 N2 #12 3.028 0.550 1.214 -0.664 -33.648 3.850 0.070
O2 #15 N3 #13 4.204 -0.056 0.022 -0.079 -32.435 3.850 0.070
O3 #16 C1 #1 3.601 -0.060 0.134 -0.194 0.000 3.795 0.069
O3 #16 C2 #2 2.817 1.230 2.181 -0.951 0.000 3.795 0.069
O3 #16 C3 #3 3.262 0.074 0.443 -0.370 0.000 3.795 0.069
O3 #16 C4 #4 3.910 -0.067 0.047 -0.114 0.000 3.795 0.069
O3 #16 C7 #7 4.308 -0.047 0.013 -0.060 -9.548 3.795 0.069
O3 #16 N1 #11 2.986 0.682 1.409 -0.727 -34.114 3.850 0.070
O3 #16 O1 #14 3.202 0.010 0.349 -0.339 27.609 3.620 0.076
O3 #16 O2 #15 3.885 -0.065 0.031 -0.096 22.817 3.620 0.076
O4 #17 C1 #1 2.772 1.499 2.551 -1.052 0.000 3.795 0.069
O4 #17 C2 #2 3.560 -0.055 0.154 -0.210 0.000 3.795 0.069
O4 #17 C3 #3 3.662 -0.066 0.109 -0.174 0.000 3.795 0.069
O4 #17 C4 #4 3.372 0.001 0.299 -0.298 0.000 3.795 0.069
O4 #17 C6 #6 4.276 -0.048 0.015 -0.063 0.000 3.795 0.069
O4 #17 N1 #11 3.077 0.423 1.022 -0.600 -33.123 3.850 0.070
O4 #17 O1 #14 3.977 -0.060 0.022 -0.082 22.297 3.620 0.076
O4 #17 O2 #15 3.326 -0.044 0.221 -0.265 26.597 3.620 0.076
O5 #18 C1 #1 3.960 -0.065 0.040 -0.104 0.000 3.795 0.069
O5 #18 C2 #2 3.397 -0.010 0.274 -0.284 0.000 3.795 0.069
O5 #18 C5 #5 4.010 -0.062 0.034 -0.096 0.000 3.795 0.069
O5 #18 C6 #6 2.832 1.146 2.063 -0.918 0.000 3.795 0.069
O5 #18 C8 #8 3.510 -0.046 0.184 -0.230 0.000 3.795 0.069
O5 #18 C9 #9 3.773 -0.069 0.074 -0.143 -21.697 3.795 0.069
O5 #18 N1 #11 3.373 0.028 0.359 -0.331 -40.347 3.850 0.070
O5 #18 O1 #14 3.248 -0.015 0.295 -0.310 27.230 3.620 0.076
O5 #18 O2 #15 3.818 -0.069 0.038 -0.108 23.215 3.620 0.076
O6 #19 C2 #2 3.115 0.254 0.752 -0.498 0.000 3.795 0.069
O6 #19 C3 #3 4.092 -0.058 0.026 -0.084 0.000 3.795 0.069
O6 #19 C5 #5 4.229 -0.051 0.017 -0.068 0.000 3.795 0.069
O6 #19 C6 #6 3.694 -0.067 0.097 -0.165 0.000 3.795 0.069
O6 #19 C8 #8 2.997 0.509 1.148 -0.639 0.000 3.795 0.069
O6 #19 C9 #9 4.265 -0.049 0.015 -0.064 -19.226 3.795 0.069
O6 #19 C10 #10 3.640 -0.064 0.117 -0.181 0.000 3.795 0.069
O6 #19 N1 #11 4.367 -0.048 0.013 -0.061 -31.265 3.850 0.070
O6 #19 O1 #14 3.964 -0.061 0.023 -0.084 22.368 3.620 0.076
H1 #20 C2 #2 3.355 -0.021 0.068 -0.089 0.000 3.599 0.028
H1 #20 C3 #3 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H1 #20 C5 #5 2.840 0.209 0.470 -0.261 0.000 3.599 0.028
H1 #20 C7 #7 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028
H1 #20 N1 #11 2.982 0.122 0.335 -0.212 0.000 3.667 0.028
H1 #20 N2 #12 2.960 0.141 0.364 -0.223 0.000 3.667 0.028
H1 #20 O2 #15 2.800 0.096 0.325 -0.229 0.000 3.368 0.034
H1 #20 O4 #17 2.752 0.139 0.395 -0.256 0.000 3.368 0.034
H2 #21 C1 #1 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H2 #21 C4 #4 3.396 -0.024 0.058 -0.082 0.000 3.599 0.028
H2 #21 C5 #5 3.857 -0.024 0.011 -0.036 0.000 3.599 0.028
H2 #21 C6 #6 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H2 #21 C8 #8 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H2 #21 C10 #10 2.871 0.175 0.419 -0.244 0.000 3.599 0.028
H2 #21 N1 #11 2.922 0.176 0.419 -0.242 0.000 3.667 0.028
H2 #21 N2 #12 2.929 0.169 0.408 -0.238 0.000 3.667 0.028
H2 #21 N3 #13 2.766 0.401 0.746 -0.345 0.000 3.667 0.028
H2 #21 O1 #14 2.718 0.175 0.453 -0.277 0.000 3.368 0.034
H2 #21 O3 #16 2.753 0.138 0.393 -0.256 0.000 3.368 0.034
H2 #21 O5 #18 3.665 -0.028 0.012 -0.040 0.000 3.368 0.034
H2 #21 O6 #19 2.918 0.026 0.202 -0.175 0.000 3.368 0.034
H3 #22 C1 #1 3.184 0.004 0.128 -0.125 0.000 3.599 0.028
H3 #22 C5 #5 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028
H3 #22 C6 #6 3.850 -0.024 0.012 -0.036 0.000 3.599 0.028
H3 #22 C7 #7 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H3 #22 C8 #8 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H3 #22 C9 #9 2.887 0.159 0.394 -0.235 0.000 3.599 0.028
H3 #22 N2 #12 2.839 0.277 0.569 -0.291 0.000 3.667 0.028
H3 #22 O3 #16 2.883 0.043 0.232 -0.190 0.000 3.368 0.034
H3 #22 O4 #17 3.489 -0.033 0.022 -0.055 0.000 3.368 0.034
H3 #22 H2 #21 2.612 0.006 0.106 -0.100 0.000 2.970 0.022
H4 #23 C2 #2 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H4 #23 C6 #6 3.099 0.028 0.176 -0.149 0.000 3.599 0.028
H4 #23 C7 #7 3.688 -0.027 0.020 -0.048 0.000 3.599 0.028
H4 #23 C8 #8 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028
H4 #23 C9 #9 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028
H4 #23 C10 #10 3.099 0.028 0.176 -0.148 0.000 3.599 0.028
H4 #23 N2 #12 3.544 -0.027 0.043 -0.069 0.000 3.667 0.028
H4 #23 O4 #17 3.482 -0.033 0.022 -0.055 0.000 3.368 0.034
H4 #23 H1 #20 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H4 #23 H3 #22 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H5 #24 C1 #1 2.927 0.124 0.338 -0.215 0.000 3.599 0.028
H5 #24 C3 #3 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028
H5 #24 C7 #7 3.131 0.017 0.156 -0.139 0.000 3.599 0.028
H5 #24 C10 #10 3.203 0.000 0.120 -0.120 0.000 3.599 0.028
H5 #24 H4 #23 2.623 0.004 0.101 -0.097 0.000 2.970 0.022
H6 #25 C2 #2 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028
H6 #25 C4 #4 3.137 0.016 0.153 -0.137 0.000 3.599 0.028
H6 #25 C8 #8 2.922 0.128 0.346 -0.217 0.000 3.599 0.028
H6 #25 C9 #9 3.229 -0.005 0.108 -0.114 0.000 3.599 0.028
H6 #25 N1 #11 3.438 -0.022 0.063 -0.084 0.000 3.667 0.028
H6 #25 N3 #13 2.888 0.214 0.475 -0.261 0.000 3.667 0.028
H6 #25 O2 #15 3.427 -0.034 0.028 -0.062 0.000 3.368 0.034
H6 #25 O5 #18 2.677 0.228 0.533 -0.305 0.000 3.368 0.034
H6 #25 H1 #20 2.651 -0.002 0.089 -0.090 0.000 2.970 0.022
H6 #25 H5 #24 2.612 0.006 0.106 -0.100 0.000 2.970 0.022
H7 #26 C2 #2 3.483 -0.027 0.042 -0.069 0.000 3.599 0.028
H7 #26 C3 #3 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H7 #26 C4 #4 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H7 #26 C6 #6 2.853 0.194 0.447 -0.253 0.000 3.599 0.028
H7 #26 N3 #13 2.794 0.349 0.672 -0.323 0.000 3.667 0.028
H7 #26 O5 #18 3.641 -0.029 0.013 -0.041 0.000 3.368 0.034
H7 #26 O6 #19 3.006 -0.003 0.142 -0.144 0.000 3.368 0.034
H7 #26 H5 #24 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022
H8 #27 C2 #2 2.718 0.399 0.745 -0.346 0.000 3.599 0.028
H8 #27 C4 #4 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H8 #27 C5 #5 3.394 -0.024 0.059 -0.082 0.000 3.599 0.028
H8 #27 C7 #7 2.823 0.230 0.501 -0.271 0.000 3.599 0.028
H8 #27 N3 #13 3.565 -0.027 0.040 -0.067 0.000 3.667 0.028
H8 #27 O6 #19 3.304 -0.034 0.044 -0.078 0.000 3.368 0.034
H8 #27 H2 #21 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022
H8 #27 H3 #22 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H8 #27 H7 #26 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H9 #28 C2 #2 3.430 -0.025 0.051 -0.077 0.000 3.599 0.028
H9 #28 C4 #4 2.750 0.340 0.661 -0.321 0.000 3.599 0.028
H9 #28 C5 #5 2.716 0.403 0.751 -0.348 0.000 3.599 0.028
H9 #28 C7 #7 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028
H9 #28 H3 #22 2.628 0.003 0.098 -0.096 0.000 2.970 0.022
H9 #28 H4 #23 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H9 #28 H7 #26 2.697 -0.009 0.072 -0.081 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-((HYDROXYIMINO)(METHYLTHIO)METHYL)-1-METHYLPYRIDINIUM CHL 981051408
New Structure Name/Conformational Index: CUJYUB10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S O1 #2 -O- C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CR C6 #8 CB
C7 #9 C=N C8 #10 CR N1 #11 NPD+ N2 #12 N=C
H1 #13 HO H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC H11 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 O1 #2 6 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 1 C6 #8 37
C7 #9 3 C8 #10 1 N1 #11 58 N2 #12 9
H1 #13 21 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5
H9 #21 5 H10 #22 5 H11 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 N1 #11 1.000 N2 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 O1 #2 -0.337 C1 #3 -0.150 C2 #4 -0.150
C3 #5 -0.150 C4 #6 0.211 C5 #7 0.488 C6 #8 0.447
C7 #9 0.505 C8 #10 0.230 N1 #11 -0.210 N2 #12 -0.513
H1 #13 0.400 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 77.34275
Bond Stretching 2.45778
Angle Bending 6.13781
Out-of-Plane Bending 0.01620
Stretch-Bend 1.22785
Bond Torsion
Rotatable Bonds 7.92815
Ring Bonds 0.09449
Total Torsion 8.02265
Nonbonded
vdW Repulsion 51.89514
vdW Attraction -25.25206
Net vdW 26.64309
Electrostatic 32.83737
RMS gradient = 3.00E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C7 #9 15 3 0 1.759 1.748 0.011 0.029 3.536
S1 #1 C8 #10 15 1 0 1.807 1.805 0.002 0.001 2.893
O1 #2 N2 #12 6 9 0 1.399 1.395 0.004 0.005 4.491
O1 #2 H1 #13 6 21 0 0.977 0.972 0.005 0.017 7.794
C1 #3 C2 #4 37 37 0 1.389 1.374 0.015 0.082 5.573
C1 #3 C6 #8 37 37 0 1.402 1.374 0.028 0.304 5.573
C1 #3 H2 #14 37 5 0 1.089 1.084 0.005 0.010 5.306
C2 #4 C3 #5 37 37 0 1.385 1.374 0.011 0.050 5.573
C2 #4 H3 #15 37 5 0 1.090 1.084 0.006 0.012 5.306
C3 #5 C4 #6 37 37 0 1.389 1.374 0.015 0.089 5.573
C3 #5 H4 #16 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #6 N1 #11 37 58 0 1.355 1.326 0.029 0.438 7.432
C4 #6 H5 #17 37 5 0 1.088 1.084 0.004 0.005 5.306
C5 #7 N1 #11 1 58 0 1.478 1.451 0.027 0.222 4.329
C5 #7 H6 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #7 H7 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #7 H8 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #8 C7 #9 37 3 1 1.490 1.457 0.033 0.339 4.488
C6 #8 N1 #11 37 58 0 1.365 1.326 0.039 0.761 7.432
C7 #9 N2 #12 3 9 0 1.301 1.290 0.011 0.084 10.077
C8 #10 H9 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #10 H10 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #10 H11 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.4578
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C7 S1 #1 C8 3 15 1 0 100.175 97.326 2.849 0.231 1.325
N2 O1 #2 H1 9 6 21 0 104.013 101.592 2.421 0.141 1.115
C2 C1 #3 C6 37 37 37 0 119.990 119.977 0.013 0.000 0.669
C2 C1 #3 H2 37 37 5 0 119.018 120.571 -1.553 0.030 0.563
C6 C1 #3 H2 37 37 5 0 120.979 120.571 0.408 0.002 0.563
C1 C2 #4 C3 37 37 37 0 119.117 119.977 -0.860 0.011 0.669
C1 C2 #4 H3 37 37 5 0 120.394 120.571 -0.177 0.000 0.563
C3 C2 #4 H3 37 37 5 0 120.485 120.571 -0.086 0.000 0.563
C2 C3 #5 C4 37 37 37 0 119.519 119.977 -0.458 0.003 0.669
C2 C3 #5 H4 37 37 5 0 120.182 120.571 -0.389 0.002 0.563
C4 C3 #5 H4 37 37 5 0 120.298 120.571 -0.273 0.001 0.563
C3 C4 #6 N1 37 37 58 0 121.318 120.052 1.266 0.035 1.014
C3 C4 #6 H5 37 37 5 0 120.886 120.571 0.315 0.001 0.563
N1 C4 #6 H5 58 37 5 0 117.797 113.316 4.481 0.298 0.699
N1 C5 #7 H6 58 1 5 0 109.369 105.481 3.888 0.242 0.750
N1 C5 #7 H7 58 1 5 0 108.100 105.481 2.619 0.111 0.750
N1 C5 #7 H8 58 1 5 0 109.350 105.481 3.869 0.239 0.750
H6 C5 #7 H7 5 1 5 0 112.694 108.836 3.858 0.164 0.516
H6 C5 #7 H8 5 1 5 0 107.890 108.836 -0.946 0.010 0.516
H7 C5 #7 H8 5 1 5 0 109.402 108.836 0.566 0.004 0.516
C1 C6 #8 C7 37 37 3 1 120.476 114.475 6.001 0.604 0.798
C1 C6 #8 N1 37 37 58 0 119.885 120.052 -0.167 0.001 1.014
C7 C6 #8 N1 3 37 58 1 119.578 111.566 8.012 1.506 1.134
S1 C7 #9 C6 15 3 37 1 115.467 113.305 2.162 0.105 1.037
S1 C7 #9 N2 15 3 9 0 125.877 119.679 6.198 0.835 1.036
C6 C7 #9 N2 37 3 9 1 118.656 119.569 -0.913 0.018 0.997
S1 C8 #10 H9 15 1 5 0 109.063 109.609 -0.546 0.004 0.576
S1 C8 #10 H10 15 1 5 0 110.393 109.609 0.784 0.008 0.576
S1 C8 #10 H11 15 1 5 0 111.414 109.609 1.805 0.041 0.576
H9 C8 #10 H10 5 1 5 0 108.435 108.836 -0.401 0.002 0.516
H9 C8 #10 H11 5 1 5 0 108.184 108.836 -0.652 0.005 0.516
H10 C8 #10 H11 5 1 5 0 109.277 108.836 0.441 0.002 0.516
C4 N1 #11 C5 37 58 1 0 118.024 119.236 -1.212 0.033 1.003
C4 N1 #11 C6 37 58 37 0 120.164 122.710 -2.546 0.144 0.996
C5 N1 #11 C6 1 58 37 0 121.810 119.236 2.574 0.143 1.003
O1 N2 #12 C7 6 9 3 0 112.793 106.872 5.921 1.163 1.579
TOTAL ANGLE STRAIN ENERGY = 6.1378
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C7 S1 #1 C8 3 15 1 0 100.175 2.849 0.011 0.023 0.300
C8 S1 #1 C7 1 15 3 0 100.175 2.849 0.002 0.004 0.300
N2 O1 #2 H1 9 6 21 0 104.013 2.421 0.004 0.007 0.300
H1 O1 #2 N2 21 6 9 0 104.013 2.421 0.005 0.003 0.100
C2 C1 #3 C6 37 37 37 0 119.990 0.013 0.015 0.000 -0.411
C6 C1 #3 C2 37 37 37 0 119.990 0.013 0.028 0.000 -0.411
C2 C1 #3 H2 37 37 5 0 119.018 -1.553 0.015 -0.014 0.250
H2 C1 #3 C2 5 37 37 0 119.018 -1.553 0.005 -0.006 0.279
C6 C1 #3 H2 37 37 5 0 120.979 0.408 0.028 0.007 0.250
H2 C1 #3 C6 5 37 37 0 120.979 0.408 0.005 0.001 0.279
C1 C2 #4 C3 37 37 37 0 119.117 -0.860 0.015 0.013 -0.411
C3 C2 #4 C1 37 37 37 0 119.117 -0.860 0.011 0.010 -0.411
C1 C2 #4 H3 37 37 5 0 120.394 -0.177 0.015 -0.002 0.250
H3 C2 #4 C1 5 37 37 0 120.394 -0.177 0.006 -0.001 0.279
C3 C2 #4 H3 37 37 5 0 120.485 -0.086 0.011 -0.001 0.250
H3 C2 #4 C3 5 37 37 0 120.485 -0.086 0.006 0.000 0.279
C2 C3 #5 C4 37 37 37 0 119.519 -0.458 0.011 0.005 -0.411
C4 C3 #5 C2 37 37 37 0 119.519 -0.458 0.015 0.007 -0.411
C2 C3 #5 H4 37 37 5 0 120.182 -0.389 0.011 -0.003 0.250
H4 C3 #5 C2 5 37 37 0 120.182 -0.389 0.005 -0.001 0.279
C4 C3 #5 H4 37 37 5 0 120.298 -0.273 0.015 -0.003 0.250
H4 C3 #5 C4 5 37 37 0 120.298 -0.273 0.005 -0.001 0.279
C3 C4 #6 N1 37 37 58 0 121.318 1.266 0.015 0.014 0.300
N1 C4 #6 C3 58 37 37 0 121.318 1.266 0.029 0.028 0.300
C3 C4 #6 H5 37 37 5 0 120.886 0.315 0.015 0.003 0.250
H5 C4 #6 C3 5 37 37 0 120.886 0.315 0.004 0.001 0.279
N1 C4 #6 H5 58 37 5 0 117.797 4.481 0.029 0.100 0.300
H5 C4 #6 N1 5 37 58 0 117.797 4.481 0.004 0.004 0.100
N1 C5 #7 H6 58 1 5 0 109.369 3.888 0.027 0.080 0.300
H6 C5 #7 N1 5 1 58 0 109.369 3.888 -0.001 -0.001 0.100
N1 C5 #7 H7 58 1 5 0 108.100 2.619 0.027 0.054 0.300
H7 C5 #7 N1 5 1 58 0 108.100 2.619 -0.001 -0.001 0.100
N1 C5 #7 H8 58 1 5 0 109.350 3.869 0.027 0.080 0.300
H8 C5 #7 N1 5 1 58 0 109.350 3.869 0.001 0.001 0.100
H6 C5 #7 H7 5 1 5 0 112.694 3.858 -0.001 -0.001 0.115
H7 C5 #7 H6 5 1 5 0 112.694 3.858 -0.001 -0.001 0.115
H6 C5 #7 H8 5 1 5 0 107.890 -0.946 -0.001 0.000 0.115
H8 C5 #7 H6 5 1 5 0 107.890 -0.946 0.001 0.000 0.115
H7 C5 #7 H8 5 1 5 0 109.402 0.566 -0.001 0.000 0.115
H8 C5 #7 H7 5 1 5 0 109.402 0.566 0.001 0.000 0.115
C1 C6 #8 C7 37 37 3 1 120.476 6.001 0.028 0.093 0.217
C7 C6 #8 C1 3 37 37 1 120.476 6.001 0.033 0.090 0.179
C1 C6 #8 N1 37 37 58 0 119.885 -0.167 0.028 -0.004 0.300
N1 C6 #8 C1 58 37 37 0 119.885 -0.167 0.039 -0.005 0.300
C7 C6 #8 N1 3 37 58 1 119.578 8.012 0.033 0.202 0.300
N1 C6 #8 C7 58 37 3 1 119.578 8.012 0.039 0.237 0.300
S1 C7 #9 C6 15 3 37 2 115.467 2.162 0.011 0.029 0.500
C6 C7 #9 S1 37 3 15 2 115.467 2.162 0.033 0.055 0.300
S1 C7 #9 N2 15 3 9 0 125.877 6.198 0.011 0.084 0.500
N2 C7 #9 S1 9 3 15 0 125.877 6.198 0.011 0.051 0.300
C6 C7 #9 N2 37 3 9 2 118.656 -0.913 0.033 -0.023 0.300
N2 C7 #9 C6 9 3 37 2 118.656 -0.913 0.011 -0.008 0.300
S1 C8 #10 H9 15 1 5 0 109.063 -0.546 0.002 -0.001 0.255
H9 C8 #10 S1 5 1 15 0 109.063 -0.546 0.000 0.000 0.018
S1 C8 #10 H10 15 1 5 0 110.393 0.784 0.002 0.001 0.255
H10 C8 #10 S1 5 1 15 0 110.393 0.784 0.000 0.000 0.018
S1 C8 #10 H11 15 1 5 0 111.414 1.805 0.002 0.002 0.255
H11 C8 #10 S1 5 1 15 0 111.414 1.805 -0.001 0.000 0.018
H9 C8 #10 H10 5 1 5 0 108.435 -0.401 0.000 0.000 0.115
H10 C8 #10 H9 5 1 5 0 108.435 -0.401 0.000 0.000 0.115
H9 C8 #10 H11 5 1 5 0 108.184 -0.652 0.000 0.000 0.115
H11 C8 #10 H9 5 1 5 0 108.184 -0.652 -0.001 0.000 0.115
H10 C8 #10 H11 5 1 5 0 109.277 0.441 0.000 0.000 0.115
H11 C8 #10 H10 5 1 5 0 109.277 0.441 -0.001 0.000 0.115
C4 N1 #11 C5 37 58 1 0 118.024 -1.212 0.029 -0.027 0.300
C5 N1 #11 C4 1 58 37 0 118.024 -1.212 0.027 -0.025 0.300
C4 N1 #11 C6 37 58 37 0 120.164 -2.546 0.029 -0.057 0.300
C6 N1 #11 C4 37 58 37 0 120.164 -2.546 0.039 -0.075 0.300
C5 N1 #11 C6 1 58 37 0 121.810 2.574 0.027 0.053 0.300
C6 N1 #11 C5 37 58 1 0 121.810 2.574 0.039 0.076 0.300
O1 N2 #12 C7 6 9 3 0 112.793 5.921 0.004 0.017 0.300
C7 N2 #12 O1 3 9 6 0 112.793 5.921 0.011 0.049 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.2279
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 H2 #14 37 37 37 5 -1.131 0.000 0.015
C2 C1 H2 C6 #8 37 37 5 37 1.120 0.000 0.015
C6 C1 H2 C2 #4 37 37 5 37 -1.142 0.000 0.015
C1 C2 C3 H3 #15 37 37 37 5 0.663 0.000 0.015
C1 C2 H3 C3 #5 37 37 5 37 -0.671 0.000 0.015
C3 C2 H3 C1 #3 37 37 5 37 0.672 0.000 0.015
C2 C3 C4 H4 #16 37 37 37 5 0.252 0.000 0.015
C2 C3 H4 C4 #6 37 37 5 37 -0.253 0.000 0.015
C4 C3 H4 C2 #4 37 37 5 37 0.254 0.000 0.015
C3 C4 N1 H5 #17 37 37 58 5 -0.065 0.000 0.035
C3 C4 H5 N1 #11 37 37 5 58 0.064 0.000 0.035
N1 C4 H5 C3 #5 58 37 5 37 -0.062 0.000 0.035
C1 C6 C7 N1 #11 37 37 3 58 2.465 0.005 0.035
C1 C6 N1 C7 #9 37 37 58 3 -2.450 0.005 0.035
C7 C6 N1 C1 #3 3 37 58 37 2.443 0.005 0.035
S1 C7 C6 N2 #12 15 3 37 9 -0.167 0.000 0.130
S1 C7 N2 C6 #8 15 3 9 37 0.186 0.000 0.130
C6 C7 N2 S1 #1 37 3 9 15 -0.172 0.000 0.130
C4 N1 C5 C6 #8 37 58 1 37 0.433 0.000 0.025
C4 N1 C6 C5 #7 37 58 37 1 -0.442 0.000 0.025
C5 N1 C6 C4 #6 1 58 37 37 0.450 0.000 0.025
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0162
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C7 #9 C6 #8 C1 15 3 37 37 1 48.088 1.384 0.000 2.500 0.000
S1 C7 #9 C6 #8 N1 15 3 37 58 1 -134.746 1.261 0.000 2.500 0.000
S1 C7 #9 N2 #12 O1 15 3 9 6 0 -1.348 0.009 0.000 16.000 0.000
O1 N2 #12 C7 #9 C6 6 9 3 37 0 178.440 0.012 0.000 16.000 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 0.268 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H4 37 37 37 5 0 -179.441 0.001 0.000 7.000 0.000
C1 C6 #8 C7 #9 N2 37 37 3 9 1 -131.722 1.393 0.000 2.500 0.000
C1 C6 #8 N1 #11 C4 37 37 58 37 0 0.483 0.000 0.000 6.000 0.000
C1 C6 #8 N1 #11 C5 37 37 58 1 0 -178.997 0.002 0.000 6.000 0.000
C2 C1 #3 C6 #8 C7 37 37 37 3 0 177.410 0.014 0.000 7.000 0.000
C2 C1 #3 C6 #8 N1 37 37 37 58 0 0.253 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 N1 37 37 37 58 0 0.471 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H5 37 37 37 5 0 -179.605 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 -0.620 0.001 0.000 7.000 0.000
C3 C2 #4 C1 #3 H2 37 37 37 5 0 178.086 0.008 0.000 7.000 0.000
C3 C4 #6 N1 #11 C5 37 37 58 1 0 178.649 0.003 0.000 6.000 0.000
C3 C4 #6 N1 #11 C6 37 37 58 37 0 -0.851 0.001 0.000 6.000 0.000
C4 C3 #5 C2 #4 H3 37 37 37 5 0 179.499 0.001 0.000 7.000 0.000
C4 N1 #11 C5 #7 H6 37 58 1 5 0 -136.482 0.000 0.000 0.000 0.000
C4 N1 #11 C5 #7 H7 37 58 1 5 0 100.484 0.000 0.000 0.000 0.000
C4 N1 #11 C5 #7 H8 37 58 1 5 0 -18.541 0.000 0.000 0.000 0.000
C4 N1 #11 C6 #8 C7 37 58 37 3 0 -176.700 0.020 0.000 6.000 0.000
C5 N1 #11 C4 #6 H5 1 58 37 5 0 -1.278 0.003 0.000 6.000 0.000
C5 N1 #11 C6 #8 C7 1 58 37 3 0 3.820 0.027 0.000 6.000 0.000
C6 C1 #3 C2 #4 H3 37 37 37 5 0 -179.852 0.000 0.000 7.000 0.000
C6 C7 #9 S1 #1 C8 37 3 15 1 2 114.139 1.185 0.000 1.423 0.000
C6 N1 #11 C4 #6 H5 37 58 37 5 0 179.223 0.001 0.000 6.000 0.000
C6 N1 #11 C5 #7 H6 37 58 1 5 0 43.008 0.000 0.000 0.000 0.000
C6 N1 #11 C5 #7 H7 37 58 1 5 0 -80.026 0.000 0.000 0.000 0.000
C6 N1 #11 C5 #7 H8 37 58 1 5 0 160.949 0.000 0.000 0.000 0.000
C7 S1 #1 C8 #10 H9 3 15 1 5 0 -170.868 0.022 0.000 0.000 0.400
C7 S1 #1 C8 #10 H10 3 15 1 5 0 -51.829 0.018 0.000 0.000 0.400
C7 S1 #1 C8 #10 H11 3 15 1 5 0 69.780 0.026 0.000 0.000 0.400
C7 C6 #8 C1 #3 H2 3 37 37 5 0 -1.271 0.003 0.000 7.000 0.000
C7 N2 #12 O1 #2 H1 3 9 6 21 0 -167.837 0.160 0.000 3.600 0.000
C8 S1 #1 C7 #9 N2 1 15 3 9 0 -66.067 1.189 0.000 1.423 0.000
N1 C4 #6 C3 #5 H4 58 37 37 5 0 -179.821 0.000 0.000 7.000 0.000
N1 C6 #8 C1 #3 H2 58 37 37 5 0 -178.428 0.005 0.000 7.000 0.000
N1 C6 #8 C7 #9 N2 58 37 3 9 1 45.444 1.269 0.000 2.500 0.000
H2 C1 #3 C2 #4 H3 5 37 37 5 0 -1.145 0.003 0.000 7.000 0.000
H3 C2 #4 C3 #5 H4 5 37 37 5 0 -0.210 0.000 0.000 7.000 0.000
H4 C3 #5 C4 #6 H5 5 37 37 5 0 0.104 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.0226
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
67.409 26.643 51.895 -25.252 32.837 7.928
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 S1 #1 2.877 3.577 5.726 -2.148 10.639 4.057 0.117
C1 #3 S1 #1 3.189 2.310 4.123 -1.813 4.279 4.286 0.134
C2 #4 S1 #1 4.520 -0.121 0.067 -0.189 4.044 4.286 0.134
C4 #6 S1 #1 5.008 -0.079 0.017 -0.096 -5.139 4.286 0.134
C4 #6 C1 #3 2.745 4.693 6.766 -2.073 -2.820 4.193 0.068
C5 #7 S1 #1 4.355 -0.120 0.075 -0.196 -13.647 4.180 0.128
C5 #7 O1 #2 4.001 -0.061 0.032 -0.092 -13.481 3.771 0.068
C5 #7 C1 #3 3.768 -0.044 0.178 -0.222 -4.775 4.075 0.067
C5 #7 C2 #4 4.254 -0.062 0.038 -0.100 -5.647 4.075 0.067
C5 #7 C3 #5 3.727 -0.035 0.203 -0.238 -4.826 4.075 0.067
C6 #8 O1 #2 3.645 -0.042 0.164 -0.207 -10.158 3.936 0.063
C6 #8 C3 #5 2.764 4.410 6.398 -1.988 -5.938 4.193 0.068
C7 #9 C2 #4 3.784 -0.044 0.180 -0.224 -4.919 4.095 0.067
C7 #9 C3 #5 4.253 -0.063 0.041 -0.104 -5.843 4.095 0.067
C7 #9 C4 #6 3.718 -0.028 0.224 -0.251 7.039 4.095 0.067
C7 #9 C5 #7 2.882 1.546 2.606 -1.060 20.927 3.961 0.068
C8 #10 O1 #2 3.089 0.260 0.757 -0.497 -8.200 3.771 0.068
C8 #10 C1 #3 4.584 -0.047 0.014 -0.061 -2.473 4.075 0.067
C8 #10 C5 #7 4.435 -0.048 0.014 -0.062 8.310 3.938 0.068
C8 #10 C6 #8 3.784 -0.047 0.169 -0.216 6.681 4.075 0.067
N1 #11 S1 #1 3.888 -0.107 0.231 -0.337 4.927 4.092 0.121
N1 #11 C2 #4 2.777 2.325 3.627 -1.303 2.775 3.975 0.064
N2 #12 C1 #3 3.547 0.011 0.308 -0.297 5.327 4.015 0.066
N2 #12 C4 #6 4.228 -0.061 0.034 -0.095 -8.403 4.015 0.066
N2 #12 C5 #7 2.824 1.510 2.569 -1.059 -28.927 3.867 0.069
N2 #12 C8 #10 3.289 0.106 0.502 -0.397 -8.800 3.867 0.069
N2 #12 N1 #11 2.930 0.591 1.286 -0.695 9.003 3.736 0.072
H1 #13 C7 #9 3.023 -0.018 0.098 -0.116 16.365 3.299 0.033
H2 #14 S1 #1 2.917 0.790 1.401 -0.611 -6.228 3.929 0.044
H2 #14 C3 #5 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025
H2 #14 C4 #6 3.834 -0.024 0.021 -0.046 2.706 3.793 0.025
H2 #14 C7 #9 2.742 0.394 0.734 -0.340 6.756 3.633 0.027
H2 #14 N1 #11 3.387 -0.033 0.036 -0.068 -2.283 3.409 0.033
H3 #15 C4 #6 3.390 -0.003 0.099 -0.102 2.292 3.793 0.025
H3 #15 C6 #8 3.408 -0.005 0.093 -0.099 4.831 3.793 0.025
H3 #15 H2 #14 2.468 0.061 0.204 -0.144 2.225 2.970 0.022
H4 #16 C1 #3 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025
H4 #16 C6 #8 3.852 -0.024 0.020 -0.044 5.709 3.793 0.025
H4 #16 N1 #11 3.374 -0.033 0.037 -0.070 -2.291 3.409 0.033
H4 #16 H3 #15 2.485 0.051 0.189 -0.137 2.210 2.970 0.022
H5 #17 C1 #3 3.833 -0.024 0.022 -0.046 -1.924 3.793 0.025
H5 #17 C2 #4 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H5 #17 C5 #7 2.580 0.760 1.242 -0.482 6.931 3.599 0.028
H5 #17 C6 #8 3.329 0.008 0.123 -0.115 4.944 3.793 0.025
H5 #17 H4 #16 2.497 0.046 0.179 -0.133 2.200 2.970 0.022
H6 #18 S1 #1 3.822 -0.043 0.063 -0.107 0.000 3.929 0.044
H6 #18 O1 #2 3.561 -0.031 0.015 -0.045 0.000 3.325 0.035
H6 #18 C1 #3 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025
H6 #18 C4 #6 3.228 0.037 0.177 -0.140 0.000 3.793 0.025
H6 #18 C6 #8 2.686 0.765 1.222 -0.457 0.000 3.793 0.025
H6 #18 C7 #9 2.642 0.631 1.062 -0.431 0.000 3.633 0.027
H6 #18 C8 #10 3.539 -0.028 0.035 -0.063 0.000 3.599 0.028
H6 #18 N2 #12 2.643 0.425 0.802 -0.377 0.000 3.489 0.031
H7 #19 C4 #6 2.998 0.179 0.405 -0.226 0.000 3.793 0.025
H7 #19 C6 #8 2.906 0.286 0.562 -0.276 0.000 3.793 0.025
H7 #19 C7 #9 3.073 0.050 0.213 -0.163 0.000 3.633 0.027
H7 #19 N2 #12 2.575 0.597 1.042 -0.445 0.000 3.489 0.031
H7 #19 H5 #17 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022
H8 #20 C3 #5 3.887 -0.024 0.018 -0.042 0.000 3.793 0.025
H8 #20 C4 #6 2.509 1.545 2.249 -0.704 0.000 3.793 0.025
H8 #20 C6 #8 3.351 0.004 0.114 -0.110 0.000 3.793 0.025
H8 #20 H5 #17 2.204 0.386 0.683 -0.297 0.000 2.970 0.022
H9 #21 C7 #9 3.704 -0.027 0.021 -0.048 0.000 3.633 0.027
H10 #22 O1 #2 3.548 -0.031 0.015 -0.046 0.000 3.325 0.035
H10 #22 C5 #7 3.800 -0.025 0.014 -0.039 0.000 3.599 0.028
H10 #22 C6 #8 3.575 -0.020 0.052 -0.072 0.000 3.793 0.025
H10 #22 C7 #9 2.845 0.231 0.499 -0.268 0.000 3.633 0.027
H10 #22 N2 #12 3.424 -0.031 0.040 -0.070 0.000 3.489 0.031
H10 #22 H6 #18 2.830 -0.019 0.040 -0.059 0.000 2.970 0.022
H11 #23 O1 #2 2.537 0.435 0.843 -0.407 0.000 3.325 0.035
H11 #23 C7 #9 3.024 0.075 0.255 -0.181 0.000 3.633 0.027
H11 #23 N2 #12 3.137 -0.007 0.117 -0.125 0.000 3.489 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(S,S)-(-)-2-METHYLSULFONYL-3-PHENYLOXAZIRIDINE (ABSOLUTE CO 981051408
New Structure Name/Conformational Index: CULGEV10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N N1 #2 NSO2 O1 #3 O2S O2 #4 O2S
O3 #5 OR C1 #6 CR3R C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 N1 #2 43 O1 #3 32 O2 #4 32
O3 #5 6 C1 #6 22 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 N1 #2 -0.452 O1 #3 -0.650 O2 #4 -0.650
O3 #5 -0.065 C1 #6 0.311 C2 #7 -0.032 C3 #8 -0.150
C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150
C8 #13 0.105 H1 #14 0.100 H2 #15 0.150 H3 #16 0.150
H4 #17 0.150 H5 #18 0.150 H6 #19 0.150 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 6.39876
Bond Stretching 1.82791
Angle Bending 2.73582
Out-of-Plane Bending 0.00198
Stretch-Bend -0.76862
Bond Torsion
Rotatable Bonds 2.12720
Ring Bonds 1.72667
Total Torsion 3.85387
Nonbonded
vdW Repulsion 33.84216
vdW Attraction -17.75456
Net vdW 16.08760
Electrostatic -17.33980
RMS gradient = 3.75E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #2 18 43 0 1.708 1.710 -0.002 0.001 3.301
S1 #1 O1 #3 18 32 0 1.450 1.450 0.000 0.000 10.748
S1 #1 O2 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #1 C8 #13 18 1 0 1.777 1.772 0.005 0.006 3.258
N1 #2 O3 #5 43 6 0 1.421 1.426 -0.005 0.007 3.937
N1 #2 C1 #6 43 22 0 1.471 1.466 0.005 0.007 4.070
O3 #5 C1 #6 6 22 0 1.443 1.433 0.010 0.033 4.556
C1 #6 C2 #7 22 37 0 1.503 1.471 0.032 0.311 4.481
C1 #6 H1 #14 22 5 0 1.086 1.082 0.004 0.006 5.191
C2 #7 C3 #8 37 37 0 1.406 1.374 0.032 0.378 5.573
C2 #7 C7 #12 37 37 0 1.406 1.374 0.032 0.386 5.573
C3 #8 C4 #9 37 37 0 1.397 1.374 0.023 0.211 5.573
C3 #8 H2 #15 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #9 C5 #10 37 37 0 1.392 1.374 0.018 0.124 5.573
C4 #9 H3 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #10 C6 #11 37 37 0 1.392 1.374 0.018 0.123 5.573
C5 #10 H4 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #11 C7 #12 37 37 0 1.397 1.374 0.023 0.206 5.573
C6 #11 H5 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #12 H6 #19 37 5 0 1.089 1.084 0.005 0.010 5.306
C8 #13 H7 #20 1 5 0 1.092 1.093 -0.001 0.000 4.766
C8 #13 H8 #21 1 5 0 1.092 1.093 -0.001 0.001 4.766
C8 #13 H9 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.8279
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 O1 43 18 32 0 110.480 108.548 1.932 0.127 1.569
N1 S1 #1 O2 43 18 32 0 107.556 108.548 -0.992 0.034 1.569
N1 S1 #1 C8 43 18 1 0 99.821 98.014 1.807 0.102 1.449
O1 S1 #1 O2 32 18 32 0 120.511 120.924 -0.413 0.006 1.569
O1 S1 #1 C8 32 18 1 0 108.294 107.066 1.228 0.047 1.446
O2 S1 #1 C8 32 18 1 0 108.184 107.066 1.118 0.039 1.446
S1 N1 #2 O3 18 43 6 0 106.965 104.311 2.654 0.254 1.673
S1 N1 #2 C1 18 43 22 0 113.310 112.379 0.931 0.022 1.171
O3 N1 #2 C1 6 43 22 3 59.839 54.827 5.012 0.148 0.279
N1 O3 #5 C1 43 6 22 3 61.789 57.087 4.702 0.131 0.279
N1 C1 #6 O3 43 22 6 3 58.372 68.138 -9.766 0.400 0.179
N1 C1 #6 C2 43 22 37 0 119.300 119.789 -0.489 0.005 0.936
N1 C1 #6 H1 43 22 5 0 114.719 112.128 2.591 0.095 0.658
O3 C1 #6 C2 6 22 37 0 117.632 118.170 -0.538 0.007 1.093
O3 C1 #6 H1 6 22 5 0 117.280 117.836 -0.556 0.005 0.683
C2 C1 #6 H1 37 22 5 0 116.777 119.438 -2.661 0.084 0.532
C1 C2 #7 C3 22 37 37 0 121.403 125.777 -4.374 0.348 0.805
C1 C2 #7 C7 22 37 37 0 121.174 125.777 -4.603 0.386 0.805
C3 C2 #7 C7 37 37 37 0 117.414 119.977 -2.563 0.098 0.669
C2 C3 #8 C4 37 37 37 0 121.396 119.977 1.419 0.029 0.669
C2 C3 #8 H2 37 37 5 0 119.677 120.571 -0.894 0.010 0.563
C4 C3 #8 H2 37 37 5 0 118.927 120.571 -1.644 0.034 0.563
C3 C4 #9 C5 37 37 37 0 119.997 119.977 0.020 0.000 0.669
C3 C4 #9 H3 37 37 5 0 119.986 120.571 -0.585 0.004 0.563
C5 C4 #9 H3 37 37 5 0 120.017 120.571 -0.554 0.004 0.563
C4 C5 #10 C6 37 37 37 0 119.794 119.977 -0.183 0.000 0.669
C4 C5 #10 H4 37 37 5 0 120.117 120.571 -0.454 0.003 0.563
C6 C5 #10 H4 37 37 5 0 120.090 120.571 -0.481 0.003 0.563
C5 C6 #11 C7 37 37 37 0 119.979 119.977 0.002 0.000 0.669
C5 C6 #11 H5 37 37 5 0 120.074 120.571 -0.497 0.003 0.563
C7 C6 #11 H5 37 37 5 0 119.946 120.571 -0.625 0.005 0.563
C2 C7 #12 C6 37 37 37 0 121.420 119.977 1.443 0.030 0.669
C2 C7 #12 H6 37 37 5 0 119.568 120.571 -1.003 0.013 0.563
C6 C7 #12 H6 37 37 5 0 119.012 120.571 -1.559 0.030 0.563
S1 C8 #13 H7 18 1 5 0 107.979 106.855 1.124 0.018 0.663
S1 C8 #13 H8 18 1 5 0 108.988 106.855 2.133 0.065 0.663
S1 C8 #13 H9 18 1 5 0 109.001 106.855 2.146 0.066 0.663
H7 C8 #13 H8 5 1 5 0 109.850 108.836 1.014 0.012 0.516
H7 C8 #13 H9 5 1 5 0 109.842 108.836 1.006 0.011 0.516
H8 C8 #13 H9 5 1 5 0 111.113 108.836 2.277 0.058 0.516
TOTAL ANGLE STRAIN ENERGY = 2.7358
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 O1 43 18 32 0 110.480 1.932 -0.002 -0.003 0.281
O1 S1 #1 N1 32 18 43 0 110.480 1.932 0.000 0.000 0.384
N1 S1 #1 O2 43 18 32 0 107.556 -0.992 -0.002 0.001 0.281
O2 S1 #1 N1 32 18 43 0 107.556 -0.992 -0.001 0.001 0.384
N1 S1 #1 C8 43 18 1 0 99.821 1.807 -0.002 -0.006 0.607
C8 S1 #1 N1 1 18 43 0 99.821 1.807 0.005 0.000 -0.008
O1 S1 #1 O2 32 18 32 0 120.511 -0.413 0.000 0.000 0.404
O2 S1 #1 O1 32 18 32 0 120.511 -0.413 -0.001 0.000 0.404
O1 S1 #1 C8 32 18 1 0 108.294 1.228 0.000 0.000 0.390
C8 S1 #1 O1 1 18 32 0 108.294 1.228 0.005 -0.001 -0.091
O2 S1 #1 C8 32 18 1 0 108.184 1.118 -0.001 -0.001 0.390
C8 S1 #1 O2 1 18 32 0 108.184 1.118 0.005 -0.001 -0.091
S1 N1 #2 O3 18 43 6 0 106.965 2.654 -0.002 -0.007 0.500
O3 N1 #2 S1 6 43 18 0 106.965 2.654 -0.005 -0.010 0.300
S1 N1 #2 C1 18 43 22 0 113.310 0.931 -0.002 -0.002 0.500
C1 N1 #2 S1 22 43 18 0 113.310 0.931 0.005 0.003 0.300
O3 N1 #2 C1 6 43 22 5 59.839 5.012 -0.005 -0.018 0.300
C1 N1 #2 O3 22 43 6 5 59.839 5.012 0.005 0.018 0.300
N1 O3 #5 C1 43 6 22 5 61.789 4.702 -0.005 -0.017 0.300
C1 O3 #5 N1 22 6 43 5 61.789 4.702 0.010 0.036 0.300
N1 C1 #6 O3 43 22 6 5 58.372 -9.766 0.005 -0.035 0.300
O3 C1 #6 N1 6 22 43 5 58.372 -9.766 0.010 -0.074 0.300
N1 C1 #6 C2 43 22 37 0 119.300 -0.489 0.005 -0.002 0.300
C2 C1 #6 N1 37 22 43 0 119.300 -0.489 0.032 -0.012 0.300
N1 C1 #6 H1 43 22 5 0 114.719 2.591 0.005 0.009 0.300
H1 C1 #6 N1 5 22 43 0 114.719 2.591 0.004 0.003 0.100
O3 C1 #6 C2 6 22 37 0 117.632 -0.538 0.010 -0.004 0.300
C2 C1 #6 O3 37 22 6 0 117.632 -0.538 0.032 -0.013 0.300
O3 C1 #6 H1 6 22 5 0 117.280 -0.556 0.010 -0.004 0.300
H1 C1 #6 O3 5 22 6 0 117.280 -0.556 0.004 -0.001 0.100
C2 C1 #6 H1 37 22 5 0 116.777 -2.661 0.032 -0.064 0.300
H1 C1 #6 C2 5 22 37 0 116.777 -2.661 0.004 -0.003 0.100
C1 C2 #7 C3 22 37 37 0 121.403 -4.374 0.032 -0.106 0.300
C3 C2 #7 C1 37 37 22 0 121.403 -4.374 0.032 -0.104 0.300
C1 C2 #7 C7 22 37 37 0 121.174 -4.603 0.032 -0.111 0.300
C7 C2 #7 C1 37 37 22 0 121.174 -4.603 0.032 -0.111 0.300
C3 C2 #7 C7 37 37 37 0 117.414 -2.563 0.032 0.084 -0.411
C7 C2 #7 C3 37 37 37 0 117.414 -2.563 0.032 0.085 -0.411
C2 C3 #8 C4 37 37 37 0 121.396 1.419 0.032 -0.046 -0.411
C4 C3 #8 C2 37 37 37 0 121.396 1.419 0.023 -0.034 -0.411
C2 C3 #8 H2 37 37 5 0 119.677 -0.894 0.032 -0.018 0.250
H2 C3 #8 C2 5 37 37 0 119.677 -0.894 0.005 -0.003 0.279
C4 C3 #8 H2 37 37 5 0 118.927 -1.644 0.023 -0.024 0.250
H2 C3 #8 C4 5 37 37 0 118.927 -1.644 0.005 -0.005 0.279
C3 C4 #9 C5 37 37 37 0 119.997 0.020 0.023 0.000 -0.411
C5 C4 #9 C3 37 37 37 0 119.997 0.020 0.018 0.000 -0.411
C3 C4 #9 H3 37 37 5 0 119.986 -0.585 0.023 -0.009 0.250
H3 C4 #9 C3 5 37 37 0 119.986 -0.585 0.003 -0.001 0.279
C5 C4 #9 H3 37 37 5 0 120.017 -0.554 0.018 -0.006 0.250
H3 C4 #9 C5 5 37 37 0 120.017 -0.554 0.003 -0.001 0.279
C4 C5 #10 C6 37 37 37 0 119.794 -0.183 0.018 0.003 -0.411
C6 C5 #10 C4 37 37 37 0 119.794 -0.183 0.018 0.003 -0.411
C4 C5 #10 H4 37 37 5 0 120.117 -0.454 0.018 -0.005 0.250
H4 C5 #10 C4 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279
C6 C5 #10 H4 37 37 5 0 120.090 -0.481 0.018 -0.005 0.250
H4 C5 #10 C6 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279
C5 C6 #11 C7 37 37 37 0 119.979 0.002 0.018 0.000 -0.411
C7 C6 #11 C5 37 37 37 0 119.979 0.002 0.023 0.000 -0.411
C5 C6 #11 H5 37 37 5 0 120.074 -0.497 0.018 -0.006 0.250
H5 C6 #11 C5 5 37 37 0 120.074 -0.497 0.003 -0.001 0.279
C7 C6 #11 H5 37 37 5 0 119.946 -0.625 0.023 -0.009 0.250
H5 C6 #11 C7 5 37 37 0 119.946 -0.625 0.003 -0.001 0.279
C2 C7 #12 C6 37 37 37 0 121.420 1.443 0.032 -0.048 -0.411
C6 C7 #12 C2 37 37 37 0 121.420 1.443 0.023 -0.035 -0.411
C2 C7 #12 H6 37 37 5 0 119.568 -1.003 0.032 -0.020 0.250
H6 C7 #12 C2 5 37 37 0 119.568 -1.003 0.005 -0.004 0.279
C6 C7 #12 H6 37 37 5 0 119.012 -1.559 0.023 -0.023 0.250
H6 C7 #12 C6 5 37 37 0 119.012 -1.559 0.005 -0.006 0.279
S1 C8 #13 H7 18 1 5 0 107.979 1.124 0.005 0.003 0.218
H7 C8 #13 S1 5 1 18 0 107.979 1.124 -0.001 0.000 0.121
S1 C8 #13 H8 18 1 5 0 108.988 2.133 0.005 0.006 0.218
H8 C8 #13 S1 5 1 18 0 108.988 2.133 -0.001 -0.001 0.121
S1 C8 #13 H9 18 1 5 0 109.001 2.146 0.005 0.006 0.218
H9 C8 #13 S1 5 1 18 0 109.001 2.146 -0.001 -0.001 0.121
H7 C8 #13 H8 5 1 5 0 109.850 1.014 -0.001 0.000 0.115
H8 C8 #13 H7 5 1 5 0 109.850 1.014 -0.001 0.000 0.115
H7 C8 #13 H9 5 1 5 0 109.842 1.006 -0.001 0.000 0.115
H9 C8 #13 H7 5 1 5 0 109.842 1.006 -0.001 0.000 0.115
H8 C8 #13 H9 5 1 5 0 111.113 2.277 -0.001 -0.001 0.115
H9 C8 #13 H8 5 1 5 0 111.113 2.277 -0.001 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7686
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 O3 C1 #6 18 43 6 22 55.534 0.000 0.000
S1 N1 C1 O3 #5 18 43 22 6 -59.168 0.000 0.000
O3 N1 C1 S1 #1 6 43 22 18 65.791 0.000 0.000
C1 C2 C3 C7 #12 22 37 37 37 0.927 0.001 0.035
C1 C2 C7 C3 #8 22 37 37 37 -0.925 0.001 0.035
C3 C2 C7 C1 #6 37 37 37 22 0.892 0.001 0.035
C2 C3 C4 H2 #15 37 37 37 5 0.147 0.000 0.015
C2 C3 H2 C4 #9 37 37 5 37 -0.145 0.000 0.015
C4 C3 H2 C2 #7 37 37 5 37 0.144 0.000 0.015
C3 C4 C5 H3 #16 37 37 37 5 0.000 0.000 0.015
C3 C4 H3 C5 #10 37 37 5 37 0.000 0.000 0.015
C5 C4 H3 C3 #8 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H4 #17 37 37 37 5 0.000 0.000 0.015
C4 C5 H4 C6 #11 37 37 5 37 0.000 0.000 0.015
C6 C5 H4 C4 #9 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H5 #18 37 37 37 5 0.000 0.000 0.015
C5 C6 H5 C7 #12 37 37 5 37 0.000 0.000 0.015
C7 C6 H5 C5 #10 37 37 5 37 0.000 0.000 0.015
C2 C7 C6 H6 #19 37 37 37 5 -0.179 0.000 0.015
C2 C7 H6 C6 #11 37 37 5 37 0.175 0.000 0.015
C6 C7 H6 C2 #7 37 37 5 37 -0.174 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0020
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #2 O3 #5 C1 18 43 6 22 0 -107.531 0.246 0.000 0.000 0.274
S1 N1 #2 C1 #6 O3 18 43 22 6 0 96.724 0.200 0.000 0.000 0.297
S1 N1 #2 C1 #6 C2 18 43 22 37 0 -157.076 0.095 0.000 0.000 0.297
S1 N1 #2 C1 #6 H1 18 43 22 5 0 -11.279 0.272 0.000 0.000 0.297
N1 S1 #1 C8 #13 H7 43 18 1 5 0 -178.573 0.000 0.000 -0.412 0.121
N1 S1 #1 C8 #13 H8 43 18 1 5 0 62.139 -0.322 0.000 -0.412 0.121
N1 S1 #1 C8 #13 H9 43 18 1 5 0 -59.287 -0.304 0.000 -0.412 0.121
N1 O3 #5 C1 #6 C2 43 6 22 37 0 -109.046 0.200 0.000 0.000 0.217
N1 O3 #5 C1 #6 H1 43 6 22 5 0 103.589 0.179 0.000 0.000 0.217
N1 C1 #6 C2 #7 C3 43 22 37 37 0 -122.031 0.000 0.000 0.000 0.000
N1 C1 #6 C2 #7 C7 43 22 37 37 0 59.052 0.000 0.000 0.000 0.000
O1 S1 #1 N1 #2 O3 32 18 43 6 0 17.973 0.278 0.000 0.000 0.350
O1 S1 #1 N1 #2 C1 32 18 43 22 0 -45.890 0.046 0.000 0.000 0.350
O1 S1 #1 C8 #13 H7 32 18 1 5 0 65.882 0.496 0.000 0.585 0.388
O1 S1 #1 C8 #13 H8 32 18 1 5 0 -53.407 0.389 0.000 0.585 0.388
O1 S1 #1 C8 #13 H9 32 18 1 5 0 -174.832 0.012 0.000 0.585 0.388
O2 S1 #1 N1 #2 O3 32 18 43 6 0 151.334 0.163 0.000 0.000 0.350
O2 S1 #1 N1 #2 C1 32 18 43 22 0 87.472 0.152 0.000 0.000 0.350
O2 S1 #1 C8 #13 H7 32 18 1 5 0 -66.297 0.501 0.000 0.585 0.388
O2 S1 #1 C8 #13 H8 32 18 1 5 0 174.415 0.014 0.000 0.585 0.388
O2 S1 #1 C8 #13 H9 32 18 1 5 0 52.989 0.386 0.000 0.585 0.388
O3 N1 #2 S1 #1 C8 6 43 18 1 0 -95.900 0.228 0.000 0.000 0.350
O3 N1 #2 C1 #6 C2 6 43 22 37 0 106.200 0.260 0.000 0.000 0.297
O3 N1 #2 C1 #6 H1 6 43 22 5 0 -108.003 0.269 0.000 0.000 0.297
O3 C1 #6 C2 #7 C3 6 22 37 37 0 -54.674 0.000 0.000 0.000 0.000
O3 C1 #6 C2 #7 C7 6 22 37 37 0 126.410 0.000 0.000 0.000 0.000
C1 N1 #2 S1 #1 C8 22 43 18 1 0 -159.763 0.089 0.000 0.000 0.350
C1 C2 #7 C3 #8 C4 22 37 37 37 0 -179.228 0.001 0.000 7.000 0.000
C1 C2 #7 C3 #8 H2 22 37 37 5 0 0.941 0.002 0.000 7.000 0.000
C1 C2 #7 C7 #12 C6 22 37 37 37 0 179.231 0.001 0.000 7.000 0.000
C1 C2 #7 C7 #12 H6 22 37 37 5 0 -0.975 0.002 0.000 7.000 0.000
C2 C3 #8 C4 #9 C5 37 37 37 37 0 0.142 0.000 0.000 7.000 0.000
C2 C3 #8 C4 #9 H3 37 37 37 5 0 -179.829 0.000 0.000 7.000 0.000
C2 C7 #12 C6 #11 C5 37 37 37 37 0 -0.141 0.000 0.000 7.000 0.000
C2 C7 #12 C6 #11 H5 37 37 37 5 0 179.823 0.000 0.000 7.000 0.000
C3 C2 #7 C1 #6 H1 37 37 22 5 0 92.855 0.000 0.000 0.000 0.000
C3 C2 #7 C7 #12 C6 37 37 37 37 0 0.273 0.000 0.000 7.000 0.000
C3 C2 #7 C7 #12 H6 37 37 37 5 0 -179.933 0.000 0.000 7.000 0.000
C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C3 C4 #9 C5 #10 H4 37 37 37 5 0 -179.957 0.000 0.000 7.000 0.000
C4 C3 #8 C2 #7 C7 37 37 37 37 0 -0.273 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H5 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000
C5 C4 #9 C3 #8 H2 37 37 37 5 0 179.974 0.000 0.000 7.000 0.000
C5 C6 #11 C7 #12 H6 37 37 37 5 0 -179.937 0.000 0.000 7.000 0.000
C6 C5 #10 C4 #9 H3 37 37 37 5 0 179.971 0.000 0.000 7.000 0.000
C7 C2 #7 C1 #6 H1 37 37 22 5 0 -86.061 0.000 0.000 0.000 0.000
C7 C2 #7 C3 #8 H2 37 37 37 5 0 179.897 0.000 0.000 7.000 0.000
C7 C6 #11 C5 #10 H4 37 37 37 5 0 179.957 0.000 0.000 7.000 0.000
H2 C3 #8 C4 #9 H3 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H3 C4 #9 C5 #10 H4 5 37 37 5 0 0.014 0.000 0.000 7.000 0.000
H4 C5 #10 C6 #11 H5 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000
H5 C6 #11 C7 #12 H6 5 37 37 5 0 0.027 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.8539
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
0.875 16.088 33.842 -17.755 -17.340 2.127
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #5 O1 #3 2.664 1.360 2.410 -1.050 3.877 3.590 0.076
O3 #5 O2 #4 3.688 -0.074 0.054 -0.128 2.815 3.590 0.076
C1 #6 O1 #3 2.990 0.586 1.258 -0.672 -16.562 3.823 0.068
C1 #6 O2 #4 3.317 0.048 0.392 -0.344 -14.951 3.823 0.068
C2 #7 S1 #1 4.034 -0.132 0.164 -0.297 -2.601 4.100 0.133
C2 #7 O1 #3 4.493 -0.044 0.012 -0.056 1.520 3.955 0.064
C2 #7 O2 #4 4.472 -0.044 0.013 -0.057 1.527 3.955 0.064
C3 #8 N1 #2 3.667 -0.023 0.238 -0.261 4.542 4.055 0.068
C3 #8 O3 #5 3.121 0.433 0.998 -0.565 0.766 3.936 0.063
C4 #9 O3 #5 4.454 -0.043 0.012 -0.056 0.719 3.936 0.063
C4 #9 C1 #6 3.826 -0.051 0.158 -0.209 -2.998 4.095 0.067
C5 #10 C1 #6 4.329 -0.060 0.033 -0.093 -3.538 4.095 0.067
C5 #10 C2 #7 2.826 3.556 5.283 -1.727 0.416 4.193 0.068
C6 #11 N1 #2 4.522 -0.050 0.016 -0.066 4.924 4.055 0.068
C6 #11 C1 #6 3.824 -0.051 0.158 -0.209 -2.999 4.095 0.067
C6 #11 C3 #8 2.782 4.137 6.043 -1.906 1.979 4.193 0.068
C7 #12 S1 #1 4.593 -0.096 0.030 -0.127 -14.298 4.100 0.133
C7 #12 N1 #2 3.196 0.518 1.155 -0.637 5.203 4.055 0.068
C7 #12 O3 #5 3.649 -0.043 0.162 -0.205 0.656 3.936 0.063
C7 #12 C4 #9 2.782 4.145 6.053 -1.908 1.979 4.193 0.068
C8 #13 O3 #5 3.360 -0.003 0.285 -0.288 -0.499 3.771 0.068
C8 #13 C1 #6 4.006 -0.067 0.059 -0.126 2.009 3.961 0.068
H1 #14 S1 #1 2.676 1.099 1.896 -0.797 12.176 3.643 0.054
H1 #14 O1 #3 2.679 0.225 0.529 -0.304 -7.909 3.368 0.034
H1 #14 O2 #4 3.138 -0.026 0.084 -0.109 -6.770 3.368 0.034
H1 #14 C3 #8 3.150 0.070 0.235 -0.164 -1.168 3.793 0.025
H1 #14 C7 #12 3.103 0.097 0.278 -0.181 -1.185 3.793 0.025
H2 #15 O3 #5 2.951 0.002 0.155 -0.153 -1.079 3.325 0.035
H2 #15 C1 #6 2.749 0.381 0.715 -0.334 4.151 3.633 0.027
H2 #15 C5 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H2 #15 C6 #11 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H2 #15 C7 #12 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H3 #16 C2 #7 3.425 -0.008 0.088 -0.096 -0.344 3.793 0.025
H3 #16 C6 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #16 C7 #12 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025
H3 #16 H2 #15 2.467 0.061 0.205 -0.144 2.226 2.970 0.022
H4 #17 C2 #7 3.913 -0.024 0.016 -0.040 -0.402 3.793 0.025
H4 #17 C3 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #17 C7 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H4 #17 H3 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H5 #18 C2 #7 3.425 -0.008 0.088 -0.096 -0.344 3.793 0.025
H5 #18 C3 #8 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025
H5 #18 C4 #9 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #18 H4 #17 2.482 0.053 0.192 -0.139 2.214 2.970 0.022
H6 #19 N1 #2 3.042 0.040 0.207 -0.166 -7.281 3.563 0.030
H6 #19 C1 #6 2.743 0.392 0.732 -0.339 4.160 3.633 0.027
H6 #19 C3 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #19 C4 #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H6 #19 C5 #10 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H6 #19 H5 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022
H7 #20 N1 #2 3.632 -0.029 0.023 -0.052 0.000 3.563 0.030
H7 #20 O1 #3 2.899 0.035 0.217 -0.183 0.000 3.368 0.034
H7 #20 O2 #4 2.900 0.034 0.217 -0.182 0.000 3.368 0.034
H8 #21 N1 #2 2.854 0.173 0.423 -0.251 0.000 3.563 0.030
H8 #21 O1 #3 2.821 0.080 0.298 -0.218 0.000 3.368 0.034
H8 #21 O2 #4 3.531 -0.032 0.019 -0.051 0.000 3.368 0.034
H8 #21 O3 #5 3.104 -0.027 0.084 -0.111 0.000 3.325 0.035
H9 #22 N1 #2 2.828 0.202 0.468 -0.266 0.000 3.563 0.030
H9 #22 O1 #3 3.533 -0.032 0.019 -0.050 0.000 3.368 0.034
H9 #22 O2 #4 2.816 0.084 0.304 -0.221 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-(2-(PIPERIDINO)ETHYL)PIPERIDINE N-OXIDE TRIHYDRATE 1,2-DI 981051408
New Structure Name/Conformational Index: CULHIA10
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 6
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR N1 #6 NR C6 #7 CR C7 #8 CR
N2 #9 N3OX C8 #10 CR C9 #11 CR C10 #12 CR
C11 #13 CR C12 #14 CR O1 #15 OXN H1 #16 HC
H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC
H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC
H18 #33 HC H19 #34 HC H20 #35 HC H21 #36 HC
H22 #37 HC H23 #38 HC H24 #39 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 N1 #6 8 C6 #7 1 C7 #8 1
N2 #9 68 C8 #10 1 C9 #11 1 C10 #12 1
C11 #13 1 C12 #14 1 O1 #15 32 H1 #16 5
H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5
H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5
H18 #33 5 H19 #34 5 H20 #35 5 H21 #36 5
H22 #37 5 H23 #38 5 H24 #39 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N1 #6 0.000 C6 #7 0.000 C7 #8 0.000
N2 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 O1 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000
H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000
H22 #37 0.000 H23 #38 0.000 H24 #39 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.270 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.270 N1 #6 -0.810 C6 #7 0.270 C7 #8 0.256
N2 #9 -0.018 C8 #10 0.256 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.256 O1 #15 -0.750 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000
H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000
H22 #37 0.000 H23 #38 0.000 H24 #39 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 22.96008
Bond Stretching 3.64343
Angle Bending 6.16577
Out-of-Plane Bending 0.00000
Stretch-Bend 1.30818
Bond Torsion
Rotatable Bonds -3.69441
Ring Bonds -21.84490
Total Torsion -25.53931
Nonbonded
vdW Repulsion 67.06535
vdW Attraction -39.42596
Net vdW 27.63938
Electrostatic 9.74263
RMS gradient = 2.72E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 1 0 1.529 1.508 0.021 0.129 4.258
C1 #1 N1 #6 1 8 0 1.476 1.451 0.025 0.211 5.084
C1 #1 H1 #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C1 #1 H2 #17 1 5 0 1.098 1.093 0.005 0.009 4.766
C2 #2 C3 #3 1 1 0 1.523 1.508 0.015 0.066 4.258
C2 #2 H3 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #2 H4 #19 1 5 0 1.097 1.093 0.004 0.007 4.766
C3 #3 C4 #4 1 1 0 1.523 1.508 0.015 0.067 4.258
C3 #3 H5 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #3 H6 #21 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #4 C5 #5 1 1 0 1.531 1.508 0.023 0.148 4.258
C4 #4 H7 #22 1 5 0 1.098 1.093 0.005 0.007 4.766
C4 #4 H8 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 N1 #6 1 8 0 1.474 1.451 0.023 0.191 5.084
C5 #5 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H10 #25 1 5 0 1.098 1.093 0.005 0.008 4.766
N1 #6 C6 #7 8 1 0 1.484 1.451 0.033 0.377 5.084
C6 #7 C7 #8 1 1 0 1.537 1.508 0.029 0.236 4.258
C6 #7 H11 #26 1 5 0 1.097 1.093 0.004 0.006 4.766
C6 #7 H12 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #8 N2 #9 1 68 0 1.529 1.479 0.050 0.681 4.217
C7 #8 H13 #28 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #8 H14 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
N2 #9 C8 #10 68 1 0 1.520 1.479 0.041 0.476 4.217
N2 #9 C12 #14 68 1 0 1.522 1.479 0.043 0.513 4.217
N2 #9 O1 #15 68 32 0 1.372 1.348 0.024 0.168 4.398
C8 #10 C9 #11 1 1 0 1.525 1.508 0.017 0.086 4.258
C8 #10 H15 #30 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #10 H16 #31 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #11 C10 #12 1 1 0 1.523 1.508 0.015 0.067 4.258
C9 #11 H17 #32 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #11 H18 #33 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #12 C11 #13 1 1 0 1.523 1.508 0.015 0.067 4.258
C10 #12 H19 #34 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #12 H20 #35 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #13 C12 #14 1 1 0 1.523 1.508 0.015 0.067 4.258
C11 #13 H21 #36 1 5 0 1.097 1.093 0.004 0.004 4.766
C11 #13 H22 #37 1 5 0 1.096 1.093 0.003 0.002 4.766
C12 #14 H23 #38 1 5 0 1.096 1.093 0.003 0.004 4.766
C12 #14 H24 #39 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 3.6434
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 N1 1 1 8 0 111.509 108.290 3.219 0.173 0.777
C2 C1 #1 H1 1 1 5 0 107.769 110.549 -2.780 0.110 0.636
C2 C1 #1 H2 1 1 5 0 109.641 110.549 -0.908 0.012 0.636
N1 C1 #1 H1 8 1 5 0 109.731 110.297 -0.566 0.005 0.653
N1 C1 #1 H2 8 1 5 0 110.776 110.297 0.479 0.003 0.653
H1 C1 #1 H2 5 1 5 0 107.277 108.836 -1.559 0.028 0.516
C1 C2 #2 C3 1 1 1 0 111.250 109.608 1.642 0.050 0.851
C1 C2 #2 H3 1 1 5 0 109.744 110.549 -0.805 0.009 0.636
C1 C2 #2 H4 1 1 5 0 109.582 110.549 -0.967 0.013 0.636
C3 C2 #2 H3 1 1 5 0 109.697 110.549 -0.852 0.010 0.636
C3 C2 #2 H4 1 1 5 0 109.523 110.549 -1.026 0.015 0.636
H3 C2 #2 H4 5 1 5 0 106.947 108.836 -1.889 0.041 0.516
C2 C3 #3 C4 1 1 1 0 110.277 109.608 0.669 0.008 0.851
C2 C3 #3 H5 1 1 5 0 110.145 110.549 -0.404 0.002 0.636
C2 C3 #3 H6 1 1 5 0 109.548 110.549 -1.001 0.014 0.636
C4 C3 #3 H5 1 1 5 0 110.142 110.549 -0.407 0.002 0.636
C4 C3 #3 H6 1 1 5 0 109.533 110.549 -1.016 0.015 0.636
H5 C3 #3 H6 5 1 5 0 107.139 108.836 -1.697 0.033 0.516
C3 C4 #4 C5 1 1 1 0 111.482 109.608 1.874 0.065 0.851
C3 C4 #4 H7 1 1 5 0 109.468 110.549 -1.081 0.016 0.636
C3 C4 #4 H8 1 1 5 0 109.668 110.549 -0.881 0.011 0.636
C5 C4 #4 H7 1 1 5 0 109.506 110.549 -1.043 0.015 0.636
C5 C4 #4 H8 1 1 5 0 109.696 110.549 -0.853 0.010 0.636
H7 C4 #4 H8 5 1 5 0 106.911 108.836 -1.925 0.042 0.516
C4 C5 #5 N1 1 1 8 0 111.414 108.290 3.124 0.163 0.777
C4 C5 #5 H9 1 1 5 0 107.149 110.549 -3.400 0.165 0.636
C4 C5 #5 H10 1 1 5 0 109.573 110.549 -0.976 0.013 0.636
N1 C5 #5 H9 8 1 5 0 110.412 110.297 0.115 0.000 0.653
N1 C5 #5 H10 8 1 5 0 110.804 110.297 0.507 0.004 0.653
H9 C5 #5 H10 5 1 5 0 107.339 108.836 -1.497 0.026 0.516
C1 N1 #6 C5 1 8 1 0 110.160 107.018 3.142 0.231 1.090
C1 N1 #6 C6 1 8 1 0 109.352 107.018 2.334 0.128 1.090
C5 N1 #6 C6 1 8 1 0 111.339 107.018 4.321 0.433 1.090
N1 C6 #7 C7 8 1 1 0 112.924 108.290 4.634 0.354 0.777
N1 C6 #7 H11 8 1 5 0 110.694 110.297 0.397 0.002 0.653
N1 C6 #7 H12 8 1 5 0 107.797 110.297 -2.500 0.091 0.653
C7 C6 #7 H11 1 1 5 0 110.489 110.549 -0.060 0.000 0.636
C7 C6 #7 H12 1 1 5 0 108.191 110.549 -2.358 0.079 0.636
H11 C6 #7 H12 5 1 5 0 106.468 108.836 -2.368 0.064 0.516
C6 C7 #8 N2 1 1 68 0 114.663 107.195 7.468 1.180 1.018
C6 C7 #8 H13 1 1 5 0 111.337 110.549 0.788 0.009 0.636
C6 C7 #8 H14 1 1 5 0 110.435 110.549 -0.114 0.000 0.636
N2 C7 #8 H13 68 1 5 0 106.266 103.817 2.449 0.097 0.748
N2 C7 #8 H14 68 1 5 0 104.772 103.817 0.955 0.015 0.748
H13 C7 #8 H14 5 1 5 0 109.014 108.836 0.178 0.000 0.516
C7 N2 #9 C8 1 68 1 0 110.648 108.238 2.410 0.145 1.159
C7 N2 #9 C12 1 68 1 0 108.045 108.238 -0.193 0.001 1.159
C7 N2 #9 O1 1 68 32 0 109.153 110.757 -1.604 0.055 0.958
C8 N2 #9 C12 1 68 1 0 108.759 108.238 0.521 0.007 1.159
C8 N2 #9 O1 1 68 32 0 110.420 110.757 -0.337 0.002 0.958
C12 N2 #9 O1 1 68 32 0 109.777 110.757 -0.980 0.020 0.958
N2 C8 #10 C9 68 1 1 0 112.491 107.195 5.296 0.603 1.018
N2 C8 #10 H15 68 1 5 0 106.666 103.817 2.849 0.130 0.748
N2 C8 #10 H16 68 1 5 0 107.042 103.817 3.225 0.167 0.748
C9 C8 #10 H15 1 1 5 0 111.266 110.549 0.717 0.007 0.636
C9 C8 #10 H16 1 1 5 0 109.490 110.549 -1.059 0.016 0.636
H15 C8 #10 H16 5 1 5 0 109.754 108.836 0.918 0.009 0.516
C8 C9 #11 C10 1 1 1 0 111.501 109.608 1.893 0.066 0.851
C8 C9 #11 H17 1 1 5 0 109.767 110.549 -0.782 0.009 0.636
C8 C9 #11 H18 1 1 5 0 109.575 110.549 -0.974 0.013 0.636
C10 C9 #11 H17 1 1 5 0 109.270 110.549 -1.279 0.023 0.636
C10 C9 #11 H18 1 1 5 0 109.673 110.549 -0.876 0.011 0.636
H17 C9 #11 H18 5 1 5 0 106.944 108.836 -1.892 0.041 0.516
C9 C10 #12 C11 1 1 1 0 110.680 109.608 1.072 0.021 0.851
C9 C10 #12 H19 1 1 5 0 109.601 110.549 -0.948 0.013 0.636
C9 C10 #12 H20 1 1 5 0 109.897 110.549 -0.652 0.006 0.636
C11 C10 #12 H19 1 1 5 0 109.632 110.549 -0.917 0.012 0.636
C11 C10 #12 H20 1 1 5 0 109.901 110.549 -0.648 0.006 0.636
H19 C10 #12 H20 5 1 5 0 107.058 108.836 -1.778 0.036 0.516
C10 C11 #13 C12 1 1 1 0 111.065 109.608 1.457 0.039 0.851
C10 C11 #13 H21 1 1 5 0 109.401 110.549 -1.148 0.019 0.636
C10 C11 #13 H22 1 1 5 0 109.690 110.549 -0.859 0.010 0.636
C12 C11 #13 H21 1 1 5 0 109.951 110.549 -0.598 0.005 0.636
C12 C11 #13 H22 1 1 5 0 109.636 110.549 -0.913 0.012 0.636
H21 C11 #13 H22 5 1 5 0 107.010 108.836 -1.826 0.038 0.516
N2 C12 #14 C11 68 1 1 0 112.608 107.195 5.413 0.629 1.018
N2 C12 #14 H23 68 1 5 0 106.563 103.817 2.746 0.121 0.748
N2 C12 #14 H24 68 1 5 0 106.440 103.817 2.623 0.111 0.748
C11 C12 #14 H23 1 1 5 0 111.096 110.549 0.547 0.004 0.636
C11 C12 #14 H24 1 1 5 0 110.545 110.549 -0.004 0.000 0.636
H23 C12 #14 H24 5 1 5 0 109.391 108.836 0.555 0.003 0.516
TOTAL ANGLE STRAIN ENERGY = 6.1658
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 N1 1 1 8 0 111.509 3.219 0.021 0.023 0.136
N1 C1 #1 C2 8 1 1 0 111.509 3.219 0.025 0.056 0.282
C2 C1 #1 H1 1 1 5 0 107.769 -2.780 0.021 -0.033 0.227
H1 C1 #1 C2 5 1 1 0 107.769 -2.780 0.004 -0.002 0.070
C2 C1 #1 H2 1 1 5 0 109.641 -0.908 0.021 -0.011 0.227
H2 C1 #1 C2 5 1 1 0 109.641 -0.908 0.005 -0.001 0.070
N1 C1 #1 H1 8 1 5 0 109.731 -0.566 0.025 -0.013 0.358
H1 C1 #1 N1 5 1 8 0 109.731 -0.566 0.004 0.000 0.027
N1 C1 #1 H2 8 1 5 0 110.776 0.479 0.025 0.011 0.358
H2 C1 #1 N1 5 1 8 0 110.776 0.479 0.005 0.000 0.027
H1 C1 #1 H2 5 1 5 0 107.277 -1.559 0.004 -0.002 0.115
H2 C1 #1 H1 5 1 5 0 107.277 -1.559 0.005 -0.002 0.115
C1 C2 #2 C3 1 1 1 0 111.250 1.642 0.021 0.018 0.206
C3 C2 #2 C1 1 1 1 0 111.250 1.642 0.015 0.013 0.206
C1 C2 #2 H3 1 1 5 0 109.744 -0.805 0.021 -0.010 0.227
H3 C2 #2 C1 5 1 1 0 109.744 -0.805 0.003 0.000 0.070
C1 C2 #2 H4 1 1 5 0 109.582 -0.967 0.021 -0.012 0.227
H4 C2 #2 C1 5 1 1 0 109.582 -0.967 0.004 -0.001 0.070
C3 C2 #2 H3 1 1 5 0 109.697 -0.852 0.015 -0.007 0.227
H3 C2 #2 C3 5 1 1 0 109.697 -0.852 0.003 0.000 0.070
C3 C2 #2 H4 1 1 5 0 109.523 -1.026 0.015 -0.009 0.227
H4 C2 #2 C3 5 1 1 0 109.523 -1.026 0.004 -0.001 0.070
H3 C2 #2 H4 5 1 5 0 106.947 -1.889 0.003 -0.002 0.115
H4 C2 #2 H3 5 1 5 0 106.947 -1.889 0.004 -0.002 0.115
C2 C3 #3 C4 1 1 1 0 110.277 0.669 0.015 0.005 0.206
C4 C3 #3 C2 1 1 1 0 110.277 0.669 0.015 0.005 0.206
C2 C3 #3 H5 1 1 5 0 110.145 -0.404 0.015 -0.003 0.227
H5 C3 #3 C2 5 1 1 0 110.145 -0.404 0.002 0.000 0.070
C2 C3 #3 H6 1 1 5 0 109.548 -1.001 0.015 -0.009 0.227
H6 C3 #3 C2 5 1 1 0 109.548 -1.001 0.004 -0.001 0.070
C4 C3 #3 H5 1 1 5 0 110.142 -0.407 0.015 -0.003 0.227
H5 C3 #3 C4 5 1 1 0 110.142 -0.407 0.002 0.000 0.070
C4 C3 #3 H6 1 1 5 0 109.533 -1.016 0.015 -0.009 0.227
H6 C3 #3 C4 5 1 1 0 109.533 -1.016 0.004 -0.001 0.070
H5 C3 #3 H6 5 1 5 0 107.139 -1.697 0.002 -0.001 0.115
H6 C3 #3 H5 5 1 5 0 107.139 -1.697 0.004 -0.002 0.115
C3 C4 #4 C5 1 1 1 0 111.482 1.874 0.015 0.015 0.206
C5 C4 #4 C3 1 1 1 0 111.482 1.874 0.023 0.022 0.206
C3 C4 #4 H7 1 1 5 0 109.468 -1.081 0.015 -0.009 0.227
H7 C4 #4 C3 5 1 1 0 109.468 -1.081 0.005 -0.001 0.070
C3 C4 #4 H8 1 1 5 0 109.668 -0.881 0.015 -0.008 0.227
H8 C4 #4 C3 5 1 1 0 109.668 -0.881 0.003 0.000 0.070
C5 C4 #4 H7 1 1 5 0 109.506 -1.043 0.023 -0.013 0.227
H7 C4 #4 C5 5 1 1 0 109.506 -1.043 0.005 -0.001 0.070
C5 C4 #4 H8 1 1 5 0 109.696 -0.853 0.023 -0.011 0.227
H8 C4 #4 C5 5 1 1 0 109.696 -0.853 0.003 0.000 0.070
H7 C4 #4 H8 5 1 5 0 106.911 -1.925 0.005 -0.003 0.115
H8 C4 #4 H7 5 1 5 0 106.911 -1.925 0.003 -0.002 0.115
C4 C5 #5 N1 1 1 8 0 111.414 3.124 0.023 0.024 0.136
N1 C5 #5 C4 8 1 1 0 111.414 3.124 0.023 0.052 0.282
C4 C5 #5 H9 1 1 5 0 107.149 -3.400 0.023 -0.044 0.227
H9 C5 #5 C4 5 1 1 0 107.149 -3.400 0.002 -0.001 0.070
C4 C5 #5 H10 1 1 5 0 109.573 -0.976 0.023 -0.013 0.227
H10 C5 #5 C4 5 1 1 0 109.573 -0.976 0.005 -0.001 0.070
N1 C5 #5 H9 8 1 5 0 110.412 0.115 0.023 0.002 0.358
H9 C5 #5 N1 5 1 8 0 110.412 0.115 0.002 0.000 0.027
N1 C5 #5 H10 8 1 5 0 110.804 0.507 0.023 0.011 0.358
H10 C5 #5 N1 5 1 8 0 110.804 0.507 0.005 0.000 0.027
H9 C5 #5 H10 5 1 5 0 107.339 -1.497 0.002 -0.001 0.115
H10 C5 #5 H9 5 1 5 0 107.339 -1.497 0.005 -0.002 0.115
C1 N1 #6 C5 1 8 1 0 110.160 3.142 0.025 0.061 0.312
C5 N1 #6 C1 1 8 1 0 110.160 3.142 0.023 0.058 0.312
C1 N1 #6 C6 1 8 1 0 109.352 2.334 0.025 0.045 0.312
C6 N1 #6 C1 1 8 1 0 109.352 2.334 0.033 0.061 0.312
C5 N1 #6 C6 1 8 1 0 111.339 4.321 0.023 0.079 0.312
C6 N1 #6 C5 1 8 1 0 111.339 4.321 0.033 0.112 0.312
N1 C6 #7 C7 8 1 1 0 112.924 4.634 0.033 0.109 0.282
C7 C6 #7 N1 1 1 8 0 112.924 4.634 0.029 0.045 0.136
N1 C6 #7 H11 8 1 5 0 110.694 0.397 0.033 0.012 0.358
H11 C6 #7 N1 5 1 8 0 110.694 0.397 0.004 0.000 0.027
N1 C6 #7 H12 8 1 5 0 107.797 -2.500 0.033 -0.075 0.358
H12 C6 #7 N1 5 1 8 0 107.797 -2.500 0.002 0.000 0.027
C7 C6 #7 H11 1 1 5 0 110.489 -0.060 0.029 -0.001 0.227
H11 C6 #7 C7 5 1 1 0 110.489 -0.060 0.004 0.000 0.070
C7 C6 #7 H12 1 1 5 0 108.191 -2.358 0.029 -0.038 0.227
H12 C6 #7 C7 5 1 1 0 108.191 -2.358 0.002 -0.001 0.070
H11 C6 #7 H12 5 1 5 0 106.468 -2.368 0.004 -0.003 0.115
H12 C6 #7 H11 5 1 5 0 106.468 -2.368 0.002 -0.001 0.115
C6 C7 #8 N2 1 1 68 0 114.663 7.468 0.029 0.100 0.186
N2 C7 #8 C6 68 1 1 0 114.663 7.468 0.050 0.117 0.125
C6 C7 #8 H13 1 1 5 0 111.337 0.788 0.029 0.013 0.227
H13 C7 #8 C6 5 1 1 0 111.337 0.788 0.003 0.000 0.070
C6 C7 #8 H14 1 1 5 0 110.435 -0.114 0.029 -0.002 0.227
H14 C7 #8 C6 5 1 1 0 110.435 -0.114 0.002 0.000 0.070
N2 C7 #8 H13 68 1 5 0 106.266 2.449 0.050 0.066 0.216
H13 C7 #8 N2 5 1 68 0 106.266 2.449 0.003 0.001 0.041
N2 C7 #8 H14 68 1 5 0 104.772 0.955 0.050 0.026 0.216
H14 C7 #8 N2 5 1 68 0 104.772 0.955 0.002 0.000 0.041
H13 C7 #8 H14 5 1 5 0 109.014 0.178 0.003 0.000 0.115
H14 C7 #8 H13 5 1 5 0 109.014 0.178 0.002 0.000 0.115
C7 N2 #9 C8 1 68 1 0 110.648 2.410 0.050 0.065 0.217
C8 N2 #9 C7 1 68 1 0 110.648 2.410 0.041 0.054 0.217
C7 N2 #9 C12 1 68 1 0 108.045 -0.193 0.050 -0.005 0.217
C12 N2 #9 C7 1 68 1 0 108.045 -0.193 0.043 -0.005 0.217
C7 N2 #9 O1 1 68 32 0 109.153 -1.604 0.050 0.009 -0.047
O1 N2 #9 C7 32 68 1 0 109.153 -1.604 0.024 -0.048 0.503
C8 N2 #9 C12 1 68 1 0 108.759 0.521 0.041 0.012 0.217
C12 N2 #9 C8 1 68 1 0 108.759 0.521 0.043 0.012 0.217
C8 N2 #9 O1 1 68 32 0 110.420 -0.337 0.041 0.002 -0.047
O1 N2 #9 C8 32 68 1 0 110.420 -0.337 0.024 -0.010 0.503
C12 N2 #9 O1 1 68 32 0 109.777 -0.980 0.043 0.005 -0.047
O1 N2 #9 C12 32 68 1 0 109.777 -0.980 0.024 -0.029 0.503
N2 C8 #10 C9 68 1 1 0 112.491 5.296 0.041 0.069 0.125
C9 C8 #10 N2 1 1 68 0 112.491 5.296 0.017 0.042 0.186
N2 C8 #10 H15 68 1 5 0 106.666 2.849 0.041 0.064 0.216
H15 C8 #10 N2 5 1 68 0 106.666 2.849 0.003 0.001 0.041
N2 C8 #10 H16 68 1 5 0 107.042 3.225 0.041 0.072 0.216
H16 C8 #10 N2 5 1 68 0 107.042 3.225 0.000 0.000 0.041
C9 C8 #10 H15 1 1 5 0 111.266 0.717 0.017 0.007 0.227
H15 C8 #10 C9 5 1 1 0 111.266 0.717 0.003 0.000 0.070
C9 C8 #10 H16 1 1 5 0 109.490 -1.059 0.017 -0.010 0.227
H16 C8 #10 C9 5 1 1 0 109.490 -1.059 0.000 0.000 0.070
H15 C8 #10 H16 5 1 5 0 109.754 0.918 0.003 0.001 0.115
H16 C8 #10 H15 5 1 5 0 109.754 0.918 0.000 0.000 0.115
C8 C9 #11 C10 1 1 1 0 111.501 1.893 0.017 0.017 0.206
C10 C9 #11 C8 1 1 1 0 111.501 1.893 0.015 0.015 0.206
C8 C9 #11 H17 1 1 5 0 109.767 -0.782 0.017 -0.008 0.227
H17 C9 #11 C8 5 1 1 0 109.767 -0.782 0.004 -0.001 0.070
C8 C9 #11 H18 1 1 5 0 109.575 -0.974 0.017 -0.009 0.227
H18 C9 #11 C8 5 1 1 0 109.575 -0.974 0.003 0.000 0.070
C10 C9 #11 H17 1 1 5 0 109.270 -1.279 0.015 -0.011 0.227
H17 C9 #11 C10 5 1 1 0 109.270 -1.279 0.004 -0.001 0.070
C10 C9 #11 H18 1 1 5 0 109.673 -0.876 0.015 -0.008 0.227
H18 C9 #11 C10 5 1 1 0 109.673 -0.876 0.003 0.000 0.070
H17 C9 #11 H18 5 1 5 0 106.944 -1.892 0.004 -0.002 0.115
H18 C9 #11 H17 5 1 5 0 106.944 -1.892 0.003 -0.001 0.115
C9 C10 #12 C11 1 1 1 0 110.680 1.072 0.015 0.008 0.206
C11 C10 #12 C9 1 1 1 0 110.680 1.072 0.015 0.008 0.206
C9 C10 #12 H19 1 1 5 0 109.601 -0.948 0.015 -0.008 0.227
H19 C10 #12 C9 5 1 1 0 109.601 -0.948 0.004 -0.001 0.070
C9 C10 #12 H20 1 1 5 0 109.897 -0.652 0.015 -0.006 0.227
H20 C10 #12 C9 5 1 1 0 109.897 -0.652 0.003 0.000 0.070
C11 C10 #12 H19 1 1 5 0 109.632 -0.917 0.015 -0.008 0.227
H19 C10 #12 C11 5 1 1 0 109.632 -0.917 0.004 -0.001 0.070
C11 C10 #12 H20 1 1 5 0 109.901 -0.648 0.015 -0.006 0.227
H20 C10 #12 C11 5 1 1 0 109.901 -0.648 0.003 0.000 0.070
H19 C10 #12 H20 5 1 5 0 107.058 -1.778 0.004 -0.002 0.115
H20 C10 #12 H19 5 1 5 0 107.058 -1.778 0.003 -0.001 0.115
C10 C11 #13 C12 1 1 1 0 111.065 1.457 0.015 0.011 0.206
C12 C11 #13 C10 1 1 1 0 111.065 1.457 0.015 0.011 0.206
C10 C11 #13 H21 1 1 5 0 109.401 -1.148 0.015 -0.010 0.227
H21 C11 #13 C10 5 1 1 0 109.401 -1.148 0.004 -0.001 0.070
C10 C11 #13 H22 1 1 5 0 109.690 -0.859 0.015 -0.007 0.227
H22 C11 #13 C10 5 1 1 0 109.690 -0.859 0.003 0.000 0.070
C12 C11 #13 H21 1 1 5 0 109.951 -0.598 0.015 -0.005 0.227
H21 C11 #13 C12 5 1 1 0 109.951 -0.598 0.004 0.000 0.070
C12 C11 #13 H22 1 1 5 0 109.636 -0.913 0.015 -0.008 0.227
H22 C11 #13 C12 5 1 1 0 109.636 -0.913 0.003 0.000 0.070
H21 C11 #13 H22 5 1 5 0 107.010 -1.826 0.004 -0.002 0.115
H22 C11 #13 H21 5 1 5 0 107.010 -1.826 0.003 -0.001 0.115
N2 C12 #14 C11 68 1 1 0 112.608 5.413 0.043 0.073 0.125
C11 C12 #14 N2 1 1 68 0 112.608 5.413 0.015 0.038 0.186
N2 C12 #14 H23 68 1 5 0 106.563 2.746 0.043 0.064 0.216
H23 C12 #14 N2 5 1 68 0 106.563 2.746 0.003 0.001 0.041
N2 C12 #14 H24 68 1 5 0 106.440 2.623 0.043 0.061 0.216
H24 C12 #14 N2 5 1 68 0 106.440 2.623 0.003 0.001 0.041
C11 C12 #14 H23 1 1 5 0 111.096 0.547 0.015 0.005 0.227
H23 C12 #14 C11 5 1 1 0 111.096 0.547 0.003 0.000 0.070
C11 C12 #14 H24 1 1 5 0 110.545 -0.004 0.015 0.000 0.227
H24 C12 #14 C11 5 1 1 0 110.545 -0.004 0.003 0.000 0.070
H23 C12 #14 H24 5 1 5 0 109.391 0.555 0.003 0.001 0.115
H24 C12 #14 H23 5 1 5 0 109.391 0.555 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.3082
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C5 C6 #7 1 8 1 1 52.582 0.000 0.000
C1 N1 C6 C5 #5 1 8 1 1 -52.206 0.000 0.000
C5 N1 C6 C1 #1 1 8 1 1 53.172 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 1 1 1 1 0 -52.394 0.523 0.103 0.681 0.332
C1 C2 #2 C3 #3 H5 1 1 1 5 0 -174.167 0.001 0.639 -0.630 0.264
C1 C2 #2 C3 #3 H6 1 1 1 5 0 68.231 -0.093 0.639 -0.630 0.264
C1 N1 #6 C5 #5 C4 1 8 1 1 0 58.929 0.244 -0.439 0.786 0.272
C1 N1 #6 C5 #5 H9 1 8 1 5 0 177.868 0.001 0.393 -0.385 0.562
C1 N1 #6 C5 #5 H10 1 8 1 5 0 -63.344 -0.019 0.393 -0.385 0.562
C1 N1 #6 C6 #7 C7 1 8 1 1 0 -167.636 0.058 -0.439 0.786 0.272
C1 N1 #6 C6 #7 H11 1 8 1 5 0 67.892 -0.036 0.393 -0.385 0.562
C1 N1 #6 C6 #7 H12 1 8 1 5 0 -48.180 0.166 0.393 -0.385 0.562
C2 C1 #1 N1 #6 C5 1 1 8 1 0 -59.233 0.249 -0.439 0.786 0.272
C2 C1 #1 N1 #6 C6 1 1 8 1 0 178.096 0.001 -0.439 0.786 0.272
C2 C3 #3 C4 #4 C5 1 1 1 1 0 52.287 0.523 0.103 0.681 0.332
C2 C3 #3 C4 #4 H7 1 1 1 5 0 -69.026 -0.101 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H8 1 1 1 5 0 173.975 0.001 0.639 -0.630 0.264
C3 C2 #2 C1 #1 N1 1 1 1 8 0 56.523 -1.157 -1.420 -0.092 1.101
C3 C2 #2 C1 #1 H1 1 1 1 5 0 177.011 0.000 0.639 -0.630 0.264
C3 C2 #2 C1 #1 H2 1 1 1 5 0 -66.534 -0.076 0.639 -0.630 0.264
C3 C4 #4 C5 #5 N1 1 1 1 8 0 -56.152 -1.158 -1.420 -0.092 1.101
C3 C4 #4 C5 #5 H9 1 1 1 5 0 -177.021 0.000 0.639 -0.630 0.264
C3 C4 #4 C5 #5 H10 1 1 1 5 0 66.828 -0.079 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H3 1 1 1 5 0 -174.008 0.001 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H4 1 1 1 5 0 68.900 -0.100 0.639 -0.630 0.264
C4 C5 #5 N1 #6 C6 1 1 8 1 0 -179.576 0.000 -0.439 0.786 0.272
C5 C4 #4 C3 #3 H5 1 1 1 5 0 174.061 0.001 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H6 1 1 1 5 0 -68.347 -0.094 0.639 -0.630 0.264
C5 N1 #6 C1 #1 H1 1 8 1 5 0 -178.563 0.001 0.393 -0.385 0.562
C5 N1 #6 C1 #1 H2 1 8 1 5 0 63.173 -0.018 0.393 -0.385 0.562
C5 N1 #6 C6 #7 C7 1 8 1 1 0 70.400 0.424 -0.439 0.786 0.272
C5 N1 #6 C6 #7 H11 1 8 1 5 0 -54.072 0.073 0.393 -0.385 0.562
C5 N1 #6 C6 #7 H12 1 8 1 5 0 -170.144 0.028 0.393 -0.385 0.562
N1 C1 #1 C2 #2 H3 8 1 1 5 0 178.110 -0.001 -0.744 -1.235 0.337
N1 C1 #1 C2 #2 H4 8 1 1 5 0 -64.737 -1.536 -0.744 -1.235 0.337
N1 C5 #5 C4 #4 H7 8 1 1 5 0 65.139 -1.539 -0.744 -1.235 0.337
N1 C5 #5 C4 #4 H8 8 1 1 5 0 -177.823 -0.001 -0.744 -1.235 0.337
N1 C6 #7 C7 #8 N2 8 1 1 68 0 174.036 0.007 0.000 0.000 0.300
N1 C6 #7 C7 #8 H13 8 1 1 5 0 53.355 -1.379 -0.744 -1.235 0.337
N1 C6 #7 C7 #8 H14 8 1 1 5 0 -67.898 -1.558 -0.744 -1.235 0.337
C6 N1 #6 C1 #1 H1 1 8 1 5 0 58.767 0.017 0.393 -0.385 0.562
C6 N1 #6 C1 #1 H2 1 8 1 5 0 -59.497 0.011 0.393 -0.385 0.562
C6 N1 #6 C5 #5 H9 1 8 1 5 0 -60.637 0.001 0.393 -0.385 0.562
C6 N1 #6 C5 #5 H10 1 8 1 5 0 58.151 0.024 0.393 -0.385 0.562
C6 C7 #8 N2 #9 C8 1 1 68 1 0 -67.776 0.027 -0.117 0.090 0.751
C6 C7 #8 N2 #9 C12 1 1 68 1 0 173.262 0.024 -0.117 0.090 0.751
C6 C7 #8 N2 #9 O1 1 1 68 32 0 53.931 -0.180 -0.090 -0.169 0.075
C7 N2 #9 C8 #10 C9 1 68 1 1 0 -174.208 0.018 -0.117 0.090 0.751
C7 N2 #9 C8 #10 H15 1 68 1 5 0 -51.951 0.053 0.134 -0.112 0.329
C7 N2 #9 C8 #10 H16 1 68 1 5 0 65.486 0.009 0.134 -0.112 0.329
C7 N2 #9 C12 #14 C11 1 68 1 1 0 176.403 0.007 -0.117 0.090 0.751
C7 N2 #9 C12 #14 H23 1 68 1 5 0 54.356 0.039 0.134 -0.112 0.329
C7 N2 #9 C12 #14 H24 1 68 1 5 0 -62.317 0.012 0.134 -0.112 0.329
N2 C7 #8 C6 #7 H11 68 1 1 5 0 -61.380 0.000 0.000 0.000 0.136
N2 C7 #8 C6 #7 H12 68 1 1 5 0 54.809 0.002 0.000 0.000 0.136
N2 C8 #10 C9 #11 C10 68 1 1 1 0 55.985 0.003 0.000 0.000 0.300
N2 C8 #10 C9 #11 H17 68 1 1 5 0 -65.246 0.003 0.000 0.000 0.136
N2 C8 #10 C9 #11 H18 68 1 1 5 0 177.594 0.001 0.000 0.000 0.136
N2 C12 #14 C11 #13 C10 68 1 1 1 0 -56.747 0.002 0.000 0.000 0.300
N2 C12 #14 C11 #13 H21 68 1 1 5 0 64.486 0.002 0.000 0.000 0.136
N2 C12 #14 C11 #13 H22 68 1 1 5 0 -178.131 0.000 0.000 0.000 0.136
C8 N2 #9 C7 #8 H13 1 68 1 5 0 55.663 0.033 0.134 -0.112 0.329
C8 N2 #9 C7 #8 H14 1 68 1 5 0 170.999 0.016 0.134 -0.112 0.329
C8 N2 #9 C12 #14 C11 1 68 1 1 0 56.249 -0.022 -0.117 0.090 0.751
C8 N2 #9 C12 #14 H23 1 68 1 5 0 -65.798 0.009 0.134 -0.112 0.329
C8 N2 #9 C12 #14 H24 1 68 1 5 0 177.529 0.001 0.134 -0.112 0.329
C8 C9 #11 C10 #12 C11 1 1 1 1 0 -54.178 0.537 0.103 0.681 0.332
C8 C9 #11 C10 #12 H19 1 1 1 5 0 66.861 -0.079 0.639 -0.630 0.264
C8 C9 #11 C10 #12 H20 1 1 1 5 0 -175.749 0.001 0.639 -0.630 0.264
C9 C8 #10 N2 #9 C12 1 1 68 1 0 -55.680 -0.021 -0.117 0.090 0.751
C9 C8 #10 N2 #9 O1 1 1 68 32 0 64.833 -0.201 -0.090 -0.169 0.075
C9 C10 #12 C11 #13 C12 1 1 1 1 0 54.416 0.539 0.103 0.681 0.332
C9 C10 #12 C11 #13 H21 1 1 1 5 0 -67.138 -0.082 0.639 -0.630 0.264
C9 C10 #12 C11 #13 H22 1 1 1 5 0 175.769 0.001 0.639 -0.630 0.264
C10 C9 #11 C8 #10 H15 1 1 1 5 0 -63.634 -0.042 0.639 -0.630 0.264
C10 C9 #11 C8 #10 H16 1 1 1 5 0 174.867 0.001 0.639 -0.630 0.264
C10 C11 #13 C12 #14 H23 1 1 1 5 0 62.700 -0.030 0.639 -0.630 0.264
C10 C11 #13 C12 #14 H24 1 1 1 5 0 -175.657 0.001 0.639 -0.630 0.264
C11 C10 #12 C9 #11 H17 1 1 1 5 0 67.342 -0.084 0.639 -0.630 0.264
C11 C10 #12 C9 #11 H18 1 1 1 5 0 -175.730 0.001 0.639 -0.630 0.264
C11 C12 #14 N2 #9 O1 1 1 68 32 0 -64.661 -0.201 -0.090 -0.169 0.075
C12 N2 #9 C7 #8 H13 1 68 1 5 0 -63.298 0.010 0.134 -0.112 0.329
C12 N2 #9 C7 #8 H14 1 68 1 5 0 52.038 0.053 0.134 -0.112 0.329
C12 N2 #9 C8 #10 H15 1 68 1 5 0 66.577 0.009 0.134 -0.112 0.329
C12 N2 #9 C8 #10 H16 1 68 1 5 0 -175.986 0.003 0.134 -0.112 0.329
C12 C11 #13 C10 #12 H19 1 1 1 5 0 -66.605 -0.076 0.639 -0.630 0.264
C12 C11 #13 C10 #12 H20 1 1 1 5 0 175.985 0.001 0.639 -0.630 0.264
O1 N2 #9 C7 #8 H13 32 68 1 5 0 177.370 0.001 0.072 0.218 0.093
O1 N2 #9 C7 #8 H14 32 68 1 5 0 -67.294 0.239 0.072 0.218 0.093
O1 N2 #9 C8 #10 H15 32 68 1 5 0 -172.910 0.007 0.072 0.218 0.093
O1 N2 #9 C8 #10 H16 32 68 1 5 0 -55.472 0.206 0.072 0.218 0.093
O1 N2 #9 C12 #14 H23 32 68 1 5 0 173.292 0.006 0.072 0.218 0.093
O1 N2 #9 C12 #14 H24 32 68 1 5 0 56.619 0.209 0.072 0.218 0.093
H1 C1 #1 C2 #2 H3 5 1 1 5 0 -61.402 -0.858 0.284 -1.386 0.314
H1 C1 #1 C2 #2 H4 5 1 1 5 0 55.751 -0.721 0.284 -1.386 0.314
H2 C1 #1 C2 #2 H3 5 1 1 5 0 55.054 -0.703 0.284 -1.386 0.314
H2 C1 #1 C2 #2 H4 5 1 1 5 0 172.207 -0.011 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H5 5 1 1 5 0 64.219 -0.916 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H6 5 1 1 5 0 -53.384 -0.657 0.284 -1.386 0.314
H4 C2 #2 C3 #3 H5 5 1 1 5 0 -52.873 -0.643 0.284 -1.386 0.314
H4 C2 #2 C3 #3 H6 5 1 1 5 0 -170.475 -0.017 0.284 -1.386 0.314
H5 C3 #3 C4 #4 H7 5 1 1 5 0 52.748 -0.639 0.284 -1.386 0.314
H5 C3 #3 C4 #4 H8 5 1 1 5 0 -64.250 -0.917 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H7 5 1 1 5 0 170.340 -0.017 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H8 5 1 1 5 0 53.341 -0.656 0.284 -1.386 0.314
H7 C4 #4 C5 #5 H9 5 1 1 5 0 -55.730 -0.721 0.284 -1.386 0.314
H7 C4 #4 C5 #5 H10 5 1 1 5 0 -171.881 -0.012 0.284 -1.386 0.314
H8 C4 #4 C5 #5 H9 5 1 1 5 0 61.308 -0.856 0.284 -1.386 0.314
H8 C4 #4 C5 #5 H10 5 1 1 5 0 -54.843 -0.697 0.284 -1.386 0.314
H11 C6 #7 C7 #8 H13 5 1 1 5 0 177.939 -0.001 0.284 -1.386 0.314
H11 C6 #7 C7 #8 H14 5 1 1 5 0 56.686 -0.746 0.284 -1.386 0.314
H12 C6 #7 C7 #8 H13 5 1 1 5 0 -65.873 -0.947 0.284 -1.386 0.314
H12 C6 #7 C7 #8 H14 5 1 1 5 0 172.875 -0.009 0.284 -1.386 0.314
H15 C8 #10 C9 #11 H17 5 1 1 5 0 175.135 -0.004 0.284 -1.386 0.314
H15 C8 #10 C9 #11 H18 5 1 1 5 0 57.975 -0.778 0.284 -1.386 0.314
H16 C8 #10 C9 #11 H17 5 1 1 5 0 53.636 -0.664 0.284 -1.386 0.314
H16 C8 #10 C9 #11 H18 5 1 1 5 0 -63.524 -0.903 0.284 -1.386 0.314
H17 C9 #11 C10 #12 H19 5 1 1 5 0 -171.618 -0.013 0.284 -1.386 0.314
H17 C9 #11 C10 #12 H20 5 1 1 5 0 -54.229 -0.680 0.284 -1.386 0.314
H18 C9 #11 C10 #12 H19 5 1 1 5 0 -54.691 -0.693 0.284 -1.386 0.314
H18 C9 #11 C10 #12 H20 5 1 1 5 0 62.699 -0.886 0.284 -1.386 0.314
H19 C10 #12 C11 #13 H21 5 1 1 5 0 171.840 -0.012 0.284 -1.386 0.314
H19 C10 #12 C11 #13 H22 5 1 1 5 0 54.748 -0.694 0.284 -1.386 0.314
H20 C10 #12 C11 #13 H21 5 1 1 5 0 54.431 -0.686 0.284 -1.386 0.314
H20 C10 #12 C11 #13 H22 5 1 1 5 0 -62.662 -0.885 0.284 -1.386 0.314
H21 C11 #13 C12 #14 H23 5 1 1 5 0 -176.067 -0.003 0.284 -1.386 0.314
H21 C11 #13 C12 #14 H24 5 1 1 5 0 -54.425 -0.686 0.284 -1.386 0.314
H22 C11 #13 C12 #14 H23 5 1 1 5 0 -58.684 -0.795 0.284 -1.386 0.314
H22 C11 #13 C12 #14 H24 5 1 1 5 0 62.958 -0.891 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -25.5393
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
33.688 27.639 67.065 -39.426 9.743 -3.694
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.893 1.370 2.366 -0.996 0.000 3.938 0.068
C5 #5 C2 #2 2.898 1.344 2.330 -0.986 0.000 3.938 0.068
N1 #6 C3 #3 2.937 1.357 2.362 -1.005 0.000 3.984 0.070
C6 #7 C2 #2 3.789 -0.064 0.110 -0.174 0.000 3.938 0.068
C6 #7 C3 #3 4.318 -0.054 0.020 -0.074 0.000 3.938 0.068
C6 #7 C4 #4 3.808 -0.065 0.104 -0.169 0.000 3.938 0.068
C7 #8 C1 #1 3.795 -0.064 0.108 -0.173 4.477 3.938 0.068
C7 #8 C4 #4 4.448 -0.047 0.014 -0.061 0.000 3.938 0.068
C7 #8 C5 #5 3.073 0.602 1.278 -0.677 5.512 3.938 0.068
N2 #9 N1 #6 3.893 -0.071 0.077 -0.148 0.921 3.917 0.071
C8 #10 N1 #6 4.421 -0.053 0.018 -0.071 -15.402 3.984 0.070
C8 #10 C6 #7 3.129 0.451 1.053 -0.602 5.414 3.938 0.068
C9 #11 C7 #8 3.876 -0.067 0.083 -0.150 0.000 3.938 0.068
C10 #12 C7 #8 4.348 -0.052 0.019 -0.071 0.000 3.938 0.068
C10 #12 N2 #9 2.976 0.758 1.515 -0.757 0.000 3.867 0.069
C11 #13 C7 #8 3.851 -0.067 0.090 -0.157 0.000 3.938 0.068
C11 #13 C8 #10 2.922 1.210 2.144 -0.934 0.000 3.938 0.068
C12 #14 C6 #7 3.877 -0.067 0.083 -0.150 4.383 3.938 0.068
C12 #14 C9 #11 2.915 1.250 2.200 -0.950 0.000 3.938 0.068
O1 #15 N1 #6 4.307 -0.051 0.016 -0.067 46.305 3.850 0.070
O1 #15 C6 #7 2.892 0.868 1.671 -0.803 -17.144 3.795 0.069
O1 #15 C9 #11 2.961 0.616 1.307 -0.691 0.000 3.795 0.069
O1 #15 C10 #12 3.543 -0.052 0.164 -0.216 0.000 3.795 0.069
O1 #15 C11 #13 2.950 0.651 1.358 -0.707 0.000 3.795 0.069
H1 #16 C3 #3 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H1 #16 C4 #4 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H1 #16 C5 #5 3.373 -0.022 0.063 -0.086 0.000 3.599 0.028
H1 #16 C6 #7 2.644 0.568 0.980 -0.412 0.000 3.599 0.028
H2 #17 C3 #3 2.814 0.242 0.519 -0.277 0.000 3.599 0.028
H2 #17 C4 #4 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028
H2 #17 C5 #5 2.705 0.424 0.780 -0.356 0.000 3.599 0.028
H2 #17 C6 #7 2.667 0.511 0.902 -0.391 0.000 3.599 0.028
H3 #18 C4 #4 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H3 #18 C5 #5 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H3 #18 N1 #6 3.425 -0.021 0.065 -0.086 0.000 3.667 0.028
H3 #18 H1 #16 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H3 #18 H2 #17 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H4 #19 C4 #4 2.809 0.249 0.529 -0.280 0.000 3.599 0.028
H4 #19 C5 #5 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H4 #19 N1 #6 2.772 0.389 0.728 -0.339 0.000 3.667 0.028
H4 #19 H1 #16 2.434 0.082 0.239 -0.157 0.000 2.970 0.022
H4 #19 H2 #17 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H5 #20 C1 #1 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028
H5 #20 C5 #5 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H5 #20 N1 #6 3.909 -0.024 0.012 -0.036 0.000 3.667 0.028
H5 #20 H3 #18 2.520 0.035 0.161 -0.126 0.000 2.970 0.022
H5 #20 H4 #19 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H6 #21 C1 #1 2.825 0.228 0.498 -0.270 0.000 3.599 0.028
H6 #21 C5 #5 2.831 0.221 0.487 -0.266 0.000 3.599 0.028
H6 #21 N1 #6 3.389 -0.018 0.075 -0.093 0.000 3.667 0.028
H6 #21 H2 #17 2.678 -0.006 0.079 -0.085 0.000 2.970 0.022
H6 #21 H3 #18 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H6 #21 H4 #19 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022
H7 #22 C1 #1 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028
H7 #22 C2 #2 2.809 0.248 0.528 -0.280 0.000 3.599 0.028
H7 #22 N1 #6 2.773 0.387 0.725 -0.339 0.000 3.667 0.028
H7 #22 H4 #19 2.676 -0.006 0.079 -0.085 0.000 2.970 0.022
H7 #22 H5 #20 2.444 0.075 0.228 -0.153 0.000 2.970 0.022
H7 #22 H6 #21 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H8 #23 C1 #1 3.873 -0.024 0.011 -0.035 0.000 3.599 0.028
H8 #23 C2 #2 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H8 #23 N1 #6 3.424 -0.021 0.066 -0.087 0.000 3.667 0.028
H8 #23 H5 #20 2.520 0.036 0.161 -0.126 0.000 2.970 0.022
H8 #23 H6 #21 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H9 #24 C1 #1 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028
H9 #24 C2 #2 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H9 #24 C3 #3 3.446 -0.026 0.049 -0.074 0.000 3.599 0.028
H9 #24 C6 #7 2.705 0.425 0.782 -0.357 0.000 3.599 0.028
H9 #24 C7 #8 2.739 0.359 0.689 -0.330 0.000 3.599 0.028
H9 #24 H7 #22 2.424 0.089 0.251 -0.162 0.000 2.970 0.022
H9 #24 H8 #23 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H10 #25 C1 #1 2.707 0.421 0.776 -0.355 0.000 3.599 0.028
H10 #25 C2 #2 3.320 -0.018 0.077 -0.095 0.000 3.599 0.028
H10 #25 C3 #3 2.821 0.233 0.506 -0.273 0.000 3.599 0.028
H10 #25 C6 #7 2.692 0.452 0.820 -0.368 0.000 3.599 0.028
H10 #25 C7 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H10 #25 H2 #17 2.529 0.032 0.154 -0.123 0.000 2.970 0.022
H10 #25 H6 #21 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022
H10 #25 H7 #22 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #25 H8 #23 2.459 0.066 0.213 -0.147 0.000 2.970 0.022
H11 #26 C1 #1 2.737 0.363 0.694 -0.331 0.000 3.599 0.028
H11 #26 C5 #5 2.662 0.523 0.918 -0.395 0.000 3.599 0.028
H11 #26 N2 #9 2.857 0.120 0.348 -0.228 0.000 3.489 0.031
H11 #26 C8 #10 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028
H11 #26 O1 #15 2.622 0.318 0.667 -0.350 0.000 3.368 0.034
H11 #26 H1 #16 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022
H11 #26 H2 #17 2.527 0.032 0.156 -0.123 0.000 2.970 0.022
H11 #26 H9 #24 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022
H11 #26 H10 #25 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H12 #27 C1 #1 2.533 0.936 1.479 -0.543 0.000 3.599 0.028
H12 #27 C5 #5 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H12 #27 N2 #9 2.771 0.209 0.487 -0.278 0.000 3.489 0.031
H12 #27 C8 #10 2.746 0.347 0.671 -0.324 0.000 3.599 0.028
H12 #27 O1 #15 3.153 -0.027 0.079 -0.106 0.000 3.368 0.034
H12 #27 H1 #16 2.284 0.238 0.475 -0.237 0.000 2.970 0.022
H12 #27 H2 #17 2.842 -0.020 0.038 -0.058 0.000 2.970 0.022
H13 #28 C5 #5 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028
H13 #28 N1 #6 2.750 0.432 0.790 -0.357 0.000 3.667 0.028
H13 #28 C8 #10 2.659 0.531 0.929 -0.398 0.000 3.599 0.028
H13 #28 C12 #14 2.675 0.491 0.874 -0.383 0.000 3.599 0.028
H13 #28 O1 #15 3.276 -0.034 0.049 -0.082 0.000 3.368 0.034
H13 #28 H9 #24 3.036 -0.021 0.016 -0.037 0.000 2.970 0.022
H13 #28 H11 #26 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022
H13 #28 H12 #27 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H14 #29 C5 #5 2.839 0.211 0.472 -0.261 0.000 3.599 0.028
H14 #29 N1 #6 2.846 0.267 0.554 -0.287 0.000 3.667 0.028
H14 #29 C8 #10 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H14 #29 C12 #14 2.555 0.851 1.365 -0.514 0.000 3.599 0.028
H14 #29 O1 #15 2.615 0.330 0.685 -0.355 0.000 3.368 0.034
H14 #29 H9 #24 2.197 0.400 0.703 -0.303 0.000 2.970 0.022
H14 #29 H10 #25 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022
H14 #29 H11 #26 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H14 #29 H12 #27 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H15 #30 C6 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H15 #30 C7 #8 2.633 0.599 1.023 -0.424 0.000 3.599 0.028
H15 #30 C10 #12 2.814 0.242 0.519 -0.277 0.000 3.599 0.028
H15 #30 C11 #13 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H15 #30 C12 #14 2.716 0.403 0.750 -0.348 0.000 3.599 0.028
H15 #30 O1 #15 3.283 -0.034 0.048 -0.081 0.000 3.368 0.034
H15 #30 H12 #27 2.969 -0.022 0.022 -0.043 0.000 2.970 0.022
H15 #30 H13 #28 2.313 0.197 0.415 -0.218 0.000 2.970 0.022
H16 #31 C6 #7 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H16 #31 C7 #8 2.750 0.340 0.661 -0.321 0.000 3.599 0.028
H16 #31 C10 #12 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H16 #31 C11 #13 3.897 -0.023 0.010 -0.033 0.000 3.599 0.028
H16 #31 C12 #14 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028
H16 #31 O1 #15 2.569 0.427 0.825 -0.398 0.000 3.368 0.034
H16 #31 H11 #26 3.137 -0.019 0.011 -0.030 0.000 2.970 0.022
H16 #31 H12 #27 2.111 0.644 1.036 -0.391 0.000 2.970 0.022
H16 #31 H13 #28 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022
H17 #32 N2 #9 2.822 0.152 0.400 -0.247 0.000 3.489 0.031
H17 #32 C11 #13 2.799 0.262 0.549 -0.286 0.000 3.599 0.028
H17 #32 C12 #14 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028
H17 #32 O1 #15 2.708 0.187 0.471 -0.284 0.000 3.368 0.034
H17 #32 H15 #30 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H17 #32 H16 #31 2.445 0.075 0.227 -0.153 0.000 2.970 0.022
H18 #33 N2 #9 3.472 -0.031 0.033 -0.064 0.000 3.489 0.031
H18 #33 C11 #13 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H18 #33 H15 #30 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
H18 #33 H16 #31 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
H19 #34 N2 #9 3.405 -0.031 0.042 -0.073 0.000 3.489 0.031
H19 #34 C8 #10 2.816 0.239 0.515 -0.275 0.000 3.599 0.028
H19 #34 C12 #14 2.805 0.254 0.536 -0.282 0.000 3.599 0.028
H19 #34 H15 #30 2.669 -0.005 0.082 -0.087 0.000 2.970 0.022
H19 #34 H17 #32 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H19 #34 H18 #33 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H20 #35 C8 #10 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H20 #35 C12 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H20 #35 H17 #32 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H20 #35 H18 #33 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H21 #36 N2 #9 2.820 0.155 0.403 -0.249 0.000 3.489 0.031
H21 #36 C8 #10 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028
H21 #36 C9 #11 2.799 0.262 0.549 -0.286 0.000 3.599 0.028
H21 #36 O1 #15 2.692 0.208 0.503 -0.295 0.000 3.368 0.034
H21 #36 H17 #32 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022
H21 #36 H19 #34 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022
H21 #36 H20 #35 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H22 #37 N2 #9 3.474 -0.031 0.033 -0.064 0.000 3.489 0.031
H22 #37 C9 #11 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H22 #37 H19 #34 2.452 0.070 0.220 -0.150 0.000 2.970 0.022
H22 #37 H20 #35 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H23 #38 C7 #8 2.601 0.694 1.152 -0.459 0.000 3.599 0.028
H23 #38 C8 #10 2.708 0.419 0.773 -0.354 0.000 3.599 0.028
H23 #38 C9 #11 3.301 -0.016 0.083 -0.099 0.000 3.599 0.028
H23 #38 C10 #12 2.794 0.269 0.559 -0.290 0.000 3.599 0.028
H23 #38 O1 #15 3.278 -0.034 0.049 -0.082 0.000 3.368 0.034
H23 #38 H13 #28 2.337 0.169 0.373 -0.204 0.000 2.970 0.022
H23 #38 H14 #29 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022
H23 #38 H15 #30 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H23 #38 H19 #34 2.644 -0.001 0.092 -0.092 0.000 2.970 0.022
H23 #38 H21 #36 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H23 #38 H22 #37 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H24 #39 C7 #8 2.667 0.510 0.900 -0.390 0.000 3.599 0.028
H24 #39 C8 #10 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028
H24 #39 C10 #12 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H24 #39 O1 #15 2.559 0.450 0.858 -0.408 0.000 3.368 0.034
H24 #39 H13 #28 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022
H24 #39 H14 #29 2.281 0.242 0.481 -0.239 0.000 2.970 0.022
H24 #39 H21 #36 2.468 0.061 0.205 -0.144 0.000 2.970 0.022
H24 #39 H22 #37 2.517 0.037 0.164 -0.127 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRANS-2-CHLORO-4-ISOPROPYL-5,5-DIMETHYL-1,3,2LAMBDA-5--DIOX 981051408
New Structure Name/Conformational Index: CULVEK
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 3
PI PAIR ON O OR S 5
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO3 CL1 #2 CL O1 #3 OPO2 O2 #4 OP
O3 #5 OPO2 C1 #6 CR C2 #7 CR C3 #8 CR
C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR
C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC
H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC
H16 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 CL1 #2 12 O1 #3 6 O2 #4 32
O3 #5 6 C1 #6 1 C2 #7 1 C3 #8 1
C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1
C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5
H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5
H16 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 CL1 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000
H16 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.558 CL1 #2 -0.316 O1 #3 -0.551 O2 #4 -0.700
O3 #5 -0.551 C1 #6 0.280 C2 #7 0.000 C3 #8 0.280
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000
H16 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -28.97124
Bond Stretching 3.42322
Angle Bending 10.40473
Out-of-Plane Bending 0.00000
Stretch-Bend -0.61843
Bond Torsion
Rotatable Bonds -0.26215
Ring Bonds 5.04421
Total Torsion 4.78206
Nonbonded
vdW Repulsion 48.92207
vdW Attraction -32.10796
Net vdW 16.81411
Electrostatic -63.77693
RMS gradient = 2.68E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 CL1 #2 25 12 0 2.001 2.023 -0.022 0.108 3.063
P1 #1 O1 #3 25 6 0 1.610 1.630 -0.020 0.154 5.243
P1 #1 O2 #4 25 32 0 1.496 1.510 -0.014 0.117 8.296
P1 #1 O3 #5 25 6 0 1.609 1.630 -0.021 0.170 5.243
O1 #3 C1 #6 6 1 0 1.414 1.418 -0.004 0.006 5.047
O3 #5 C3 #8 6 1 0 1.423 1.418 0.005 0.009 5.047
C1 #6 C2 #7 1 1 0 1.547 1.508 0.039 0.431 4.258
C1 #6 H1 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
C1 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #7 C3 #8 1 1 0 1.560 1.508 0.052 0.745 4.258
C2 #7 C4 #9 1 1 0 1.538 1.508 0.030 0.268 4.258
C2 #7 C5 #10 1 1 0 1.540 1.508 0.032 0.293 4.258
C3 #8 C6 #11 1 1 0 1.555 1.508 0.047 0.616 4.258
C3 #8 H3 #16 1 5 0 1.098 1.093 0.005 0.009 4.766
C4 #9 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 H5 #18 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #9 H6 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #10 H7 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #10 H8 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #10 H9 #22 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #11 C7 #12 1 1 0 1.539 1.508 0.031 0.275 4.258
C6 #11 C8 #13 1 1 0 1.533 1.508 0.025 0.189 4.258
C6 #11 H10 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #12 H11 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #12 H12 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #12 H13 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #13 H14 #27 1 5 0 1.090 1.093 -0.003 0.003 4.766
C8 #13 H15 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #13 H16 #29 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 3.4232
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 P1 #1 O1 12 25 6 0 105.631 98.818 6.813 1.443 1.489
CL1 P1 #1 O2 12 25 32 0 112.335 106.320 6.015 0.992 1.305
CL1 P1 #1 O3 12 25 6 0 105.548 98.818 6.730 1.409 1.489
O1 P1 #1 O2 6 25 32 0 114.603 109.688 4.915 0.768 1.501
O1 P1 #1 O3 6 25 6 0 103.158 99.311 3.847 0.559 1.769
O2 P1 #1 O3 32 25 6 0 114.580 109.688 4.892 0.761 1.501
P1 O1 #3 C1 25 6 1 0 118.361 115.581 2.780 0.182 1.095
P1 O3 #5 C3 25 6 1 0 119.613 115.581 4.032 0.379 1.095
O1 C1 #6 C2 6 1 1 0 111.805 108.133 3.672 0.286 0.992
O1 C1 #6 H1 6 1 5 0 109.167 108.577 0.590 0.006 0.781
O1 C1 #6 H2 6 1 5 0 107.308 108.577 -1.269 0.028 0.781
C2 C1 #6 H1 1 1 5 0 111.288 110.549 0.739 0.008 0.636
C2 C1 #6 H2 1 1 5 0 110.601 110.549 0.052 0.000 0.636
H1 C1 #6 H2 5 1 5 0 106.451 108.836 -2.385 0.065 0.516
C1 C2 #7 C3 1 1 1 0 107.423 109.608 -2.185 0.090 0.851
C1 C2 #7 C4 1 1 1 0 108.396 109.608 -1.212 0.028 0.851
C1 C2 #7 C5 1 1 1 0 107.760 109.608 -1.848 0.065 0.851
C3 C2 #7 C4 1 1 1 0 113.075 109.608 3.467 0.219 0.851
C3 C2 #7 C5 1 1 1 0 111.225 109.608 1.617 0.048 0.851
C4 C2 #7 C5 1 1 1 0 108.783 109.608 -0.825 0.013 0.851
O3 C3 #8 C2 6 1 1 0 110.582 108.133 2.449 0.128 0.992
O3 C3 #8 C6 6 1 1 0 108.161 108.133 0.028 0.000 0.992
O3 C3 #8 H3 6 1 5 0 107.224 108.577 -1.353 0.032 0.781
C2 C3 #8 C6 1 1 1 0 117.520 109.608 7.912 1.103 0.851
C2 C3 #8 H3 1 1 5 0 106.329 110.549 -4.220 0.256 0.636
C6 C3 #8 H3 1 1 5 0 106.497 110.549 -4.052 0.235 0.636
C2 C4 #9 H4 1 1 5 0 112.113 110.549 1.564 0.034 0.636
C2 C4 #9 H5 1 1 5 0 110.902 110.549 0.353 0.002 0.636
C2 C4 #9 H6 1 1 5 0 111.426 110.549 0.877 0.011 0.636
H4 C4 #9 H5 5 1 5 0 107.396 108.836 -1.440 0.024 0.516
H4 C4 #9 H6 5 1 5 0 108.402 108.836 -0.434 0.002 0.516
H5 C4 #9 H6 5 1 5 0 106.343 108.836 -2.493 0.072 0.516
C2 C5 #10 H7 1 1 5 0 110.992 110.549 0.443 0.003 0.636
C2 C5 #10 H8 1 1 5 0 111.982 110.549 1.433 0.028 0.636
C2 C5 #10 H9 1 1 5 0 111.175 110.549 0.626 0.005 0.636
H7 C5 #10 H8 5 1 5 0 106.948 108.836 -1.888 0.041 0.516
H7 C5 #10 H9 5 1 5 0 107.576 108.836 -1.260 0.018 0.516
H8 C5 #10 H9 5 1 5 0 107.952 108.836 -0.884 0.009 0.516
C3 C6 #11 C7 1 1 1 0 109.240 109.608 -0.368 0.003 0.851
C3 C6 #11 C8 1 1 1 0 114.737 109.608 5.129 0.473 0.851
C3 C6 #11 H10 1 1 5 0 109.862 110.549 -0.687 0.007 0.636
C7 C6 #11 C8 1 1 1 0 107.572 109.608 -2.036 0.078 0.851
C7 C6 #11 H10 1 1 5 0 106.540 110.549 -4.009 0.230 0.636
C8 C6 #11 H10 1 1 5 0 108.556 110.549 -1.993 0.056 0.636
C6 C7 #12 H11 1 1 5 0 110.812 110.549 0.263 0.001 0.636
C6 C7 #12 H12 1 1 5 0 111.456 110.549 0.907 0.011 0.636
C6 C7 #12 H13 1 1 5 0 110.861 110.549 0.312 0.001 0.636
H11 C7 #12 H12 5 1 5 0 108.095 108.836 -0.741 0.006 0.516
H11 C7 #12 H13 5 1 5 0 107.418 108.836 -1.418 0.023 0.516
H12 C7 #12 H13 5 1 5 0 108.046 108.836 -0.790 0.007 0.516
C6 C8 #13 H14 1 1 5 0 112.485 110.549 1.936 0.052 0.636
C6 C8 #13 H15 1 1 5 0 111.790 110.549 1.241 0.021 0.636
C6 C8 #13 H16 1 1 5 0 110.263 110.549 -0.286 0.001 0.636
H14 C8 #13 H15 5 1 5 0 107.983 108.836 -0.853 0.008 0.516
H14 C8 #13 H16 5 1 5 0 106.808 108.836 -2.028 0.047 0.516
H15 C8 #13 H16 5 1 5 0 107.246 108.836 -1.590 0.029 0.516
TOTAL ANGLE STRAIN ENERGY = 10.4047
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 P1 #1 O1 12 25 6 0 105.631 6.813 -0.022 -0.093 0.250
O1 P1 #1 CL1 6 25 12 0 105.631 6.813 -0.020 -0.085 0.250
CL1 P1 #1 O2 12 25 32 0 112.335 6.015 -0.022 -0.082 0.250
O2 P1 #1 CL1 32 25 12 0 112.335 6.015 -0.014 -0.052 0.250
CL1 P1 #1 O3 12 25 6 0 105.548 6.730 -0.022 -0.092 0.250
O3 P1 #1 CL1 6 25 12 0 105.548 6.730 -0.021 -0.088 0.250
O1 P1 #1 O2 6 25 32 0 114.603 4.915 -0.020 -0.073 0.300
O2 P1 #1 O1 32 25 6 0 114.603 4.915 -0.014 -0.051 0.300
O1 P1 #1 O3 6 25 6 0 103.158 3.847 -0.020 -0.057 0.300
O3 P1 #1 O1 6 25 6 0 103.158 3.847 -0.021 -0.060 0.300
O2 P1 #1 O3 32 25 6 0 114.580 4.892 -0.014 -0.051 0.300
O3 P1 #1 O2 6 25 32 0 114.580 4.892 -0.021 -0.077 0.300
P1 O1 #3 C1 25 6 1 0 118.361 2.780 -0.020 -0.069 0.500
C1 O1 #3 P1 1 6 25 0 118.361 2.780 -0.004 -0.008 0.300
P1 O3 #5 C3 25 6 1 0 119.613 4.032 -0.021 -0.105 0.500
C3 O3 #5 P1 1 6 25 0 119.613 4.032 0.005 0.015 0.300
O1 C1 #6 C2 6 1 1 0 111.805 3.672 -0.004 -0.015 0.417
C2 C1 #6 O1 1 1 6 0 111.805 3.672 0.039 0.062 0.173
O1 C1 #6 H1 6 1 5 0 109.167 0.590 -0.004 -0.003 0.436
H1 C1 #6 O1 5 1 6 0 109.167 0.590 0.003 0.000 0.013
O1 C1 #6 H2 6 1 5 0 107.308 -1.269 -0.004 0.006 0.436
H2 C1 #6 O1 5 1 6 0 107.308 -1.269 0.003 0.000 0.013
C2 C1 #6 H1 1 1 5 0 111.288 0.739 0.039 0.016 0.227
H1 C1 #6 C2 5 1 1 0 111.288 0.739 0.003 0.000 0.070
C2 C1 #6 H2 1 1 5 0 110.601 0.052 0.039 0.001 0.227
H2 C1 #6 C2 5 1 1 0 110.601 0.052 0.003 0.000 0.070
H1 C1 #6 H2 5 1 5 0 106.451 -2.385 0.003 -0.002 0.115
H2 C1 #6 H1 5 1 5 0 106.451 -2.385 0.003 -0.002 0.115
C1 C2 #7 C3 1 1 1 0 107.423 -2.185 0.039 -0.044 0.206
C3 C2 #7 C1 1 1 1 0 107.423 -2.185 0.052 -0.059 0.206
C1 C2 #7 C4 1 1 1 0 108.396 -1.212 0.039 -0.024 0.206
C4 C2 #7 C1 1 1 1 0 108.396 -1.212 0.030 -0.019 0.206
C1 C2 #7 C5 1 1 1 0 107.760 -1.848 0.039 -0.037 0.206
C5 C2 #7 C1 1 1 1 0 107.760 -1.848 0.032 -0.031 0.206
C3 C2 #7 C4 1 1 1 0 113.075 3.467 0.052 0.093 0.206
C4 C2 #7 C3 1 1 1 0 113.075 3.467 0.030 0.055 0.206
C3 C2 #7 C5 1 1 1 0 111.225 1.617 0.052 0.043 0.206
C5 C2 #7 C3 1 1 1 0 111.225 1.617 0.032 0.027 0.206
C4 C2 #7 C5 1 1 1 0 108.783 -0.825 0.030 -0.013 0.206
C5 C2 #7 C4 1 1 1 0 108.783 -0.825 0.032 -0.014 0.206
O3 C3 #8 C2 6 1 1 0 110.582 2.449 0.005 0.012 0.417
C2 C3 #8 O3 1 1 6 0 110.582 2.449 0.052 0.055 0.173
O3 C3 #8 C6 6 1 1 0 108.161 0.028 0.005 0.000 0.417
C6 C3 #8 O3 1 1 6 0 108.161 0.028 0.047 0.001 0.173
O3 C3 #8 H3 6 1 5 0 107.224 -1.353 0.005 -0.007 0.436
H3 C3 #8 O3 5 1 6 0 107.224 -1.353 0.005 0.000 0.013
C2 C3 #8 C6 1 1 1 0 117.520 7.912 0.052 0.213 0.206
C6 C3 #8 C2 1 1 1 0 117.520 7.912 0.047 0.192 0.206
C2 C3 #8 H3 1 1 5 0 106.329 -4.220 0.052 -0.125 0.227
H3 C3 #8 C2 5 1 1 0 106.329 -4.220 0.005 -0.004 0.070
C6 C3 #8 H3 1 1 5 0 106.497 -4.052 0.047 -0.108 0.227
H3 C3 #8 C6 5 1 1 0 106.497 -4.052 0.005 -0.004 0.070
C2 C4 #9 H4 1 1 5 0 112.113 1.564 0.030 0.027 0.227
H4 C4 #9 C2 5 1 1 0 112.113 1.564 0.002 0.000 0.070
C2 C4 #9 H5 1 1 5 0 110.902 0.353 0.030 0.006 0.227
H5 C4 #9 C2 5 1 1 0 110.902 0.353 0.003 0.000 0.070
C2 C4 #9 H6 1 1 5 0 111.426 0.877 0.030 0.015 0.227
H6 C4 #9 C2 5 1 1 0 111.426 0.877 0.001 0.000 0.070
H4 C4 #9 H5 5 1 5 0 107.396 -1.440 0.002 -0.001 0.115
H5 C4 #9 H4 5 1 5 0 107.396 -1.440 0.003 -0.001 0.115
H4 C4 #9 H6 5 1 5 0 108.402 -0.434 0.002 0.000 0.115
H6 C4 #9 H4 5 1 5 0 108.402 -0.434 0.001 0.000 0.115
H5 C4 #9 H6 5 1 5 0 106.343 -2.493 0.003 -0.003 0.115
H6 C4 #9 H5 5 1 5 0 106.343 -2.493 0.001 -0.001 0.115
C2 C5 #10 H7 1 1 5 0 110.992 0.443 0.032 0.008 0.227
H7 C5 #10 C2 5 1 1 0 110.992 0.443 0.003 0.000 0.070
C2 C5 #10 H8 1 1 5 0 111.982 1.433 0.032 0.026 0.227
H8 C5 #10 C2 5 1 1 0 111.982 1.433 0.001 0.000 0.070
C2 C5 #10 H9 1 1 5 0 111.175 0.626 0.032 0.011 0.227
H9 C5 #10 C2 5 1 1 0 111.175 0.626 0.003 0.000 0.070
H7 C5 #10 H8 5 1 5 0 106.948 -1.888 0.003 -0.002 0.115
H8 C5 #10 H7 5 1 5 0 106.948 -1.888 0.001 -0.001 0.115
H7 C5 #10 H9 5 1 5 0 107.576 -1.260 0.003 -0.001 0.115
H9 C5 #10 H7 5 1 5 0 107.576 -1.260 0.003 -0.001 0.115
H8 C5 #10 H9 5 1 5 0 107.952 -0.884 0.001 0.000 0.115
H9 C5 #10 H8 5 1 5 0 107.952 -0.884 0.003 -0.001 0.115
C3 C6 #11 C7 1 1 1 0 109.240 -0.368 0.047 -0.009 0.206
C7 C6 #11 C3 1 1 1 0 109.240 -0.368 0.031 -0.006 0.206
C3 C6 #11 C8 1 1 1 0 114.737 5.129 0.047 0.125 0.206
C8 C6 #11 C3 1 1 1 0 114.737 5.129 0.025 0.068 0.206
C3 C6 #11 H10 1 1 5 0 109.862 -0.687 0.047 -0.018 0.227
H10 C6 #11 C3 5 1 1 0 109.862 -0.687 0.001 0.000 0.070
C7 C6 #11 C8 1 1 1 0 107.572 -2.036 0.031 -0.033 0.206
C8 C6 #11 C7 1 1 1 0 107.572 -2.036 0.025 -0.027 0.206
C7 C6 #11 H10 1 1 5 0 106.540 -4.009 0.031 -0.071 0.227
H10 C6 #11 C7 5 1 1 0 106.540 -4.009 0.001 -0.001 0.070
C8 C6 #11 H10 1 1 5 0 108.556 -1.993 0.025 -0.029 0.227
H10 C6 #11 C8 5 1 1 0 108.556 -1.993 0.001 -0.001 0.070
C6 C7 #12 H11 1 1 5 0 110.812 0.263 0.031 0.005 0.227
H11 C7 #12 C6 5 1 1 0 110.812 0.263 0.002 0.000 0.070
C6 C7 #12 H12 1 1 5 0 111.456 0.907 0.031 0.016 0.227
H12 C7 #12 C6 5 1 1 0 111.456 0.907 0.002 0.000 0.070
C6 C7 #12 H13 1 1 5 0 110.861 0.312 0.031 0.005 0.227
H13 C7 #12 C6 5 1 1 0 110.861 0.312 0.002 0.000 0.070
H11 C7 #12 H12 5 1 5 0 108.095 -0.741 0.002 0.000 0.115
H12 C7 #12 H11 5 1 5 0 108.095 -0.741 0.002 -0.001 0.115
H11 C7 #12 H13 5 1 5 0 107.418 -1.418 0.002 -0.001 0.115
H13 C7 #12 H11 5 1 5 0 107.418 -1.418 0.002 -0.001 0.115
H12 C7 #12 H13 5 1 5 0 108.046 -0.790 0.002 -0.001 0.115
H13 C7 #12 H12 5 1 5 0 108.046 -0.790 0.002 -0.001 0.115
C6 C8 #13 H14 1 1 5 0 112.485 1.936 0.025 0.028 0.227
H14 C8 #13 C6 5 1 1 0 112.485 1.936 -0.003 -0.001 0.070
C6 C8 #13 H15 1 1 5 0 111.790 1.241 0.025 0.018 0.227
H15 C8 #13 C6 5 1 1 0 111.790 1.241 0.002 0.000 0.070
C6 C8 #13 H16 1 1 5 0 110.263 -0.286 0.025 -0.004 0.227
H16 C8 #13 C6 5 1 1 0 110.263 -0.286 0.003 0.000 0.070
H14 C8 #13 H15 5 1 5 0 107.983 -0.853 -0.003 0.001 0.115
H15 C8 #13 H14 5 1 5 0 107.983 -0.853 0.002 -0.001 0.115
H14 C8 #13 H16 5 1 5 0 106.808 -2.028 -0.003 0.002 0.115
H16 C8 #13 H14 5 1 5 0 106.808 -2.028 0.003 -0.002 0.115
H15 C8 #13 H16 5 1 5 0 107.246 -1.590 0.002 -0.001 0.115
H16 C8 #13 H15 5 1 5 0 107.246 -1.590 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6184
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 O1 #3 C1 #6 C2 25 6 1 1 0 57.086 0.001 0.000 0.000 0.200
P1 O1 #3 C1 #6 H1 25 6 1 5 0 -66.490 0.002 0.000 0.000 0.061
P1 O1 #3 C1 #6 H2 25 6 1 5 0 178.527 0.000 0.000 0.000 0.061
P1 O3 #5 C3 #8 C2 25 6 1 1 0 -55.709 0.003 0.000 0.000 0.200
P1 O3 #5 C3 #8 C6 25 6 1 1 0 174.304 0.004 0.000 0.000 0.200
P1 O3 #5 C3 #8 H3 25 6 1 5 0 59.812 0.000 0.000 0.000 0.061
CL1 P1 #1 O1 #3 C1 12 25 6 1 0 65.828 0.015 0.000 0.000 0.650
CL1 P1 #1 O3 #5 C3 12 25 6 1 0 -65.870 0.015 0.000 0.000 0.650
O1 P1 #1 O3 #5 C3 6 25 6 1 0 44.756 0.117 0.000 0.000 0.777
O1 C1 #6 C2 #7 C3 6 1 1 1 0 -59.618 0.790 -0.688 1.757 0.477
O1 C1 #6 C2 #7 C4 6 1 1 1 0 62.881 0.894 -0.688 1.757 0.477
O1 C1 #6 C2 #7 C5 6 1 1 1 0 -179.549 0.000 -0.688 1.757 0.477
O2 P1 #1 O1 #3 C1 32 25 6 1 0 -169.968 0.078 1.205 0.914 0.612
O2 P1 #1 O3 #5 C3 32 25 6 1 0 170.003 0.078 1.205 0.914 0.612
O3 P1 #1 O1 #3 C1 6 25 6 1 0 -44.737 0.118 0.000 0.000 0.777
O3 C3 #8 C2 #7 C1 6 1 1 1 0 58.178 0.744 -0.688 1.757 0.477
O3 C3 #8 C2 #7 C4 6 1 1 1 0 -61.375 0.846 -0.688 1.757 0.477
O3 C3 #8 C2 #7 C5 6 1 1 1 0 175.879 0.014 -0.688 1.757 0.477
O3 C3 #8 C6 #11 C7 6 1 1 1 0 -78.873 1.388 -0.688 1.757 0.477
O3 C3 #8 C6 #11 C8 6 1 1 1 0 41.982 0.285 -0.688 1.757 0.477
O3 C3 #8 C6 #11 H10 6 1 1 5 0 164.597 0.107 -0.654 1.072 0.279
C1 C2 #7 C3 #8 C6 1 1 1 1 0 -176.998 0.004 0.103 0.681 0.332
C1 C2 #7 C3 #8 H3 1 1 1 5 0 -57.901 0.038 0.639 -0.630 0.264
C1 C2 #7 C4 #9 H4 1 1 1 5 0 -70.768 -0.116 0.639 -0.630 0.264
C1 C2 #7 C4 #9 H5 1 1 1 5 0 49.273 0.186 0.639 -0.630 0.264
C1 C2 #7 C4 #9 H6 1 1 1 5 0 167.530 0.005 0.639 -0.630 0.264
C1 C2 #7 C5 #10 H7 1 1 1 5 0 -54.358 0.095 0.639 -0.630 0.264
C1 C2 #7 C5 #10 H8 1 1 1 5 0 -173.804 0.001 0.639 -0.630 0.264
C1 C2 #7 C5 #10 H9 1 1 1 5 0 65.344 -0.062 0.639 -0.630 0.264
C2 C3 #8 C6 #11 C7 1 1 1 1 0 155.106 0.248 0.103 0.681 0.332
C2 C3 #8 C6 #11 C8 1 1 1 1 0 -84.039 0.846 0.103 0.681 0.332
C2 C3 #8 C6 #11 H10 1 1 1 5 0 38.575 0.399 0.639 -0.630 0.264
C3 C2 #7 C1 #6 H1 1 1 1 5 0 62.753 -0.031 0.639 -0.630 0.264
C3 C2 #7 C1 #6 H2 1 1 1 5 0 -179.137 0.000 0.639 -0.630 0.264
C3 C2 #7 C4 #9 H4 1 1 1 5 0 48.223 0.206 0.639 -0.630 0.264
C3 C2 #7 C4 #9 H5 1 1 1 5 0 168.265 0.005 0.639 -0.630 0.264
C3 C2 #7 C4 #9 H6 1 1 1 5 0 -73.478 -0.137 0.639 -0.630 0.264
C3 C2 #7 C5 #10 H7 1 1 1 5 0 -171.855 0.002 0.639 -0.630 0.264
C3 C2 #7 C5 #10 H8 1 1 1 5 0 68.700 -0.098 0.639 -0.630 0.264
C3 C2 #7 C5 #10 H9 1 1 1 5 0 -52.152 0.134 0.639 -0.630 0.264
C3 C6 #11 C7 #12 H11 1 1 1 5 0 -59.237 0.018 0.639 -0.630 0.264
C3 C6 #11 C7 #12 H12 1 1 1 5 0 61.188 -0.010 0.639 -0.630 0.264
C3 C6 #11 C7 #12 H13 1 1 1 5 0 -178.417 0.000 0.639 -0.630 0.264
C3 C6 #11 C8 #13 H14 1 1 1 5 0 60.633 -0.002 0.639 -0.630 0.264
C3 C6 #11 C8 #13 H15 1 1 1 5 0 -61.056 -0.008 0.639 -0.630 0.264
C3 C6 #11 C8 #13 H16 1 1 1 5 0 179.738 0.000 0.639 -0.630 0.264
C4 C2 #7 C1 #6 H1 1 1 1 5 0 -174.748 0.001 0.639 -0.630 0.264
C4 C2 #7 C1 #6 H2 1 1 1 5 0 -56.638 0.058 0.639 -0.630 0.264
C4 C2 #7 C3 #8 C6 1 1 1 1 0 63.450 0.622 0.103 0.681 0.332
C4 C2 #7 C3 #8 H3 1 1 1 5 0 -177.453 0.000 0.639 -0.630 0.264
C4 C2 #7 C5 #10 H7 1 1 1 5 0 62.961 -0.033 0.639 -0.630 0.264
C4 C2 #7 C5 #10 H8 1 1 1 5 0 -56.485 0.060 0.639 -0.630 0.264
C4 C2 #7 C5 #10 H9 1 1 1 5 0 -177.337 0.000 0.639 -0.630 0.264
C5 C2 #7 C1 #6 H1 1 1 1 5 0 -57.178 0.049 0.639 -0.630 0.264
C5 C2 #7 C1 #6 H2 1 1 1 5 0 60.932 -0.006 0.639 -0.630 0.264
C5 C2 #7 C3 #8 C6 1 1 1 1 0 -59.297 0.581 0.103 0.681 0.332
C5 C2 #7 C3 #8 H3 1 1 1 5 0 59.800 0.010 0.639 -0.630 0.264
C5 C2 #7 C4 #9 H4 1 1 1 5 0 172.318 0.002 0.639 -0.630 0.264
C5 C2 #7 C4 #9 H5 1 1 1 5 0 -67.641 -0.087 0.639 -0.630 0.264
C5 C2 #7 C4 #9 H6 1 1 1 5 0 50.617 0.161 0.639 -0.630 0.264
C7 C6 #11 C3 #8 H3 1 1 1 5 0 36.098 0.450 0.639 -0.630 0.264
C7 C6 #11 C8 #13 H14 1 1 1 5 0 -177.599 0.000 0.639 -0.630 0.264
C7 C6 #11 C8 #13 H15 1 1 1 5 0 60.712 -0.003 0.639 -0.630 0.264
C7 C6 #11 C8 #13 H16 1 1 1 5 0 -58.494 0.029 0.639 -0.630 0.264
C8 C6 #11 C3 #8 H3 1 1 1 5 0 156.953 0.014 0.639 -0.630 0.264
C8 C6 #11 C7 #12 H11 1 1 1 5 0 175.633 0.001 0.639 -0.630 0.264
C8 C6 #11 C7 #12 H12 1 1 1 5 0 -63.942 -0.046 0.639 -0.630 0.264
C8 C6 #11 C7 #12 H13 1 1 1 5 0 56.454 0.061 0.639 -0.630 0.264
H3 C3 #8 C6 #11 H10 5 1 1 5 0 -80.433 -1.101 0.284 -1.386 0.314
H10 C6 #11 C7 #12 H11 5 1 1 5 0 59.385 -0.812 0.284 -1.386 0.314
H10 C6 #11 C7 #12 H12 5 1 1 5 0 179.810 0.000 0.284 -1.386 0.314
H10 C6 #11 C7 #12 H13 5 1 1 5 0 -59.795 -0.822 0.284 -1.386 0.314
H10 C6 #11 C8 #13 H14 5 1 1 5 0 -62.682 -0.885 0.284 -1.386 0.314
H10 C6 #11 C8 #13 H15 5 1 1 5 0 175.629 -0.004 0.284 -1.386 0.314
H10 C6 #11 C8 #13 H16 5 1 1 5 0 56.423 -0.739 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.7821
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-47.225 16.814 48.922 -32.108 -63.777 -0.262
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #6 CL1 #2 3.355 0.339 1.215 -0.876 -6.471 4.017 0.136
C1 #6 O2 #4 3.895 -0.067 0.049 -0.116 -12.374 3.795 0.069
C1 #6 O3 #5 2.872 0.860 1.654 -0.793 -13.156 3.771 0.068
C2 #7 P1 #1 3.073 0.784 1.901 -1.117 0.000 3.842 0.131
C2 #7 CL1 #2 4.044 -0.136 0.125 -0.260 0.000 4.017 0.136
C2 #7 O2 #4 4.372 -0.044 0.011 -0.054 0.000 3.795 0.069
C3 #8 CL1 #2 3.378 0.285 1.123 -0.838 -6.428 4.017 0.136
C3 #8 O1 #3 2.900 0.749 1.494 -0.745 -13.029 3.771 0.068
C3 #8 O2 #4 3.913 -0.066 0.047 -0.113 -12.319 3.795 0.069
C4 #9 P1 #1 3.663 -0.118 0.240 -0.358 0.000 3.842 0.131
C4 #9 O1 #3 2.941 0.609 1.290 -0.681 0.000 3.771 0.068
C4 #9 O3 #5 3.011 0.418 1.004 -0.586 0.000 3.771 0.068
C5 #10 P1 #1 4.483 -0.078 0.017 -0.095 0.000 3.842 0.131
C5 #10 O1 #3 3.766 -0.068 0.069 -0.137 0.000 3.771 0.068
C5 #10 O3 #5 3.808 -0.068 0.060 -0.127 0.000 3.771 0.068
C6 #11 P1 #1 3.944 -0.127 0.093 -0.221 0.000 3.842 0.131
C6 #11 CL1 #2 4.657 -0.083 0.020 -0.103 0.000 4.017 0.136
C6 #11 C1 #6 3.958 -0.068 0.064 -0.131 0.000 3.938 0.068
C6 #11 C4 #9 3.235 0.245 0.732 -0.487 0.000 3.938 0.068
C6 #11 C5 #10 3.160 0.383 0.949 -0.566 0.000 3.938 0.068
C7 #12 P1 #1 4.496 -0.077 0.017 -0.093 0.000 3.842 0.131
C7 #12 CL1 #2 4.687 -0.081 0.018 -0.099 0.000 4.017 0.136
C7 #12 O3 #5 3.075 0.283 0.794 -0.511 0.000 3.771 0.068
C7 #12 C2 #7 3.926 -0.068 0.070 -0.138 0.000 3.938 0.068
C7 #12 C5 #10 4.312 -0.054 0.021 -0.075 0.000 3.938 0.068
C8 #13 P1 #1 4.391 -0.086 0.023 -0.109 0.000 3.842 0.131
C8 #13 O3 #5 2.818 1.111 2.007 -0.896 0.000 3.771 0.068
C8 #13 C2 #7 3.459 0.022 0.337 -0.315 0.000 3.938 0.068
C8 #13 C4 #9 3.350 0.103 0.490 -0.388 0.000 3.938 0.068
C8 #13 C5 #10 4.187 -0.060 0.031 -0.091 0.000 3.938 0.068
H1 #14 P1 #1 2.890 0.139 0.522 -0.382 0.000 3.449 0.061
H1 #14 CL1 #2 2.916 0.424 0.928 -0.504 0.000 3.713 0.053
H1 #14 O3 #5 3.265 -0.035 0.045 -0.080 0.000 3.325 0.035
H1 #14 C3 #8 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H1 #14 C4 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H1 #14 C5 #10 2.720 0.394 0.738 -0.344 0.000 3.599 0.028
H2 #15 P1 #1 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061
H2 #15 C3 #8 3.476 -0.027 0.044 -0.071 0.000 3.599 0.028
H2 #15 C4 #9 2.717 0.400 0.746 -0.346 0.000 3.599 0.028
H2 #15 C5 #10 2.741 0.355 0.683 -0.328 0.000 3.599 0.028
H3 #16 P1 #1 2.837 0.212 0.643 -0.431 0.000 3.449 0.061
H3 #16 CL1 #2 2.867 0.547 1.109 -0.562 0.000 3.713 0.053
H3 #16 O1 #3 3.187 -0.033 0.060 -0.093 0.000 3.325 0.035
H3 #16 C1 #6 2.660 0.528 0.926 -0.397 0.000 3.599 0.028
H3 #16 C4 #9 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H3 #16 C5 #10 2.745 0.348 0.673 -0.325 0.000 3.599 0.028
H3 #16 C7 #12 2.526 0.962 1.514 -0.552 0.000 3.599 0.028
H3 #16 C8 #13 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H3 #16 H1 #14 2.466 0.062 0.206 -0.144 0.000 2.970 0.022
H4 #17 P1 #1 3.210 -0.044 0.150 -0.194 0.000 3.449 0.061
H4 #17 O1 #3 2.740 0.119 0.367 -0.248 0.000 3.325 0.035
H4 #17 O3 #5 2.654 0.218 0.523 -0.305 0.000 3.325 0.035
H4 #17 C1 #6 2.855 0.192 0.445 -0.252 0.000 3.599 0.028
H4 #17 C3 #8 2.777 0.295 0.596 -0.301 0.000 3.599 0.028
H4 #17 C5 #10 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H4 #17 C6 #11 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H4 #17 C8 #13 3.236 -0.007 0.105 -0.112 0.000 3.599 0.028
H5 #18 O1 #3 3.171 -0.032 0.064 -0.096 0.000 3.325 0.035
H5 #18 C1 #6 2.662 0.522 0.917 -0.395 0.000 3.599 0.028
H5 #18 C3 #8 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028
H5 #18 C5 #10 2.815 0.241 0.518 -0.277 0.000 3.599 0.028
H5 #18 H2 #15 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H6 #19 O3 #5 3.565 -0.030 0.014 -0.045 0.000 3.325 0.035
H6 #19 C1 #6 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028
H6 #19 C3 #8 2.961 0.098 0.298 -0.200 0.000 3.599 0.028
H6 #19 C5 #10 2.684 0.471 0.846 -0.375 0.000 3.599 0.028
H6 #19 C6 #11 3.064 0.042 0.202 -0.160 0.000 3.599 0.028
H6 #19 C8 #13 2.957 0.101 0.302 -0.201 0.000 3.599 0.028
H7 #20 C1 #6 2.691 0.454 0.823 -0.369 0.000 3.599 0.028
H7 #20 C3 #8 3.514 -0.028 0.038 -0.066 0.000 3.599 0.028
H7 #20 C4 #9 2.777 0.296 0.598 -0.302 0.000 3.599 0.028
H7 #20 H1 #14 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022
H7 #20 H2 #15 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H7 #20 H5 #18 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H7 #20 H6 #19 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022
H8 #21 C1 #6 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H8 #21 C3 #8 2.897 0.149 0.379 -0.230 0.000 3.599 0.028
H8 #21 C4 #9 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H8 #21 C6 #11 2.930 0.121 0.335 -0.214 0.000 3.599 0.028
H8 #21 C8 #13 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028
H8 #21 H6 #19 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H9 #22 C1 #6 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H9 #22 C3 #8 2.755 0.332 0.649 -0.318 0.000 3.599 0.028
H9 #22 C4 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H9 #22 C6 #11 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028
H9 #22 H1 #14 2.560 0.021 0.134 -0.113 0.000 2.970 0.022
H9 #22 H3 #16 2.491 0.049 0.184 -0.135 0.000 2.970 0.022
H10 #23 O3 #5 3.345 -0.035 0.033 -0.068 0.000 3.325 0.035
H10 #23 C2 #7 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H10 #23 C4 #9 3.348 -0.020 0.070 -0.090 0.000 3.599 0.028
H10 #23 C5 #10 2.726 0.384 0.723 -0.340 0.000 3.599 0.028
H10 #23 H3 #16 2.611 0.006 0.106 -0.100 0.000 2.970 0.022
H10 #23 H6 #19 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022
H10 #23 H8 #21 2.187 0.424 0.736 -0.312 0.000 2.970 0.022
H10 #23 H9 #22 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022
H11 #24 O3 #5 3.528 -0.031 0.016 -0.048 0.000 3.325 0.035
H11 #24 C3 #8 2.761 0.321 0.634 -0.313 0.000 3.599 0.028
H11 #24 C8 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H11 #24 H3 #16 2.324 0.183 0.395 -0.211 0.000 2.970 0.022
H11 #24 H10 #23 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H12 #25 O3 #5 2.813 0.063 0.272 -0.209 0.000 3.325 0.035
H12 #25 C3 #8 2.786 0.281 0.576 -0.295 0.000 3.599 0.028
H12 #25 C8 #13 2.764 0.316 0.627 -0.311 0.000 3.599 0.028
H12 #25 H3 #16 2.787 -0.017 0.048 -0.065 0.000 2.970 0.022
H12 #25 H10 #23 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H13 #26 C3 #8 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H13 #26 C8 #13 2.693 0.450 0.817 -0.367 0.000 3.599 0.028
H13 #26 H10 #23 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H14 #27 O3 #5 3.118 -0.028 0.079 -0.107 0.000 3.325 0.035
H14 #27 C2 #7 3.256 -0.010 0.098 -0.108 0.000 3.599 0.028
H14 #27 C3 #8 2.895 0.152 0.383 -0.231 0.000 3.599 0.028
H14 #27 C4 #9 2.688 0.461 0.832 -0.371 0.000 3.599 0.028
H14 #27 C7 #12 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028
H14 #27 H4 #17 2.570 0.018 0.128 -0.111 0.000 2.970 0.022
H14 #27 H6 #19 2.134 0.571 0.936 -0.366 0.000 2.970 0.022
H14 #27 H10 #23 2.533 0.030 0.152 -0.122 0.000 2.970 0.022
H15 #28 O3 #5 2.552 0.401 0.793 -0.392 0.000 3.325 0.035
H15 #28 C3 #8 2.890 0.156 0.390 -0.233 0.000 3.599 0.028
H15 #28 C4 #9 3.812 -0.025 0.013 -0.038 0.000 3.599 0.028
H15 #28 C7 #12 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H15 #28 H10 #23 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H15 #28 H12 #25 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H15 #28 H13 #26 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022
H16 #29 C3 #8 3.540 -0.028 0.035 -0.063 0.000 3.599 0.028
H16 #29 C7 #12 2.699 0.437 0.798 -0.361 0.000 3.599 0.028
H16 #29 H10 #23 2.463 0.063 0.209 -0.146 0.000 2.970 0.022
H16 #29 H12 #25 3.098 -0.020 0.013 -0.033 0.000 2.970 0.022
H16 #29 H13 #26 2.449 0.072 0.224 -0.151 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(E)-2,3-BUTANEDIONE-2',4'-DINITROPHENYLHYDRAZONE 981051408
New Structure Name/Conformational Index: CUNVAI
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C9 #7 C=N C20 #8 C=OR
O21 #9 O=CR N2 #10 NO2 N1 #11 NO2 N7 #12 NC=C
N8 #13 N=C O3 #14 O2N O4 #15 O2N O2 #16 O2N
O1 #17 O2N C10 #18 CR C22 #19 CR H2 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HNCC H101 #24 HC
H102 #25 HC H103 #26 HC H221 #27 HC H222 #28 HC
H223 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C9 #7 3 C20 #8 3
O21 #9 7 N2 #10 45 N1 #11 45 N7 #12 40
N8 #13 9 O3 #14 32 O4 #15 32 O2 #16 32
O1 #17 32 C10 #18 1 C22 #19 1 H2 #20 5
H5 #21 5 H6 #22 5 H7 #23 28 H101 #24 5
H102 #25 5 H103 #26 5 H221 #27 5 H222 #28 5
H223 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C9 #7 0.000 C20 #8 0.000
O21 #9 0.000 N2 #10 0.000 N1 #11 0.000 N7 #12 0.000
N8 #13 0.000 O3 #14 0.000 O4 #15 0.000 O2 #16 0.000
O1 #17 0.000 C10 #18 0.000 C22 #19 0.000 H2 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000
H223 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.133 C2 #2 -0.150 C3 #3 0.133 C4 #4 0.100
C5 #5 -0.150 C6 #6 -0.150 C9 #7 0.389 C20 #8 0.509
O21 #9 -0.570 N2 #10 0.907 N1 #11 0.907 N7 #12 -0.458
N8 #13 -0.492 O3 #14 -0.520 O4 #15 -0.520 O2 #16 -0.520
O1 #17 -0.520 C10 #18 0.061 C22 #19 0.061 H2 #20 0.150
H5 #21 0.150 H6 #22 0.150 H7 #23 0.400 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000
H223 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 124.07960
Bond Stretching 3.84046
Angle Bending 10.46010
Out-of-Plane Bending -0.25713
Stretch-Bend 1.83877
Bond Torsion
Rotatable Bonds 10.85050
Ring Bonds 0.18923
Total Torsion 11.03973
Nonbonded
vdW Repulsion 72.55911
vdW Attraction -34.94800
Net vdW 37.61110
Electrostatic 59.54656
RMS gradient = 4.13E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.226 5.573
C1 #1 C6 #6 37 37 0 1.398 1.374 0.024 0.215 5.573
C1 #1 N2 #10 37 45 0 1.469 1.431 0.038 0.452 4.705
C2 #2 C3 #3 37 37 0 1.408 1.374 0.034 0.433 5.573
C2 #2 H2 #20 37 5 0 1.089 1.084 0.005 0.011 5.306
C3 #3 C4 #4 37 37 0 1.414 1.374 0.040 0.585 5.573
C3 #3 N1 #11 37 45 0 1.466 1.431 0.035 0.384 4.705
C4 #4 C5 #5 37 37 0 1.409 1.374 0.035 0.448 5.573
C4 #4 N7 #12 37 40 0 1.420 1.398 0.022 0.197 6.168
C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.259 5.573
C5 #5 H5 #21 37 5 0 1.089 1.084 0.005 0.011 5.306
C6 #6 H6 #22 37 5 0 1.089 1.084 0.005 0.010 5.306
C9 #7 C20 #8 3 3 1 1.517 1.489 0.028 0.241 4.418
C9 #7 N8 #13 3 9 0 1.302 1.290 0.012 0.105 10.077
C9 #7 C10 #18 3 1 0 1.505 1.492 0.013 0.048 4.190
C20 #8 O21 #9 3 7 0 1.224 1.222 0.002 0.004 12.950
C20 #8 C22 #19 3 1 0 1.500 1.492 0.008 0.019 4.190
N2 #10 O3 #14 45 32 0 1.238 1.233 0.005 0.018 9.420
N2 #10 O4 #15 45 32 0 1.238 1.233 0.005 0.019 9.420
N1 #11 O2 #16 45 32 0 1.238 1.233 0.005 0.018 9.420
N1 #11 O1 #17 45 32 0 1.241 1.233 0.008 0.044 9.420
N7 #12 N8 #13 40 9 0 1.360 1.352 0.008 0.020 4.382
N7 #12 H7 #23 40 28 0 1.031 1.018 0.013 0.072 6.576
C10 #18 H101 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #18 H102 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #18 H103 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #19 H221 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #19 H222 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #19 H223 #29 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 3.8405
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.440 119.977 0.463 0.003 0.669
C2 C1 #1 N2 37 37 45 0 119.841 112.337 7.504 1.303 1.114
C6 C1 #1 N2 37 37 45 0 119.718 112.337 7.381 1.262 1.114
C1 C2 #2 C3 37 37 37 0 119.088 119.977 -0.889 0.012 0.669
C1 C2 #2 H2 37 37 5 0 120.491 120.571 -0.080 0.000 0.563
C3 C2 #2 H2 37 37 5 0 120.421 120.571 -0.150 0.000 0.563
C2 C3 #3 C4 37 37 37 0 121.892 119.977 1.915 0.053 0.669
C2 C3 #3 N1 37 37 45 0 117.566 112.337 5.229 0.643 1.114
C4 C3 #3 N1 37 37 45 0 120.541 112.337 8.204 1.549 1.114
C3 C4 #4 C5 37 37 37 0 117.037 119.977 -2.940 0.129 0.669
C3 C4 #4 N7 37 37 40 0 122.434 121.633 0.801 0.015 1.045
C5 C4 #4 N7 37 37 40 0 120.230 121.633 -1.403 0.046 1.045
C4 C5 #5 C6 37 37 37 0 121.833 119.977 1.856 0.050 0.669
C4 C5 #5 H5 37 37 5 0 119.834 120.571 -0.737 0.007 0.563
C6 C5 #5 H5 37 37 5 0 118.333 120.571 -2.238 0.063 0.563
C1 C6 #6 C5 37 37 37 0 119.661 119.977 -0.316 0.001 0.669
C1 C6 #6 H6 37 37 5 0 121.459 120.571 0.888 0.010 0.563
C5 C6 #6 H6 37 37 5 0 118.879 120.571 -1.692 0.036 0.563
C20 C9 #7 N8 3 3 9 1 117.401 115.704 1.697 0.065 1.050
C20 C9 #7 C10 3 3 1 1 116.322 114.612 1.710 0.077 1.214
N8 C9 #7 C10 9 3 1 0 126.254 119.788 6.466 0.856 0.978
C9 C20 #8 O21 3 3 7 1 119.177 117.024 2.153 0.092 0.919
C9 C20 #8 C22 3 3 1 1 116.809 114.612 2.197 0.127 1.214
O21 C20 #8 C22 7 3 1 0 124.013 124.410 -0.397 0.003 0.938
C1 N2 #10 O3 37 45 32 0 117.509 117.857 -0.348 0.003 1.298
C1 N2 #10 O4 37 45 32 0 117.702 117.857 -0.155 0.001 1.298
O3 N2 #10 O4 32 45 32 0 124.790 128.036 -3.246 0.347 1.467
C3 N1 #11 O2 37 45 32 0 117.553 117.857 -0.304 0.003 1.298
C3 N1 #11 O1 37 45 32 0 117.770 117.857 -0.087 0.000 1.298
O2 N1 #11 O1 32 45 32 0 124.676 128.036 -3.360 0.371 1.467
C4 N7 #12 N8 37 40 9 0 118.013 112.751 5.262 0.723 1.236
C4 N7 #12 H7 37 40 28 0 112.362 110.288 2.074 0.061 0.662
N8 N7 #12 H7 9 40 28 0 118.151 112.549 5.602 0.512 0.774
C9 N8 #13 N7 3 9 40 0 117.302 109.440 7.862 1.748 1.365
C9 C10 #18 H101 3 1 5 0 110.652 108.385 2.267 0.072 0.650
C9 C10 #18 H102 3 1 5 0 110.724 108.385 2.339 0.077 0.650
C9 C10 #18 H103 3 1 5 0 109.140 108.385 0.755 0.008 0.650
H101 C10 #18 H102 5 1 5 0 107.716 108.836 -1.120 0.014 0.516
H101 C10 #18 H103 5 1 5 0 109.108 108.836 0.272 0.001 0.516
H102 C10 #18 H103 5 1 5 0 109.471 108.836 0.635 0.005 0.516
C20 C22 #19 H221 3 1 5 0 109.981 108.385 1.596 0.036 0.650
C20 C22 #19 H222 3 1 5 0 109.887 108.385 1.502 0.032 0.650
C20 C22 #19 H223 3 1 5 0 109.325 108.385 0.940 0.013 0.650
H221 C22 #19 H222 5 1 5 0 110.451 108.836 1.615 0.029 0.516
H221 C22 #19 H223 5 1 5 0 108.834 108.836 -0.002 0.000 0.516
H222 C22 #19 H223 5 1 5 0 108.327 108.836 -0.509 0.003 0.516
TOTAL ANGLE STRAIN ENERGY = 10.4601
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.440 0.463 0.024 -0.012 -0.411
C6 C1 #1 C2 37 37 37 0 120.440 0.463 0.024 -0.011 -0.411
C2 C1 #1 N2 37 37 45 0 119.841 7.504 0.024 0.138 0.300
N2 C1 #1 C2 45 37 37 0 119.841 7.504 0.038 0.215 0.300
C6 C1 #1 N2 37 37 45 0 119.718 7.381 0.024 0.132 0.300
N2 C1 #1 C6 45 37 37 0 119.718 7.381 0.038 0.211 0.300
C1 C2 #2 C3 37 37 37 0 119.088 -0.889 0.024 0.022 -0.411
C3 C2 #2 C1 37 37 37 0 119.088 -0.889 0.034 0.031 -0.411
C1 C2 #2 H2 37 37 5 0 120.491 -0.080 0.024 -0.001 0.250
H2 C2 #2 C1 5 37 37 0 120.491 -0.080 0.005 0.000 0.279
C3 C2 #2 H2 37 37 5 0 120.421 -0.150 0.034 -0.003 0.250
H2 C2 #2 C3 5 37 37 0 120.421 -0.150 0.005 -0.001 0.279
C2 C3 #3 C4 37 37 37 0 121.892 1.915 0.034 -0.067 -0.411
C4 C3 #3 C2 37 37 37 0 121.892 1.915 0.040 -0.079 -0.411
C2 C3 #3 N1 37 37 45 0 117.566 5.229 0.034 0.134 0.300
N1 C3 #3 C2 45 37 37 0 117.566 5.229 0.035 0.137 0.300
C4 C3 #3 N1 37 37 45 0 120.541 8.204 0.040 0.246 0.300
N1 C3 #3 C4 45 37 37 0 120.541 8.204 0.035 0.215 0.300
C3 C4 #4 C5 37 37 37 0 117.037 -2.940 0.040 0.121 -0.411
C5 C4 #4 C3 37 37 37 0 117.037 -2.940 0.035 0.105 -0.411
C3 C4 #4 N7 37 37 40 0 122.434 0.801 0.040 0.034 0.429
N7 C4 #4 C3 40 37 37 0 122.434 0.801 0.022 0.039 0.901
C5 C4 #4 N7 37 37 40 0 120.230 -1.403 0.035 -0.052 0.429
N7 C4 #4 C5 40 37 37 0 120.230 -1.403 0.022 -0.068 0.901
C4 C5 #5 C6 37 37 37 0 121.833 1.856 0.035 -0.066 -0.411
C6 C5 #5 C4 37 37 37 0 121.833 1.856 0.026 -0.050 -0.411
C4 C5 #5 H5 37 37 5 0 119.834 -0.737 0.035 -0.016 0.250
H5 C5 #5 C4 5 37 37 0 119.834 -0.737 0.005 -0.003 0.279
C6 C5 #5 H5 37 37 5 0 118.333 -2.238 0.026 -0.037 0.250
H5 C5 #5 C6 5 37 37 0 118.333 -2.238 0.005 -0.009 0.279
C1 C6 #6 C5 37 37 37 0 119.661 -0.316 0.024 0.008 -0.411
C5 C6 #6 C1 37 37 37 0 119.661 -0.316 0.026 0.009 -0.411
C1 C6 #6 H6 37 37 5 0 121.459 0.888 0.024 0.013 0.250
H6 C6 #6 C1 5 37 37 0 121.459 0.888 0.005 0.003 0.279
C5 C6 #6 H6 37 37 5 0 118.879 -1.692 0.026 -0.028 0.250
H6 C6 #6 C5 5 37 37 0 118.879 -1.692 0.005 -0.006 0.279
C20 C9 #7 N8 3 3 9 1 117.401 1.697 0.028 0.036 0.300
N8 C9 #7 C20 9 3 3 1 117.401 1.697 0.012 0.016 0.300
C20 C9 #7 C10 3 3 1 2 116.322 1.710 0.028 0.018 0.145
C10 C9 #7 C20 1 3 3 2 116.322 1.710 0.013 0.017 0.303
N8 C9 #7 C10 9 3 1 0 126.254 6.466 0.012 0.059 0.300
C10 C9 #7 N8 1 3 9 0 126.254 6.466 0.013 0.062 0.300
C9 C20 #8 O21 3 3 7 1 119.177 2.153 0.028 -0.014 -0.093
O21 C20 #8 C9 7 3 3 1 119.177 2.153 0.002 0.010 0.866
C9 C20 #8 C22 3 3 1 2 116.809 2.197 0.028 0.023 0.145
C22 C20 #8 C9 1 3 3 2 116.809 2.197 0.008 0.014 0.303
O21 C20 #8 C22 7 3 1 0 124.013 -0.397 0.002 -0.002 0.856
C22 C20 #8 O21 1 3 7 0 124.013 -0.397 0.008 -0.001 0.154
C1 N2 #10 O3 37 45 32 0 117.509 -0.348 0.038 -0.010 0.300
O3 N2 #10 C1 32 45 37 0 117.509 -0.348 0.005 -0.001 0.300
C1 N2 #10 O4 37 45 32 0 117.702 -0.155 0.038 -0.004 0.300
O4 N2 #10 C1 32 45 37 0 117.702 -0.155 0.005 -0.001 0.300
O3 N2 #10 O4 32 45 32 0 124.790 -3.246 0.005 -0.013 0.300
O4 N2 #10 O3 32 45 32 0 124.790 -3.246 0.005 -0.013 0.300
C3 N1 #11 O2 37 45 32 0 117.553 -0.304 0.035 -0.008 0.300
O2 N1 #11 C3 32 45 37 0 117.553 -0.304 0.005 -0.001 0.300
C3 N1 #11 O1 37 45 32 0 117.770 -0.087 0.035 -0.002 0.300
O1 N1 #11 C3 32 45 37 0 117.770 -0.087 0.008 -0.001 0.300
O2 N1 #11 O1 32 45 32 0 124.676 -3.360 0.005 -0.013 0.300
O1 N1 #11 O2 32 45 32 0 124.676 -3.360 0.008 -0.021 0.300
C4 N7 #12 N8 37 40 9 0 118.013 5.262 0.022 0.085 0.300
N8 N7 #12 C4 9 40 37 0 118.013 5.262 0.008 0.032 0.300
C4 N7 #12 H7 37 40 28 0 112.362 2.074 0.022 0.047 0.423
H7 N7 #12 C4 28 40 37 0 112.362 2.074 0.013 0.012 0.186
N8 N7 #12 H7 9 40 28 0 118.151 5.602 0.008 0.034 0.300
H7 N7 #12 N8 28 40 9 0 118.151 5.602 0.013 0.018 0.100
C9 N8 #13 N7 3 9 40 0 117.302 7.862 0.012 0.072 0.300
N7 N8 #13 C9 40 9 3 0 117.302 7.862 0.008 0.047 0.300
C9 C10 #18 H101 3 1 5 0 110.652 2.267 0.013 0.011 0.157
H101 C10 #18 C9 5 1 3 0 110.652 2.267 0.000 0.000 0.115
C9 C10 #18 H102 3 1 5 0 110.724 2.339 0.013 0.012 0.157
H102 C10 #18 C9 5 1 3 0 110.724 2.339 0.000 0.000 0.115
C9 C10 #18 H103 3 1 5 0 109.140 0.755 0.013 0.004 0.157
H103 C10 #18 C9 5 1 3 0 109.140 0.755 0.000 0.000 0.115
H101 C10 #18 H102 5 1 5 0 107.716 -1.120 0.000 0.000 0.115
H102 C10 #18 H101 5 1 5 0 107.716 -1.120 0.000 0.000 0.115
H101 C10 #18 H103 5 1 5 0 109.108 0.272 0.000 0.000 0.115
H103 C10 #18 H101 5 1 5 0 109.108 0.272 0.000 0.000 0.115
H102 C10 #18 H103 5 1 5 0 109.471 0.635 0.000 0.000 0.115
H103 C10 #18 H102 5 1 5 0 109.471 0.635 0.000 0.000 0.115
C20 C22 #19 H221 3 1 5 0 109.981 1.596 0.008 0.005 0.157
H221 C22 #19 C20 5 1 3 0 109.981 1.596 0.000 0.000 0.115
C20 C22 #19 H222 3 1 5 0 109.887 1.502 0.008 0.005 0.157
H222 C22 #19 C20 5 1 3 0 109.887 1.502 0.000 0.000 0.115
C20 C22 #19 H223 3 1 5 0 109.325 0.940 0.008 0.003 0.157
H223 C22 #19 C20 5 1 3 0 109.325 0.940 0.001 0.000 0.115
H221 C22 #19 H222 5 1 5 0 110.451 1.615 0.000 0.000 0.115
H222 C22 #19 H221 5 1 5 0 110.451 1.615 0.000 0.000 0.115
H221 C22 #19 H223 5 1 5 0 108.834 -0.002 0.000 0.000 0.115
H223 C22 #19 H221 5 1 5 0 108.834 -0.002 0.001 0.000 0.115
H222 C22 #19 H223 5 1 5 0 108.327 -0.509 0.000 0.000 0.115
H223 C22 #19 H222 5 1 5 0 108.327 -0.509 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.8388
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N2 #10 37 37 37 45 -0.297 0.000 0.035
C2 C1 N2 C6 #6 37 37 45 37 0.295 0.000 0.035
C6 C1 N2 C2 #2 37 37 45 37 -0.295 0.000 0.035
C1 C2 C3 H2 #20 37 37 37 5 0.198 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 -0.200 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 0.200 0.000 0.015
C2 C3 C4 N1 #11 37 37 37 45 -0.235 0.000 0.035
C2 C3 N1 C4 #4 37 37 45 37 0.225 0.000 0.035
C4 C3 N1 C2 #2 37 37 45 37 -0.232 0.000 0.035
C3 C4 C5 N7 #12 37 37 37 40 5.289 0.028 0.046
C3 C4 N7 C5 #5 37 37 40 37 -5.583 0.031 0.046
C5 C4 N7 C3 #3 37 37 40 37 5.453 0.030 0.046
C4 C5 C6 H5 #21 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 H6 #22 37 37 37 5 -0.306 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 0.312 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 -0.304 0.000 0.015
C20 C9 N8 C10 #18 3 3 9 1 1.446 0.006 0.130
C20 C9 C10 N8 #13 3 3 1 9 -1.433 0.006 0.130
N8 C9 C10 C20 #8 9 3 1 3 1.592 0.007 0.130
C9 C20 O21 C22 #19 3 3 7 1 0.179 0.000 0.134
C9 C20 C22 O21 #9 3 3 1 7 -0.175 0.000 0.134
O21 C20 C22 C9 #7 7 3 1 3 0.188 0.000 0.134
C1 N2 O3 O4 #15 37 45 32 32 -0.125 0.000 0.150
C1 N2 O4 O3 #14 37 45 32 32 0.126 0.000 0.150
O3 N2 O4 C1 #1 32 45 32 37 -0.135 0.000 0.150
C3 N1 O2 O1 #17 37 45 32 32 0.268 0.000 0.150
C3 N1 O1 O2 #16 37 45 32 32 -0.268 0.000 0.150
O2 N1 O1 C3 #3 32 45 32 37 0.289 0.000 0.150
C4 N7 N8 H7 #23 37 40 9 28 -33.980 -0.127 -0.005
C4 N7 H7 N8 #13 37 40 28 9 32.245 -0.114 -0.005
N8 N7 H7 C4 #4 9 40 28 37 -34.029 -0.127 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2571
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.060 0.002 0.000 7.000 0.000
C1 C2 #2 C3 #3 N1 37 37 37 45 0 -179.205 0.001 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -1.099 0.003 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 178.901 0.003 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.430 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 179.211 0.001 0.000 7.000 0.000
C2 C1 #1 N2 #10 O3 37 37 45 32 0 4.457 0.011 0.000 1.800 0.000
C2 C1 #1 N2 #10 O4 37 37 45 32 0 -175.684 0.010 0.000 1.800 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -2.476 0.013 0.000 7.000 0.000
C2 C3 #3 C4 #4 N7 37 37 37 40 0 -176.205 0.031 0.000 7.000 0.000
C2 C3 #3 N1 #11 O2 37 37 45 32 0 25.595 0.336 0.000 1.800 0.000
C2 C3 #3 N1 #11 O1 37 37 45 32 0 -154.102 0.343 0.000 1.800 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.445 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 N2 37 37 37 45 0 -179.897 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 2.492 0.013 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -177.507 0.013 0.000 7.000 0.000
C3 C4 #4 N7 #12 N8 37 37 40 9 0 -169.031 0.145 0.000 4.000 0.000
C3 C4 #4 N7 #12 H7 37 37 40 28 0 -26.213 3.199 0.715 2.628 3.355
C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.169 0.001 0.000 7.000 0.000
C4 C3 #3 N1 #11 O2 37 37 45 32 0 -154.667 0.330 0.000 1.800 0.000
C4 C3 #3 N1 #11 O1 37 37 45 32 0 25.636 0.337 0.000 1.800 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.251 0.001 0.000 7.000 0.000
C4 N7 #12 N8 #13 C9 37 40 9 3 0 176.513 0.013 0.000 3.600 0.000
C5 C4 #4 C3 #3 N1 37 37 37 45 0 177.797 0.010 0.000 7.000 0.000
C5 C4 #4 N7 #12 N8 37 37 40 9 0 17.435 0.359 0.000 4.000 0.000
C5 C4 #4 N7 #12 H7 37 37 40 28 0 160.253 1.141 0.715 2.628 3.355
C5 C6 #6 C1 #1 N2 37 37 37 45 0 179.912 0.000 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 -179.325 0.001 0.000 7.000 0.000
C6 C1 #1 N2 #10 O3 37 37 45 32 0 -175.882 0.009 0.000 1.800 0.000
C6 C1 #1 N2 #10 O4 37 37 45 32 0 3.976 0.009 0.000 1.800 0.000
C6 C5 #5 C4 #4 N7 37 37 37 40 0 176.367 0.028 0.000 7.000 0.000
C9 C20 #8 C22 #19 H221 3 3 1 5 2 69.471 0.027 0.000 0.000 0.446
C9 C20 #8 C22 #19 H222 3 3 1 5 2 -52.323 0.018 0.000 0.000 0.446
C9 C20 #8 C22 #19 H223 3 3 1 5 2 -171.088 0.024 0.000 0.000 0.446
C9 N8 #13 N7 #12 H7 3 9 40 28 0 35.850 1.235 0.000 3.600 0.000
C20 C9 #7 N8 #13 N7 3 3 9 40 0 -177.494 0.031 0.000 16.000 0.000
C20 C9 #7 C10 #18 H101 3 3 1 5 2 -23.759 0.295 0.000 0.000 0.446
C20 C9 #7 C10 #18 H102 3 3 1 5 2 -143.119 0.302 0.000 0.000 0.446
C20 C9 #7 C10 #18 H103 3 3 1 5 2 96.314 0.295 0.000 0.000 0.446
O21 C20 #8 C9 #7 N8 7 3 3 9 1 148.234 0.166 0.000 0.600 0.000
O21 C20 #8 C9 #7 C10 7 3 3 1 1 -30.152 1.317 1.053 1.327 0.000
O21 C20 #8 C22 #19 H221 7 3 1 5 0 -110.317 -0.734 0.659 -1.407 0.308
O21 C20 #8 C22 #19 H222 7 3 1 5 0 127.888 -0.454 0.659 -1.407 0.308
O21 C20 #8 C22 #19 H223 7 3 1 5 0 9.123 0.910 0.659 -1.407 0.308
N2 C1 #1 C2 #2 H2 45 37 37 5 0 0.332 0.000 0.000 7.000 0.000
N2 C1 #1 C6 #6 H6 45 37 37 5 0 -0.447 0.000 0.000 7.000 0.000
N1 C3 #3 C2 #2 H2 45 37 37 5 0 0.566 0.001 0.000 7.000 0.000
N1 C3 #3 C4 #4 N7 45 37 37 40 0 4.068 0.035 0.000 7.000 0.000
N7 C4 #4 C5 #5 H5 40 37 37 5 0 -3.632 0.028 0.000 7.000 0.000
N7 N8 #13 C9 #7 C10 40 9 3 1 0 0.713 0.002 0.000 16.000 0.000
N8 C9 #7 C20 #8 C22 9 3 3 1 1 -31.565 0.164 0.000 0.600 0.000
N8 C9 #7 C10 #18 H101 9 3 1 5 0 158.017 0.145 0.000 0.400 0.300
N8 C9 #7 C10 #18 H102 9 3 1 5 0 38.658 0.240 0.000 0.400 0.300
N8 C9 #7 C10 #18 H103 9 3 1 5 0 -81.909 0.480 0.000 0.400 0.300
C10 C9 #7 C20 #8 C22 1 3 3 1 1 150.049 0.146 -0.486 0.714 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.750 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 11.0397
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
108.008 37.611 72.559 -34.948 59.547 10.851
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.835 3.442 5.134 -1.692 1.148 4.193 0.068
C5 #5 C2 #2 2.799 3.902 5.736 -1.834 1.967 4.193 0.068
C6 #6 C3 #3 2.791 4.011 5.879 -1.868 -1.749 4.193 0.068
C9 #7 C4 #4 3.562 0.042 0.374 -0.332 2.682 4.095 0.067
C9 #7 C5 #5 4.091 -0.067 0.068 -0.135 -4.679 4.095 0.067
N2 #10 C3 #3 3.767 -0.037 0.209 -0.246 7.871 4.115 0.069
N2 #10 C4 #4 4.304 -0.064 0.039 -0.103 6.918 4.115 0.069
N2 #10 C5 #5 3.763 -0.036 0.212 -0.248 -8.887 4.115 0.069
N1 #11 C1 #1 3.743 -0.030 0.227 -0.257 7.921 4.115 0.069
N1 #11 C5 #5 3.764 -0.036 0.211 -0.248 -8.884 4.115 0.069
N1 #11 C6 #6 4.256 -0.066 0.045 -0.111 -10.491 4.115 0.069
N7 #12 C1 #1 4.252 -0.063 0.037 -0.099 -4.702 4.055 0.068
N7 #12 C2 #2 3.774 -0.049 0.168 -0.217 4.474 4.055 0.068
N7 #12 C6 #6 3.744 -0.044 0.185 -0.228 4.509 4.055 0.068
N7 #12 C20 #8 3.663 -0.050 0.174 -0.224 -15.639 3.938 0.070
N7 #12 N1 #11 2.922 1.386 2.415 -1.029 -34.812 3.962 0.072
N8 #13 C3 #3 3.689 -0.039 0.192 -0.231 -4.358 4.015 0.066
N8 #13 C5 #5 2.792 2.524 3.910 -1.386 6.468 4.015 0.066
N8 #13 C6 #6 4.189 -0.062 0.038 -0.101 5.781 4.015 0.066
N8 #13 O21 #9 3.456 -0.061 0.146 -0.207 19.923 3.655 0.072
N8 #13 N1 #11 4.262 -0.058 0.024 -0.081 -34.363 3.917 0.071
O3 #14 C2 #2 2.741 2.538 3.911 -1.373 6.961 3.955 0.064
O3 #14 C3 #3 4.147 -0.059 0.035 -0.094 -5.473 3.955 0.064
O3 #14 C6 #6 3.579 -0.023 0.224 -0.247 5.352 3.955 0.064
O4 #15 C2 #2 3.583 -0.024 0.221 -0.245 5.348 3.955 0.064
O4 #15 C5 #5 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064
O4 #15 C6 #6 2.741 2.531 3.903 -1.371 6.960 3.955 0.064
O2 #16 C1 #1 4.124 -0.060 0.038 -0.098 -5.502 3.955 0.064
O2 #16 C2 #2 2.744 2.506 3.869 -1.363 6.953 3.955 0.064
O2 #16 C4 #4 3.564 -0.018 0.236 -0.253 -3.583 3.955 0.064
O2 #16 N7 #12 4.084 -0.060 0.025 -0.085 19.130 3.767 0.072
O1 #17 C2 #2 3.535 -0.007 0.260 -0.267 5.419 3.955 0.064
O1 #17 C4 #4 2.812 1.915 3.080 -1.165 -4.525 3.955 0.064
O1 #17 C5 #5 4.203 -0.057 0.029 -0.086 6.090 3.955 0.064
O1 #17 C9 #7 4.385 -0.044 0.011 -0.055 -15.145 3.823 0.068
O1 #17 N7 #12 2.651 2.401 3.795 -1.394 29.275 3.767 0.072
O1 #17 N8 #13 3.885 -0.068 0.040 -0.108 21.588 3.709 0.073
C10 #18 C4 #4 4.234 -0.063 0.041 -0.104 0.473 4.075 0.067
C10 #18 O21 #9 2.864 0.800 1.558 -0.759 -2.971 3.747 0.067
C10 #18 N7 #12 2.816 1.818 2.993 -1.174 -2.428 3.914 0.070
C10 #18 O1 #17 4.090 -0.058 0.026 -0.085 -2.544 3.795 0.069
C22 #19 N7 #12 4.220 -0.059 0.026 -0.085 -2.173 3.914 0.070
C22 #19 N8 #13 2.880 1.183 2.117 -0.934 -2.551 3.867 0.069
C22 #19 C10 #18 3.863 -0.067 0.086 -0.154 0.237 3.938 0.068
H2 #20 C4 #4 3.450 -0.011 0.080 -0.091 1.067 3.793 0.025
H2 #20 C5 #5 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H2 #20 C6 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H2 #20 N2 #10 2.703 0.539 0.938 -0.399 12.308 3.667 0.028
H2 #20 N1 #11 2.662 0.648 1.087 -0.439 12.492 3.667 0.028
H2 #20 O3 #14 2.443 0.812 1.361 -0.549 -10.388 3.368 0.034
H2 #20 O2 #16 2.469 0.718 1.232 -0.514 -10.284 3.368 0.034
H5 #21 C1 #1 3.396 -0.004 0.097 -0.101 1.442 3.793 0.025
H5 #21 C2 #2 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H5 #21 C3 #3 3.403 -0.005 0.095 -0.100 1.439 3.793 0.025
H5 #21 C9 #7 3.696 -0.027 0.022 -0.049 5.172 3.633 0.027
H5 #21 N7 #12 2.681 0.444 0.819 -0.375 -6.265 3.563 0.030
H5 #21 N8 #13 2.464 0.999 1.588 -0.589 -9.748 3.489 0.031
H6 #22 C2 #2 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H6 #22 C3 #3 3.880 -0.024 0.018 -0.042 1.686 3.793 0.025
H6 #22 C4 #4 3.427 -0.008 0.087 -0.095 1.074 3.793 0.025
H6 #22 N2 #10 2.717 0.506 0.893 -0.387 12.248 3.667 0.028
H6 #22 O4 #15 2.460 0.747 1.272 -0.525 -10.318 3.368 0.034
H6 #22 H5 #21 2.443 0.076 0.229 -0.153 2.248 2.970 0.022
H7 #23 C3 #3 2.626 0.330 0.666 -0.336 4.951 3.403 0.031
H7 #23 C5 #5 3.306 -0.030 0.045 -0.076 -4.453 3.403 0.031
H7 #23 C9 #7 2.536 0.364 0.724 -0.360 14.987 3.299 0.033
H7 #23 N1 #11 2.538 0.407 0.792 -0.385 46.552 3.321 0.034
H7 #23 O1 #17 1.877 0.278 0.513 -0.235 -35.845 2.494 0.019
H7 #23 C10 #18 2.563 0.282 0.607 -0.325 3.101 3.276 0.033
H101 #24 C20 #8 2.630 0.663 1.106 -0.443 0.000 3.633 0.027
H101 #24 O21 #9 2.602 0.248 0.573 -0.325 0.000 3.280 0.036
H101 #24 N7 #12 3.838 -0.025 0.011 -0.037 0.000 3.563 0.030
H101 #24 N8 #13 3.350 -0.029 0.052 -0.081 0.000 3.489 0.031
H102 #25 C4 #4 3.963 -0.023 0.014 -0.037 0.000 3.793 0.025
H102 #25 C20 #8 3.420 -0.023 0.059 -0.081 0.000 3.633 0.027
H102 #25 N7 #12 2.610 0.623 1.068 -0.445 0.000 3.563 0.030
H102 #25 N8 #13 2.749 0.239 0.531 -0.293 0.000 3.489 0.031
H102 #25 O1 #17 3.603 -0.030 0.014 -0.044 0.000 3.368 0.034
H102 #25 H7 #23 2.304 0.069 0.217 -0.147 0.000 2.792 0.021
H103 #26 C20 #8 3.108 0.035 0.187 -0.152 0.000 3.633 0.027
H103 #26 O21 #9 3.159 -0.034 0.058 -0.093 0.000 3.280 0.036
H103 #26 N7 #12 3.103 0.017 0.164 -0.146 0.000 3.563 0.030
H103 #26 N8 #13 2.966 0.048 0.227 -0.179 0.000 3.489 0.031
H103 #26 H7 #23 2.551 -0.011 0.065 -0.076 0.000 2.792 0.021
H221 #27 C9 #7 2.908 0.162 0.395 -0.233 0.000 3.633 0.027
H221 #27 O21 #9 3.058 -0.027 0.087 -0.114 0.000 3.280 0.036
H221 #27 N8 #13 2.796 0.179 0.441 -0.262 0.000 3.489 0.031
H222 #28 C9 #7 2.779 0.327 0.639 -0.312 0.000 3.633 0.027
H222 #28 O21 #9 3.147 -0.034 0.061 -0.095 0.000 3.280 0.036
H222 #28 N8 #13 2.952 0.056 0.241 -0.185 0.000 3.489 0.031
H223 #29 C9 #7 3.485 -0.025 0.047 -0.072 0.000 3.633 0.027
H223 #29 O21 #9 2.552 0.336 0.705 -0.368 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYL 2-T-BUTYLTHIO-1-CHLORO-2-CYANO-1-CYCLOPROPANECARBOXY 981051408
New Structure Name/Conformational Index: CUNVEM
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL S1 #2 S O2 #3 OC=O O1 #4 O=CO
N1 #5 NSP C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R
C4 #9 CSP C5 #10 COO C6 #11 CR C7 #12 CR
C8 #13 CR C9 #14 CR C10 #15 CR H61 #16 HC
H62 #17 HC H63 #18 HC H81 #19 HC H82 #20 HC
H83 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC
H101 #25 HC H102 #26 HC H103 #27 HC H31 #28 HC
H32 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 S1 #2 15 O2 #3 6 O1 #4 7
N1 #5 42 C1 #6 22 C2 #7 22 C3 #8 22
C4 #9 4 C5 #10 3 C6 #11 1 C7 #12 1
C8 #13 1 C9 #14 1 C10 #15 1 H61 #16 5
H62 #17 5 H63 #18 5 H81 #19 5 H82 #20 5
H83 #21 5 H91 #22 5 H92 #23 5 H93 #24 5
H101 #25 5 H102 #26 5 H103 #27 5 H31 #28 5
H32 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 S1 #2 0.000 O2 #3 0.000 O1 #4 0.000
N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.000
H32 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.227 S1 #2 -0.371 O2 #3 -0.430 O1 #4 -0.570
N1 #5 -0.557 C1 #6 0.227 C2 #7 0.246 C3 #8 -0.200
C4 #9 0.452 C5 #10 0.720 C6 #11 0.280 C7 #12 0.230
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.100
H32 #29 0.100
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.52854
Bond Stretching 3.10082
Angle Bending 5.93197
Out-of-Plane Bending 0.00147
Stretch-Bend -0.47694
Bond Torsion
Rotatable Bonds 5.33681
Ring Bonds 4.84087
Total Torsion 10.17768
Nonbonded
vdW Repulsion 48.73190
vdW Attraction -32.04821
Net vdW 16.68370
Electrostatic -0.89014
RMS gradient = 2.96E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #6 12 22 0 1.795 1.750 0.045 0.408 3.056
S1 #2 C2 #7 15 22 0 1.777 1.727 0.050 0.611 3.802
S1 #2 C7 #12 15 1 0 1.844 1.805 0.039 0.288 2.893
O2 #3 C5 #10 6 3 0 1.360 1.355 0.005 0.010 5.801
O2 #3 C6 #11 6 1 0 1.428 1.418 0.010 0.038 5.047
O1 #4 C5 #10 7 3 0 1.223 1.222 0.001 0.000 12.950
N1 #5 C4 #9 42 4 0 1.160 1.160 0.000 0.000 16.582
C1 #6 C2 #7 22 22 0 1.537 1.499 0.038 0.374 3.969
C1 #6 C3 #8 22 22 0 1.513 1.499 0.014 0.056 3.969
C1 #6 C5 #10 22 3 0 1.493 1.465 0.028 0.252 4.593
C2 #7 C3 #8 22 22 0 1.524 1.499 0.025 0.170 3.969
C2 #7 C4 #9 22 4 0 1.450 1.426 0.024 0.213 5.400
C3 #8 H31 #28 22 5 0 1.085 1.082 0.003 0.004 5.191
C3 #8 H32 #29 22 5 0 1.086 1.082 0.004 0.007 5.191
C6 #11 H61 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #11 H62 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #11 H63 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #12 C8 #13 1 1 0 1.534 1.508 0.026 0.196 4.258
C7 #12 C9 #14 1 1 0 1.532 1.508 0.024 0.162 4.258
C7 #12 C10 #15 1 1 0 1.539 1.508 0.031 0.281 4.258
C8 #13 H81 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #13 H82 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #13 H83 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #14 H91 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C9 #14 H92 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #14 H93 #24 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H101 #25 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H102 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H103 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
TOTAL BOND STRAIN ENERGY = 3.1008
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #2 C7 22 15 1 0 107.070 99.768 7.302 1.406 1.268
C5 O2 #3 C6 3 6 1 0 113.868 108.055 5.813 0.656 0.923
CL1 C1 #6 C2 12 22 22 0 120.458 117.971 2.487 0.123 0.925
CL1 C1 #6 C3 12 22 22 0 113.972 117.971 -3.999 0.333 0.925
CL1 C1 #6 C5 12 22 3 0 114.234 118.047 -3.813 0.304 0.930
C2 C1 #6 C3 22 22 22 3 59.954 60.000 -0.046 0.000 0.171
C2 C1 #6 C5 22 22 3 0 118.667 119.252 -0.585 0.006 0.861
C3 C1 #6 C5 22 22 3 0 118.693 119.252 -0.559 0.006 0.861
S1 C2 #7 C1 15 22 22 0 121.569 120.404 1.165 0.027 0.918
S1 C2 #7 C3 15 22 22 0 114.746 120.404 -5.658 0.670 0.918
S1 C2 #7 C4 15 22 4 0 116.270 120.455 -4.185 0.368 0.931
C1 C2 #7 C3 22 22 22 3 59.262 60.000 -0.738 0.002 0.171
C1 C2 #7 C4 22 22 4 0 117.432 118.890 -1.458 0.041 0.877
C3 C2 #7 C4 22 22 4 0 114.332 118.890 -4.558 0.412 0.877
C1 C3 #8 C2 22 22 22 3 60.784 60.000 0.784 0.002 0.171
C1 C3 #8 H31 22 22 5 0 118.425 117.875 0.550 0.004 0.583
C1 C3 #8 H32 22 22 5 0 117.921 117.875 0.046 0.000 0.583
C2 C3 #8 H31 22 22 5 0 119.257 117.875 1.382 0.024 0.583
C2 C3 #8 H32 22 22 5 0 119.094 117.875 1.219 0.019 0.583
H31 C3 #8 H32 5 22 5 0 112.378 114.938 -2.560 0.035 0.242
N1 C4 #9 C2 42 4 22 0 178.132 180.000 -1.868 0.036 0.472
O2 C5 #10 O1 6 3 7 0 126.110 124.425 1.685 0.071 1.155
O2 C5 #10 C1 6 3 22 0 111.589 110.826 0.763 0.016 1.276
O1 C5 #10 C1 7 3 22 0 122.299 121.851 0.448 0.005 1.093
O2 C6 #11 H61 6 1 5 0 108.033 108.577 -0.544 0.005 0.781
O2 C6 #11 H62 6 1 5 0 110.473 108.577 1.896 0.061 0.781
O2 C6 #11 H63 6 1 5 0 110.480 108.577 1.903 0.061 0.781
H61 C6 #11 H62 5 1 5 0 108.495 108.836 -0.341 0.001 0.516
H61 C6 #11 H63 5 1 5 0 108.468 108.836 -0.368 0.002 0.516
H62 C6 #11 H63 5 1 5 0 110.805 108.836 1.969 0.043 0.516
S1 C7 #12 C8 15 1 1 0 109.669 107.397 2.272 0.083 0.743
S1 C7 #12 C9 15 1 1 0 113.328 107.397 5.931 0.549 0.743
S1 C7 #12 C10 15 1 1 0 105.921 107.397 -1.476 0.036 0.743
C8 C7 #12 C9 1 1 1 0 110.428 109.608 0.820 0.012 0.851
C8 C7 #12 C10 1 1 1 0 108.645 109.608 -0.963 0.017 0.851
C9 C7 #12 C10 1 1 1 0 108.656 109.608 -0.952 0.017 0.851
C7 C8 #13 H81 1 1 5 0 111.844 110.549 1.295 0.023 0.636
C7 C8 #13 H82 1 1 5 0 110.595 110.549 0.046 0.000 0.636
C7 C8 #13 H83 1 1 5 0 112.334 110.549 1.785 0.044 0.636
H81 C8 #13 H82 5 1 5 0 107.036 108.836 -1.800 0.037 0.516
H81 C8 #13 H83 5 1 5 0 108.090 108.836 -0.746 0.006 0.516
H82 C8 #13 H83 5 1 5 0 106.660 108.836 -2.176 0.054 0.516
C7 C9 #14 H91 1 1 5 0 111.903 110.549 1.354 0.025 0.636
C7 C9 #14 H92 1 1 5 0 112.251 110.549 1.702 0.040 0.636
C7 C9 #14 H93 1 1 5 0 110.504 110.549 -0.045 0.000 0.636
H91 C9 #14 H92 5 1 5 0 108.671 108.836 -0.165 0.000 0.516
H91 C9 #14 H93 5 1 5 0 106.817 108.836 -2.019 0.047 0.516
H92 C9 #14 H93 5 1 5 0 106.402 108.836 -2.434 0.068 0.516
C7 C10 #15 H101 1 1 5 0 111.722 110.549 1.173 0.019 0.636
C7 C10 #15 H102 1 1 5 0 110.784 110.549 0.235 0.001 0.636
C7 C10 #15 H103 1 1 5 0 111.958 110.549 1.409 0.027 0.636
H101 C10 #15 H102 5 1 5 0 107.052 108.836 -1.784 0.036 0.516
H101 C10 #15 H103 5 1 5 0 108.117 108.836 -0.719 0.006 0.516
H102 C10 #15 H103 5 1 5 0 106.958 108.836 -1.878 0.040 0.516
TOTAL ANGLE STRAIN ENERGY = 5.9320
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #2 C7 22 15 1 0 107.070 7.302 0.050 0.273 0.300
C7 S1 #2 C2 1 15 22 0 107.070 7.302 0.039 0.213 0.300
C5 O2 #3 C6 3 6 1 0 113.868 5.813 0.005 0.018 0.252
C6 O2 #3 C5 1 6 3 0 113.868 5.813 0.010 -0.023 -0.153
CL1 C1 #6 C2 12 22 22 0 120.458 2.487 0.045 0.141 0.500
C2 C1 #6 CL1 22 22 12 0 120.458 2.487 0.038 0.070 0.300
CL1 C1 #6 C3 12 22 22 0 113.972 -3.999 0.045 -0.226 0.500
C3 C1 #6 CL1 22 22 12 0 113.972 -3.999 0.014 -0.043 0.300
CL1 C1 #6 C5 12 22 3 0 114.234 -3.813 0.045 -0.216 0.500
C5 C1 #6 CL1 3 22 12 0 114.234 -3.813 0.028 -0.082 0.300
C2 C1 #6 C5 22 22 3 0 118.667 -0.585 0.038 -0.017 0.300
C5 C1 #6 C2 3 22 22 0 118.667 -0.585 0.028 -0.013 0.300
C3 C1 #6 C5 22 22 3 0 118.693 -0.559 0.014 -0.006 0.300
C5 C1 #6 C3 3 22 22 0 118.693 -0.559 0.028 -0.012 0.300
S1 C2 #7 C1 15 22 22 0 121.569 1.165 0.050 0.073 0.500
C1 C2 #7 S1 22 22 15 0 121.569 1.165 0.038 0.033 0.300
S1 C2 #7 C3 15 22 22 0 114.746 -5.658 0.050 -0.353 0.500
C3 C2 #7 S1 22 22 15 0 114.746 -5.658 0.025 -0.107 0.300
S1 C2 #7 C4 15 22 4 0 116.270 -4.185 0.050 -0.261 0.500
C4 C2 #7 S1 4 22 15 0 116.270 -4.185 0.024 -0.076 0.300
C1 C2 #7 C4 22 22 4 0 117.432 -1.458 0.038 -0.041 0.300
C4 C2 #7 C1 4 22 22 0 117.432 -1.458 0.024 -0.026 0.300
C3 C2 #7 C4 22 22 4 0 114.332 -4.558 0.025 -0.086 0.300
C4 C2 #7 C3 4 22 22 0 114.332 -4.558 0.024 -0.082 0.300
C1 C3 #8 H31 22 22 5 0 118.425 0.550 0.014 0.002 0.108
H31 C3 #8 C1 5 22 22 0 118.425 0.550 0.003 0.001 0.181
C1 C3 #8 H32 22 22 5 0 117.921 0.046 0.014 0.000 0.108
H32 C3 #8 C1 5 22 22 0 117.921 0.046 0.004 0.000 0.181
C2 C3 #8 H31 22 22 5 0 119.257 1.382 0.025 0.009 0.108
H31 C3 #8 C2 5 22 22 0 119.257 1.382 0.003 0.002 0.181
C2 C3 #8 H32 22 22 5 0 119.094 1.219 0.025 0.008 0.108
H32 C3 #8 C2 5 22 22 0 119.094 1.219 0.004 0.002 0.181
H31 C3 #8 H32 5 22 5 0 112.378 -2.560 0.003 -0.005 0.254
H32 C3 #8 H31 5 22 5 0 112.378 -2.560 0.004 -0.007 0.254
O2 C5 #10 O1 6 3 7 0 126.110 1.685 0.005 0.010 0.494
O1 C5 #10 O2 7 3 6 0 126.110 1.685 0.001 0.002 0.578
O2 C5 #10 C1 6 3 22 0 111.589 0.763 0.005 0.003 0.300
C1 C5 #10 O2 22 3 6 0 111.589 0.763 0.028 0.016 0.300
O1 C5 #10 C1 7 3 22 0 122.299 0.448 0.001 0.000 0.300
C1 C5 #10 O1 22 3 7 0 122.299 0.448 0.028 0.010 0.300
O2 C6 #11 H61 6 1 5 0 108.033 -0.544 0.010 -0.006 0.436
H61 C6 #11 O2 5 1 6 0 108.033 -0.544 0.000 0.000 0.013
O2 C6 #11 H62 6 1 5 0 110.473 1.896 0.010 0.021 0.436
H62 C6 #11 O2 5 1 6 0 110.473 1.896 0.001 0.000 0.013
O2 C6 #11 H63 6 1 5 0 110.480 1.903 0.010 0.021 0.436
H63 C6 #11 O2 5 1 6 0 110.480 1.903 0.002 0.000 0.013
H61 C6 #11 H62 5 1 5 0 108.495 -0.341 0.000 0.000 0.115
H62 C6 #11 H61 5 1 5 0 108.495 -0.341 0.001 0.000 0.115
H61 C6 #11 H63 5 1 5 0 108.468 -0.368 0.000 0.000 0.115
H63 C6 #11 H61 5 1 5 0 108.468 -0.368 0.002 0.000 0.115
H62 C6 #11 H63 5 1 5 0 110.805 1.969 0.001 0.001 0.115
H63 C6 #11 H62 5 1 5 0 110.805 1.969 0.002 0.001 0.115
S1 C7 #12 C8 15 1 1 0 109.669 2.272 0.039 0.048 0.217
C8 C7 #12 S1 1 1 15 0 109.669 2.272 0.026 0.021 0.139
S1 C7 #12 C9 15 1 1 0 113.328 5.931 0.039 0.125 0.217
C9 C7 #12 S1 1 1 15 0 113.328 5.931 0.024 0.049 0.139
S1 C7 #12 C10 15 1 1 0 105.921 -1.476 0.039 -0.031 0.217
C10 C7 #12 S1 1 1 15 0 105.921 -1.476 0.031 -0.016 0.139
C8 C7 #12 C9 1 1 1 0 110.428 0.820 0.026 0.011 0.206
C9 C7 #12 C8 1 1 1 0 110.428 0.820 0.024 0.010 0.206
C8 C7 #12 C10 1 1 1 0 108.645 -0.963 0.026 -0.013 0.206
C10 C7 #12 C8 1 1 1 0 108.645 -0.963 0.031 -0.016 0.206
C9 C7 #12 C10 1 1 1 0 108.656 -0.952 0.024 -0.012 0.206
C10 C7 #12 C9 1 1 1 0 108.656 -0.952 0.031 -0.015 0.206
C7 C8 #13 H81 1 1 5 0 111.844 1.295 0.026 0.019 0.227
H81 C8 #13 C7 5 1 1 0 111.844 1.295 0.003 0.001 0.070
C7 C8 #13 H82 1 1 5 0 110.595 0.046 0.026 0.001 0.227
H82 C8 #13 C7 5 1 1 0 110.595 0.046 0.004 0.000 0.070
C7 C8 #13 H83 1 1 5 0 112.334 1.785 0.026 0.026 0.227
H83 C8 #13 C7 5 1 1 0 112.334 1.785 0.000 0.000 0.070
H81 C8 #13 H82 5 1 5 0 107.036 -1.800 0.003 -0.002 0.115
H82 C8 #13 H81 5 1 5 0 107.036 -1.800 0.004 -0.002 0.115
H81 C8 #13 H83 5 1 5 0 108.090 -0.746 0.003 -0.001 0.115
H83 C8 #13 H81 5 1 5 0 108.090 -0.746 0.000 0.000 0.115
H82 C8 #13 H83 5 1 5 0 106.660 -2.176 0.004 -0.002 0.115
H83 C8 #13 H82 5 1 5 0 106.660 -2.176 0.000 0.000 0.115
C7 C9 #14 H91 1 1 5 0 111.903 1.354 0.024 0.018 0.227
H91 C9 #14 C7 5 1 1 0 111.903 1.354 0.001 0.000 0.070
C7 C9 #14 H92 1 1 5 0 112.251 1.702 0.024 0.023 0.227
H92 C9 #14 C7 5 1 1 0 112.251 1.702 0.000 0.000 0.070
C7 C9 #14 H93 1 1 5 0 110.504 -0.045 0.024 -0.001 0.227
H93 C9 #14 C7 5 1 1 0 110.504 -0.045 0.004 0.000 0.070
H91 C9 #14 H92 5 1 5 0 108.671 -0.165 0.001 0.000 0.115
H92 C9 #14 H91 5 1 5 0 108.671 -0.165 0.000 0.000 0.115
H91 C9 #14 H93 5 1 5 0 106.817 -2.019 0.001 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 106.817 -2.019 0.004 -0.002 0.115
H92 C9 #14 H93 5 1 5 0 106.402 -2.434 0.000 0.000 0.115
H93 C9 #14 H92 5 1 5 0 106.402 -2.434 0.004 -0.003 0.115
C7 C10 #15 H101 1 1 5 0 111.722 1.173 0.031 0.021 0.227
H101 C10 #15 C7 5 1 1 0 111.722 1.173 0.004 0.001 0.070
C7 C10 #15 H102 1 1 5 0 110.784 0.235 0.031 0.004 0.227
H102 C10 #15 C7 5 1 1 0 110.784 0.235 0.004 0.000 0.070
C7 C10 #15 H103 1 1 5 0 111.958 1.409 0.031 0.025 0.227
H103 C10 #15 C7 5 1 1 0 111.958 1.409 0.004 0.001 0.070
H101 C10 #15 H102 5 1 5 0 107.052 -1.784 0.004 -0.002 0.115
H102 C10 #15 H101 5 1 5 0 107.052 -1.784 0.004 -0.002 0.115
H101 C10 #15 H103 5 1 5 0 108.117 -0.719 0.004 -0.001 0.115
H103 C10 #15 H101 5 1 5 0 108.117 -0.719 0.004 -0.001 0.115
H102 C10 #15 H103 5 1 5 0 106.958 -1.878 0.004 -0.002 0.115
H103 C10 #15 H102 5 1 5 0 106.958 -1.878 0.004 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4769
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 C5 O1 C1 #6 6 3 7 22 -0.439 0.001 0.130
O2 C5 C1 O1 #4 6 3 22 7 0.382 0.000 0.130
O1 C5 C1 O2 #3 7 3 22 6 -0.420 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0015
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #6 C2 #7 S1 12 22 22 15 0 -0.108 0.236 0.000 0.000 0.236
CL1 C1 #6 C2 #7 C3 12 22 22 22 0 101.792 0.186 0.000 0.000 0.236
CL1 C1 #6 C2 #7 C4 12 22 22 4 0 -154.826 0.088 0.000 0.000 0.236
CL1 C1 #6 C3 #8 C2 12 22 22 22 0 -112.562 0.227 0.000 0.000 0.236
CL1 C1 #6 C3 #8 H31 12 22 22 5 0 -3.050 0.234 0.000 0.000 0.236
CL1 C1 #6 C3 #8 H32 12 22 22 5 0 137.918 0.188 0.000 0.000 0.236
CL1 C1 #6 C5 #10 O2 12 22 3 6 0 78.965 0.000 0.000 0.000 0.000
CL1 C1 #6 C5 #10 O1 12 22 3 7 0 -101.486 0.697 0.000 0.400 0.400
S1 C2 #7 C1 #6 C3 15 22 22 22 0 -101.900 0.187 0.000 0.000 0.236
S1 C2 #7 C1 #6 C5 15 22 22 3 0 149.685 0.120 0.000 0.000 0.236
S1 C2 #7 C3 #8 C1 15 22 22 22 0 113.365 0.229 0.000 0.000 0.236
S1 C2 #7 C3 #8 H31 15 22 22 5 0 5.194 0.232 0.000 0.000 0.236
S1 C2 #7 C3 #8 H32 15 22 22 5 0 -139.010 0.182 0.000 0.000 0.236
S1 C7 #12 C8 #13 H81 15 1 1 5 0 -54.531 0.483 1.142 -0.644 0.367
S1 C7 #12 C8 #13 H82 15 1 1 5 0 -173.728 0.006 1.142 -0.644 0.367
S1 C7 #12 C8 #13 H83 15 1 1 5 0 67.228 0.257 1.142 -0.644 0.367
S1 C7 #12 C9 #14 H91 15 1 1 5 0 56.634 0.439 1.142 -0.644 0.367
S1 C7 #12 C9 #14 H92 15 1 1 5 0 -65.865 0.277 1.142 -0.644 0.367
S1 C7 #12 C9 #14 H93 15 1 1 5 0 175.533 0.003 1.142 -0.644 0.367
S1 C7 #12 C10 #15 H101 15 1 1 5 0 -61.933 0.339 1.142 -0.644 0.367
S1 C7 #12 C10 #15 H102 15 1 1 5 0 178.803 0.000 1.142 -0.644 0.367
S1 C7 #12 C10 #15 H103 15 1 1 5 0 59.502 0.383 1.142 -0.644 0.367
O2 C5 #10 C1 #6 C2 6 3 22 22 0 -72.636 0.000 0.000 0.000 0.000
O2 C5 #10 C1 #6 C3 6 3 22 22 0 -142.071 0.000 0.000 0.000 0.000
O1 C5 #10 O2 #3 C6 7 3 6 1 0 -0.682 -0.252 0.682 7.184 -0.935
O1 C5 #10 C1 #6 C2 7 3 22 22 0 106.912 0.721 0.000 0.400 0.400
O1 C5 #10 C1 #6 C3 7 3 22 22 0 37.478 0.272 0.000 0.400 0.400
C1 C2 #7 S1 #2 C7 22 22 15 1 0 -93.448 0.198 0.000 0.000 0.336
C1 C2 #7 C3 #8 H31 22 22 22 5 0 -108.171 0.214 0.000 0.000 0.236
C1 C2 #7 C3 #8 H32 22 22 22 5 0 107.625 0.212 0.000 0.000 0.236
C1 C3 #8 C2 #7 C4 22 22 22 4 0 -108.624 0.216 0.000 0.000 0.236
C1 C5 #10 O2 #3 C6 22 3 6 1 0 178.845 0.002 0.000 5.500 0.000
C2 S1 #2 C7 #12 C8 22 15 1 1 0 -86.571 0.164 0.000 0.000 0.400
C2 S1 #2 C7 #12 C9 22 15 1 1 0 37.332 0.125 0.000 0.000 0.400
C2 S1 #2 C7 #12 C10 22 15 1 1 0 156.362 0.135 0.000 0.000 0.400
C2 C1 #6 C3 #8 H31 22 22 22 5 0 109.513 0.219 0.000 0.000 0.236
C2 C1 #6 C3 #8 H32 22 22 22 5 0 -109.520 0.219 0.000 0.000 0.236
C2 C3 #8 C1 #6 C5 22 22 22 3 0 108.372 0.215 0.000 0.000 0.236
C3 C1 #6 C2 #7 C4 22 22 22 4 0 103.381 0.194 0.000 0.000 0.236
C3 C2 #7 S1 #2 C7 22 22 15 1 0 -161.280 0.074 0.000 0.000 0.336
C3 C2 #7 C1 #6 C5 22 22 22 3 0 -108.414 0.215 0.000 0.000 0.236
C4 C2 #7 S1 #2 C7 4 22 15 1 0 61.546 0.001 0.000 0.000 0.336
C4 C2 #7 C1 #6 C5 4 22 22 3 0 -5.033 0.232 0.000 0.000 0.236
C4 C2 #7 C3 #8 H31 4 22 22 5 0 143.205 0.159 0.000 0.000 0.236
C4 C2 #7 C3 #8 H32 4 22 22 5 0 -0.999 0.236 0.000 0.000 0.236
C5 O2 #3 C6 #11 H61 3 6 1 5 0 -179.607 0.000 0.572 0.000 -0.304
C5 O2 #3 C6 #11 H62 3 6 1 5 0 61.862 0.420 0.572 0.000 -0.304
C5 O2 #3 C6 #11 H63 3 6 1 5 0 -61.105 0.424 0.572 0.000 -0.304
C5 C1 #6 C3 #8 H31 3 22 22 5 0 -142.115 0.165 0.000 0.000 0.236
C5 C1 #6 C3 #8 H32 3 22 22 5 0 -1.148 0.236 0.000 0.000 0.236
C8 C7 #12 C9 #14 H91 1 1 1 5 0 -179.877 0.000 0.639 -0.630 0.264
C8 C7 #12 C9 #14 H92 1 1 1 5 0 57.623 0.042 0.639 -0.630 0.264
C8 C7 #12 C9 #14 H93 1 1 1 5 0 -60.979 -0.007 0.639 -0.630 0.264
C8 C7 #12 C10 #15 H101 1 1 1 5 0 -179.685 0.000 0.639 -0.630 0.264
C8 C7 #12 C10 #15 H102 1 1 1 5 0 61.051 -0.008 0.639 -0.630 0.264
C8 C7 #12 C10 #15 H103 1 1 1 5 0 -58.250 0.033 0.639 -0.630 0.264
C9 C7 #12 C8 #13 H81 1 1 1 5 0 179.886 0.000 0.639 -0.630 0.264
C9 C7 #12 C8 #13 H82 1 1 1 5 0 60.689 -0.003 0.639 -0.630 0.264
C9 C7 #12 C8 #13 H83 1 1 1 5 0 -58.356 0.031 0.639 -0.630 0.264
C9 C7 #12 C10 #15 H101 1 1 1 5 0 60.136 0.005 0.639 -0.630 0.264
C9 C7 #12 C10 #15 H102 1 1 1 5 0 -59.128 0.019 0.639 -0.630 0.264
C9 C7 #12 C10 #15 H103 1 1 1 5 0 -178.429 0.000 0.639 -0.630 0.264
C10 C7 #12 C8 #13 H81 1 1 1 5 0 60.813 -0.005 0.639 -0.630 0.264
C10 C7 #12 C8 #13 H82 1 1 1 5 0 -58.384 0.031 0.639 -0.630 0.264
C10 C7 #12 C8 #13 H83 1 1 1 5 0 -177.429 0.000 0.639 -0.630 0.264
C10 C7 #12 C9 #14 H91 1 1 1 5 0 -60.811 -0.005 0.639 -0.630 0.264
C10 C7 #12 C9 #14 H92 1 1 1 5 0 176.690 0.000 0.639 -0.630 0.264
C10 C7 #12 C9 #14 H93 1 1 1 5 0 58.088 0.035 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 10.1777
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
21.130 16.684 48.732 -32.048 -0.890 5.337
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S1 #2 CL1 #1 3.377 1.709 4.041 -2.332 6.129 4.240 0.266
O2 #3 CL1 #1 3.308 0.167 0.894 -0.727 7.249 3.866 0.132
O2 #3 S1 #2 4.498 -0.088 0.030 -0.118 11.647 4.057 0.117
O1 #4 CL1 #1 3.569 -0.090 0.328 -0.418 8.917 3.845 0.128
N1 #5 S1 #2 3.767 -0.046 0.453 -0.499 13.488 4.162 0.130
N1 #5 O2 #3 3.640 -0.069 0.101 -0.170 21.558 3.742 0.071
N1 #5 O1 #4 4.116 -0.053 0.019 -0.072 25.309 3.717 0.070
C1 #6 N1 #5 3.573 -0.028 0.235 -0.263 -8.705 3.938 0.070
C2 #7 O2 #3 3.140 0.214 0.677 -0.463 -8.260 3.799 0.067
C2 #7 O1 #4 3.466 -0.037 0.192 -0.230 -9.933 3.776 0.066
C3 #8 O2 #3 3.662 -0.064 0.107 -0.171 5.770 3.799 0.067
C3 #8 O1 #4 2.985 0.477 1.081 -0.604 9.356 3.776 0.066
C3 #8 N1 #5 3.516 -0.006 0.285 -0.292 7.781 3.938 0.070
C4 #9 CL1 #1 4.166 -0.136 0.119 -0.255 -6.071 4.122 0.137
C4 #9 O2 #3 3.189 0.264 0.741 -0.477 -19.930 3.909 0.064
C4 #9 O1 #4 3.635 -0.047 0.145 -0.192 -23.222 3.889 0.062
C5 #10 S1 #2 4.191 -0.130 0.132 -0.262 -15.686 4.198 0.129
C5 #10 N1 #5 3.575 -0.028 0.234 -0.262 -36.745 3.938 0.070
C5 #10 C4 #9 2.923 1.798 2.945 -1.147 27.266 4.073 0.067
C6 #11 CL1 #1 4.579 -0.090 0.025 -0.115 -4.566 4.017 0.136
C6 #11 O1 #4 2.678 1.870 3.038 -1.167 -14.573 3.747 0.067
C6 #11 N1 #5 4.328 -0.053 0.019 -0.072 -11.832 3.914 0.070
C6 #11 C1 #6 3.667 -0.046 0.179 -0.224 4.264 3.961 0.068
C6 #11 C2 #7 4.441 -0.049 0.015 -0.064 5.093 3.961 0.068
C6 #11 C4 #9 4.201 -0.064 0.042 -0.106 9.888 4.053 0.067
C7 #12 CL1 #1 4.160 -0.130 0.086 -0.216 -4.123 4.017 0.136
C7 #12 N1 #5 4.105 -0.064 0.038 -0.102 -10.241 3.914 0.070
C7 #12 C1 #6 3.853 -0.066 0.096 -0.162 3.336 3.961 0.068
C7 #12 C3 #8 4.287 -0.056 0.024 -0.081 -2.642 3.961 0.068
C7 #12 C4 #9 3.372 0.182 0.624 -0.442 7.567 4.053 0.067
C8 #13 N1 #5 3.805 -0.068 0.100 -0.168 0.000 3.914 0.070
C8 #13 C2 #7 3.603 -0.030 0.222 -0.251 0.000 3.961 0.068
C8 #13 C4 #9 3.467 0.084 0.453 -0.369 0.000 4.053 0.067
C9 #14 CL1 #1 3.766 -0.108 0.306 -0.414 0.000 4.017 0.136
C9 #14 O2 #3 3.580 -0.060 0.131 -0.191 0.000 3.771 0.068
C9 #14 N1 #5 4.194 -0.060 0.029 -0.089 0.000 3.914 0.070
C9 #14 C1 #6 3.570 -0.019 0.248 -0.267 0.000 3.961 0.068
C9 #14 C2 #7 3.146 0.456 1.061 -0.605 0.000 3.961 0.068
C9 #14 C3 #8 4.503 -0.046 0.013 -0.058 0.000 3.961 0.068
C9 #14 C4 #9 3.531 0.038 0.366 -0.328 0.000 4.053 0.067
C9 #14 C5 #10 4.169 -0.062 0.035 -0.097 0.000 3.961 0.068
C10 #15 CL1 #1 4.769 -0.074 0.014 -0.088 0.000 4.017 0.136
C10 #15 C2 #7 4.177 -0.062 0.034 -0.096 0.000 3.961 0.068
H61 #16 C5 #10 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027
H62 #17 O1 #4 2.677 0.149 0.420 -0.271 0.000 3.280 0.036
H62 #17 C5 #10 2.640 0.634 1.066 -0.432 0.000 3.633 0.027
H63 #18 O1 #4 2.675 0.152 0.424 -0.272 0.000 3.280 0.036
H63 #18 C5 #10 2.635 0.650 1.088 -0.438 0.000 3.633 0.027
H81 #19 S1 #2 2.927 0.758 1.357 -0.599 0.000 3.929 0.044
H81 #19 C4 #9 3.917 -0.024 0.015 -0.039 0.000 3.763 0.025
H81 #19 C9 #14 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H81 #19 C10 #15 2.764 0.316 0.627 -0.311 0.000 3.599 0.028
H82 #20 S1 #2 3.750 -0.040 0.080 -0.121 0.000 3.929 0.044
H82 #20 C9 #14 2.774 0.300 0.604 -0.304 0.000 3.599 0.028
H82 #20 C10 #15 2.726 0.384 0.724 -0.340 0.000 3.599 0.028
H83 #21 S1 #2 3.047 0.436 0.899 -0.463 0.000 3.929 0.044
H83 #21 N1 #5 2.866 0.161 0.405 -0.244 0.000 3.563 0.030
H83 #21 C2 #7 3.332 -0.015 0.081 -0.097 0.000 3.633 0.027
H83 #21 C4 #9 2.781 0.473 0.828 -0.355 0.000 3.763 0.025
H83 #21 C9 #14 2.780 0.290 0.589 -0.299 0.000 3.599 0.028
H83 #21 C10 #15 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H91 #22 CL1 #1 3.001 0.260 0.679 -0.419 0.000 3.713 0.053
H91 #22 S1 #2 3.022 0.490 0.977 -0.487 0.000 3.929 0.044
H91 #22 O2 #3 3.451 -0.033 0.022 -0.055 0.000 3.325 0.035
H91 #22 C1 #6 3.287 -0.010 0.096 -0.105 0.000 3.633 0.027
H91 #22 C2 #7 3.289 -0.010 0.095 -0.105 0.000 3.633 0.027
H91 #22 C4 #9 4.014 -0.022 0.011 -0.033 0.000 3.763 0.025
H91 #22 C8 #13 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H91 #22 C10 #15 2.762 0.319 0.631 -0.312 0.000 3.599 0.028
H92 #23 CL1 #1 3.834 -0.050 0.035 -0.085 0.000 3.713 0.053
H92 #23 S1 #2 3.106 0.323 0.732 -0.409 0.000 3.929 0.044
H92 #23 O2 #3 2.753 0.107 0.348 -0.241 0.000 3.325 0.035
H92 #23 N1 #5 3.380 -0.026 0.058 -0.084 0.000 3.563 0.030
H92 #23 C1 #6 3.202 0.006 0.131 -0.125 0.000 3.633 0.027
H92 #23 C2 #7 2.822 0.262 0.544 -0.282 0.000 3.633 0.027
H92 #23 C4 #9 2.865 0.318 0.611 -0.293 0.000 3.763 0.025
H92 #23 C5 #10 3.480 -0.025 0.047 -0.073 0.000 3.633 0.027
H92 #23 C6 #11 3.834 -0.025 0.012 -0.037 0.000 3.599 0.028
H92 #23 C8 #13 2.773 0.302 0.606 -0.304 0.000 3.599 0.028
H92 #23 C10 #15 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H92 #23 H82 #20 3.117 -0.020 0.012 -0.031 0.000 2.970 0.022
H92 #23 H83 #21 2.587 0.013 0.119 -0.106 0.000 2.970 0.022
H93 #24 S1 #2 3.793 -0.042 0.070 -0.112 0.000 3.929 0.044
H93 #24 C8 #13 2.774 0.299 0.603 -0.303 0.000 3.599 0.028
H93 #24 C10 #15 2.720 0.395 0.740 -0.344 0.000 3.599 0.028
H93 #24 H82 #20 2.579 0.015 0.123 -0.108 0.000 2.970 0.022
H93 #24 H83 #21 3.129 -0.020 0.011 -0.031 0.000 2.970 0.022
H101 #25 S1 #2 2.913 0.803 1.419 -0.617 0.000 3.929 0.044
H101 #25 C8 #13 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H101 #25 C9 #14 2.757 0.328 0.643 -0.316 0.000 3.599 0.028
H101 #25 H91 #22 2.571 0.017 0.127 -0.110 0.000 2.970 0.022
H101 #25 H93 #24 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H102 #26 S1 #2 3.709 -0.037 0.092 -0.130 0.000 3.929 0.044
H102 #26 C8 #13 2.752 0.337 0.656 -0.320 0.000 3.599 0.028
H102 #26 C9 #14 2.735 0.367 0.700 -0.333 0.000 3.599 0.028
H102 #26 H81 #19 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H102 #26 H82 #20 2.523 0.034 0.159 -0.125 0.000 2.970 0.022
H102 #26 H91 #22 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H102 #26 H93 #24 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H103 #27 S1 #2 2.894 0.873 1.517 -0.644 0.000 3.929 0.044
H103 #27 C8 #13 2.747 0.345 0.669 -0.324 0.000 3.599 0.028
H103 #27 C9 #14 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H103 #27 H81 #19 2.560 0.021 0.134 -0.114 0.000 2.970 0.022
H103 #27 H82 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H31 #28 CL1 #1 2.844 0.615 1.206 -0.592 -1.956 3.713 0.053
H31 #28 S1 #2 2.879 0.933 1.599 -0.666 -3.155 3.929 0.044
H31 #28 C4 #9 3.417 -0.010 0.084 -0.094 3.248 3.763 0.025
H31 #28 C5 #10 3.485 -0.025 0.047 -0.072 5.073 3.633 0.027
H32 #29 CL1 #1 3.677 -0.052 0.060 -0.112 -1.519 3.713 0.053
H32 #29 S1 #2 3.692 -0.036 0.097 -0.134 -2.469 3.929 0.044
H32 #29 O1 #4 2.748 0.084 0.313 -0.229 -6.766 3.280 0.036
H32 #29 N1 #5 3.427 -0.028 0.049 -0.077 -5.320 3.563 0.030
H32 #29 C4 #9 2.676 0.746 1.200 -0.454 4.131 3.763 0.025
H32 #29 C5 #10 2.761 0.358 0.683 -0.325 6.379 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
ENDO-3-ETHYL-EXO-5,6-EPOXY-2-THIABICYCLO(2.2.1)HEPTANE-2,2- 981051408
New Structure Name/Conformational Index: CURZIY
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 1 has 0 PI electrons
SUBRING 3 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 OR O2 #3 O2S O3 #4 O2S
C1 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR3R
C6 #9 CR3R C7 #10 CR C9 #11 CR C8 #12 CR
H1 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC
H6 #17 HC H71 #18 HC H72 #19 HC H91 #20 HC
H912 #21 HC H93 #22 HC H81 #23 HC H82 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32
C1 #5 1 C3 #6 1 C4 #7 1 C5 #8 22
C6 #9 22 C7 #10 1 C9 #11 1 C8 #12 1
H1 #13 5 H3 #14 5 H4 #15 5 H5 #16 5
H6 #17 5 H71 #18 5 H72 #19 5 H91 #20 5
H912 #21 5 H93 #22 5 H81 #23 5 H82 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
C1 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000
H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000
H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.090 O1 #2 -0.296 O2 #3 -0.650 O3 #4 -0.650
C1 #5 0.200 C3 #6 0.105 C4 #7 0.095 C5 #8 -0.047
C6 #9 -0.047 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000
H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.100
H6 #17 0.100 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000
H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.43649
Bond Stretching 3.50299
Angle Bending 25.12381
Out-of-Plane Bending 0.00000
Stretch-Bend -1.98820
Bond Torsion
Rotatable Bonds -3.91400
Ring Bonds 1.61934
Total Torsion -2.29466
Nonbonded
vdW Repulsion 36.20547
vdW Attraction -23.45434
Net vdW 12.75113
Electrostatic 2.34142
RMS gradient = 2.53E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #1 O3 #4 18 32 0 1.449 1.450 -0.001 0.000 10.748
S1 #1 C1 #5 18 1 0 1.816 1.772 0.044 0.416 3.258
S1 #1 C3 #6 18 1 0 1.818 1.772 0.046 0.459 3.258
O1 #2 C5 #8 6 22 0 1.432 1.433 -0.001 0.000 4.556
O1 #2 C6 #9 6 22 0 1.434 1.433 0.001 0.000 4.556
C1 #5 C6 #9 1 22 0 1.512 1.482 0.030 0.262 4.286
C1 #5 C7 #10 1 1 0 1.543 1.508 0.035 0.346 4.258
C1 #5 H1 #13 1 5 0 1.088 1.093 -0.005 0.008 4.766
C3 #6 C4 #7 1 1 0 1.558 1.508 0.050 0.705 4.258
C3 #6 C8 #12 1 1 0 1.526 1.508 0.018 0.092 4.258
C3 #6 H3 #14 1 5 0 1.097 1.093 0.004 0.007 4.766
C4 #7 C5 #8 1 22 0 1.522 1.482 0.040 0.465 4.286
C4 #7 C7 #10 1 1 0 1.556 1.508 0.048 0.639 4.258
C4 #7 H4 #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #8 C6 #9 22 22 0 1.493 1.499 -0.006 0.010 3.969
C5 #8 H5 #16 22 5 0 1.077 1.082 -0.005 0.008 5.191
C6 #9 H6 #17 22 5 0 1.078 1.082 -0.004 0.005 5.191
C7 #10 H71 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #10 H72 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #11 C8 #12 1 1 0 1.523 1.508 0.015 0.069 4.258
C9 #11 H91 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #11 H912 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #11 H93 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #12 H81 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #12 H82 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.5030
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 121.286 120.924 0.362 0.004 1.569
O2 S1 #1 C1 32 18 1 0 110.216 107.066 3.150 0.308 1.446
O2 S1 #1 C3 32 18 1 0 110.781 107.066 3.715 0.426 1.446
O3 S1 #1 C1 32 18 1 0 108.606 107.066 1.540 0.074 1.446
O3 S1 #1 C3 32 18 1 0 108.529 107.066 1.463 0.067 1.446
C1 S1 #1 C3 1 18 1 0 93.976 101.166 -7.190 1.464 1.230
C5 O1 #2 C6 22 6 22 3 62.794 58.680 4.114 0.087 0.242
S1 C1 #5 C6 18 1 22 0 102.494 101.125 1.369 0.052 1.283
S1 C1 #5 C7 18 1 1 0 101.575 109.315 -7.740 1.513 1.093
S1 C1 #5 H1 18 1 5 0 112.810 106.855 5.955 0.494 0.663
C6 C1 #5 C7 22 1 1 0 103.369 110.125 -6.756 1.049 1.001
C6 C1 #5 H1 22 1 5 0 117.024 110.380 6.644 0.570 0.618
C7 C1 #5 H1 1 1 5 0 117.413 110.549 6.864 0.625 0.636
S1 C3 #6 C4 18 1 1 0 102.352 109.315 -6.963 1.218 1.093
S1 C3 #6 C8 18 1 1 0 114.095 109.315 4.780 0.529 1.093
S1 C3 #6 H3 18 1 5 0 106.278 106.855 -0.577 0.005 0.663
C4 C3 #6 C8 1 1 1 0 115.017 109.608 5.409 0.525 0.851
C4 C3 #6 H3 1 1 5 0 108.379 110.549 -2.170 0.067 0.636
C8 C3 #6 H3 1 1 5 0 110.093 110.549 -0.456 0.003 0.636
C3 C4 #7 C5 1 1 22 0 110.153 110.125 0.028 0.000 1.001
C3 C4 #7 C7 1 1 1 0 102.984 109.608 -6.624 0.856 0.851
C3 C4 #7 H4 1 1 5 0 113.307 110.549 2.758 0.104 0.636
C5 C4 #7 C7 22 1 1 0 102.665 110.125 -7.460 1.285 1.001
C5 C4 #7 H4 22 1 5 0 113.148 110.380 2.768 0.102 0.618
C7 C4 #7 H4 1 1 5 0 113.643 110.549 3.094 0.131 0.636
O1 C5 #8 C4 6 22 1 0 117.356 113.545 3.811 0.365 1.179
O1 C5 #8 C6 6 22 22 3 58.660 60.711 -2.051 0.019 0.205
O1 C5 #8 H5 6 22 5 0 119.748 117.836 1.912 0.054 0.683
C4 C5 #8 C6 1 22 22 0 105.204 118.246 -13.042 3.543 0.871
C4 C5 #8 H5 1 22 5 0 118.686 111.788 6.898 0.600 0.604
C6 C5 #8 H5 22 22 5 0 122.064 117.875 4.189 0.218 0.583
O1 C6 #9 C1 6 22 1 0 116.786 113.545 3.241 0.265 1.179
O1 C6 #9 C5 6 22 22 3 58.546 60.711 -2.165 0.021 0.205
O1 C6 #9 H6 6 22 5 0 120.141 117.836 2.305 0.078 0.683
C1 C6 #9 C5 1 22 22 0 105.812 118.246 -12.434 3.208 0.871
C1 C6 #9 H6 1 22 5 0 118.547 111.788 6.759 0.576 0.604
C5 C6 #9 H6 22 22 5 0 122.076 117.875 4.201 0.219 0.583
C1 C7 #10 C4 1 1 1 0 96.108 109.608 -13.500 3.721 0.851
C1 C7 #10 H71 1 1 5 0 113.649 110.549 3.100 0.131 0.636
C1 C7 #10 H72 1 1 5 0 112.356 110.549 1.807 0.045 0.636
C4 C7 #10 H71 1 1 5 0 112.937 110.549 2.388 0.078 0.636
C4 C7 #10 H72 1 1 5 0 112.389 110.549 1.840 0.047 0.636
H71 C7 #10 H72 5 1 5 0 109.020 108.836 0.184 0.000 0.516
C8 C9 #11 H91 1 1 5 0 110.072 110.549 -0.477 0.003 0.636
C8 C9 #11 H912 1 1 5 0 110.959 110.549 0.410 0.002 0.636
C8 C9 #11 H93 1 1 5 0 111.616 110.549 1.067 0.016 0.636
H91 C9 #11 H912 5 1 5 0 107.929 108.836 -0.907 0.009 0.516
H91 C9 #11 H93 5 1 5 0 107.853 108.836 -0.983 0.011 0.516
H912 C9 #11 H93 5 1 5 0 108.282 108.836 -0.554 0.003 0.516
C3 C8 #12 C9 1 1 1 0 112.205 109.608 2.597 0.124 0.851
C3 C8 #12 H81 1 1 5 0 109.101 110.549 -1.448 0.030 0.636
C3 C8 #12 H82 1 1 5 0 111.467 110.549 0.918 0.012 0.636
C9 C8 #12 H81 1 1 5 0 108.240 110.549 -2.309 0.076 0.636
C9 C8 #12 H82 1 1 5 0 108.642 110.549 -1.907 0.051 0.636
H81 C8 #12 H82 5 1 5 0 107.003 108.836 -1.833 0.039 0.516
TOTAL ANGLE STRAIN ENERGY = 25.1238
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 121.286 0.362 -0.001 -0.001 0.404
O3 S1 #1 O2 32 18 32 0 121.286 0.362 -0.001 0.000 0.404
O2 S1 #1 C1 32 18 1 0 110.216 3.150 -0.001 -0.004 0.390
C1 S1 #1 O2 1 18 32 0 110.216 3.150 0.044 -0.032 -0.091
O2 S1 #1 C3 32 18 1 0 110.781 3.715 -0.001 -0.005 0.390
C3 S1 #1 O2 1 18 32 0 110.781 3.715 0.046 -0.039 -0.091
O3 S1 #1 C1 32 18 1 0 108.606 1.540 -0.001 -0.001 0.390
C1 S1 #1 O3 1 18 32 0 108.606 1.540 0.044 -0.015 -0.091
O3 S1 #1 C3 32 18 1 0 108.529 1.463 -0.001 -0.001 0.390
C3 S1 #1 O3 1 18 32 0 108.529 1.463 0.046 -0.015 -0.091
C1 S1 #1 C3 1 18 1 0 93.976 -7.190 0.044 -0.018 0.023
C3 S1 #1 C1 1 18 1 0 93.976 -7.190 0.046 -0.019 0.023
C5 O1 #2 C6 22 6 22 5 62.794 4.114 -0.001 -0.002 0.300
C6 O1 #2 C5 22 6 22 5 62.794 4.114 0.001 0.003 0.300
S1 C1 #5 C6 18 1 22 0 102.494 1.369 0.044 0.076 0.500
C6 C1 #5 S1 22 1 18 0 102.494 1.369 0.030 0.031 0.300
S1 C1 #5 C7 18 1 1 0 101.575 -7.740 0.044 -0.428 0.500
C7 C1 #5 S1 1 1 18 0 101.575 -7.740 0.035 -0.203 0.300
S1 C1 #5 H1 18 1 5 0 112.810 5.955 0.044 0.144 0.218
H1 C1 #5 S1 5 1 18 0 112.810 5.955 -0.005 -0.008 0.121
C6 C1 #5 C7 22 1 1 0 103.369 -6.756 0.030 -0.153 0.300
C7 C1 #5 C6 1 1 22 0 103.369 -6.756 0.035 -0.177 0.300
C6 C1 #5 H1 22 1 5 0 117.024 6.644 0.030 0.134 0.267
H1 C1 #5 C6 5 1 22 0 117.024 6.644 -0.005 -0.004 0.055
C7 C1 #5 H1 1 1 5 0 117.413 6.864 0.035 0.136 0.227
H1 C1 #5 C7 5 1 1 0 117.413 6.864 -0.005 -0.006 0.070
S1 C3 #6 C4 18 1 1 0 102.352 -6.963 0.046 -0.405 0.500
C4 C3 #6 S1 1 1 18 0 102.352 -6.963 0.050 -0.264 0.300
S1 C3 #6 C8 18 1 1 0 114.095 4.780 0.046 0.278 0.500
C8 C3 #6 S1 1 1 18 0 114.095 4.780 0.018 0.063 0.300
S1 C3 #6 H3 18 1 5 0 106.278 -0.577 0.046 -0.015 0.218
H3 C3 #6 S1 5 1 18 0 106.278 -0.577 0.004 -0.001 0.121
C4 C3 #6 C8 1 1 1 0 115.017 5.409 0.050 0.141 0.206
C8 C3 #6 C4 1 1 1 0 115.017 5.409 0.018 0.049 0.206
C4 C3 #6 H3 1 1 5 0 108.379 -2.170 0.050 -0.062 0.227
H3 C3 #6 C4 5 1 1 0 108.379 -2.170 0.004 -0.002 0.070
C8 C3 #6 H3 1 1 5 0 110.093 -0.456 0.018 -0.005 0.227
H3 C3 #6 C8 5 1 1 0 110.093 -0.456 0.004 0.000 0.070
C3 C4 #7 C5 1 1 22 0 110.153 0.028 0.050 0.001 0.300
C5 C4 #7 C3 22 1 1 0 110.153 0.028 0.040 0.001 0.300
C3 C4 #7 C7 1 1 1 0 102.984 -6.624 0.050 -0.173 0.206
C7 C4 #7 C3 1 1 1 0 102.984 -6.624 0.048 -0.164 0.206
C3 C4 #7 H4 1 1 5 0 113.307 2.758 0.050 0.079 0.227
H4 C4 #7 C3 5 1 1 0 113.307 2.758 0.000 0.000 0.070
C5 C4 #7 C7 22 1 1 0 102.665 -7.460 0.040 -0.227 0.300
C7 C4 #7 C5 1 1 22 0 102.665 -7.460 0.048 -0.269 0.300
C5 C4 #7 H4 22 1 5 0 113.148 2.768 0.040 0.075 0.267
H4 C4 #7 C5 5 1 22 0 113.148 2.768 0.000 0.000 0.055
C7 C4 #7 H4 1 1 5 0 113.643 3.094 0.048 0.084 0.227
H4 C4 #7 C7 5 1 1 0 113.643 3.094 0.000 0.000 0.070
O1 C5 #8 C4 6 22 1 0 117.356 3.811 -0.001 -0.002 0.300
C4 C5 #8 O1 1 22 6 0 117.356 3.811 0.040 0.116 0.300
O1 C5 #8 C6 6 22 22 5 58.660 -2.051 -0.001 0.001 0.300
C6 C5 #8 O1 22 22 6 5 58.660 -2.051 -0.006 0.009 0.300
O1 C5 #8 H5 6 22 5 0 119.748 1.912 -0.001 -0.001 0.300
H5 C5 #8 O1 5 22 6 0 119.748 1.912 -0.005 -0.002 0.100
C4 C5 #8 C6 1 22 22 0 105.204 -13.042 0.040 -0.264 0.199
C6 C5 #8 C4 22 22 1 0 105.204 -13.042 -0.006 0.007 0.039
C4 C5 #8 H5 1 22 5 0 118.686 6.898 0.040 0.047 0.067
H5 C5 #8 C4 5 22 1 0 118.686 6.898 -0.005 -0.014 0.174
C6 C5 #8 H5 22 22 5 0 122.064 4.189 -0.006 -0.007 0.108
H5 C5 #8 C6 5 22 22 0 122.064 4.189 -0.005 -0.009 0.181
O1 C6 #9 C1 6 22 1 0 116.786 3.241 0.001 0.002 0.300
C1 C6 #9 O1 1 22 6 0 116.786 3.241 0.030 0.073 0.300
O1 C6 #9 C5 6 22 22 5 58.546 -2.165 0.001 -0.002 0.300
C5 C6 #9 O1 22 22 6 5 58.546 -2.165 -0.006 0.009 0.300
O1 C6 #9 H6 6 22 5 0 120.141 2.305 0.001 0.002 0.300
H6 C6 #9 O1 5 22 6 0 120.141 2.305 -0.004 -0.002 0.100
C1 C6 #9 C5 1 22 22 0 105.812 -12.434 0.030 -0.187 0.199
C5 C6 #9 C1 22 22 1 0 105.812 -12.434 -0.006 0.007 0.039
C1 C6 #9 H6 1 22 5 0 118.547 6.759 0.030 0.034 0.067
H6 C6 #9 C1 5 22 1 0 118.547 6.759 -0.004 -0.011 0.174
C5 C6 #9 H6 22 22 5 0 122.076 4.201 -0.006 -0.007 0.108
H6 C6 #9 C5 5 22 22 0 122.076 4.201 -0.004 -0.007 0.181
C1 C7 #10 C4 1 1 1 0 96.108 -13.500 0.035 -0.243 0.206
C4 C7 #10 C1 1 1 1 0 96.108 -13.500 0.048 -0.334 0.206
C1 C7 #10 H71 1 1 5 0 113.649 3.100 0.035 0.061 0.227
H71 C7 #10 C1 5 1 1 0 113.649 3.100 0.002 0.001 0.070
C1 C7 #10 H72 1 1 5 0 112.356 1.807 0.035 0.036 0.227
H72 C7 #10 C1 5 1 1 0 112.356 1.807 0.002 0.001 0.070
C4 C7 #10 H71 1 1 5 0 112.937 2.388 0.048 0.065 0.227
H71 C7 #10 C4 5 1 1 0 112.937 2.388 0.002 0.001 0.070
C4 C7 #10 H72 1 1 5 0 112.389 1.840 0.048 0.050 0.227
H72 C7 #10 C4 5 1 1 0 112.389 1.840 0.002 0.001 0.070
H71 C7 #10 H72 5 1 5 0 109.020 0.184 0.002 0.000 0.115
H72 C7 #10 H71 5 1 5 0 109.020 0.184 0.002 0.000 0.115
C8 C9 #11 H91 1 1 5 0 110.072 -0.477 0.015 -0.004 0.227
H91 C9 #11 C8 5 1 1 0 110.072 -0.477 0.002 0.000 0.070
C8 C9 #11 H912 1 1 5 0 110.959 0.410 0.015 0.004 0.227
H912 C9 #11 C8 5 1 1 0 110.959 0.410 0.002 0.000 0.070
C8 C9 #11 H93 1 1 5 0 111.616 1.067 0.015 0.009 0.227
H93 C9 #11 C8 5 1 1 0 111.616 1.067 0.001 0.000 0.070
H91 C9 #11 H912 5 1 5 0 107.929 -0.907 0.002 0.000 0.115
H912 C9 #11 H91 5 1 5 0 107.929 -0.907 0.002 0.000 0.115
H91 C9 #11 H93 5 1 5 0 107.853 -0.983 0.002 0.000 0.115
H93 C9 #11 H91 5 1 5 0 107.853 -0.983 0.001 0.000 0.115
H912 C9 #11 H93 5 1 5 0 108.282 -0.554 0.002 0.000 0.115
H93 C9 #11 H912 5 1 5 0 108.282 -0.554 0.001 0.000 0.115
C3 C8 #12 C9 1 1 1 0 112.205 2.597 0.018 0.024 0.206
C9 C8 #12 C3 1 1 1 0 112.205 2.597 0.015 0.020 0.206
C3 C8 #12 H81 1 1 5 0 109.101 -1.448 0.018 -0.015 0.227
H81 C8 #12 C3 5 1 1 0 109.101 -1.448 0.003 -0.001 0.070
C3 C8 #12 H82 1 1 5 0 111.467 0.918 0.018 0.009 0.227
H82 C8 #12 C3 5 1 1 0 111.467 0.918 0.002 0.000 0.070
C9 C8 #12 H81 1 1 5 0 108.240 -2.309 0.015 -0.020 0.227
H81 C8 #12 C9 5 1 1 0 108.240 -2.309 0.003 -0.001 0.070
C9 C8 #12 H82 1 1 5 0 108.642 -1.907 0.015 -0.017 0.227
H82 C8 #12 C9 5 1 1 0 108.642 -1.907 0.002 -0.001 0.070
H81 C8 #12 H82 5 1 5 0 107.003 -1.833 0.003 -0.002 0.115
H82 C8 #12 H81 5 1 5 0 107.003 -1.833 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.9882
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #5 C6 #9 O1 18 1 22 6 0 137.180 0.191 0.000 0.000 0.236
S1 C1 #5 C6 #9 C5 18 1 22 22 0 74.862 0.034 0.000 0.000 0.236
S1 C1 #5 C6 #9 H6 18 1 22 5 0 -66.618 0.007 0.000 0.000 0.236
S1 C1 #5 C7 #10 C4 18 1 1 1 5 -58.118 -0.420 0.200 -0.800 1.500
S1 C1 #5 C7 #10 H71 18 1 1 5 0 60.223 0.000 0.000 0.000 0.300
S1 C1 #5 C7 #10 H72 18 1 1 5 0 -175.390 0.004 0.000 0.000 0.300
S1 C3 #6 C4 #7 C5 18 1 1 22 0 65.739 0.007 0.000 0.000 0.300
S1 C3 #6 C4 #7 C7 18 1 1 1 5 -43.185 0.071 0.200 -0.800 1.500
S1 C3 #6 C4 #7 H4 18 1 1 5 0 -166.378 0.037 0.000 0.000 0.300
S1 C3 #6 C8 #12 C9 18 1 1 1 0 72.225 0.030 0.000 0.000 0.300
S1 C3 #6 C8 #12 H81 18 1 1 5 0 -167.833 0.029 0.000 0.000 0.300
S1 C3 #6 C8 #12 H82 18 1 1 5 0 -49.882 0.021 0.000 0.000 0.300
O1 C5 #8 C4 #7 C3 6 22 1 1 0 -139.625 0.179 0.000 0.000 0.236
O1 C5 #8 C4 #7 C7 6 22 1 1 0 -30.491 0.115 0.000 0.000 0.236
O1 C5 #8 C4 #7 H4 6 22 1 5 0 92.404 0.133 0.000 0.000 0.236
O1 C5 #8 C6 #9 C1 6 22 22 1 0 112.076 0.226 0.000 0.000 0.236
O1 C5 #8 C6 #9 H6 6 22 22 5 0 -108.138 0.214 0.000 0.000 0.236
O1 C6 #9 C1 #5 C7 6 22 1 1 0 31.878 0.106 0.000 0.000 0.236
O1 C6 #9 C1 #5 H1 6 22 1 5 0 -98.848 0.171 0.000 0.000 0.236
O1 C6 #9 C5 #8 C4 6 22 22 1 0 -113.081 0.228 0.000 0.000 0.236
O1 C6 #9 C5 #8 H5 6 22 22 5 0 107.701 0.212 0.000 0.000 0.236
O2 S1 #1 C1 #5 C6 32 18 1 22 0 38.063 0.030 0.000 0.000 0.100
O2 S1 #1 C1 #5 C7 32 18 1 1 0 144.749 0.064 0.000 0.000 0.100
O2 S1 #1 C1 #5 H1 32 18 1 5 0 -88.669 0.765 0.000 0.585 0.388
O2 S1 #1 C3 #6 C4 32 18 1 1 0 -106.433 0.088 0.000 0.000 0.100
O2 S1 #1 C3 #6 C8 32 18 1 1 0 18.467 0.078 0.000 0.000 0.100
O2 S1 #1 C3 #6 H3 32 18 1 5 0 139.976 0.533 0.000 0.585 0.388
O3 S1 #1 C1 #5 C6 32 18 1 22 0 173.126 0.003 0.000 0.000 0.100
O3 S1 #1 C1 #5 C7 32 18 1 1 0 -80.187 0.025 0.000 0.000 0.100
O3 S1 #1 C1 #5 H1 32 18 1 5 0 46.395 0.354 0.000 0.585 0.388
O3 S1 #1 C3 #6 C4 32 18 1 1 0 118.087 0.100 0.000 0.000 0.100
O3 S1 #1 C3 #6 C8 32 18 1 1 0 -117.013 0.099 0.000 0.000 0.100
O3 S1 #1 C3 #6 H3 32 18 1 5 0 4.496 0.386 0.000 0.585 0.388
C1 S1 #1 C3 #6 C4 1 18 1 1 5 6.950 0.108 0.000 0.000 0.112
C1 S1 #1 C3 #6 C8 1 18 1 1 0 131.850 0.091 0.000 0.000 0.100
C1 S1 #1 C3 #6 H3 1 18 1 5 0 -106.641 0.000 0.000 0.000 0.000
C1 C6 #9 O1 #2 C5 1 22 6 22 0 -92.810 0.124 0.000 0.000 0.217
C1 C6 #9 C5 #8 C4 1 22 22 1 5 -1.005 0.236 0.000 0.000 0.236
C1 C6 #9 C5 #8 H5 1 22 22 5 0 -140.223 0.176 0.000 0.000 0.236
C1 C7 #10 C4 #7 C3 1 1 1 1 5 66.165 -0.328 0.144 -0.547 1.126
C1 C7 #10 C4 #7 C5 1 1 1 22 5 -48.305 -0.143 0.200 -0.800 1.500
C1 C7 #10 C4 #7 H4 1 1 1 5 0 -170.866 0.003 0.639 -0.630 0.264
C3 S1 #1 C1 #5 C6 1 18 1 22 0 -75.803 0.016 0.000 0.000 0.100
C3 S1 #1 C1 #5 C7 1 18 1 1 5 30.884 0.053 0.000 0.000 0.112
C3 S1 #1 C1 #5 H1 1 18 1 5 0 157.466 0.000 0.000 0.000 0.000
C3 C4 #7 C5 #8 C6 1 1 22 22 0 -77.416 0.046 0.000 0.000 0.236
C3 C4 #7 C5 #8 H5 1 1 22 5 0 63.460 0.002 0.000 0.000 0.236
C3 C4 #7 C7 #10 H71 1 1 1 5 0 -52.738 0.123 0.639 -0.630 0.264
C3 C4 #7 C7 #10 H72 1 1 1 5 0 -176.590 0.000 0.639 -0.630 0.264
C3 C8 #12 C9 #11 H91 1 1 1 5 0 177.949 0.000 0.639 -0.630 0.264
C3 C8 #12 C9 #11 H912 1 1 1 5 0 58.548 0.028 0.639 -0.630 0.264
C3 C8 #12 C9 #11 H93 1 1 1 5 0 -62.323 -0.025 0.639 -0.630 0.264
C4 C3 #6 C8 #12 C9 1 1 1 1 0 -169.916 0.044 0.103 0.681 0.332
C4 C3 #6 C8 #12 H81 1 1 1 5 0 -49.974 0.173 0.639 -0.630 0.264
C4 C3 #6 C8 #12 H82 1 1 1 5 0 67.976 -0.091 0.639 -0.630 0.264
C4 C5 #8 O1 #2 C6 1 22 6 22 0 91.757 0.118 0.000 0.000 0.217
C4 C5 #8 C6 #9 H6 1 22 22 5 0 138.780 0.183 0.000 0.000 0.236
C4 C7 #10 C1 #5 C6 1 1 1 22 5 47.883 -0.127 0.200 -0.800 1.500
C4 C7 #10 C1 #5 H1 1 1 1 5 0 178.376 0.000 0.639 -0.630 0.264
C5 O1 #2 C6 #9 H6 22 6 22 5 0 111.388 0.206 0.000 0.000 0.217
C5 C4 #7 C3 #6 C8 22 1 1 1 0 -58.551 0.000 0.000 0.000 0.300
C5 C4 #7 C3 #6 H3 22 1 1 5 0 177.770 0.001 0.000 0.000 0.300
C5 C4 #7 C7 #10 H71 22 1 1 5 0 -167.208 0.032 0.000 0.000 0.300
C5 C4 #7 C7 #10 H72 22 1 1 5 0 68.941 0.016 0.000 0.000 0.300
C5 C6 #9 C1 #5 C7 22 22 1 1 5 -30.440 0.115 0.000 0.000 0.236
C5 C6 #9 C1 #5 H1 22 22 1 5 0 -161.167 0.053 0.000 0.000 0.236
C6 O1 #2 C5 #8 H5 22 6 22 5 0 -111.584 0.207 0.000 0.000 0.217
C6 C1 #5 C7 #10 H71 22 1 1 5 0 166.225 0.037 0.000 0.000 0.300
C6 C1 #5 C7 #10 H72 22 1 1 5 0 -69.388 0.018 0.000 0.000 0.300
C6 C5 #8 C4 #7 C7 22 22 1 1 5 31.718 0.107 0.000 0.000 0.236
C6 C5 #8 C4 #7 H4 22 22 1 5 0 154.613 0.090 0.000 0.000 0.236
C7 C1 #5 C6 #9 H6 1 1 22 5 0 -171.920 0.010 0.000 0.000 0.236
C7 C4 #7 C3 #6 C8 1 1 1 1 0 -167.475 0.068 0.103 0.681 0.332
C7 C4 #7 C3 #6 H3 1 1 1 5 0 68.846 -0.099 0.639 -0.630 0.264
C7 C4 #7 C5 #8 H5 1 1 22 5 0 172.594 0.009 0.000 0.000 0.236
C9 C8 #12 C3 #6 H3 1 1 1 5 0 -47.150 0.227 0.639 -0.630 0.264
C8 C3 #6 C4 #7 H4 1 1 1 5 0 69.332 -0.104 0.639 -0.630 0.264
H1 C1 #5 C6 #9 H6 5 1 22 5 0 57.354 0.001 0.000 0.000 0.236
H1 C1 #5 C7 #10 H71 5 1 1 5 0 -63.282 -0.898 0.284 -1.386 0.314
H1 C1 #5 C7 #10 H72 5 1 1 5 0 61.105 -0.852 0.284 -1.386 0.314
H3 C3 #6 C4 #7 H4 5 1 1 5 0 -54.347 -0.684 0.284 -1.386 0.314
H3 C3 #6 C8 #12 H81 5 1 1 5 0 72.792 -1.047 0.284 -1.386 0.314
H3 C3 #6 C8 #12 H82 5 1 1 5 0 -169.258 -0.021 0.284 -1.386 0.314
H4 C4 #7 C5 #8 H5 5 1 22 5 0 -64.511 0.003 0.000 0.000 0.236
H4 C4 #7 C7 #10 H71 5 1 1 5 0 70.230 -1.015 0.284 -1.386 0.314
H4 C4 #7 C7 #10 H72 5 1 1 5 0 -53.621 -0.664 0.284 -1.386 0.314
H5 C5 #8 C6 #9 H6 5 22 22 5 0 -0.437 0.236 0.000 0.000 0.236
H91 C9 #11 C8 #12 H81 5 1 1 5 0 57.507 -0.766 0.284 -1.386 0.314
H91 C9 #11 C8 #12 H82 5 1 1 5 0 -58.349 -0.787 0.284 -1.386 0.314
H912 C9 #11 C8 #12 H81 5 1 1 5 0 -61.895 -0.869 0.284 -1.386 0.314
H912 C9 #11 C8 #12 H82 5 1 1 5 0 -177.750 -0.001 0.284 -1.386 0.314
H93 C9 #11 C8 #12 H81 5 1 1 5 0 177.235 -0.001 0.284 -1.386 0.314
H93 C9 #11 C8 #12 H82 5 1 1 5 0 61.379 -0.858 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -2.2947
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
11.179 12.751 36.205 -23.454 2.341 -3.914
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 S1 #1 3.824 -0.133 0.126 -0.259 -20.736 3.807 0.133
O2 #3 O1 #2 4.160 -0.047 0.011 -0.058 15.176 3.590 0.076
C3 #6 O1 #2 3.739 -0.068 0.076 -0.144 -2.047 3.771 0.068
C4 #7 O2 #3 3.525 -0.049 0.175 -0.224 -4.302 3.795 0.069
C4 #7 O3 #4 3.605 -0.061 0.132 -0.193 -4.207 3.795 0.069
C5 #8 S1 #1 3.037 1.725 3.307 -1.582 -4.132 3.990 0.135
C5 #8 O2 #3 3.366 0.018 0.331 -0.313 2.970 3.823 0.068
C5 #8 O3 #4 4.340 -0.046 0.013 -0.059 2.311 3.823 0.068
C6 #9 O2 #3 2.803 1.417 2.433 -1.017 2.667 3.823 0.068
C6 #9 O3 #4 3.858 -0.068 0.061 -0.129 1.947 3.823 0.068
C6 #9 C3 #6 3.050 0.733 1.470 -0.737 -0.397 3.961 0.068
C7 #10 O1 #2 2.637 2.427 3.795 -1.368 0.000 3.771 0.068
C7 #10 O2 #3 3.793 -0.069 0.070 -0.139 0.000 3.795 0.069
C7 #10 O3 #4 3.188 0.150 0.579 -0.429 0.000 3.795 0.069
C9 #11 S1 #1 3.376 0.203 0.972 -0.770 0.000 3.968 0.135
C9 #11 O2 #3 3.409 -0.015 0.263 -0.278 0.000 3.795 0.069
C9 #11 O3 #4 3.864 -0.068 0.055 -0.123 0.000 3.795 0.069
C9 #11 C4 #7 3.940 -0.068 0.067 -0.135 0.000 3.938 0.068
C9 #11 C5 #8 4.513 -0.045 0.012 -0.058 0.000 3.961 0.068
C8 #12 O2 #3 2.988 0.534 1.185 -0.651 0.000 3.795 0.069
C8 #12 O3 #4 3.740 -0.069 0.083 -0.152 0.000 3.795 0.069
C8 #12 C1 #5 3.896 -0.068 0.078 -0.145 0.000 3.938 0.068
C8 #12 C5 #8 3.055 0.717 1.446 -0.729 0.000 3.961 0.068
C8 #12 C6 #9 3.832 -0.065 0.103 -0.168 0.000 3.961 0.068
C8 #12 C7 #10 3.850 -0.067 0.090 -0.157 0.000 3.938 0.068
H1 #13 O1 #2 3.162 -0.031 0.067 -0.098 0.000 3.325 0.035
H1 #13 O2 #3 3.208 -0.031 0.064 -0.095 0.000 3.368 0.034
H1 #13 O3 #4 2.878 0.045 0.237 -0.192 0.000 3.368 0.034
H1 #13 C3 #6 3.640 -0.028 0.024 -0.052 0.000 3.599 0.028
H1 #13 C4 #7 3.346 -0.020 0.070 -0.090 0.000 3.599 0.028
H1 #13 C5 #8 3.386 -0.020 0.067 -0.087 0.000 3.633 0.027
H3 #14 O2 #3 3.478 -0.033 0.023 -0.056 0.000 3.368 0.034
H3 #14 O3 #4 2.608 0.344 0.705 -0.362 0.000 3.368 0.034
H3 #14 C1 #5 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H3 #14 C5 #8 3.464 -0.025 0.050 -0.075 0.000 3.633 0.027
H3 #14 C7 #10 2.706 0.422 0.778 -0.356 0.000 3.599 0.028
H3 #14 C9 #11 2.686 0.465 0.838 -0.373 0.000 3.599 0.028
H4 #15 S1 #1 3.645 -0.054 0.054 -0.108 0.000 3.643 0.054
H4 #15 O1 #2 3.090 -0.025 0.089 -0.114 0.000 3.325 0.035
H4 #15 C1 #5 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028
H4 #15 C6 #9 3.346 -0.017 0.077 -0.094 0.000 3.633 0.027
H4 #15 C8 #12 2.981 0.085 0.276 -0.191 0.000 3.599 0.028
H4 #15 H3 #14 2.517 0.037 0.164 -0.127 0.000 2.970 0.022
H5 #16 S1 #1 3.595 -0.054 0.064 -0.118 9.927 3.643 0.054
H5 #16 O2 #3 3.585 -0.030 0.015 -0.046 -5.938 3.368 0.034
H5 #16 C1 #5 3.336 -0.019 0.073 -0.092 1.473 3.599 0.028
H5 #16 C3 #6 2.905 0.143 0.369 -0.226 0.887 3.599 0.028
H5 #16 C7 #10 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H5 #16 C8 #12 2.864 0.182 0.429 -0.247 0.000 3.599 0.028
H5 #16 H4 #15 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022
H6 #17 S1 #1 2.927 0.300 0.749 -0.449 9.117 3.643 0.054
H6 #17 O2 #3 2.586 0.390 0.772 -0.382 -8.190 3.368 0.034
H6 #17 C3 #6 3.684 -0.027 0.021 -0.048 0.936 3.599 0.028
H6 #17 C4 #7 3.330 -0.019 0.074 -0.093 0.700 3.599 0.028
H6 #17 C7 #10 3.413 -0.025 0.055 -0.079 0.000 3.599 0.028
H6 #17 H1 #13 2.684 -0.007 0.076 -0.083 0.000 2.970 0.022
H6 #17 H5 #16 2.638 0.001 0.094 -0.093 0.927 2.970 0.022
H71 #18 S1 #1 2.811 0.569 1.151 -0.582 0.000 3.643 0.054
H71 #18 O3 #4 2.879 0.045 0.236 -0.191 0.000 3.368 0.034
H71 #18 C3 #6 2.629 0.610 1.039 -0.428 0.000 3.599 0.028
H71 #18 C5 #8 3.393 -0.021 0.065 -0.086 0.000 3.633 0.027
H71 #18 C6 #9 3.387 -0.020 0.066 -0.087 0.000 3.633 0.027
H71 #18 H1 #13 2.689 -0.008 0.074 -0.082 0.000 2.970 0.022
H71 #18 H3 #14 2.444 0.075 0.228 -0.153 0.000 2.970 0.022
H71 #18 H4 #15 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H72 #19 S1 #1 3.631 -0.054 0.057 -0.111 0.000 3.643 0.054
H72 #19 O1 #2 2.452 0.680 1.186 -0.506 0.000 3.325 0.035
H72 #19 C3 #6 3.435 -0.025 0.051 -0.076 0.000 3.599 0.028
H72 #19 C5 #8 2.734 0.410 0.756 -0.346 0.000 3.633 0.027
H72 #19 C6 #9 2.734 0.410 0.756 -0.346 0.000 3.633 0.027
H72 #19 H1 #13 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022
H72 #19 H4 #15 2.577 0.016 0.124 -0.109 0.000 2.970 0.022
H91 #20 C3 #6 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H912 #21 S1 #1 3.796 -0.051 0.032 -0.083 0.000 3.643 0.054
H912 #21 C3 #6 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H912 #21 H3 #14 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
H93 #22 S1 #1 3.021 0.160 0.526 -0.366 0.000 3.643 0.054
H93 #22 O2 #3 2.841 0.067 0.276 -0.209 0.000 3.368 0.034
H93 #22 O3 #4 3.357 -0.034 0.036 -0.070 0.000 3.368 0.034
H93 #22 C3 #6 2.821 0.233 0.505 -0.272 0.000 3.599 0.028
H93 #22 H3 #14 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022
H81 #23 S1 #1 3.754 -0.052 0.037 -0.089 0.000 3.643 0.054
H81 #23 C4 #7 2.767 0.311 0.620 -0.309 0.000 3.599 0.028
H81 #23 C5 #8 3.283 -0.009 0.097 -0.106 0.000 3.633 0.027
H81 #23 H3 #14 2.573 0.017 0.127 -0.110 0.000 2.970 0.022
H81 #23 H4 #15 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022
H81 #23 H5 #16 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022
H81 #23 H91 #20 2.453 0.069 0.219 -0.149 0.000 2.970 0.022
H81 #23 H912 #21 2.495 0.047 0.181 -0.134 0.000 2.970 0.022
H81 #23 H93 #22 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H82 #24 S1 #1 2.956 0.250 0.672 -0.422 0.000 3.643 0.054
H82 #24 O2 #3 2.649 0.270 0.597 -0.327 0.000 3.368 0.034
H82 #24 C4 #7 2.939 0.114 0.323 -0.209 0.000 3.599 0.028
H82 #24 C5 #8 2.817 0.270 0.555 -0.286 0.000 3.633 0.027
H82 #24 C6 #9 3.491 -0.026 0.046 -0.071 0.000 3.633 0.027
H82 #24 H3 #14 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H82 #24 H5 #16 2.365 0.139 0.328 -0.189 0.000 2.970 0.022
H82 #24 H91 #20 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H82 #24 H912 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H82 #24 H93 #22 2.506 0.041 0.172 -0.130 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
L-2-AMINO-4,5-DITHIAOCTANEDIOIC ACID 2-DEAMINO-L-CYSTINE,PE 981051408
New Structure Name/Conformational Index: CUVFOO
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C2 #4 CR
N1 #5 NR+ C3 #6 CR S1 #7 S S2 #8 S
C4 #9 CR C5 #10 CR C6 #11 COO O3 #12 O=CO
O4 #13 OC=O H1 #14 HC H2 #15 HNR+ H3 #16 HNR+
H4 #17 HNR+ H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 C1 #3 41 C2 #4 1
N1 #5 34 C3 #6 1 S1 #7 15 S2 #8 15
C4 #9 1 C5 #10 1 C6 #11 3 O3 #12 7
O4 #13 6 H1 #14 5 H2 #15 36 H3 #16 36
H4 #17 36 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C2 #4 0.000
N1 #5 1.000 C3 #6 0.000 S1 #7 0.000 S2 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 O3 #12 0.000
O4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.906 C2 #4 0.397
N1 #5 -0.853 C3 #6 0.230 S1 #7 -0.230 S2 #8 -0.230
C4 #9 0.230 C5 #10 0.061 C6 #11 0.659 O3 #12 -0.570
O4 #13 -0.650 H1 #14 0.000 H2 #15 0.450 H3 #16 0.450
H4 #17 0.450 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -43.92627
Bond Stretching 2.05571
Angle Bending 9.84314
Out-of-Plane Bending 0.09013
Stretch-Bend -0.17354
Bond Torsion
Rotatable Bonds -5.64397
Ring Bonds 0.00000
Total Torsion -5.64397
Nonbonded
vdW Repulsion 37.37098
vdW Attraction -22.47986
Net vdW 14.89112
Electrostatic -64.98886
RMS gradient = 3.10E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #3 32 41 0 1.248 1.261 -0.013 0.116 9.756
O2 #2 C1 #3 32 41 0 1.275 1.261 0.014 0.142 9.756
C1 #3 C2 #4 41 1 0 1.552 1.510 0.042 0.457 3.830
C2 #4 N1 #5 1 34 0 1.524 1.480 0.044 0.492 3.844
C2 #4 C3 #6 1 1 0 1.523 1.508 0.015 0.071 4.258
C2 #4 H1 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
N1 #5 H2 #15 34 36 0 1.025 1.028 -0.003 0.004 6.163
N1 #5 H3 #16 34 36 0 1.052 1.028 0.024 0.241 6.163
N1 #5 H4 #17 34 36 0 1.018 1.028 -0.010 0.048 6.163
C3 #6 S1 #7 1 15 0 1.834 1.805 0.029 0.161 2.893
C3 #6 H5 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #6 H6 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
S1 #7 S2 #8 15 15 0 2.055 2.050 0.005 0.005 2.531
S2 #8 C4 #9 15 1 0 1.837 1.805 0.032 0.195 2.893
C4 #9 C5 #10 1 1 0 1.521 1.508 0.013 0.054 4.258
C4 #9 H7 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 H8 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #10 C6 #11 1 3 0 1.502 1.492 0.010 0.028 4.190
C5 #10 H9 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #10 H10 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #11 O3 #12 3 7 0 1.220 1.222 -0.002 0.005 12.950
C6 #11 O4 #13 3 6 0 1.348 1.355 -0.007 0.021 5.801
O4 #13 H11 #24 6 24 0 0.979 0.981 -0.002 0.001 7.403
TOTAL BOND STRAIN ENERGY = 2.0557
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 132.775 130.600 2.175 0.121 1.181
O1 C1 #3 C2 32 41 1 0 118.193 114.689 3.504 0.317 1.209
O2 C1 #3 C2 32 41 1 0 109.005 114.689 -5.684 0.890 1.209
C1 C2 #4 N1 41 1 34 0 108.751 112.238 -3.487 0.286 1.048
C1 C2 #4 C3 41 1 1 0 113.460 98.422 15.038 1.464 0.330
C1 C2 #4 H1 41 1 5 0 107.054 108.904 -1.850 0.040 0.525
N1 C2 #4 C3 34 1 1 0 111.501 106.493 5.008 0.626 1.179
N1 C2 #4 H1 34 1 5 0 105.342 106.224 -0.882 0.015 0.872
C3 C2 #4 H1 1 1 5 0 110.323 110.549 -0.226 0.001 0.636
C2 N1 #5 H2 1 34 36 0 110.985 111.206 -0.221 0.001 0.576
C2 N1 #5 H3 1 34 36 0 100.264 111.206 -10.942 1.627 0.576
C2 N1 #5 H4 1 34 36 0 115.962 111.206 4.756 0.276 0.576
H2 N1 #5 H3 36 34 36 0 104.191 107.787 -3.596 0.168 0.578
H2 N1 #5 H4 36 34 36 0 114.076 107.787 6.289 0.479 0.578
H3 N1 #5 H4 36 34 36 0 109.775 107.787 1.988 0.049 0.578
C2 C3 #6 S1 1 1 15 0 111.717 107.397 4.320 0.295 0.743
C2 C3 #6 H5 1 1 5 0 110.196 110.549 -0.353 0.002 0.636
C2 C3 #6 H6 1 1 5 0 109.641 110.549 -0.908 0.012 0.636
S1 C3 #6 H5 15 1 5 0 110.649 109.609 1.040 0.014 0.576
S1 C3 #6 H6 15 1 5 0 107.112 109.609 -2.497 0.080 0.576
H5 C3 #6 H6 5 1 5 0 107.380 108.836 -1.456 0.024 0.516
C3 S1 #7 S2 1 15 15 0 102.457 100.316 2.141 0.136 1.377
S1 S2 #8 C4 15 15 1 0 103.893 100.316 3.577 0.377 1.377
S2 C4 #9 C5 15 1 1 0 113.787 107.397 6.390 0.635 0.743
S2 C4 #9 H7 15 1 5 0 108.932 109.609 -0.677 0.006 0.576
S2 C4 #9 H8 15 1 5 0 106.239 109.609 -3.370 0.147 0.576
C5 C4 #9 H7 1 1 5 0 111.307 110.549 0.758 0.008 0.636
C5 C4 #9 H8 1 1 5 0 109.940 110.549 -0.609 0.005 0.636
H7 C4 #9 H8 5 1 5 0 106.247 108.836 -2.589 0.077 0.516
C4 C5 #10 C6 1 1 3 0 109.968 107.517 2.451 0.101 0.777
C4 C5 #10 H9 1 1 5 0 110.927 110.549 0.378 0.002 0.636
C4 C5 #10 H10 1 1 5 0 110.915 110.549 0.366 0.002 0.636
C6 C5 #10 H9 3 1 5 0 107.715 108.385 -0.670 0.006 0.650
C6 C5 #10 H10 3 1 5 0 107.944 108.385 -0.441 0.003 0.650
H9 C5 #10 H10 5 1 5 0 109.269 108.836 0.433 0.002 0.516
C5 C6 #11 O3 1 3 7 0 127.330 124.410 2.920 0.172 0.938
C5 C6 #11 O4 1 3 6 0 112.052 109.716 2.336 0.123 1.043
O3 C6 #11 O4 7 3 6 0 120.554 124.425 -3.871 0.390 1.155
C6 O4 #13 H11 3 6 24 0 103.939 111.948 -8.009 0.866 0.583
TOTAL ANGLE STRAIN ENERGY = 9.8431
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 132.775 2.175 -0.013 -0.045 0.652
O2 C1 #3 O1 32 41 32 0 132.775 2.175 0.014 0.051 0.652
O1 C1 #3 C2 32 41 1 0 118.193 3.504 -0.013 -0.105 0.943
C2 C1 #3 O1 1 41 32 0 118.193 3.504 0.042 0.188 0.503
O2 C1 #3 C2 32 41 1 0 109.005 -5.684 0.014 -0.194 0.943
C2 C1 #3 O2 1 41 32 0 109.005 -5.684 0.042 -0.305 0.503
C1 C2 #4 N1 41 1 34 0 108.751 -3.487 0.042 -0.112 0.300
N1 C2 #4 C1 34 1 41 0 108.751 -3.487 0.044 -0.116 0.300
C1 C2 #4 C3 41 1 1 0 113.460 15.038 0.042 0.082 0.051
C3 C2 #4 C1 1 1 41 0 113.460 15.038 0.015 0.071 0.122
C1 C2 #4 H1 41 1 5 0 107.054 -1.850 0.042 -0.023 0.118
H1 C2 #4 C1 5 1 41 0 107.054 -1.850 0.003 -0.001 0.093
N1 C2 #4 C3 34 1 1 0 111.501 5.008 0.044 0.242 0.436
C3 C2 #4 N1 1 1 34 0 111.501 5.008 0.015 0.046 0.236
N1 C2 #4 H1 34 1 5 0 105.342 -0.882 0.044 -0.033 0.342
H1 C2 #4 N1 5 1 34 0 105.342 -0.882 0.003 0.000 -0.003
C3 C2 #4 H1 1 1 5 0 110.323 -0.226 0.015 -0.002 0.227
H1 C2 #4 C3 5 1 1 0 110.323 -0.226 0.003 0.000 0.070
C2 N1 #5 H2 1 34 36 0 110.985 -0.221 0.044 -0.004 0.160
H2 N1 #5 C2 36 34 1 0 110.985 -0.221 -0.003 0.000 -0.009
C2 N1 #5 H3 1 34 36 0 100.264 -10.942 0.044 -0.194 0.160
H3 N1 #5 C2 36 34 1 0 100.264 -10.942 0.024 0.006 -0.009
C2 N1 #5 H4 1 34 36 0 115.962 4.756 0.044 0.084 0.160
H4 N1 #5 C2 36 34 1 0 115.962 4.756 -0.010 0.001 -0.009
H2 N1 #5 H3 36 34 36 0 104.191 -3.596 -0.003 0.002 0.087
H3 N1 #5 H2 36 34 36 0 104.191 -3.596 0.024 -0.019 0.087
H2 N1 #5 H4 36 34 36 0 114.076 6.289 -0.003 -0.004 0.087
H4 N1 #5 H2 36 34 36 0 114.076 6.289 -0.010 -0.014 0.087
H3 N1 #5 H4 36 34 36 0 109.775 1.988 0.024 0.010 0.087
H4 N1 #5 H3 36 34 36 0 109.775 1.988 -0.010 -0.004 0.087
C2 C3 #6 S1 1 1 15 0 111.717 4.320 0.015 0.023 0.139
S1 C3 #6 C2 15 1 1 0 111.717 4.320 0.029 0.067 0.217
C2 C3 #6 H5 1 1 5 0 110.196 -0.353 0.015 -0.003 0.227
H5 C3 #6 C2 5 1 1 0 110.196 -0.353 0.001 0.000 0.070
C2 C3 #6 H6 1 1 5 0 109.641 -0.908 0.015 -0.008 0.227
H6 C3 #6 C2 5 1 1 0 109.641 -0.908 0.002 0.000 0.070
S1 C3 #6 H5 15 1 5 0 110.649 1.040 0.029 0.019 0.255
H5 C3 #6 S1 5 1 15 0 110.649 1.040 0.001 0.000 0.018
S1 C3 #6 H6 15 1 5 0 107.112 -2.497 0.029 -0.046 0.255
H6 C3 #6 S1 5 1 15 0 107.112 -2.497 0.002 0.000 0.018
H5 C3 #6 H6 5 1 5 0 107.380 -1.456 0.001 -0.001 0.115
H6 C3 #6 H5 5 1 5 0 107.380 -1.456 0.002 -0.001 0.115
C3 S1 #7 S2 1 15 15 0 102.457 2.141 0.029 0.002 0.012
S2 S1 #7 C3 15 15 1 0 102.457 2.141 0.005 0.007 0.238
S1 S2 #8 C4 15 15 1 0 103.893 3.577 0.005 0.012 0.238
C4 S2 #8 S1 1 15 15 0 103.893 3.577 0.032 0.003 0.012
S2 C4 #9 C5 15 1 1 0 113.787 6.390 0.032 0.110 0.217
C5 C4 #9 S2 1 1 15 0 113.787 6.390 0.013 0.030 0.139
S2 C4 #9 H7 15 1 5 0 108.932 -0.677 0.032 -0.014 0.255
H7 C4 #9 S2 5 1 15 0 108.932 -0.677 0.002 0.000 0.018
S2 C4 #9 H8 15 1 5 0 106.239 -3.370 0.032 -0.068 0.255
H8 C4 #9 S2 5 1 15 0 106.239 -3.370 0.003 0.000 0.018
C5 C4 #9 H7 1 1 5 0 111.307 0.758 0.013 0.006 0.227
H7 C4 #9 C5 5 1 1 0 111.307 0.758 0.002 0.000 0.070
C5 C4 #9 H8 1 1 5 0 109.940 -0.609 0.013 -0.005 0.227
H8 C4 #9 C5 5 1 1 0 109.940 -0.609 0.003 0.000 0.070
H7 C4 #9 H8 5 1 5 0 106.247 -2.589 0.002 -0.001 0.115
H8 C4 #9 H7 5 1 5 0 106.247 -2.589 0.003 -0.002 0.115
C4 C5 #10 C6 1 1 3 0 109.968 2.451 0.013 0.018 0.211
C6 C5 #10 C4 3 1 1 0 109.968 2.451 0.010 0.006 0.092
C4 C5 #10 H9 1 1 5 0 110.927 0.378 0.013 0.003 0.227
H9 C5 #10 C4 5 1 1 0 110.927 0.378 0.001 0.000 0.070
C4 C5 #10 H10 1 1 5 0 110.915 0.366 0.013 0.003 0.227
H10 C5 #10 C4 5 1 1 0 110.915 0.366 0.002 0.000 0.070
C6 C5 #10 H9 3 1 5 0 107.715 -0.670 0.010 -0.003 0.157
H9 C5 #10 C6 5 1 3 0 107.715 -0.670 0.001 0.000 0.115
C6 C5 #10 H10 3 1 5 0 107.944 -0.441 0.010 -0.002 0.157
H10 C5 #10 C6 5 1 3 0 107.944 -0.441 0.002 0.000 0.115
H9 C5 #10 H10 5 1 5 0 109.269 0.433 0.001 0.000 0.115
H10 C5 #10 H9 5 1 5 0 109.269 0.433 0.002 0.000 0.115
C5 C6 #11 O3 1 3 7 0 127.330 2.920 0.010 0.011 0.154
O3 C6 #11 C5 7 3 1 0 127.330 2.920 -0.002 -0.015 0.856
C5 C6 #11 O4 1 3 6 0 112.052 2.336 0.010 0.019 0.338
O4 C6 #11 C5 6 3 1 0 112.052 2.336 -0.007 -0.030 0.732
O3 C6 #11 O4 7 3 6 0 120.554 -3.871 -0.002 0.013 0.578
O4 C6 #11 O3 6 3 7 0 120.554 -3.871 -0.007 0.034 0.494
C6 O4 #13 H11 3 6 24 0 103.939 -8.009 -0.007 0.030 0.215
H11 O4 #13 C6 24 6 3 0 103.939 -8.009 -0.002 0.002 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1735
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #4 32 41 32 1 -1.852 0.013 0.178
O1 C1 C2 O2 #2 32 41 1 32 1.542 0.009 0.178
O2 C1 C2 O1 #1 32 41 1 32 -1.438 0.008 0.178
C5 C6 O3 O4 #13 1 3 7 6 -2.725 0.023 0.141
C5 C6 O4 O3 #12 1 3 6 7 2.337 0.017 0.141
O3 C6 O4 C5 #10 7 3 6 1 -2.516 0.020 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0901
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #3 C2 #4 N1 32 41 1 34 0 -162.557 0.054 0.000 0.600 0.000
O1 C1 #3 C2 #4 C3 32 41 1 1 0 -37.858 0.476 0.000 1.263 0.000
O1 C1 #3 C2 #4 H1 32 41 1 5 0 84.090 -0.037 0.000 0.000 -0.106
O2 C1 #3 C2 #4 N1 32 41 1 34 0 15.812 0.045 0.000 0.600 0.000
O2 C1 #3 C2 #4 C3 32 41 1 1 0 140.511 0.511 0.000 1.263 0.000
O2 C1 #3 C2 #4 H1 32 41 1 5 0 -97.541 -0.073 0.000 0.000 -0.106
C1 C2 #4 N1 #5 H2 41 1 34 36 0 89.654 0.123 0.000 0.000 0.250
C1 C2 #4 N1 #5 H3 41 1 34 36 0 -19.996 0.188 0.000 0.000 0.250
C1 C2 #4 N1 #5 H4 41 1 34 36 0 -138.069 0.198 0.000 0.000 0.250
C1 C2 #4 C3 #6 S1 41 1 1 15 0 -70.568 0.022 0.000 0.000 0.300
C1 C2 #4 C3 #6 H5 41 1 1 5 0 52.865 -0.005 0.000 0.000 -0.141
C1 C2 #4 C3 #6 H6 41 1 1 5 0 170.849 -0.008 0.000 0.000 -0.141
C2 C3 #6 S1 #7 S2 1 1 15 15 0 144.275 0.279 -1.438 0.263 0.501
N1 C2 #4 C3 #6 S1 34 1 1 15 0 52.635 0.011 0.000 0.000 0.300
N1 C2 #4 C3 #6 H5 34 1 1 5 0 176.067 0.001 0.692 -0.530 0.278
N1 C2 #4 C3 #6 H6 34 1 1 5 0 -65.949 0.052 0.692 -0.530 0.278
C3 C2 #4 N1 #5 H2 1 1 34 36 0 -36.191 0.064 0.000 0.000 0.187
C3 C2 #4 N1 #5 H3 1 1 34 36 0 -145.841 0.114 0.000 0.000 0.187
C3 C2 #4 N1 #5 H4 1 1 34 36 0 96.086 0.123 0.000 0.000 0.187
C3 S1 #7 S2 #8 C4 1 15 15 1 0 -74.959 -8.680 -1.663 -8.408 1.433
S1 C3 #6 C2 #4 H1 15 1 1 5 0 169.323 0.016 1.142 -0.644 0.367
S1 S2 #8 C4 #9 C5 15 15 1 1 0 -58.159 -0.907 -1.438 0.263 0.501
S1 S2 #8 C4 #9 H7 15 15 1 5 0 66.661 0.827 1.555 -0.323 0.456
S1 S2 #8 C4 #9 H8 15 15 1 5 0 -179.261 0.000 1.555 -0.323 0.456
S2 S1 #7 C3 #6 H5 15 15 1 5 0 21.099 1.791 1.555 -0.323 0.456
S2 S1 #7 C3 #6 H6 15 15 1 5 0 -95.646 0.676 1.555 -0.323 0.456
S2 C4 #9 C5 #10 C6 15 1 1 3 0 -176.109 0.003 0.000 0.000 0.300
S2 C4 #9 C5 #10 H9 15 1 1 5 0 64.843 0.292 1.142 -0.644 0.367
S2 C4 #9 C5 #10 H10 15 1 1 5 0 -56.783 0.436 1.142 -0.644 0.367
C4 C5 #10 C6 #11 O3 1 1 3 7 0 15.778 1.092 0.825 0.139 0.325
C4 C5 #10 C6 #11 O4 1 1 3 6 0 -167.163 0.004 -0.117 -0.333 0.202
C5 C6 #11 O4 #13 H11 1 3 6 24 0 175.622 0.021 -1.166 5.078 -0.545
C6 C5 #10 C4 #9 H7 3 1 1 5 0 60.352 -0.148 -0.256 0.058 0.000
C6 C5 #10 C4 #9 H8 3 1 1 5 0 -57.096 -0.157 -0.256 0.058 0.000
O3 C6 #11 C5 #10 H9 7 3 1 5 0 136.775 -0.318 0.659 -1.407 0.308
O3 C6 #11 C5 #10 H10 7 3 1 5 0 -105.347 -0.801 0.659 -1.407 0.308
O3 C6 #11 O4 #13 H11 7 3 6 24 0 -7.093 1.693 1.662 6.152 -0.058
O4 C6 #11 C5 #10 H9 6 3 1 5 0 -46.165 -0.283 0.000 -0.624 0.330
O4 C6 #11 C5 #10 H10 6 3 1 5 0 71.713 -0.532 0.000 -0.624 0.330
H1 C2 #4 N1 #5 H2 5 1 34 36 0 -155.871 0.090 0.000 0.000 0.259
H1 C2 #4 N1 #5 H3 5 1 34 36 0 94.478 0.160 0.000 0.000 0.259
H1 C2 #4 N1 #5 H4 5 1 34 36 0 -23.595 0.172 0.000 0.000 0.259
H1 C2 #4 C3 #6 H5 5 1 1 5 0 -67.244 -0.971 0.284 -1.386 0.314
H1 C2 #4 C3 #6 H6 5 1 1 5 0 50.740 -0.581 0.284 -1.386 0.314
H7 C4 #9 C5 #10 H9 5 1 1 5 0 -58.696 -0.796 0.284 -1.386 0.314
H7 C4 #9 C5 #10 H10 5 1 1 5 0 179.678 0.000 0.284 -1.386 0.314
H8 C4 #9 C5 #10 H9 5 1 1 5 0 -176.144 -0.003 0.284 -1.386 0.314
H8 C4 #9 C5 #10 H10 5 1 1 5 0 62.230 -0.876 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -5.6440
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-55.742 14.891 37.371 -22.480 -64.989 -5.644
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #5 O1 #1 3.640 -0.069 0.111 -0.180 51.812 3.767 0.072
N1 #5 O2 #2 2.496 4.463 6.510 -2.047 75.106 3.767 0.072
C3 #6 O1 #1 2.879 0.920 1.746 -0.825 -17.599 3.795 0.069
C3 #6 O2 #2 3.555 -0.054 0.157 -0.212 -14.302 3.795 0.069
S1 #7 O1 #1 3.653 -0.021 0.468 -0.489 18.562 4.075 0.120
S1 #7 O2 #2 4.024 -0.120 0.141 -0.261 16.871 4.075 0.120
S1 #7 C1 #3 3.357 0.775 1.880 -1.105 -15.234 4.198 0.129
S1 #7 N1 #5 3.099 2.231 3.988 -1.757 15.519 4.162 0.130
S2 #8 O1 #1 4.349 -0.105 0.052 -0.157 15.626 4.075 0.120
S2 #8 C1 #3 4.619 -0.101 0.037 -0.138 -14.819 4.198 0.129
S2 #8 C2 #4 4.326 -0.122 0.082 -0.205 -5.197 4.180 0.128
S2 #8 N1 #5 5.041 -0.063 0.010 -0.074 12.798 4.162 0.130
C4 #9 O1 #1 3.537 -0.051 0.167 -0.219 -19.164 3.795 0.069
C4 #9 C1 #3 4.230 -0.059 0.029 -0.088 16.169 3.961 0.068
C4 #9 C2 #4 4.535 -0.043 0.011 -0.054 6.614 3.938 0.068
C4 #9 C3 #6 3.618 -0.040 0.196 -0.236 3.592 3.938 0.068
C5 #10 O1 #1 3.564 -0.056 0.152 -0.208 -5.044 3.795 0.069
C5 #10 C1 #3 4.147 -0.063 0.038 -0.100 4.373 3.961 0.068
C5 #10 C3 #6 4.273 -0.056 0.023 -0.079 1.078 3.938 0.068
C5 #10 S1 #7 3.414 0.521 1.475 -0.955 -1.009 4.180 0.128
C6 #11 O1 #1 3.845 -0.068 0.063 -0.131 -50.563 3.823 0.068
C6 #11 S1 #7 4.793 -0.085 0.023 -0.108 -10.393 4.198 0.129
C6 #11 S2 #8 4.153 -0.129 0.148 -0.278 -8.980 4.198 0.129
O3 #12 S2 #8 4.634 -0.073 0.019 -0.091 9.294 4.040 0.113
O3 #12 C4 #9 2.818 1.000 1.843 -0.843 -11.386 3.747 0.067
O4 #13 C4 #9 3.671 -0.066 0.095 -0.162 -10.006 3.771 0.068
H1 #14 O1 #1 2.853 0.059 0.262 -0.203 0.000 3.368 0.034
H1 #14 O2 #2 2.850 0.061 0.265 -0.204 0.000 3.368 0.034
H1 #14 S1 #7 3.751 -0.040 0.080 -0.121 0.000 3.929 0.044
H2 #15 C1 #3 2.962 -0.007 0.125 -0.132 33.712 3.299 0.033
H2 #15 C3 #6 2.595 0.231 0.531 -0.300 9.744 3.276 0.033
H2 #15 S1 #7 2.525 -0.010 0.105 -0.115 -13.346 2.793 0.030
H2 #15 H1 #14 2.939 -0.019 0.011 -0.030 0.000 2.792 0.021
H3 #16 O2 #2 1.774 0.551 0.889 -0.337 -73.715 2.494 0.019
H3 #16 C1 #3 2.293 1.247 1.932 -0.685 43.332 3.299 0.033
H3 #16 C3 #6 3.265 -0.033 0.034 -0.068 7.776 3.276 0.033
H3 #16 H1 #14 2.523 -0.007 0.075 -0.082 0.000 2.792 0.021
H4 #17 C1 #3 3.331 -0.033 0.029 -0.062 30.035 3.299 0.033
H4 #17 C3 #6 3.084 -0.027 0.071 -0.098 8.225 3.276 0.033
H4 #17 H1 #14 2.299 0.072 0.222 -0.149 0.000 2.792 0.021
H5 #18 O1 #1 2.590 0.379 0.757 -0.378 0.000 3.368 0.034
H5 #18 C1 #3 2.768 0.345 0.665 -0.319 0.000 3.633 0.027
H5 #18 N1 #5 3.467 -0.029 0.042 -0.071 0.000 3.563 0.030
H5 #18 S2 #8 2.887 0.901 1.555 -0.654 0.000 3.929 0.044
H5 #18 C4 #9 3.107 0.025 0.171 -0.146 0.000 3.599 0.028
H5 #18 H1 #14 2.550 0.024 0.141 -0.116 0.000 2.970 0.022
H6 #19 C1 #3 3.506 -0.026 0.043 -0.069 0.000 3.633 0.027
H6 #19 N1 #5 2.808 0.226 0.505 -0.278 0.000 3.563 0.030
H6 #19 S2 #8 3.506 -0.004 0.183 -0.187 0.000 3.929 0.044
H6 #19 H1 #14 2.438 0.079 0.235 -0.156 0.000 2.970 0.022
H6 #19 H2 #15 2.896 -0.020 0.013 -0.033 0.000 2.792 0.021
H7 #20 O1 #1 2.790 0.104 0.338 -0.234 0.000 3.368 0.034
H7 #20 C1 #3 3.659 -0.027 0.025 -0.052 0.000 3.633 0.027
H7 #20 C3 #6 3.219 -0.004 0.113 -0.116 0.000 3.599 0.028
H7 #20 S1 #7 3.260 0.130 0.429 -0.299 0.000 3.929 0.044
H7 #20 C6 #11 2.743 0.392 0.730 -0.339 0.000 3.633 0.027
H7 #20 O3 #12 2.877 0.013 0.183 -0.170 0.000 3.280 0.036
H7 #20 H5 #18 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H8 #21 S1 #7 4.030 -0.043 0.032 -0.075 0.000 3.929 0.044
H8 #21 C6 #11 2.697 0.489 0.866 -0.378 0.000 3.633 0.027
H8 #21 O3 #12 2.650 0.180 0.469 -0.289 0.000 3.280 0.036
H9 #22 O1 #1 2.957 0.012 0.173 -0.161 0.000 3.368 0.034
H9 #22 C1 #3 3.298 -0.011 0.092 -0.103 0.000 3.633 0.027
H9 #22 C3 #6 3.776 -0.026 0.015 -0.041 0.000 3.599 0.028
H9 #22 S1 #7 2.944 0.703 1.280 -0.577 0.000 3.929 0.044
H9 #22 S2 #8 3.074 0.381 0.819 -0.437 0.000 3.929 0.044
H9 #22 O3 #12 3.182 -0.035 0.053 -0.088 0.000 3.280 0.036
H9 #22 O4 #13 2.515 0.492 0.923 -0.431 0.000 3.325 0.035
H9 #22 H7 #20 2.518 0.036 0.163 -0.126 0.000 2.970 0.022
H9 #22 H8 #21 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #23 S1 #7 3.750 -0.040 0.080 -0.121 0.000 3.929 0.044
H10 #23 S2 #8 3.005 0.533 1.039 -0.506 0.000 3.929 0.044
H10 #23 O3 #12 3.035 -0.024 0.096 -0.120 0.000 3.280 0.036
H10 #23 O4 #13 2.707 0.152 0.420 -0.268 0.000 3.325 0.035
H10 #23 H7 #20 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H10 #23 H8 #21 2.521 0.035 0.161 -0.125 0.000 2.970 0.022
H11 #24 C5 #10 3.177 -0.032 0.049 -0.081 2.354 3.276 0.033
H11 #24 O3 #12 2.210 -0.007 0.067 -0.073 -31.412 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2,5-TRIHYDROXY-2,5-DIMETHYLPHOSPHOLANE 1-OXIDE 981051408
New Structure Name/Conformational Index: CUVGAB
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO2 O1 #2 OPO O2 #3 OP O3 #4 OR
O4 #5 OR C1 #6 CR C2 #7 CR C3 #8 CR
C4 #9 CR C5 #10 CR C6 #11 CR H1 #12 HOP
H3 #13 HOR H4 #14 HOR H21 #15 HC H22 #16 HC
H31 #17 HC H32 #18 HC H51 #19 HC H52 #20 HC
H53 #21 HC H61 #22 HC H62 #23 HC H63 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 6
O4 #5 6 C1 #6 1 C2 #7 1 C3 #8 1
C4 #9 1 C5 #10 1 C6 #11 1 H1 #12 24
H3 #13 21 H4 #14 21 H21 #15 5 H22 #16 5
H31 #17 5 H32 #18 5 H51 #19 5 H52 #20 5
H53 #21 5 H61 #22 5 H62 #23 5 H63 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
O4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000
H3 #13 0.000 H4 #14 0.000 H21 #15 0.000 H22 #16 0.000
H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000
H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.971 O1 #2 -0.771 O2 #3 -0.700 O3 #4 -0.680
O4 #5 -0.680 C1 #6 0.280 C2 #7 0.000 C3 #8 0.000
C4 #9 0.280 C5 #10 0.000 C6 #11 0.000 H1 #12 0.500
H3 #13 0.400 H4 #14 0.400 H21 #15 0.000 H22 #16 0.000
H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000
H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 78.85252
Bond Stretching 1.57859
Angle Bending 12.49778
Out-of-Plane Bending 0.00000
Stretch-Bend -0.48792
Bond Torsion
Rotatable Bonds -3.47302
Ring Bonds 6.18949
Total Torsion 2.71647
Nonbonded
vdW Repulsion 25.19219
vdW Attraction -18.88348
Net vdW 6.30871
Electrostatic 56.23889
RMS gradient = 2.59E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #2 25 6 0 1.617 1.630 -0.013 0.061 5.243
P1 #1 O2 #3 25 32 0 1.496 1.510 -0.014 0.120 8.296
P1 #1 C1 #6 25 1 0 1.817 1.810 0.007 0.010 2.980
P1 #1 C4 #9 25 1 0 1.817 1.810 0.007 0.011 2.980
O1 #2 H1 #12 6 24 0 0.980 0.981 -0.001 0.000 7.403
O3 #4 C1 #6 6 1 0 1.440 1.418 0.022 0.169 5.047
O3 #4 H3 #13 6 21 0 0.982 0.972 0.010 0.053 7.794
O4 #5 C4 #9 6 1 0 1.437 1.418 0.019 0.132 5.047
O4 #5 H4 #14 6 21 0 0.980 0.972 0.008 0.039 7.794
C1 #6 C2 #7 1 1 0 1.541 1.508 0.033 0.310 4.258
C1 #6 C5 #10 1 1 0 1.515 1.508 0.007 0.014 4.258
C2 #7 C3 #8 1 1 0 1.542 1.508 0.034 0.334 4.258
C2 #7 H21 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #7 H22 #16 1 5 0 1.096 1.093 0.003 0.004 4.766
C3 #8 C4 #9 1 1 0 1.540 1.508 0.032 0.289 4.258
C3 #8 H31 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
C3 #8 H32 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 C6 #11 1 1 0 1.516 1.508 0.008 0.018 4.258
C5 #10 H51 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #10 H52 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #10 H53 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #11 H61 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #11 H62 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #11 H63 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.5786
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 112.829 109.688 3.141 0.318 1.501
O1 P1 #1 C1 6 25 1 0 104.079 98.288 5.791 0.983 1.394
O1 P1 #1 C4 6 25 1 0 107.453 98.288 9.165 2.402 1.394
O2 P1 #1 C1 32 25 1 0 119.296 107.891 11.405 3.113 1.186
O2 P1 #1 C4 32 25 1 0 114.646 107.891 6.755 1.131 1.186
C1 P1 #1 C4 1 25 1 0 96.759 99.158 -2.399 0.138 1.072
P1 O1 #2 H1 25 6 24 0 113.151 118.533 -5.382 0.400 0.607
C1 O3 #4 H3 1 6 21 0 106.610 106.503 0.107 0.000 0.793
C4 O4 #5 H4 1 6 21 0 107.333 106.503 0.830 0.012 0.793
P1 C1 #6 O3 25 1 6 0 107.449 103.598 3.851 0.371 1.171
P1 C1 #6 C2 25 1 1 0 104.719 112.356 -7.637 1.081 0.803
P1 C1 #6 C5 25 1 1 0 114.756 112.356 2.400 0.100 0.803
O3 C1 #6 C2 6 1 1 0 108.364 108.133 0.231 0.001 0.992
O3 C1 #6 C5 6 1 1 0 108.455 108.133 0.322 0.002 0.992
C2 C1 #6 C5 1 1 1 0 112.803 109.608 3.195 0.186 0.851
C1 C2 #7 C3 1 1 1 0 106.735 109.608 -2.873 0.157 0.851
C1 C2 #7 H21 1 1 5 0 111.757 110.549 1.208 0.020 0.636
C1 C2 #7 H22 1 1 5 0 110.490 110.549 -0.059 0.000 0.636
C3 C2 #7 H21 1 1 5 0 110.188 110.549 -0.361 0.002 0.636
C3 C2 #7 H22 1 1 5 0 109.089 110.549 -1.460 0.030 0.636
H21 C2 #7 H22 5 1 5 0 108.550 108.836 -0.286 0.001 0.516
C2 C3 #8 C4 1 1 1 0 106.585 109.608 -3.023 0.174 0.851
C2 C3 #8 H31 1 1 5 0 109.148 110.549 -1.401 0.028 0.636
C2 C3 #8 H32 1 1 5 0 110.165 110.549 -0.384 0.002 0.636
C4 C3 #8 H31 1 1 5 0 110.516 110.549 -0.033 0.000 0.636
C4 C3 #8 H32 1 1 5 0 111.766 110.549 1.217 0.020 0.636
H31 C3 #8 H32 5 1 5 0 108.628 108.836 -0.208 0.000 0.516
P1 C4 #9 O4 25 1 6 0 106.717 103.598 3.119 0.244 1.171
P1 C4 #9 C3 25 1 1 0 104.688 112.356 -7.668 1.091 0.803
P1 C4 #9 C6 25 1 1 0 115.411 112.356 3.055 0.161 0.803
O4 C4 #9 C3 6 1 1 0 108.687 108.133 0.554 0.007 0.992
O4 C4 #9 C6 6 1 1 0 108.127 108.133 -0.006 0.000 0.992
C3 C4 #9 C6 1 1 1 0 112.885 109.608 3.277 0.196 0.851
C1 C5 #10 H51 1 1 5 0 110.323 110.549 -0.226 0.001 0.636
C1 C5 #10 H52 1 1 5 0 111.355 110.549 0.806 0.009 0.636
C1 C5 #10 H53 1 1 5 0 111.154 110.549 0.605 0.005 0.636
H51 C5 #10 H52 5 1 5 0 107.866 108.836 -0.970 0.011 0.516
H51 C5 #10 H53 5 1 5 0 107.059 108.836 -1.777 0.036 0.516
H52 C5 #10 H53 5 1 5 0 108.932 108.836 0.096 0.000 0.516
C4 C6 #11 H61 1 1 5 0 111.095 110.549 0.546 0.004 0.636
C4 C6 #11 H62 1 1 5 0 110.330 110.549 -0.219 0.001 0.636
C4 C6 #11 H63 1 1 5 0 111.556 110.549 1.007 0.014 0.636
H61 C6 #11 H62 5 1 5 0 107.055 108.836 -1.781 0.036 0.516
H61 C6 #11 H63 5 1 5 0 108.763 108.836 -0.073 0.000 0.516
H62 C6 #11 H63 5 1 5 0 107.881 108.836 -0.955 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 12.4978
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 112.829 3.141 -0.013 -0.030 0.300
O2 P1 #1 O1 32 25 6 0 112.829 3.141 -0.014 -0.033 0.300
O1 P1 #1 C1 6 25 1 0 104.079 5.791 -0.013 -0.055 0.300
C1 P1 #1 O1 1 25 6 0 104.079 5.791 0.007 0.030 0.300
O1 P1 #1 C4 6 25 1 0 107.453 9.165 -0.013 -0.087 0.300
C4 P1 #1 O1 1 25 6 0 107.453 9.165 0.007 0.050 0.300
O2 P1 #1 C1 32 25 1 0 119.296 11.405 -0.014 -0.120 0.300
C1 P1 #1 O2 1 25 32 0 119.296 11.405 0.007 0.059 0.300
O2 P1 #1 C4 32 25 1 0 114.646 6.755 -0.014 -0.071 0.300
C4 P1 #1 O2 1 25 32 0 114.646 6.755 0.007 0.037 0.300
C1 P1 #1 C4 1 25 1 0 96.759 -2.399 0.007 -0.012 0.300
C4 P1 #1 C1 1 25 1 0 96.759 -2.399 0.007 -0.013 0.300
P1 O1 #2 H1 25 6 24 0 113.151 -5.382 -0.013 0.060 0.350
H1 O1 #2 P1 24 6 25 0 113.151 -5.382 -0.001 0.001 0.050
C1 O3 #4 H3 1 6 21 0 106.610 0.107 0.022 0.002 0.256
H3 O3 #4 C1 21 6 1 0 106.610 0.107 0.010 0.000 0.143
C4 O4 #5 H4 1 6 21 0 107.333 0.830 0.019 0.010 0.256
H4 O4 #5 C4 21 6 1 0 107.333 0.830 0.008 0.002 0.143
P1 C1 #6 O3 25 1 6 0 107.449 3.851 0.007 0.033 0.500
O3 C1 #6 P1 6 1 25 0 107.449 3.851 0.022 0.064 0.300
P1 C1 #6 C2 25 1 1 0 104.719 -7.637 0.007 -0.066 0.500
C2 C1 #6 P1 1 1 25 0 104.719 -7.637 0.033 -0.189 0.300
P1 C1 #6 C5 25 1 1 0 114.756 2.400 0.007 0.021 0.500
C5 C1 #6 P1 1 1 25 0 114.756 2.400 0.007 0.013 0.300
O3 C1 #6 C2 6 1 1 0 108.364 0.231 0.022 0.005 0.417
C2 C1 #6 O3 1 1 6 0 108.364 0.231 0.033 0.003 0.173
O3 C1 #6 C5 6 1 1 0 108.455 0.322 0.022 0.007 0.417
C5 C1 #6 O3 1 1 6 0 108.455 0.322 0.007 0.001 0.173
C2 C1 #6 C5 1 1 1 0 112.803 3.195 0.033 0.054 0.206
C5 C1 #6 C2 1 1 1 0 112.803 3.195 0.007 0.011 0.206
C1 C2 #7 C3 1 1 1 0 106.735 -2.873 0.033 -0.049 0.206
C3 C2 #7 C1 1 1 1 0 106.735 -2.873 0.034 -0.051 0.206
C1 C2 #7 H21 1 1 5 0 111.757 1.208 0.033 0.023 0.227
H21 C2 #7 C1 5 1 1 0 111.757 1.208 0.002 0.000 0.070
C1 C2 #7 H22 1 1 5 0 110.490 -0.059 0.033 -0.001 0.227
H22 C2 #7 C1 5 1 1 0 110.490 -0.059 0.003 0.000 0.070
C3 C2 #7 H21 1 1 5 0 110.188 -0.361 0.034 -0.007 0.227
H21 C2 #7 C3 5 1 1 0 110.188 -0.361 0.002 0.000 0.070
C3 C2 #7 H22 1 1 5 0 109.089 -1.460 0.034 -0.028 0.227
H22 C2 #7 C3 5 1 1 0 109.089 -1.460 0.003 -0.001 0.070
H21 C2 #7 H22 5 1 5 0 108.550 -0.286 0.002 0.000 0.115
H22 C2 #7 H21 5 1 5 0 108.550 -0.286 0.003 0.000 0.115
C2 C3 #8 C4 1 1 1 0 106.585 -3.023 0.034 -0.053 0.206
C4 C3 #8 C2 1 1 1 0 106.585 -3.023 0.032 -0.050 0.206
C2 C3 #8 H31 1 1 5 0 109.148 -1.401 0.034 -0.027 0.227
H31 C3 #8 C2 5 1 1 0 109.148 -1.401 0.003 -0.001 0.070
C2 C3 #8 H32 1 1 5 0 110.165 -0.384 0.034 -0.007 0.227
H32 C3 #8 C2 5 1 1 0 110.165 -0.384 0.002 0.000 0.070
C4 C3 #8 H31 1 1 5 0 110.516 -0.033 0.032 -0.001 0.227
H31 C3 #8 C4 5 1 1 0 110.516 -0.033 0.003 0.000 0.070
C4 C3 #8 H32 1 1 5 0 111.766 1.217 0.032 0.022 0.227
H32 C3 #8 C4 5 1 1 0 111.766 1.217 0.002 0.000 0.070
H31 C3 #8 H32 5 1 5 0 108.628 -0.208 0.003 0.000 0.115
H32 C3 #8 H31 5 1 5 0 108.628 -0.208 0.002 0.000 0.115
P1 C4 #9 O4 25 1 6 0 106.717 3.119 0.007 0.028 0.500
O4 C4 #9 P1 6 1 25 0 106.717 3.119 0.019 0.046 0.300
P1 C4 #9 C3 25 1 1 0 104.688 -7.668 0.007 -0.070 0.500
C3 C4 #9 P1 1 1 25 0 104.688 -7.668 0.032 -0.183 0.300
P1 C4 #9 C6 25 1 1 0 115.411 3.055 0.007 0.028 0.500
C6 C4 #9 P1 1 1 25 0 115.411 3.055 0.008 0.018 0.300
O4 C4 #9 C3 6 1 1 0 108.687 0.554 0.019 0.011 0.417
C3 C4 #9 O4 1 1 6 0 108.687 0.554 0.032 0.008 0.173
O4 C4 #9 C6 6 1 1 0 108.127 -0.006 0.019 0.000 0.417
C6 C4 #9 O4 1 1 6 0 108.127 -0.006 0.008 0.000 0.173
C3 C4 #9 C6 1 1 1 0 112.885 3.277 0.032 0.054 0.206
C6 C4 #9 C3 1 1 1 0 112.885 3.277 0.008 0.013 0.206
C1 C5 #10 H51 1 1 5 0 110.323 -0.226 0.007 -0.001 0.227
H51 C5 #10 C1 5 1 1 0 110.323 -0.226 0.002 0.000 0.070
C1 C5 #10 H52 1 1 5 0 111.355 0.806 0.007 0.003 0.227
H52 C5 #10 C1 5 1 1 0 111.355 0.806 0.001 0.000 0.070
C1 C5 #10 H53 1 1 5 0 111.154 0.605 0.007 0.002 0.227
H53 C5 #10 C1 5 1 1 0 111.154 0.605 0.002 0.000 0.070
H51 C5 #10 H52 5 1 5 0 107.866 -0.970 0.002 -0.001 0.115
H52 C5 #10 H51 5 1 5 0 107.866 -0.970 0.001 0.000 0.115
H51 C5 #10 H53 5 1 5 0 107.059 -1.777 0.002 -0.001 0.115
H53 C5 #10 H51 5 1 5 0 107.059 -1.777 0.002 -0.001 0.115
H52 C5 #10 H53 5 1 5 0 108.932 0.096 0.001 0.000 0.115
H53 C5 #10 H52 5 1 5 0 108.932 0.096 0.002 0.000 0.115
C4 C6 #11 H61 1 1 5 0 111.095 0.546 0.008 0.002 0.227
H61 C6 #11 C4 5 1 1 0 111.095 0.546 0.002 0.000 0.070
C4 C6 #11 H62 1 1 5 0 110.330 -0.219 0.008 -0.001 0.227
H62 C6 #11 C4 5 1 1 0 110.330 -0.219 0.002 0.000 0.070
C4 C6 #11 H63 1 1 5 0 111.556 1.007 0.008 0.004 0.227
H63 C6 #11 C4 5 1 1 0 111.556 1.007 0.001 0.000 0.070
H61 C6 #11 H62 5 1 5 0 107.055 -1.781 0.002 -0.001 0.115
H62 C6 #11 H61 5 1 5 0 107.055 -1.781 0.002 -0.001 0.115
H61 C6 #11 H63 5 1 5 0 108.763 -0.073 0.002 0.000 0.115
H63 C6 #11 H61 5 1 5 0 108.763 -0.073 0.001 0.000 0.115
H62 C6 #11 H63 5 1 5 0 107.881 -0.955 0.002 -0.001 0.115
H63 C6 #11 H62 5 1 5 0 107.881 -0.955 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4879
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 C1 #6 O3 #4 H3 25 1 6 21 0 20.681 0.147 0.000 0.000 0.200
P1 C1 #6 C2 #7 C3 25 1 1 1 5 36.681 0.388 0.200 -0.800 1.500
P1 C1 #6 C2 #7 H21 25 1 1 5 0 157.211 0.093 0.000 0.000 0.295
P1 C1 #6 C2 #7 H22 25 1 1 5 0 -81.804 0.086 0.000 0.000 0.295
P1 C1 #6 C5 #10 H51 25 1 1 5 0 -60.580 0.000 0.000 0.000 0.295
P1 C1 #6 C5 #10 H52 25 1 1 5 0 59.161 0.000 0.000 0.000 0.295
P1 C1 #6 C5 #10 H53 25 1 1 5 0 -179.183 0.000 0.000 0.000 0.295
P1 C4 #9 O4 #5 H4 25 1 6 21 0 34.634 0.076 0.000 0.000 0.200
P1 C4 #9 C3 #8 C2 25 1 1 1 5 37.298 0.356 0.200 -0.800 1.500
P1 C4 #9 C3 #8 H31 25 1 1 5 0 -81.183 0.082 0.000 0.000 0.295
P1 C4 #9 C3 #8 H32 25 1 1 5 0 157.710 0.090 0.000 0.000 0.295
P1 C4 #9 C6 #11 H61 25 1 1 5 0 -177.218 0.002 0.000 0.000 0.295
P1 C4 #9 C6 #11 H62 25 1 1 5 0 -58.653 0.000 0.000 0.000 0.295
P1 C4 #9 C6 #11 H63 25 1 1 5 0 61.243 0.000 0.000 0.000 0.295
O1 P1 #1 C1 #6 O3 6 25 1 6 0 -7.883 0.287 0.000 0.000 0.300
O1 P1 #1 C1 #6 C2 6 25 1 1 0 -122.973 0.298 0.000 0.000 0.300
O1 P1 #1 C1 #6 C5 6 25 1 1 0 112.805 0.289 0.000 0.000 0.300
O1 P1 #1 C4 #9 O4 6 25 1 6 0 -151.718 0.137 0.000 0.000 0.300
O1 P1 #1 C4 #9 C3 6 25 1 1 0 93.159 0.175 0.000 0.000 0.300
O1 P1 #1 C4 #9 C6 6 25 1 1 0 -31.564 0.138 0.000 0.000 0.300
O2 P1 #1 O1 #2 H1 32 25 6 24 0 -41.804 -6.561 -5.891 -3.332 0.290
O2 P1 #1 C1 #6 O3 32 25 1 6 0 -134.708 0.258 0.000 0.000 0.300
O2 P1 #1 C1 #6 C2 32 25 1 1 0 110.202 0.458 0.000 0.288 0.218
O2 P1 #1 C1 #6 C5 32 25 1 1 0 -14.021 0.207 0.000 0.288 0.218
O2 P1 #1 C4 #9 O4 32 25 1 6 0 -25.439 0.185 0.000 0.000 0.300
O2 P1 #1 C4 #9 C3 32 25 1 1 0 -140.562 0.277 0.000 0.288 0.218
O2 P1 #1 C4 #9 C6 32 25 1 1 0 94.715 0.422 0.000 0.288 0.218
O3 C1 #6 P1 #1 C4 6 1 25 1 0 102.060 0.239 0.000 0.000 0.300
O3 C1 #6 C2 #7 C3 6 1 1 1 0 -77.768 1.357 -0.688 1.757 0.477
O3 C1 #6 C2 #7 H21 6 1 1 5 0 42.763 -0.020 -0.654 1.072 0.279
O3 C1 #6 C2 #7 H22 6 1 1 5 0 163.747 0.118 -0.654 1.072 0.279
O3 C1 #6 C5 #10 H51 6 1 1 5 0 59.553 0.304 -0.654 1.072 0.279
O3 C1 #6 C5 #10 H52 6 1 1 5 0 179.293 0.000 -0.654 1.072 0.279
O3 C1 #6 C5 #10 H53 6 1 1 5 0 -59.051 0.293 -0.654 1.072 0.279
O4 C4 #9 P1 #1 C1 6 1 25 1 0 101.182 0.233 0.000 0.000 0.300
O4 C4 #9 C3 #8 C2 6 1 1 1 0 -76.441 1.319 -0.688 1.757 0.477
O4 C4 #9 C3 #8 H31 6 1 1 5 0 165.078 0.101 -0.654 1.072 0.279
O4 C4 #9 C3 #8 H32 6 1 1 5 0 43.971 0.001 -0.654 1.072 0.279
O4 C4 #9 C6 #11 H61 6 1 1 5 0 -57.838 0.268 -0.654 1.072 0.279
O4 C4 #9 C6 #11 H62 6 1 1 5 0 60.728 0.329 -0.654 1.072 0.279
O4 C4 #9 C6 #11 H63 6 1 1 5 0 -179.377 0.000 -0.654 1.072 0.279
C1 P1 #1 O1 #2 H1 1 25 6 24 0 -172.567 0.024 0.000 0.000 0.650
C1 P1 #1 C4 #9 C3 1 25 1 1 5 -13.941 0.219 0.000 0.000 0.251
C1 P1 #1 C4 #9 C6 1 25 1 1 0 -138.664 0.091 0.000 -0.207 0.232
C1 C2 #7 C3 #8 C4 1 1 1 1 5 -49.008 -0.102 0.144 -0.547 1.126
C1 C2 #7 C3 #8 H31 1 1 1 5 0 70.367 -0.113 0.639 -0.630 0.264
C1 C2 #7 C3 #8 H32 1 1 1 5 0 -170.443 0.003 0.639 -0.630 0.264
C2 C1 #6 P1 #1 C4 1 1 25 1 5 -13.029 0.223 0.000 0.000 0.251
C2 C1 #6 O3 #4 H3 1 1 6 21 0 133.323 0.352 0.000 0.270 0.237
C2 C1 #6 C5 #10 H51 1 1 1 5 0 179.592 0.000 0.639 -0.630 0.264
C2 C1 #6 C5 #10 H52 1 1 1 5 0 -60.667 -0.003 0.639 -0.630 0.264
C2 C1 #6 C5 #10 H53 1 1 1 5 0 60.989 -0.007 0.639 -0.630 0.264
C2 C3 #8 C4 #9 C6 1 1 1 1 0 163.607 0.114 0.103 0.681 0.332
C3 C2 #7 C1 #6 C5 1 1 1 1 0 162.140 0.134 0.103 0.681 0.332
C3 C4 #9 O4 #5 H4 1 1 6 21 0 147.032 0.217 0.000 0.270 0.237
C3 C4 #9 C6 #11 H61 1 1 1 5 0 62.436 -0.027 0.639 -0.630 0.264
C3 C4 #9 C6 #11 H62 1 1 1 5 0 -178.998 0.000 0.639 -0.630 0.264
C3 C4 #9 C6 #11 H63 1 1 1 5 0 -59.103 0.020 0.639 -0.630 0.264
C4 P1 #1 O1 #2 H1 1 25 6 24 0 85.543 0.250 0.000 0.000 0.650
C4 P1 #1 C1 #6 C5 1 25 1 1 0 -137.252 0.092 0.000 -0.207 0.232
C4 C3 #8 C2 #7 H21 1 1 1 5 0 -170.538 0.003 0.639 -0.630 0.264
C4 C3 #8 C2 #7 H22 1 1 1 5 0 70.389 -0.113 0.639 -0.630 0.264
C5 C1 #6 O3 #4 H3 1 1 6 21 0 -103.906 0.452 0.000 0.270 0.237
C5 C1 #6 C2 #7 H21 1 1 1 5 0 -77.329 -0.159 0.639 -0.630 0.264
C5 C1 #6 C2 #7 H22 1 1 1 5 0 43.655 0.296 0.639 -0.630 0.264
C6 C4 #9 O4 #5 H4 1 1 6 21 0 -90.100 0.389 0.000 0.270 0.237
C6 C4 #9 C3 #8 H31 1 1 1 5 0 45.126 0.267 0.639 -0.630 0.264
C6 C4 #9 C3 #8 H32 1 1 1 5 0 -75.981 -0.153 0.639 -0.630 0.264
H21 C2 #7 C3 #8 H31 5 1 1 5 0 -51.164 -0.593 0.284 -1.386 0.314
H21 C2 #7 C3 #8 H32 5 1 1 5 0 68.026 -0.983 0.284 -1.386 0.314
H22 C2 #7 C3 #8 H31 5 1 1 5 0 -170.237 -0.018 0.284 -1.386 0.314
H22 C2 #7 C3 #8 H32 5 1 1 5 0 -51.047 -0.590 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 2.7165
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
59.075 6.309 25.192 -18.883 56.239 -3.473
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #4 O1 #2 2.657 1.258 2.268 -1.010 48.249 3.558 0.076
O3 #4 O2 #3 3.872 -0.064 0.029 -0.093 30.223 3.590 0.076
O4 #5 O1 #2 3.923 -0.059 0.021 -0.080 32.871 3.558 0.076
O4 #5 O2 #3 2.918 0.340 0.926 -0.585 39.949 3.590 0.076
C1 #6 O4 #5 3.477 -0.043 0.188 -0.231 -13.445 3.771 0.068
C2 #7 O1 #2 3.741 -0.068 0.075 -0.143 0.000 3.771 0.068
C2 #7 O2 #3 3.730 -0.069 0.086 -0.155 0.000 3.795 0.069
C2 #7 O4 #5 3.008 0.423 1.011 -0.588 0.000 3.771 0.068
C3 #8 O1 #2 3.479 -0.043 0.187 -0.230 0.000 3.771 0.068
C3 #8 O2 #3 3.900 -0.067 0.049 -0.115 0.000 3.795 0.069
C3 #8 O3 #4 3.023 0.388 0.958 -0.570 0.000 3.771 0.068
C4 #9 O3 #4 3.499 -0.047 0.174 -0.221 -13.361 3.771 0.068
C5 #10 O1 #2 3.758 -0.068 0.071 -0.139 0.000 3.771 0.068
C5 #10 O2 #3 3.201 0.134 0.552 -0.418 0.000 3.795 0.069
C5 #10 C3 #8 3.831 -0.066 0.096 -0.162 0.000 3.938 0.068
C5 #10 C4 #9 3.987 -0.067 0.058 -0.125 0.000 3.938 0.068
C6 #11 O1 #2 3.062 0.309 0.834 -0.526 0.000 3.771 0.068
C6 #11 O2 #3 3.686 -0.067 0.100 -0.167 0.000 3.795 0.069
C6 #11 C1 #6 4.004 -0.067 0.055 -0.122 0.000 3.938 0.068
C6 #11 C2 #7 3.833 -0.066 0.095 -0.162 0.000 3.938 0.068
H1 #12 C4 #9 3.173 -0.032 0.050 -0.081 10.819 3.276 0.033
H1 #12 C6 #11 3.103 -0.029 0.066 -0.094 0.000 3.276 0.033
H3 #13 P1 #1 2.443 0.731 1.463 -0.732 38.803 3.174 0.067
H3 #13 O1 #2 1.923 0.173 0.364 -0.191 -51.931 2.469 0.019
H3 #13 C2 #7 3.127 -0.030 0.060 -0.090 0.000 3.276 0.033
H3 #13 C3 #8 3.418 -0.031 0.019 -0.050 0.000 3.276 0.033
H3 #13 C4 #9 3.539 -0.028 0.012 -0.040 10.364 3.276 0.033
H3 #13 C5 #10 2.905 0.002 0.147 -0.145 0.000 3.276 0.033
H4 #14 P1 #1 2.509 0.486 1.103 -0.617 37.802 3.174 0.067
H4 #14 O2 #3 2.296 -0.011 0.053 -0.064 -39.638 2.494 0.019
H4 #14 C2 #7 3.562 -0.027 0.011 -0.038 0.000 3.276 0.033
H4 #14 C3 #8 3.199 -0.033 0.045 -0.077 0.000 3.276 0.033
H4 #14 C6 #11 2.793 0.047 0.234 -0.187 0.000 3.276 0.033
H21 #15 P1 #1 3.636 -0.055 0.031 -0.086 0.000 3.449 0.061
H21 #15 O3 #4 2.574 0.354 0.726 -0.371 0.000 3.325 0.035
H21 #15 C4 #9 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028
H21 #15 C5 #10 2.964 0.096 0.295 -0.198 0.000 3.599 0.028
H22 #16 P1 #1 3.053 0.007 0.275 -0.268 0.000 3.449 0.061
H22 #16 O3 #4 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035
H22 #16 O4 #5 2.751 0.109 0.351 -0.242 0.000 3.325 0.035
H22 #16 C4 #9 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H22 #16 C5 #10 2.690 0.456 0.825 -0.369 0.000 3.599 0.028
H31 #17 P1 #1 3.046 0.010 0.283 -0.272 0.000 3.449 0.061
H31 #17 O1 #2 3.344 -0.035 0.033 -0.068 0.000 3.325 0.035
H31 #17 O3 #4 2.770 0.094 0.325 -0.231 0.000 3.325 0.035
H31 #17 O4 #5 3.361 -0.035 0.031 -0.066 0.000 3.325 0.035
H31 #17 C1 #6 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H31 #17 C6 #11 2.701 0.432 0.792 -0.360 0.000 3.599 0.028
H31 #17 H21 #15 2.448 0.073 0.224 -0.152 0.000 2.970 0.022
H31 #17 H22 #16 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H32 #18 P1 #1 3.636 -0.055 0.031 -0.086 0.000 3.449 0.061
H32 #18 O4 #5 2.586 0.331 0.691 -0.360 0.000 3.325 0.035
H32 #18 C1 #6 3.437 -0.026 0.050 -0.076 0.000 3.599 0.028
H32 #18 C6 #11 2.954 0.103 0.306 -0.203 0.000 3.599 0.028
H32 #18 H21 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H32 #18 H22 #16 2.446 0.074 0.227 -0.152 0.000 2.970 0.022
H51 #19 P1 #1 3.028 0.021 0.304 -0.283 0.000 3.449 0.061
H51 #19 O1 #2 3.639 -0.028 0.011 -0.039 0.000 3.325 0.035
H51 #19 O2 #3 3.198 -0.030 0.066 -0.097 0.000 3.368 0.034
H51 #19 O3 #4 2.651 0.222 0.529 -0.307 0.000 3.325 0.035
H51 #19 C2 #7 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H51 #19 H3 #13 2.851 -0.021 0.016 -0.037 0.000 2.792 0.021
H52 #20 P1 #1 3.031 0.019 0.300 -0.281 0.000 3.449 0.061
H52 #20 O2 #3 3.010 -0.004 0.140 -0.143 0.000 3.368 0.034
H52 #20 O3 #4 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035
H52 #20 C2 #7 2.818 0.237 0.511 -0.274 0.000 3.599 0.028
H52 #20 H22 #16 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H53 #21 P1 #1 3.777 -0.048 0.019 -0.067 0.000 3.449 0.061
H53 #21 O3 #4 2.659 0.211 0.511 -0.301 0.000 3.325 0.035
H53 #21 C2 #7 2.818 0.237 0.512 -0.274 0.000 3.599 0.028
H53 #21 H21 #15 2.824 -0.019 0.041 -0.060 0.000 2.970 0.022
H53 #21 H22 #16 2.984 -0.022 0.020 -0.042 0.000 2.970 0.022
H61 #22 P1 #1 3.785 -0.048 0.018 -0.066 0.000 3.449 0.061
H61 #22 O4 #5 2.642 0.235 0.549 -0.314 0.000 3.325 0.035
H61 #22 C3 #8 2.830 0.222 0.489 -0.267 0.000 3.599 0.028
H61 #22 H31 #17 3.022 -0.021 0.017 -0.039 0.000 2.970 0.022
H61 #22 H32 #18 2.822 -0.019 0.041 -0.060 0.000 2.970 0.022
H62 #23 P1 #1 3.026 0.022 0.306 -0.284 0.000 3.449 0.061
H62 #23 O1 #2 3.189 -0.033 0.060 -0.093 0.000 3.325 0.035
H62 #23 O2 #3 3.483 -0.033 0.022 -0.055 0.000 3.368 0.034
H62 #23 O4 #5 2.653 0.219 0.524 -0.305 0.000 3.325 0.035
H62 #23 C3 #8 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H62 #23 H1 #12 2.913 -0.020 0.012 -0.032 0.000 2.792 0.021
H62 #23 H4 #14 2.690 -0.020 0.034 -0.054 0.000 2.792 0.021
H63 #24 P1 #1 3.066 0.001 0.262 -0.261 0.000 3.449 0.061
H63 #24 O1 #2 2.757 0.104 0.343 -0.239 0.000 3.325 0.035
H63 #24 O4 #5 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035
H63 #24 C3 #8 2.810 0.247 0.526 -0.279 0.000 3.599 0.028
H63 #24 H1 #12 2.813 -0.021 0.019 -0.040 0.000 2.792 0.021
H63 #24 H31 #17 2.522 0.035 0.160 -0.125 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-METHYLHYDRAZINIUM TRIFLUOROACETATE (AT 150 DEG.K) 981051408
New Structure Name/Conformational Index: CUVJOS
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR N2 #2 NR+ C3 #3 CR H11 #4 HNR
H21 #5 HNR H12 #6 HNR+ H22 #7 HNR+ H13 #8 HC
H23 #9 HC H33 #10 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 8 N2 #2 34 C3 #3 1 H11 #4 23
H21 #5 23 H12 #6 36 H22 #7 36 H13 #8 5
H23 #9 5 H33 #10 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 H11 #4 0.000
H21 #5 0.000 H12 #6 0.000 H22 #7 0.000 H13 #8 0.000
H23 #9 0.000 H33 #10 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.482 N2 #2 -0.641 C3 #3 0.503 H11 #4 0.360
H21 #5 0.360 H12 #6 0.450 H22 #7 0.450 H13 #8 0.000
H23 #9 0.000 H33 #10 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 97.11218
Bond Stretching 0.80719
Angle Bending 1.87557
Out-of-Plane Bending 0.00000
Stretch-Bend 0.71302
Bond Torsion
Rotatable Bonds 0.04199
Ring Bonds 0.00000
Total Torsion 0.04199
Nonbonded
vdW Repulsion 3.73346
vdW Attraction -2.22553
Net vdW 1.50793
Electrostatic 92.16648
RMS gradient = 2.22E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 8 34 0 1.432 1.386 0.046 0.527 3.775
N1 #1 H11 #4 8 23 0 1.030 1.019 0.011 0.057 6.490
N1 #1 H21 #5 8 23 0 1.030 1.019 0.011 0.056 6.490
N2 #2 C3 #3 34 1 0 1.500 1.480 0.020 0.103 3.844
N2 #2 H12 #6 34 36 0 1.036 1.028 0.008 0.028 6.163
N2 #2 H22 #7 34 36 0 1.037 1.028 0.009 0.035 6.163
C3 #3 H13 #8 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #3 H23 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #3 H33 #10 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.8072
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 34 8 23 0 113.893 109.000 4.893 0.410 0.808
N2 N1 #1 H21 34 8 23 0 114.179 109.000 5.179 0.458 0.808
H11 N1 #1 H21 23 8 23 0 105.062 105.998 -0.936 0.012 0.595
N1 N2 #2 C3 8 34 1 0 109.374 106.399 2.975 0.253 1.330
N1 N2 #2 H12 8 34 36 0 112.770 109.753 3.017 0.155 0.796
N1 N2 #2 H22 8 34 36 0 110.775 109.753 1.022 0.018 0.796
C3 N2 #2 H12 1 34 36 0 109.781 111.206 -1.425 0.026 0.576
C3 N2 #2 H22 1 34 36 0 107.829 111.206 -3.377 0.147 0.576
H12 N2 #2 H22 36 34 36 0 106.163 107.787 -1.624 0.034 0.578
N2 C3 #3 H13 34 1 5 0 108.563 106.224 2.339 0.103 0.872
N2 C3 #3 H23 34 1 5 0 108.483 106.224 2.259 0.096 0.872
N2 C3 #3 H33 34 1 5 0 107.031 106.224 0.807 0.012 0.872
H13 C3 #3 H23 5 1 5 0 111.786 108.836 2.950 0.096 0.516
H13 C3 #3 H33 5 1 5 0 110.424 108.836 1.588 0.028 0.516
H23 C3 #3 H33 5 1 5 0 110.399 108.836 1.563 0.027 0.516
TOTAL ANGLE STRAIN ENERGY = 1.8756
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 34 8 23 0 113.893 4.893 0.046 0.170 0.300
H11 N1 #1 N2 23 8 34 0 113.893 4.893 0.011 0.014 0.100
N2 N1 #1 H21 34 8 23 0 114.179 5.179 0.046 0.180 0.300
H21 N1 #1 N2 23 8 34 0 114.179 5.179 0.011 0.014 0.100
H11 N1 #1 H21 23 8 23 0 105.062 -0.936 0.011 -0.005 0.190
H21 N1 #1 H11 23 8 23 0 105.062 -0.936 0.011 -0.005 0.190
N1 N2 #2 C3 8 34 1 0 109.374 2.975 0.046 0.103 0.300
C3 N2 #2 N1 1 34 8 0 109.374 2.975 0.020 0.044 0.300
N1 N2 #2 H12 8 34 36 0 112.770 3.017 0.046 0.105 0.300
H12 N2 #2 N1 36 34 8 0 112.770 3.017 0.008 0.006 0.100
N1 N2 #2 H22 8 34 36 0 110.775 1.022 0.046 0.035 0.300
H22 N2 #2 N1 36 34 8 0 110.775 1.022 0.009 0.002 0.100
C3 N2 #2 H12 1 34 36 0 109.781 -1.425 0.020 -0.011 0.160
H12 N2 #2 C3 36 34 1 0 109.781 -1.425 0.008 0.000 -0.009
C3 N2 #2 H22 1 34 36 0 107.829 -3.377 0.020 -0.027 0.160
H22 N2 #2 C3 36 34 1 0 107.829 -3.377 0.009 0.001 -0.009
H12 N2 #2 H22 36 34 36 0 106.163 -1.624 0.008 -0.003 0.087
H22 N2 #2 H12 36 34 36 0 106.163 -1.624 0.009 -0.003 0.087
N2 C3 #3 H13 34 1 5 0 108.563 2.339 0.020 0.040 0.342
H13 C3 #3 N2 5 1 34 0 108.563 2.339 0.000 0.000 -0.003
N2 C3 #3 H23 34 1 5 0 108.483 2.259 0.020 0.038 0.342
H23 C3 #3 N2 5 1 34 0 108.483 2.259 0.000 0.000 -0.003
N2 C3 #3 H33 34 1 5 0 107.031 0.807 0.020 0.014 0.342
H33 C3 #3 N2 5 1 34 0 107.031 0.807 -0.001 0.000 -0.003
H13 C3 #3 H23 5 1 5 0 111.786 2.950 0.000 0.000 0.115
H23 C3 #3 H13 5 1 5 0 111.786 2.950 0.000 0.000 0.115
H13 C3 #3 H33 5 1 5 0 110.424 1.588 0.000 0.000 0.115
H33 C3 #3 H13 5 1 5 0 110.424 1.588 -0.001 0.000 0.115
H23 C3 #3 H33 5 1 5 0 110.399 1.563 0.000 0.000 0.115
H33 C3 #3 H23 5 1 5 0 110.399 1.563 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7130
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 H11 H21 #5 34 8 23 23 -51.672 0.000 0.000
N2 N1 H21 H11 #4 34 8 23 23 51.834 0.000 0.000
H11 N1 H21 N2 #2 23 8 23 34 -47.967 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 H13 8 34 1 5 0 -59.551 0.000 0.000 0.000 0.250
N1 N2 #2 C3 #3 H23 8 34 1 5 0 62.121 0.001 0.000 0.000 0.250
N1 N2 #2 C3 #3 H33 8 34 1 5 0 -178.751 0.000 0.000 0.000 0.250
C3 N2 #2 N1 #1 H11 1 34 8 23 0 172.726 0.009 0.000 0.000 0.250
C3 N2 #2 N1 #1 H21 1 34 8 23 0 -66.581 0.007 0.000 0.000 0.250
H11 N1 #1 N2 #2 H12 23 8 34 36 0 -64.818 0.004 0.000 0.000 0.250
H11 N1 #1 N2 #2 H22 23 8 34 36 0 54.006 0.006 0.000 0.000 0.250
H21 N1 #1 N2 #2 H12 23 8 34 36 0 55.875 0.003 0.000 0.000 0.250
H21 N1 #1 N2 #2 H22 23 8 34 36 0 174.699 0.005 0.000 0.000 0.250
H12 N2 #2 C3 #3 H13 36 34 1 5 0 176.224 0.003 0.000 0.000 0.259
H12 N2 #2 C3 #3 H23 36 34 1 5 0 -62.104 0.001 0.000 0.000 0.259
H12 N2 #2 C3 #3 H33 36 34 1 5 0 57.024 0.002 0.000 0.000 0.259
H22 N2 #2 C3 #3 H13 36 34 1 5 0 60.983 0.000 0.000 0.000 0.259
H22 N2 #2 C3 #3 H23 36 34 1 5 0 -177.345 0.001 0.000 0.000 0.259
H22 N2 #2 C3 #3 H33 36 34 1 5 0 -58.217 0.001 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 0.0420
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
93.716 1.508 3.733 -2.226 92.166 0.042
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H11 #4 C3 #3 3.323 -0.033 0.028 -0.060 13.372 3.276 0.033
H21 #5 C3 #3 2.712 0.101 0.326 -0.225 16.326 3.276 0.033
H12 #6 H11 #4 2.469 -0.018 0.044 -0.063 16.014 2.614 0.022
H12 #6 H21 #5 2.424 -0.015 0.056 -0.071 16.311 2.614 0.022
H22 #7 H11 #4 2.381 -0.010 0.069 -0.079 16.596 2.614 0.022
H13 #8 N1 #1 2.622 0.774 1.258 -0.484 0.000 3.667 0.028
H13 #8 H22 #7 2.397 0.024 0.138 -0.114 0.000 2.792 0.021
H23 #9 N1 #1 2.642 0.710 1.172 -0.462 0.000 3.667 0.028
H23 #9 H21 #5 2.525 -0.007 0.074 -0.081 0.000 2.792 0.021
H23 #9 H12 #6 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
H33 #10 N1 #1 3.317 -0.010 0.097 -0.107 0.000 3.667 0.028
H33 #10 H12 #6 2.376 0.032 0.153 -0.121 0.000 2.792 0.021
H33 #10 H22 #7 2.355 0.041 0.169 -0.128 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-ACETYL-4,6-DIMETHOXYBENZOFURAN CALEBERTIN A 981051408
New Structure Name/Conformational Index: CUYRAP
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR O2 #2 O=CR O3 #3 OC=C O4 #4 OC=C
C2 #5 C5A C3 #6 C5B C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 CB C8 #11 C5A C9 #12 C5B
C10 #13 C=OR C11 #14 CR C12 #15 CR C13 #16 CR
H3 #17 HC H5 #18 HC H7 #19 HC H111 #20 HC
H112 #21 HC H121 #22 HC H122 #23 HC H131 #24 HC
H132 #25 HC H114 #26 HC H124 #27 HC H134 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 O2 #2 7 O3 #3 6 O4 #4 6
C2 #5 63 C3 #6 64 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 37 C8 #11 63 C9 #12 64
C10 #13 3 C11 #14 1 C12 #15 1 C13 #16 1
H3 #17 5 H5 #18 5 H7 #19 5 H111 #20 5
H112 #21 5 H121 #22 5 H122 #23 5 H131 #24 5
H132 #25 5 H114 #26 5 H124 #27 5 H134 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000
H3 #17 0.000 H5 #18 0.000 H7 #19 0.000 H111 #20 0.000
H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000
H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.280 O2 #2 -0.570 O3 #3 -0.363 O4 #4 -0.363
C2 #5 0.055 C3 #6 -0.150 C4 #7 0.083 C5 #8 -0.150
C6 #9 0.083 C7 #10 -0.150 C8 #11 0.140 C9 #12 0.000
C10 #13 0.594 C11 #14 0.061 C12 #15 0.280 C13 #16 0.280
H3 #17 0.150 H5 #18 0.150 H7 #19 0.150 H111 #20 0.000
H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000
H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 43.42515
Bond Stretching 2.07418
Angle Bending 14.53572
Out-of-Plane Bending 0.00000
Stretch-Bend -0.54690
Bond Torsion
Rotatable Bonds 0.53776
Ring Bonds 0.00000
Total Torsion 0.53776
Nonbonded
vdW Repulsion 53.13210
vdW Attraction -26.73985
Net vdW 26.39225
Electrostatic 0.43213
RMS gradient = 2.85E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #5 59 63 0 1.369 1.360 0.009 0.036 5.787
O1 #1 C8 #11 59 63 0 1.360 1.360 0.000 0.000 5.787
O2 #2 C10 #13 7 3 0 1.231 1.222 0.009 0.080 12.950
O3 #3 C4 #7 6 37 0 1.368 1.376 -0.008 0.025 5.614
O3 #3 C12 #15 6 1 0 1.422 1.418 0.004 0.007 5.047
O4 #4 C6 #9 6 37 0 1.372 1.376 -0.004 0.007 5.614
O4 #4 C13 #16 6 1 0 1.423 1.418 0.005 0.010 5.047
C2 #5 C3 #6 63 64 0 1.383 1.377 0.006 0.019 7.118
C2 #5 C10 #13 63 3 1 1.449 1.423 0.026 0.261 5.468
C3 #6 C9 #12 64 64 0 1.423 1.418 0.005 0.009 4.313
C3 #6 H3 #17 64 5 0 1.081 1.080 0.001 0.000 5.506
C4 #7 C5 #8 37 37 0 1.406 1.374 0.032 0.386 5.573
C4 #7 C9 #12 37 64 0 1.409 1.379 0.030 0.368 6.161
C5 #8 C6 #9 37 37 0 1.404 1.374 0.030 0.346 5.573
C5 #8 H5 #18 37 5 0 1.087 1.084 0.003 0.002 5.306
C6 #9 C7 #10 37 37 0 1.396 1.374 0.022 0.190 5.573
C7 #10 C8 #11 37 63 0 1.393 1.372 0.021 0.183 6.095
C7 #10 H7 #19 37 5 0 1.081 1.084 -0.003 0.004 5.306
C8 #11 C9 #12 63 64 0 1.386 1.377 0.009 0.043 7.118
C10 #13 C11 #14 3 1 0 1.510 1.492 0.018 0.092 4.190
C11 #14 H111 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #14 H112 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #14 H114 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H121 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H122 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #15 H124 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #16 H131 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C13 #16 H132 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #16 H134 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.0742
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C8 63 59 63 0 107.672 106.313 1.359 0.051 1.273
C4 O3 #3 C12 37 6 1 0 117.044 102.846 14.198 4.280 1.075
C6 O4 #4 C13 37 6 1 0 116.846 102.846 14.000 4.168 1.075
O1 C2 #5 C3 59 63 64 0 109.182 110.108 -0.926 0.020 1.035
O1 C2 #5 C10 59 63 3 1 118.135 117.219 0.916 0.021 1.158
C3 C2 #5 C10 64 63 3 1 132.683 130.065 2.618 0.113 0.766
C2 C3 #6 C9 63 64 64 0 107.221 108.239 -1.018 0.020 0.866
C2 C3 #6 H3 63 64 5 0 126.742 126.170 0.572 0.004 0.501
C9 C3 #6 H3 64 64 5 0 126.037 127.405 -1.368 0.023 0.546
O3 C4 #7 C5 6 37 37 0 125.591 116.495 9.096 1.644 0.968
O3 C4 #7 C9 6 37 64 0 117.094 118.868 -1.774 0.080 1.139
C5 C4 #7 C9 37 37 64 0 117.315 112.567 4.748 0.202 0.423
C4 C5 #8 C6 37 37 37 0 122.053 119.977 2.076 0.062 0.669
C4 C5 #8 H5 37 37 5 0 120.870 120.571 0.299 0.001 0.563
C6 C5 #8 H5 37 37 5 0 117.077 120.571 -3.494 0.154 0.563
O4 C6 #9 C5 6 37 37 0 114.058 116.495 -2.437 0.128 0.968
O4 C6 #9 C7 6 37 37 0 125.205 116.495 8.710 1.512 0.968
C5 C6 #9 C7 37 37 37 0 120.737 119.977 0.760 0.008 0.669
C6 C7 #10 C8 37 37 63 0 116.170 111.243 4.927 0.246 0.478
C6 C7 #10 H7 37 37 5 0 124.062 120.571 3.491 0.147 0.563
C8 C7 #10 H7 63 37 5 0 119.768 121.238 -1.470 0.034 0.702
O1 C8 #11 C7 59 63 37 0 124.975 124.836 0.139 0.000 1.041
O1 C8 #11 C9 59 63 64 0 110.412 110.108 0.304 0.002 1.035
C7 C8 #11 C9 37 63 64 0 124.613 122.881 1.732 0.044 0.679
C3 C9 #12 C4 64 64 37 0 135.373 136.087 -0.714 0.010 0.854
C3 C9 #12 C8 64 64 63 0 105.514 108.239 -2.725 0.144 0.866
C4 C9 #12 C8 37 64 63 0 119.113 117.966 1.147 0.026 0.906
O2 C10 #13 C2 7 3 63 1 123.822 126.456 -2.634 0.160 1.036
O2 C10 #13 C11 7 3 1 0 119.828 124.410 -4.582 0.446 0.938
C2 C10 #13 C11 63 3 1 1 116.350 117.001 -0.651 0.008 0.909
C10 C11 #14 H111 3 1 5 0 110.099 108.385 1.714 0.041 0.650
C10 C11 #14 H112 3 1 5 0 110.097 108.385 1.712 0.041 0.650
C10 C11 #14 H114 3 1 5 0 109.519 108.385 1.134 0.018 0.650
H111 C11 #14 H112 5 1 5 0 110.311 108.836 1.475 0.024 0.516
H111 C11 #14 H114 5 1 5 0 108.386 108.836 -0.450 0.002 0.516
H112 C11 #14 H114 5 1 5 0 108.387 108.836 -0.449 0.002 0.516
O3 C12 #15 H121 6 1 5 0 107.760 108.577 -0.817 0.011 0.781
O3 C12 #15 H122 6 1 5 0 111.133 108.577 2.556 0.110 0.781
O3 C12 #15 H124 6 1 5 0 111.136 108.577 2.559 0.110 0.781
H121 C12 #15 H122 5 1 5 0 107.679 108.836 -1.157 0.015 0.516
H121 C12 #15 H124 5 1 5 0 107.672 108.836 -1.164 0.015 0.516
H122 C12 #15 H124 5 1 5 0 111.269 108.836 2.433 0.066 0.516
O4 C13 #16 H131 6 1 5 0 107.761 108.577 -0.816 0.011 0.781
O4 C13 #16 H132 6 1 5 0 111.116 108.577 2.539 0.108 0.781
O4 C13 #16 H134 6 1 5 0 111.117 108.577 2.540 0.109 0.781
H131 C13 #16 H132 5 1 5 0 107.715 108.836 -1.121 0.014 0.516
H131 C13 #16 H134 5 1 5 0 107.709 108.836 -1.127 0.014 0.516
H132 C13 #16 H134 5 1 5 0 111.236 108.836 2.400 0.064 0.516
TOTAL ANGLE STRAIN ENERGY = 14.5357
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C8 63 59 63 0 107.672 1.359 0.009 0.016 0.497
C8 O1 #1 C2 63 59 63 0 107.672 1.359 0.000 0.000 0.497
C4 O3 #3 C12 37 6 1 0 117.044 14.198 -0.008 -0.104 0.375
C12 O3 #3 C4 1 6 37 0 117.044 14.198 0.004 0.025 0.163
C6 O4 #4 C13 37 6 1 0 116.846 14.000 -0.004 -0.054 0.375
C13 O4 #4 C6 1 6 37 0 116.846 14.000 0.005 0.029 0.163
O1 C2 #5 C3 59 63 64 0 109.182 -0.926 0.009 -0.019 0.852
C3 C2 #5 O1 64 63 59 0 109.182 -0.926 0.006 -0.005 0.332
O1 C2 #5 C10 59 63 3 1 118.135 0.916 0.009 0.006 0.300
C10 C2 #5 O1 3 63 59 1 118.135 0.916 0.026 0.018 0.300
C3 C2 #5 C10 64 63 3 1 132.683 2.618 0.006 0.012 0.300
C10 C2 #5 C3 3 63 64 1 132.683 2.618 0.026 0.052 0.300
C2 C3 #6 C9 63 64 64 0 107.221 -1.018 0.006 -0.003 0.206
C9 C3 #6 C2 64 64 63 0 107.221 -1.018 0.005 0.000 0.030
C2 C3 #6 H3 63 64 5 0 126.742 0.572 0.006 0.003 0.345
H3 C3 #6 C2 5 64 63 0 126.742 0.572 0.001 0.000 0.086
C9 C3 #6 H3 64 64 5 0 126.037 -1.368 0.005 -0.007 0.369
H3 C3 #6 C9 5 64 64 0 126.037 -1.368 0.001 0.000 0.085
O3 C4 #7 C5 6 37 37 0 125.591 9.096 -0.008 -0.147 0.830
C5 C4 #7 O3 37 37 6 0 125.591 9.096 0.032 0.248 0.339
O3 C4 #7 C9 6 37 64 0 117.094 -1.774 -0.008 0.010 0.300
C9 C4 #7 O3 64 37 6 0 117.094 -1.774 0.030 -0.040 0.300
C5 C4 #7 C9 37 37 64 0 117.315 4.748 0.032 -0.087 -0.229
C9 C4 #7 C5 64 37 37 0 117.315 4.748 0.030 -0.081 -0.229
C4 C5 #8 C6 37 37 37 0 122.053 2.076 0.032 -0.069 -0.411
C6 C5 #8 C4 37 37 37 0 122.053 2.076 0.030 -0.065 -0.411
C4 C5 #8 H5 37 37 5 0 120.870 0.299 0.032 0.006 0.250
H5 C5 #8 C4 5 37 37 0 120.870 0.299 0.003 0.001 0.279
C6 C5 #8 H5 37 37 5 0 117.077 -3.494 0.030 -0.066 0.250
H5 C5 #8 C6 5 37 37 0 117.077 -3.494 0.003 -0.006 0.279
O4 C6 #9 C5 6 37 37 0 114.058 -2.437 -0.004 0.021 0.830
C5 C6 #9 O4 37 37 6 0 114.058 -2.437 0.030 -0.063 0.339
O4 C6 #9 C7 6 37 37 0 125.205 8.710 -0.004 -0.074 0.830
C7 C6 #9 O4 37 37 6 0 125.205 8.710 0.022 0.165 0.339
C5 C6 #9 C7 37 37 37 0 120.737 0.760 0.030 -0.024 -0.411
C7 C6 #9 C5 37 37 37 0 120.737 0.760 0.022 -0.017 -0.411
C6 C7 #10 C8 37 37 63 0 116.170 4.927 0.022 -0.048 -0.173
C8 C7 #10 C6 63 37 37 0 116.170 4.927 0.021 -0.055 -0.215
C6 C7 #10 H7 37 37 5 0 124.062 3.491 0.022 0.049 0.250
H7 C7 #10 C6 5 37 37 0 124.062 3.491 -0.003 -0.007 0.279
C8 C7 #10 H7 63 37 5 0 119.768 -1.470 0.021 -0.033 0.434
H7 C7 #10 C8 5 37 63 0 119.768 -1.470 -0.003 0.002 0.216
O1 C8 #11 C7 59 63 37 0 124.975 0.139 0.000 0.000 0.300
C7 C8 #11 O1 37 63 59 0 124.975 0.139 0.021 0.002 0.300
O1 C8 #11 C9 59 63 64 0 110.412 0.304 0.000 0.000 0.852
C9 C8 #11 O1 64 63 59 0 110.412 0.304 0.009 0.002 0.332
C7 C8 #11 C9 37 63 64 0 124.613 1.732 0.021 -0.004 -0.045
C9 C8 #11 C7 64 63 37 0 124.613 1.732 0.009 0.020 0.497
C3 C9 #12 C4 64 64 37 0 135.373 -0.714 0.005 -0.004 0.377
C4 C9 #12 C3 37 64 64 0 135.373 -0.714 0.030 -0.015 0.277
C3 C9 #12 C8 64 64 63 0 105.514 -2.725 0.005 -0.001 0.030
C8 C9 #12 C3 63 64 64 0 105.514 -2.725 0.009 -0.013 0.206
C4 C9 #12 C8 37 64 63 0 119.113 1.147 0.030 0.005 0.059
C8 C9 #12 C4 63 64 37 0 119.113 1.147 0.009 0.008 0.299
O2 C10 #13 C2 7 3 63 2 123.822 -2.634 0.009 -0.019 0.300
C2 C10 #13 O2 63 3 7 2 123.822 -2.634 0.026 -0.052 0.300
O2 C10 #13 C11 7 3 1 0 119.828 -4.582 0.009 -0.092 0.856
C11 C10 #13 O2 1 3 7 0 119.828 -4.582 0.018 -0.032 0.154
C2 C10 #13 C11 63 3 1 2 116.350 -0.651 0.026 -0.013 0.300
C11 C10 #13 C2 1 3 63 2 116.350 -0.651 0.018 -0.009 0.300
C10 C11 #14 H111 3 1 5 0 110.099 1.714 0.018 0.012 0.157
H111 C11 #14 C10 5 1 3 0 110.099 1.714 0.000 0.000 0.115
C10 C11 #14 H112 3 1 5 0 110.097 1.712 0.018 0.012 0.157
H112 C11 #14 C10 5 1 3 0 110.097 1.712 0.000 0.000 0.115
C10 C11 #14 H114 3 1 5 0 109.519 1.134 0.018 0.008 0.157
H114 C11 #14 C10 5 1 3 0 109.519 1.134 0.001 0.000 0.115
H111 C11 #14 H112 5 1 5 0 110.311 1.475 0.000 0.000 0.115
H112 C11 #14 H111 5 1 5 0 110.311 1.475 0.000 0.000 0.115
H111 C11 #14 H114 5 1 5 0 108.386 -0.450 0.000 0.000 0.115
H114 C11 #14 H111 5 1 5 0 108.386 -0.450 0.001 0.000 0.115
H112 C11 #14 H114 5 1 5 0 108.387 -0.449 0.000 0.000 0.115
H114 C11 #14 H112 5 1 5 0 108.387 -0.449 0.001 0.000 0.115
O3 C12 #15 H121 6 1 5 0 107.760 -0.817 0.004 -0.004 0.436
H121 C12 #15 O3 5 1 6 0 107.760 -0.817 0.001 0.000 0.013
O3 C12 #15 H122 6 1 5 0 111.133 2.556 0.004 0.012 0.436
H122 C12 #15 O3 5 1 6 0 111.133 2.556 0.002 0.000 0.013
O3 C12 #15 H124 6 1 5 0 111.136 2.559 0.004 0.012 0.436
H124 C12 #15 O3 5 1 6 0 111.136 2.559 0.002 0.000 0.013
H121 C12 #15 H122 5 1 5 0 107.679 -1.157 0.001 0.000 0.115
H122 C12 #15 H121 5 1 5 0 107.679 -1.157 0.002 -0.001 0.115
H121 C12 #15 H124 5 1 5 0 107.672 -1.164 0.001 0.000 0.115
H124 C12 #15 H121 5 1 5 0 107.672 -1.164 0.002 -0.001 0.115
H122 C12 #15 H124 5 1 5 0 111.269 2.433 0.002 0.001 0.115
H124 C12 #15 H122 5 1 5 0 111.269 2.433 0.002 0.001 0.115
O4 C13 #16 H131 6 1 5 0 107.761 -0.816 0.005 -0.005 0.436
H131 C13 #16 O4 5 1 6 0 107.761 -0.816 0.001 0.000 0.013
O4 C13 #16 H132 6 1 5 0 111.116 2.539 0.005 0.014 0.436
H132 C13 #16 O4 5 1 6 0 111.116 2.539 0.002 0.000 0.013
O4 C13 #16 H134 6 1 5 0 111.117 2.540 0.005 0.014 0.436
H134 C13 #16 O4 5 1 6 0 111.117 2.540 0.002 0.000 0.013
H131 C13 #16 H132 5 1 5 0 107.715 -1.121 0.001 0.000 0.115
H132 C13 #16 H131 5 1 5 0 107.715 -1.121 0.002 -0.001 0.115
H131 C13 #16 H134 5 1 5 0 107.709 -1.127 0.001 0.000 0.115
H134 C13 #16 H131 5 1 5 0 107.709 -1.127 0.002 -0.001 0.115
H132 C13 #16 H134 5 1 5 0 111.236 2.400 0.002 0.001 0.115
H134 C13 #16 H132 5 1 5 0 111.236 2.400 0.002 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.5469
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C3 C10 #13 59 63 64 3 0.000 0.000 0.050
O1 C2 C10 C3 #6 59 63 3 64 0.000 0.000 0.050
C3 C2 C10 O1 #1 64 63 3 59 0.000 0.000 0.050
C2 C3 C9 H3 #17 63 64 64 5 0.000 0.000 0.006
C2 C3 H3 C9 #12 63 64 5 64 0.000 0.000 0.006
C9 C3 H3 C2 #5 64 64 5 63 0.000 0.000 0.006
O3 C4 C5 C9 #12 6 37 37 64 0.000 0.000 0.035
O3 C4 C9 C5 #8 6 37 64 37 0.000 0.000 0.035
C5 C4 C9 O3 #3 37 37 64 6 0.000 0.000 0.035
C4 C5 C6 H5 #18 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
O4 C6 C5 C7 #10 6 37 37 37 0.000 0.000 0.048
O4 C6 C7 C5 #8 6 37 37 37 0.000 0.000 0.048
C5 C6 C7 O4 #4 37 37 37 6 0.000 0.000 0.048
C6 C7 C8 H7 #19 37 37 63 5 0.000 0.000 0.008
C6 C7 H7 C8 #11 37 37 5 63 0.000 0.000 0.008
C8 C7 H7 C6 #9 63 37 5 37 0.000 0.000 0.008
O1 C8 C7 C9 #12 59 63 37 64 0.000 0.000 0.050
O1 C8 C9 C7 #10 59 63 64 37 0.000 0.000 0.050
C7 C8 C9 O1 #1 37 63 64 59 0.000 0.000 0.050
C3 C9 C4 C8 #11 64 64 37 63 0.000 0.000 -0.011
C3 C9 C8 C4 #7 64 64 63 37 0.000 0.000 -0.011
C4 C9 C8 C3 #6 37 64 63 64 0.000 0.000 -0.011
O2 C10 C2 C11 #14 7 3 63 1 0.000 0.000 0.138
O2 C10 C11 C2 #5 7 3 1 63 0.000 0.000 0.138
C2 C10 C11 O2 #2 63 3 1 7 0.000 0.000 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #5 C3 #6 C9 59 63 64 64 0 -0.006 0.000 0.000 7.000 0.000
O1 C2 #5 C3 #6 H3 59 63 64 5 0 179.998 0.000 0.000 7.000 0.000
O1 C2 #5 C10 #13 O2 59 63 3 7 1 0.005 0.000 0.000 2.500 0.000
O1 C2 #5 C10 #13 C11 59 63 3 1 1 -179.995 0.000 0.000 2.500 0.000
O1 C8 #11 C7 #10 C6 59 63 37 37 0 179.996 0.000 0.000 7.000 0.000
O1 C8 #11 C7 #10 H7 59 63 37 5 0 -0.004 0.000 0.000 7.000 0.000
O1 C8 #11 C9 #12 C3 59 63 64 64 0 0.004 0.000 0.000 7.000 0.000
O1 C8 #11 C9 #12 C4 59 63 64 37 0 -179.998 0.000 0.000 7.000 0.000
O2 C10 #13 C2 #5 C3 7 3 63 64 1 179.996 0.000 0.000 2.500 0.000
O2 C10 #13 C11 #14 H111 7 3 1 5 0 -119.084 -0.597 0.659 -1.407 0.308
O2 C10 #13 C11 #14 H112 7 3 1 5 0 119.081 -0.597 0.659 -1.407 0.308
O2 C10 #13 C11 #14 H114 7 3 1 5 0 -0.001 0.967 0.659 -1.407 0.308
O3 C4 #7 C5 #8 C6 6 37 37 37 0 180.000 0.000 0.000 7.000 0.000
O3 C4 #7 C5 #8 H5 6 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
O3 C4 #7 C9 #12 C3 6 37 64 64 0 0.001 0.000 0.000 7.000 0.000
O3 C4 #7 C9 #12 C8 6 37 64 63 0 -179.997 0.000 0.000 7.000 0.000
O4 C6 #9 C5 #8 C4 6 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
O4 C6 #9 C5 #8 H5 6 37 37 5 0 0.003 0.000 0.000 7.000 0.000
O4 C6 #9 C7 #10 C8 6 37 37 63 0 179.996 0.000 0.000 7.000 0.000
O4 C6 #9 C7 #10 H7 6 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
C2 O1 #1 C8 #11 C7 63 59 63 37 0 179.999 0.000 0.000 7.000 0.000
C2 O1 #1 C8 #11 C9 63 59 63 64 0 -0.007 0.000 0.000 7.000 0.000
C2 C3 #6 C9 #12 C4 63 64 64 37 0 -179.996 0.000 0.000 7.000 0.000
C2 C3 #6 C9 #12 C8 63 64 64 63 0 0.001 0.000 0.000 7.000 0.000
C2 C10 #13 C11 #14 H111 63 3 1 5 2 60.916 0.382 0.000 0.500 0.350
C2 C10 #13 C11 #14 H112 63 3 1 5 2 -60.919 0.382 0.000 0.500 0.350
C2 C10 #13 C11 #14 H114 63 3 1 5 2 179.999 0.000 0.000 0.500 0.350
C3 C2 #5 O1 #1 C8 64 63 59 63 0 0.008 0.000 0.000 7.000 0.000
C3 C2 #5 C10 #13 C11 64 63 3 1 1 -0.004 0.000 0.000 2.500 0.000
C3 C9 #12 C4 #7 C5 64 64 37 37 0 180.000 0.000 0.000 7.000 0.000
C3 C9 #12 C8 #11 C7 64 64 63 37 0 179.997 0.000 0.000 7.000 0.000
C4 O3 #3 C12 #15 H121 37 6 1 5 0 -179.999 0.000 0.000 0.000 0.106
C4 O3 #3 C12 #15 H122 37 6 1 5 0 62.246 0.000 0.000 0.000 0.106
C4 O3 #3 C12 #15 H124 37 6 1 5 0 -62.252 0.000 0.000 0.000 0.106
C4 C5 #8 C6 #9 C7 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C4 C9 #12 C3 #6 H3 37 64 64 5 0 0.000 0.000 0.000 7.000 0.000
C4 C9 #12 C8 #11 C7 37 64 63 37 0 -0.005 0.000 0.000 7.000 0.000
C5 C4 #7 O3 #3 C12 37 37 6 1 0 0.001 0.000 0.000 4.382 0.000
C5 C4 #7 C9 #12 C8 37 37 64 63 0 0.002 0.000 0.000 7.000 0.000
C5 C6 #9 O4 #4 C13 37 37 6 1 0 -180.000 0.000 0.000 4.382 0.000
C5 C6 #9 C7 #10 C8 37 37 37 63 0 0.000 0.000 0.000 7.000 0.000
C5 C6 #9 C7 #10 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C6 O4 #4 C13 #16 H131 37 6 1 5 0 179.996 0.000 0.000 0.000 0.106
C6 O4 #4 C13 #16 H132 37 6 1 5 0 -62.215 0.000 0.000 0.000 0.106
C6 O4 #4 C13 #16 H134 37 6 1 5 0 62.214 0.000 0.000 0.000 0.106
C6 C5 #8 C4 #7 C9 37 37 37 64 0 0.001 0.000 0.000 7.000 0.000
C6 C7 #10 C8 #11 C9 37 37 63 64 0 0.004 0.000 0.000 7.000 0.000
C7 C6 #9 O4 #4 C13 37 37 6 1 0 0.004 0.000 0.000 4.382 0.000
C7 C6 #9 C5 #8 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C8 O1 #1 C2 #5 C10 63 59 63 3 0 -179.999 0.000 0.000 7.000 0.000
C8 C9 #12 C3 #6 H3 63 64 64 5 0 179.998 0.000 0.000 7.000 0.000
C9 C3 #6 C2 #5 C10 64 64 63 3 0 -179.998 0.000 0.000 7.000 0.000
C9 C4 #7 O3 #3 C12 64 37 6 1 0 -180.000 0.000 0.000 3.200 0.000
C9 C4 #7 C5 #8 H5 64 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C9 C8 #11 C7 #10 H7 64 63 37 5 0 -179.997 0.000 0.000 7.000 0.000
C10 C2 #5 C3 #6 H3 3 63 64 5 0 0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.5378
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
27.362 26.392 53.132 -26.740 0.432 0.538
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.787 0.475 1.136 -0.661 14.013 3.493 0.076
C2 #5 O3 #3 4.352 -0.048 0.017 -0.065 -1.504 3.936 0.063
C3 #6 O2 #2 3.688 -0.050 0.130 -0.180 5.697 3.916 0.061
C3 #6 O3 #3 3.053 0.611 1.262 -0.651 4.365 3.936 0.063
C4 #7 O1 #1 3.572 -0.029 0.192 -0.222 -1.588 3.916 0.061
C4 #7 O4 #4 3.649 -0.043 0.162 -0.205 -2.013 3.936 0.063
C4 #7 C2 #5 3.658 0.036 0.366 -0.330 0.305 4.193 0.068
C5 #8 O1 #1 4.080 -0.057 0.036 -0.093 3.377 3.916 0.061
C5 #8 C2 #5 4.574 -0.055 0.022 -0.077 -0.592 4.193 0.068
C5 #8 C3 #6 3.803 -0.027 0.230 -0.256 1.454 4.193 0.068
C6 #9 O1 #1 3.658 -0.046 0.144 -0.190 -1.552 3.916 0.061
C6 #9 O3 #3 3.740 -0.055 0.119 -0.175 -1.965 3.936 0.063
C6 #9 C2 #5 4.541 -0.056 0.024 -0.080 0.328 4.193 0.068
C6 #9 C3 #6 4.181 -0.068 0.070 -0.138 -0.971 4.193 0.068
C7 #10 O3 #3 4.230 -0.053 0.025 -0.078 4.218 3.936 0.063
C7 #10 C2 #5 3.551 0.118 0.518 -0.400 -0.571 4.193 0.068
C7 #10 C3 #6 3.589 0.084 0.457 -0.373 1.540 4.193 0.068
C7 #10 C4 #7 2.864 3.103 4.689 -1.586 -1.058 4.193 0.068
C8 #11 O2 #2 4.119 -0.056 0.032 -0.087 -6.357 3.916 0.061
C8 #11 O3 #3 3.637 -0.041 0.169 -0.210 -3.428 3.936 0.063
C8 #11 O4 #4 3.670 -0.047 0.151 -0.198 -3.398 3.936 0.063
C8 #11 C5 #8 2.729 4.969 7.124 -2.155 -1.882 4.193 0.068
C9 #12 O4 #4 4.164 -0.056 0.030 -0.087 0.000 3.936 0.063
C9 #12 C6 #9 2.798 3.911 5.748 -1.837 0.000 4.193 0.068
C10 #13 C8 #11 3.565 0.041 0.371 -0.330 5.730 4.095 0.067
C10 #13 C9 #12 3.694 -0.020 0.242 -0.262 0.000 4.095 0.067
C11 #14 O1 #1 3.769 -0.066 0.062 -0.128 -1.114 3.747 0.067
C11 #14 C3 #6 3.076 0.953 1.775 -0.823 -0.729 4.075 0.067
C11 #14 C9 #12 4.445 -0.054 0.022 -0.075 0.000 4.075 0.067
C12 #15 C3 #6 4.472 -0.052 0.020 -0.072 -3.084 4.075 0.067
C12 #15 C5 #8 2.836 2.505 3.886 -1.381 -3.625 4.075 0.067
C12 #15 C6 #9 4.240 -0.063 0.040 -0.103 1.788 4.075 0.067
C12 #15 C9 #12 3.662 -0.015 0.252 -0.267 0.000 4.075 0.067
C13 #16 C5 #8 3.634 -0.004 0.276 -0.281 -2.839 4.075 0.067
C13 #16 C7 #10 2.822 2.634 4.058 -1.424 -3.642 4.075 0.067
C13 #16 C8 #11 4.209 -0.064 0.044 -0.108 3.056 4.075 0.067
H3 #17 O1 #1 3.288 -0.036 0.035 -0.071 -3.133 3.280 0.036
H3 #17 O3 #3 3.006 -0.012 0.124 -0.136 -5.908 3.325 0.035
H3 #17 C4 #7 3.064 0.123 0.319 -0.196 0.990 3.793 0.025
H3 #17 C8 #11 3.285 0.019 0.145 -0.125 1.568 3.793 0.025
H3 #17 C10 #13 3.019 0.077 0.260 -0.183 7.230 3.633 0.027
H3 #17 C11 #14 2.950 0.106 0.311 -0.204 1.013 3.599 0.028
H5 #18 O3 #3 2.766 0.097 0.331 -0.234 -4.810 3.325 0.035
H5 #18 O4 #4 2.475 0.607 1.085 -0.478 -5.364 3.325 0.035
H5 #18 C7 #10 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #18 C8 #11 3.814 -0.025 0.023 -0.047 1.805 3.793 0.025
H5 #18 C9 #12 3.403 -0.005 0.095 -0.100 0.000 3.793 0.025
H5 #18 C12 #15 2.553 0.857 1.373 -0.516 5.358 3.599 0.028
H5 #18 C13 #16 3.896 -0.023 0.010 -0.033 3.535 3.599 0.028
H7 #19 O1 #1 2.715 0.111 0.359 -0.247 -3.783 3.280 0.036
H7 #19 O4 #4 2.802 0.070 0.285 -0.215 -4.749 3.325 0.035
H7 #19 C2 #5 4.023 -0.022 0.011 -0.033 0.673 3.793 0.025
H7 #19 C4 #7 3.944 -0.023 0.015 -0.038 1.029 3.793 0.025
H7 #19 C5 #8 3.437 -0.009 0.084 -0.093 -1.607 3.793 0.025
H7 #19 C9 #12 3.421 -0.007 0.089 -0.096 0.000 3.793 0.025
H7 #19 C13 #16 2.592 0.722 1.191 -0.469 5.280 3.599 0.028
H111 #20 O2 #2 3.083 -0.029 0.079 -0.108 0.000 3.280 0.036
H111 #20 C2 #5 2.800 0.469 0.819 -0.350 0.000 3.793 0.025
H111 #20 C3 #6 3.052 0.132 0.333 -0.201 0.000 3.793 0.025
H111 #20 H3 #17 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022
H112 #21 O2 #2 3.082 -0.029 0.079 -0.108 0.000 3.280 0.036
H112 #21 C2 #5 2.800 0.469 0.819 -0.350 0.000 3.793 0.025
H112 #21 C3 #6 3.052 0.132 0.333 -0.201 0.000 3.793 0.025
H112 #21 H3 #17 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022
H121 #22 C4 #7 3.281 0.020 0.146 -0.126 0.000 3.793 0.025
H121 #22 C5 #8 3.913 -0.024 0.016 -0.040 0.000 3.793 0.025
H122 #23 C4 #7 2.705 0.706 1.142 -0.436 0.000 3.793 0.025
H122 #23 C5 #8 2.828 0.413 0.742 -0.329 0.000 3.793 0.025
H122 #23 C9 #12 4.022 -0.022 0.012 -0.033 0.000 3.793 0.025
H122 #23 H5 #18 2.357 0.147 0.340 -0.193 0.000 2.970 0.022
H131 #24 C6 #9 3.284 0.020 0.145 -0.126 0.000 3.793 0.025
H131 #24 C7 #10 3.900 -0.024 0.017 -0.041 0.000 3.793 0.025
H132 #25 C5 #8 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025
H132 #25 C6 #9 2.705 0.708 1.145 -0.437 0.000 3.793 0.025
H132 #25 C7 #10 2.814 0.440 0.779 -0.339 0.000 3.793 0.025
H132 #25 H7 #19 2.390 0.116 0.292 -0.177 0.000 2.970 0.022
H114 #26 O2 #2 2.488 0.484 0.917 -0.433 0.000 3.280 0.036
H114 #26 C2 #5 3.431 -0.009 0.086 -0.094 0.000 3.793 0.025
H124 #27 C4 #7 2.705 0.706 1.142 -0.436 0.000 3.793 0.025
H124 #27 C5 #8 2.828 0.413 0.741 -0.329 0.000 3.793 0.025
H124 #27 C9 #12 4.022 -0.022 0.012 -0.033 0.000 3.793 0.025
H124 #27 H5 #18 2.357 0.147 0.340 -0.193 0.000 2.970 0.022
H134 #28 C5 #8 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025
H134 #28 C6 #9 2.705 0.708 1.144 -0.437 0.000 3.793 0.025
H134 #28 C7 #10 2.814 0.440 0.779 -0.339 0.000 3.793 0.025
H134 #28 H7 #19 2.390 0.115 0.292 -0.177 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
CYANAMIDE (AT 108 DEG.K) 981051408
New Structure Name/Conformational Index: CYANAM01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC%N N2 #2 NSP C1 #3 CSP H1 #4 HNC%
H2 #5 HNC%
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 N2 #2 42 C1 #3 4 H1 #4 28
H2 #5 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 H1 #4 0.000
H2 #5 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.966 N2 #2 -0.557 C1 #3 0.683 H1 #4 0.420
H2 #5 0.420
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -36.48458
Bond Stretching 0.06649
Angle Bending 0.16770
Out-of-Plane Bending 0.00000
Stretch-Bend 0.03118
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 0.00314
vdW Attraction -0.02082
Net vdW -0.01768
Electrostatic -36.73227
RMS gradient = 6.60E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #3 43 4 0 1.334 1.341 -0.007 0.028 6.947
N1 #1 H1 #4 43 28 0 1.024 1.028 -0.004 0.007 6.265
N1 #1 H2 #5 43 28 0 1.024 1.028 -0.004 0.007 6.265
N2 #2 C1 #3 42 4 0 1.155 1.160 -0.005 0.025 16.582
TOTAL BOND STRAIN ENERGY = 0.0665
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 H1 4 43 28 0 119.602 122.000 -2.398 0.079 0.616
C1 N1 #1 H2 4 43 28 0 119.602 122.000 -2.398 0.079 0.616
H1 N1 #1 H2 28 43 28 0 112.684 112.596 0.088 0.000 0.477
N1 C1 #3 N2 43 4 42 0 179.095 180.000 -0.905 0.010 0.541
TOTAL ANGLE STRAIN ENERGY = 0.1677
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 H1 4 43 28 0 119.602 -2.398 -0.007 0.013 0.300
H1 N1 #1 C1 28 43 4 0 119.602 -2.398 -0.004 0.002 0.100
C1 N1 #1 H2 4 43 28 0 119.602 -2.398 -0.007 0.013 0.300
H2 N1 #1 C1 28 43 4 0 119.602 -2.398 -0.004 0.002 0.100
H1 N1 #1 H2 28 43 28 0 112.684 0.088 -0.004 0.000 0.150
H2 N1 #1 H1 28 43 28 0 112.684 0.088 -0.004 0.000 0.150
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0312
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H1 H2 #5 4 43 28 28 -28.764 0.000 0.000
C1 N1 H2 H1 #4 4 43 28 28 28.764 0.000 0.000
H1 N1 H2 C1 #3 28 43 28 4 -26.967 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-36.750 -0.018 0.003 -0.021 -36.732 0.000
NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,6-DIAMINO-1-(P-CHLOROPHENYL)-1,2-DIHYDRO-2,2-DIMETHYL-S-T 981051409
New Structure Name/Conformational Index: CYGUAN01
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL N1 #2 NCN+ C1 #3 CR N2 #4 NC=N
C2 #5 CGD N3 #6 N=C C3 #7 CNN+ C4 #8 CR
C5 #9 CR N4 #10 NC=N N5 #11 NCN+ C6 #12 CB
C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB
C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNCN
H8 #25 HNCN H9 #26 HNCN H10 #27 HNN+ H11 #28 HNN+
H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 N1 #2 55 C1 #3 1 N2 #4 40
C2 #5 3 N3 #6 9 C3 #7 57 C4 #8 1
C5 #9 1 N4 #10 40 N5 #11 55 C6 #12 37
C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37
C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28
H8 #25 28 H9 #26 28 H10 #27 36 H11 #28 36
H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 N1 #2 0.500 C1 #3 0.000 N2 #4 0.000
C2 #5 0.000 N3 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 N4 #10 0.000 N5 #11 0.500 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.177 N1 #2 -0.693 C1 #3 0.859 N2 #4 -0.819
C2 #5 0.550 N3 #6 -0.651 C3 #7 0.910 C4 #8 0.000
C5 #9 0.000 N4 #10 -0.850 N5 #11 -0.754 C6 #12 0.349
C7 #13 -0.150 C8 #14 -0.150 C9 #15 0.177 C10 #16 -0.150
C11 #17 -0.150 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.400
H8 #25 0.400 H9 #26 0.400 H10 #27 0.450 H11 #28 0.450
H12 #29 0.150 H13 #30 0.150 H14 #31 0.150 H15 #32 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -254.74395
Bond Stretching 2.92370
Angle Bending 9.96352
Out-of-Plane Bending -0.92139
Stretch-Bend 0.81320
Bond Torsion
Rotatable Bonds 23.93148
Ring Bonds 2.98511
Total Torsion 26.91659
Nonbonded
vdW Repulsion 70.53027
vdW Attraction -38.80778
Net vdW 31.72249
Electrostatic -326.16206
RMS gradient = 3.12E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C9 #15 12 37 0 1.717 1.721 -0.004 0.004 3.378
N1 #2 C1 #3 55 1 0 1.480 1.454 0.026 0.221 4.646
N1 #2 C3 #7 55 57 0 1.333 1.319 0.014 0.098 7.227
N1 #2 C6 #12 55 37 0 1.367 1.352 0.015 0.102 6.615
C1 #3 N2 #4 1 40 0 1.441 1.446 -0.005 0.010 4.922
C1 #3 C4 #8 1 1 0 1.531 1.508 0.023 0.161 4.258
C1 #3 C5 #9 1 1 0 1.533 1.508 0.025 0.187 4.258
N2 #4 C2 #5 40 3 0 1.341 1.370 -0.029 0.401 6.110
N2 #4 H7 #24 40 28 0 1.013 1.018 -0.005 0.013 6.576
C2 #5 N3 #6 3 9 0 1.283 1.290 -0.007 0.037 10.077
C2 #5 N4 #10 3 40 0 1.347 1.370 -0.023 0.254 6.110
N3 #6 C3 #7 9 57 1 1.343 1.345 -0.002 0.002 6.824
C3 #7 N5 #11 57 55 0 1.316 1.319 -0.003 0.006 7.227
C4 #8 H1 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #8 H2 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #8 H3 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #9 H4 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 H5 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #9 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
N4 #10 H8 #25 40 28 0 1.012 1.018 -0.006 0.015 6.576
N4 #10 H9 #26 40 28 0 1.017 1.018 -0.001 0.001 6.576
N5 #11 H10 #27 55 36 0 1.011 1.014 -0.003 0.005 6.744
N5 #11 H11 #28 55 36 0 1.005 1.014 -0.009 0.037 6.744
C6 #12 C7 #13 37 37 0 1.400 1.374 0.026 0.255 5.573
C6 #12 C11 #17 37 37 0 1.403 1.374 0.029 0.322 5.573
C7 #13 C8 #14 37 37 0 1.399 1.374 0.025 0.238 5.573
C7 #13 H12 #29 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #14 C9 #15 37 37 0 1.394 1.374 0.020 0.149 5.573
C8 #14 H13 #30 37 5 0 1.089 1.084 0.005 0.009 5.306
C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.140 5.573
C10 #16 C11 #17 37 37 0 1.398 1.374 0.024 0.218 5.573
C10 #16 H14 #31 37 5 0 1.089 1.084 0.005 0.008 5.306
C11 #17 H15 #32 37 5 0 1.089 1.084 0.005 0.008 5.306
TOTAL BOND STRAIN ENERGY = 2.9237
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 1 55 57 0 120.368 120.606 -0.238 0.001 0.751
C1 N1 #2 C6 1 55 37 0 120.266 117.035 3.231 0.231 1.032
C3 N1 #2 C6 57 55 37 0 119.364 115.816 3.548 0.299 1.110
N1 C1 #3 N2 55 1 40 0 106.349 105.786 0.563 0.009 1.322
N1 C1 #3 C4 55 1 1 0 110.330 107.604 2.726 0.184 1.150
N1 C1 #3 C5 55 1 1 0 112.581 107.604 4.977 0.603 1.150
N2 C1 #3 C4 40 1 1 0 109.082 108.678 0.404 0.004 1.130
N2 C1 #3 C5 40 1 1 0 107.502 108.678 -1.176 0.035 1.130
C4 C1 #3 C5 1 1 1 0 110.805 109.608 1.197 0.027 0.851
C1 N2 #4 C2 1 40 3 0 120.610 118.319 2.291 0.114 1.007
C1 N2 #4 H7 1 40 28 0 115.805 112.374 3.431 0.174 0.689
C2 N2 #4 H7 3 40 28 0 117.019 114.808 2.211 0.074 0.700
N2 C2 #5 N3 40 3 9 0 122.960 128.078 -5.118 0.502 0.844
N2 C2 #5 N4 40 3 40 0 114.085 117.002 -2.917 0.218 1.146
N3 C2 #5 N4 9 3 40 0 122.896 128.078 -5.182 0.515 0.844
C2 N3 #6 C3 3 9 57 1 117.154 115.780 1.374 0.046 1.125
N1 C3 #7 N3 55 57 9 1 123.039 128.143 -5.104 0.579 0.980
N1 C3 #7 N5 55 57 55 0 123.096 126.476 -3.380 0.219 0.855
N3 C3 #7 N5 9 57 55 1 113.864 128.143 -14.279 4.817 0.980
C1 C4 #8 H1 1 1 5 0 111.668 110.549 1.119 0.017 0.636
C1 C4 #8 H2 1 1 5 0 111.418 110.549 0.869 0.010 0.636
C1 C4 #8 H3 1 1 5 0 111.129 110.549 0.580 0.005 0.636
H1 C4 #8 H2 5 1 5 0 107.549 108.836 -1.287 0.019 0.516
H1 C4 #8 H3 5 1 5 0 107.399 108.836 -1.437 0.024 0.516
H2 C4 #8 H3 5 1 5 0 107.463 108.836 -1.373 0.022 0.516
C1 C5 #9 H4 1 1 5 0 112.036 110.549 1.487 0.031 0.636
C1 C5 #9 H5 1 1 5 0 111.026 110.549 0.477 0.003 0.636
C1 C5 #9 H6 1 1 5 0 111.214 110.549 0.665 0.006 0.636
H4 C5 #9 H5 5 1 5 0 107.225 108.836 -1.611 0.030 0.516
H4 C5 #9 H6 5 1 5 0 107.959 108.836 -0.877 0.009 0.516
H5 C5 #9 H6 5 1 5 0 107.152 108.836 -1.683 0.032 0.516
C2 N4 #10 H8 3 40 28 0 118.280 114.808 3.472 0.181 0.700
C2 N4 #10 H9 3 40 28 0 113.927 114.808 -0.881 0.012 0.700
H8 N4 #10 H9 28 40 28 0 111.170 109.160 2.010 0.049 0.560
C3 N5 #11 H10 57 55 36 0 115.255 119.499 -4.244 0.269 0.663
C3 N5 #11 H11 57 55 36 0 124.265 119.499 4.766 0.319 0.663
H10 N5 #11 H11 36 55 36 0 120.478 117.729 2.749 0.058 0.355
N1 C6 #12 C7 55 37 37 0 121.114 120.163 0.951 0.020 1.002
N1 C6 #12 C11 55 37 37 0 119.911 120.163 -0.252 0.001 1.002
C7 C6 #12 C11 37 37 37 0 118.951 119.977 -1.026 0.016 0.669
C6 C7 #13 C8 37 37 37 0 120.477 119.977 0.500 0.004 0.669
C6 C7 #13 H12 37 37 5 0 120.907 120.571 0.336 0.001 0.563
C8 C7 #13 H12 37 37 5 0 118.607 120.571 -1.964 0.048 0.563
C7 C8 #14 C9 37 37 37 0 119.928 119.977 -0.049 0.000 0.669
C7 C8 #14 H13 37 37 5 0 119.937 120.571 -0.634 0.005 0.563
C9 C8 #14 H13 37 37 5 0 120.135 120.571 -0.436 0.002 0.563
CL1 C9 #15 C8 12 37 37 0 119.871 118.495 1.376 0.039 0.950
CL1 C9 #15 C10 12 37 37 0 119.882 118.495 1.387 0.040 0.950
C8 C9 #15 C10 37 37 37 0 120.247 119.977 0.270 0.001 0.669
C9 C10 #16 C11 37 37 37 0 119.753 119.977 -0.224 0.001 0.669
C9 C10 #16 H14 37 37 5 0 120.251 120.571 -0.320 0.001 0.563
C11 C10 #16 H14 37 37 5 0 119.995 120.571 -0.576 0.004 0.563
C6 C11 #17 C10 37 37 37 0 120.638 119.977 0.661 0.006 0.669
C6 C11 #17 H15 37 37 5 0 120.298 120.571 -0.273 0.001 0.563
C10 C11 #17 H15 37 37 5 0 119.056 120.571 -1.515 0.029 0.563
TOTAL ANGLE STRAIN ENERGY = 9.9635
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 1 55 57 0 120.368 -0.238 0.026 -0.003 0.166
C3 N1 #2 C1 57 55 1 0 120.368 -0.238 0.014 -0.002 0.211
C1 N1 #2 C6 1 55 37 0 120.266 3.231 0.026 0.064 0.300
C6 N1 #2 C1 37 55 1 0 120.266 3.231 0.015 0.036 0.300
C3 N1 #2 C6 57 55 37 0 119.364 3.548 0.014 0.037 0.300
C6 N1 #2 C3 37 55 57 0 119.364 3.548 0.015 0.040 0.300
N1 C1 #3 N2 55 1 40 0 106.349 0.563 0.026 0.011 0.300
N2 C1 #3 N1 40 1 55 0 106.349 0.563 -0.005 -0.002 0.300
N1 C1 #3 C4 55 1 1 0 110.330 2.726 0.026 0.054 0.300
C4 C1 #3 N1 1 1 55 0 110.330 2.726 0.023 0.048 0.300
N1 C1 #3 C5 55 1 1 0 112.581 4.977 0.026 0.099 0.300
C5 C1 #3 N1 1 1 55 0 112.581 4.977 0.025 0.095 0.300
N2 C1 #3 C4 40 1 1 0 109.082 0.404 -0.005 -0.002 0.300
C4 C1 #3 N2 1 1 40 0 109.082 0.404 0.023 0.007 0.300
N2 C1 #3 C5 40 1 1 0 107.502 -1.176 -0.005 0.005 0.300
C5 C1 #3 N2 1 1 40 0 107.502 -1.176 0.025 -0.022 0.300
C4 C1 #3 C5 1 1 1 0 110.805 1.197 0.023 0.015 0.206
C5 C1 #3 C4 1 1 1 0 110.805 1.197 0.025 0.016 0.206
C1 N2 #4 C2 1 40 3 0 120.610 2.291 -0.005 -0.009 0.300
C2 N2 #4 C1 3 40 1 0 120.610 2.291 -0.029 -0.051 0.300
C1 N2 #4 H7 1 40 28 0 115.805 3.431 -0.005 -0.011 0.238
H7 N2 #4 C1 28 40 1 0 115.805 3.431 -0.005 -0.004 0.091
C2 N2 #4 H7 3 40 28 0 117.019 2.211 -0.029 -0.037 0.228
H7 N2 #4 C2 28 40 3 0 117.019 2.211 -0.005 -0.003 0.104
N2 C2 #5 N3 40 3 9 0 122.960 -5.118 -0.029 0.098 0.260
N3 C2 #5 N2 9 3 40 0 122.960 -5.118 -0.007 0.062 0.680
N2 C2 #5 N4 40 3 40 0 114.085 -2.917 -0.029 0.104 0.482
N4 C2 #5 N2 40 3 40 0 114.085 -2.917 -0.023 0.083 0.482
N3 C2 #5 N4 9 3 40 0 122.896 -5.182 -0.007 0.062 0.680
N4 C2 #5 N3 40 3 9 0 122.896 -5.182 -0.023 0.080 0.260
C2 N3 #6 C3 3 9 57 2 117.154 1.374 -0.007 -0.007 0.300
C3 N3 #6 C2 57 9 3 2 117.154 1.374 -0.002 -0.002 0.300
N1 C3 #7 N3 55 57 9 1 123.039 -5.104 0.014 -0.054 0.300
N3 C3 #7 N1 9 57 55 1 123.039 -5.104 -0.002 0.008 0.300
N1 C3 #7 N5 55 57 55 0 123.096 -3.380 0.014 -0.015 0.125
N5 C3 #7 N1 55 57 55 0 123.096 -3.380 -0.003 0.004 0.125
N3 C3 #7 N5 9 57 55 1 113.864 -14.279 -0.002 0.023 0.300
N5 C3 #7 N3 55 57 9 1 113.864 -14.279 -0.003 0.038 0.300
C1 C4 #8 H1 1 1 5 0 111.668 1.119 0.023 0.015 0.227
H1 C4 #8 C1 5 1 1 0 111.668 1.119 0.001 0.000 0.070
C1 C4 #8 H2 1 1 5 0 111.418 0.869 0.023 0.012 0.227
H2 C4 #8 C1 5 1 1 0 111.418 0.869 0.003 0.000 0.070
C1 C4 #8 H3 1 1 5 0 111.129 0.580 0.023 0.008 0.227
H3 C4 #8 C1 5 1 1 0 111.129 0.580 0.003 0.000 0.070
H1 C4 #8 H2 5 1 5 0 107.549 -1.287 0.001 0.000 0.115
H2 C4 #8 H1 5 1 5 0 107.549 -1.287 0.003 -0.001 0.115
H1 C4 #8 H3 5 1 5 0 107.399 -1.437 0.001 -0.001 0.115
H3 C4 #8 H1 5 1 5 0 107.399 -1.437 0.003 -0.001 0.115
H2 C4 #8 H3 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
H3 C4 #8 H2 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
C1 C5 #9 H4 1 1 5 0 112.036 1.487 0.025 0.021 0.227
H4 C5 #9 C1 5 1 1 0 112.036 1.487 0.002 0.001 0.070
C1 C5 #9 H5 1 1 5 0 111.026 0.477 0.025 0.007 0.227
H5 C5 #9 C1 5 1 1 0 111.026 0.477 0.004 0.000 0.070
C1 C5 #9 H6 1 1 5 0 111.214 0.665 0.025 0.010 0.227
H6 C5 #9 C1 5 1 1 0 111.214 0.665 0.003 0.000 0.070
H4 C5 #9 H5 5 1 5 0 107.225 -1.611 0.002 -0.001 0.115
H5 C5 #9 H4 5 1 5 0 107.225 -1.611 0.004 -0.002 0.115
H4 C5 #9 H6 5 1 5 0 107.959 -0.877 0.002 -0.001 0.115
H6 C5 #9 H4 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
H5 C5 #9 H6 5 1 5 0 107.152 -1.683 0.004 -0.002 0.115
H6 C5 #9 H5 5 1 5 0 107.152 -1.683 0.003 -0.002 0.115
C2 N4 #10 H8 3 40 28 0 118.280 3.472 -0.023 -0.047 0.228
H8 N4 #10 C2 28 40 3 0 118.280 3.472 -0.006 -0.005 0.104
C2 N4 #10 H9 3 40 28 0 113.927 -0.881 -0.023 0.012 0.228
H9 N4 #10 C2 28 40 3 0 113.927 -0.881 -0.001 0.000 0.104
H8 N4 #10 H9 28 40 28 0 111.170 2.010 -0.006 -0.003 0.094
H9 N4 #10 H8 28 40 28 0 111.170 2.010 -0.001 -0.001 0.094
C3 N5 #11 H10 57 55 36 0 115.255 -4.244 -0.003 0.003 0.080
H10 N5 #11 C3 36 55 57 0 115.255 -4.244 -0.003 0.003 0.093
C3 N5 #11 H11 57 55 36 0 124.265 4.766 -0.003 -0.003 0.080
H11 N5 #11 C3 36 55 57 0 124.265 4.766 -0.009 -0.010 0.093
H10 N5 #11 H11 36 55 36 0 120.478 2.749 -0.003 -0.002 0.106
H11 N5 #11 H10 36 55 36 0 120.478 2.749 -0.009 -0.006 0.106
N1 C6 #12 C7 55 37 37 0 121.114 0.951 0.015 0.011 0.300
C7 C6 #12 N1 37 37 55 0 121.114 0.951 0.026 0.019 0.300
N1 C6 #12 C11 55 37 37 0 119.911 -0.252 0.015 -0.003 0.300
C11 C6 #12 N1 37 37 55 0 119.911 -0.252 0.029 -0.006 0.300
C7 C6 #12 C11 37 37 37 0 118.951 -1.026 0.026 0.027 -0.411
C11 C6 #12 C7 37 37 37 0 118.951 -1.026 0.029 0.031 -0.411
C6 C7 #13 C8 37 37 37 0 120.477 0.500 0.026 -0.013 -0.411
C8 C7 #13 C6 37 37 37 0 120.477 0.500 0.025 -0.013 -0.411
C6 C7 #13 H12 37 37 5 0 120.907 0.336 0.026 0.005 0.250
H12 C7 #13 C6 5 37 37 0 120.907 0.336 0.003 0.001 0.279
C8 C7 #13 H12 37 37 5 0 118.607 -1.964 0.025 -0.031 0.250
H12 C7 #13 C8 5 37 37 0 118.607 -1.964 0.003 -0.004 0.279
C7 C8 #14 C9 37 37 37 0 119.928 -0.049 0.025 0.001 -0.411
C9 C8 #14 C7 37 37 37 0 119.928 -0.049 0.020 0.001 -0.411
C7 C8 #14 H13 37 37 5 0 119.937 -0.634 0.025 -0.010 0.250
H13 C8 #14 C7 5 37 37 0 119.937 -0.634 0.005 -0.002 0.279
C9 C8 #14 H13 37 37 5 0 120.135 -0.436 0.020 -0.005 0.250
H13 C8 #14 C9 5 37 37 0 120.135 -0.436 0.005 -0.001 0.279
CL1 C9 #15 C8 12 37 37 0 119.871 1.376 -0.004 -0.007 0.500
C8 C9 #15 CL1 37 37 12 0 119.871 1.376 0.020 0.020 0.300
CL1 C9 #15 C10 12 37 37 0 119.882 1.387 -0.004 -0.007 0.500
C10 C9 #15 CL1 37 37 12 0 119.882 1.387 0.019 0.020 0.300
C8 C9 #15 C10 37 37 37 0 120.247 0.270 0.020 -0.005 -0.411
C10 C9 #15 C8 37 37 37 0 120.247 0.270 0.019 -0.005 -0.411
C9 C10 #16 C11 37 37 37 0 119.753 -0.224 0.019 0.004 -0.411
C11 C10 #16 C9 37 37 37 0 119.753 -0.224 0.024 0.006 -0.411
C9 C10 #16 H14 37 37 5 0 120.251 -0.320 0.019 -0.004 0.250
H14 C10 #16 C9 5 37 37 0 120.251 -0.320 0.005 -0.001 0.279
C11 C10 #16 H14 37 37 5 0 119.995 -0.576 0.024 -0.009 0.250
H14 C10 #16 C11 5 37 37 0 119.995 -0.576 0.005 -0.002 0.279
C6 C11 #17 C10 37 37 37 0 120.638 0.661 0.029 -0.020 -0.411
C10 C11 #17 C6 37 37 37 0 120.638 0.661 0.024 -0.016 -0.411
C6 C11 #17 H15 37 37 5 0 120.298 -0.273 0.029 -0.005 0.250
H15 C11 #17 C6 5 37 37 0 120.298 -0.273 0.005 -0.001 0.279
C10 C11 #17 H15 37 37 5 0 119.056 -1.515 0.024 -0.023 0.250
H15 C11 #17 C10 5 37 37 0 119.056 -1.515 0.005 -0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8132
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C3 C6 #12 1 55 57 37 -0.370 0.000 0.020
C1 N1 C6 C3 #7 1 55 37 57 0.369 0.000 0.020
C3 N1 C6 C1 #3 57 55 37 1 -0.366 0.000 0.020
C1 N2 C2 H7 #24 1 40 3 28 -26.110 -0.075 -0.005
C1 N2 H7 C2 #5 1 40 28 3 24.880 -0.068 -0.005
C2 N2 H7 C1 #3 3 40 28 1 -25.161 -0.069 -0.005
N2 C2 N3 N4 #10 40 3 9 40 2.487 0.008 0.057
N2 C2 N4 N3 #6 40 3 40 9 -2.285 0.007 0.057
N3 C2 N4 N2 #4 9 3 40 40 2.485 0.008 0.057
N1 C3 N3 N5 #11 55 57 9 55 0.248 0.000 0.080
N1 C3 N5 N3 #6 55 57 55 9 -0.248 0.000 0.080
N3 C3 N5 N1 #2 9 57 55 55 0.227 0.000 0.080
C2 N4 H8 H9 #26 3 40 28 28 41.598 -0.266 -0.007
C2 N4 H9 H8 #25 3 40 28 28 -39.764 -0.243 -0.007
H8 N4 H9 C2 #5 28 40 28 3 38.827 -0.231 -0.007
C3 N5 H10 H11 #28 57 55 36 36 0.336 0.000 0.020
C3 N5 H11 H10 #27 57 55 36 36 -0.368 0.000 0.020
H10 N5 H11 C3 #7 36 55 36 57 0.353 0.000 0.020
N1 C6 C7 C11 #17 55 37 37 37 -1.567 0.002 0.035
N1 C6 C11 C7 #13 55 37 37 37 1.548 0.002 0.035
C7 C6 C11 N1 #2 37 37 37 55 -1.533 0.002 0.035
C6 C7 C8 H12 #29 37 37 37 5 0.945 0.000 0.015
C6 C7 H12 C8 #14 37 37 5 37 -0.949 0.000 0.015
C8 C7 H12 C6 #12 37 37 5 37 0.927 0.000 0.015
C7 C8 C9 H13 #30 37 37 37 5 0.138 0.000 0.015
C7 C8 H13 C9 #15 37 37 5 37 -0.138 0.000 0.015
C9 C8 H13 C7 #13 37 37 5 37 0.139 0.000 0.015
CL1 C9 C8 C10 #16 12 37 37 37 0.314 0.000 0.035
CL1 C9 C10 C8 #14 12 37 37 37 -0.314 0.000 0.035
C8 C9 C10 CL1 #1 37 37 37 12 0.315 0.000 0.035
C9 C10 C11 H14 #31 37 37 37 5 -0.279 0.000 0.015
C9 C10 H14 C11 #17 37 37 5 37 0.280 0.000 0.015
C11 C10 H14 C9 #15 37 37 5 37 -0.280 0.000 0.015
C6 C11 C10 H15 #32 37 37 37 5 0.883 0.000 0.015
C6 C11 H15 C10 #16 37 37 5 37 -0.880 0.000 0.015
C10 C11 H15 C6 #12 37 37 5 37 0.869 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9214
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C9 #15 C8 #14 C7 12 37 37 37 0 -179.905 0.000 0.000 7.000 0.000
CL1 C9 #15 C8 #14 H13 12 37 37 5 0 -0.064 0.000 0.000 7.000 0.000
CL1 C9 #15 C10 #16 C11 12 37 37 37 0 179.828 0.000 0.000 7.000 0.000
CL1 C9 #15 C10 #16 H14 12 37 37 5 0 -0.495 0.001 0.000 7.000 0.000
N1 C1 #3 N2 #4 C2 55 1 40 3 0 34.991 0.093 0.000 0.000 0.250
N1 C1 #3 N2 #4 H7 55 1 40 28 0 -174.273 0.006 0.000 0.000 0.250
N1 C1 #3 C4 #8 H1 55 1 1 5 0 69.866 0.020 0.000 0.000 0.300
N1 C1 #3 C4 #8 H2 55 1 1 5 0 -50.422 0.018 0.000 0.000 0.300
N1 C1 #3 C4 #8 H3 55 1 1 5 0 -170.235 0.019 0.000 0.000 0.300
N1 C1 #3 C5 #9 H4 55 1 1 5 0 -65.600 0.006 0.000 0.000 0.300
N1 C1 #3 C5 #9 H5 55 1 1 5 0 174.543 0.006 0.000 0.000 0.300
N1 C1 #3 C5 #9 H6 55 1 1 5 0 55.326 0.004 0.000 0.000 0.300
N1 C3 #7 N3 #6 C2 55 57 9 3 1 12.941 0.090 0.000 1.800 0.000
N1 C3 #7 N5 #11 H10 55 57 55 36 0 -179.578 0.001 0.273 8.025 0.692
N1 C3 #7 N5 #11 H11 55 57 55 36 0 0.829 0.966 0.273 8.025 0.692
N1 C6 #12 C7 #13 C8 55 37 37 37 0 179.045 0.002 0.000 7.000 0.000
N1 C6 #12 C7 #13 H12 55 37 37 5 0 0.146 0.000 0.000 7.000 0.000
N1 C6 #12 C11 #17 C10 55 37 37 37 0 -179.145 0.002 0.000 7.000 0.000
N1 C6 #12 C11 #17 H15 55 37 37 5 0 1.878 0.008 0.000 7.000 0.000
C1 N1 #2 C3 #7 N3 1 55 57 9 0 2.838 0.025 0.000 10.000 0.000
C1 N1 #2 C3 #7 N5 1 55 57 55 0 -176.866 0.036 -0.428 12.044 0.000
C1 N1 #2 C6 #12 C7 1 55 37 37 0 79.356 4.636 0.000 4.800 0.000
C1 N1 #2 C6 #12 C11 1 55 37 37 0 -102.452 4.577 0.000 4.800 0.000
C1 N2 #4 C2 #5 N3 1 40 3 9 0 -23.973 0.644 0.000 3.900 0.000
C1 N2 #4 C2 #5 N4 1 40 3 40 0 158.751 0.512 0.000 3.900 0.000
N2 C1 #3 N1 #2 C3 40 1 55 57 0 -24.797 0.000 0.000 0.000 0.000
N2 C1 #3 N1 #2 C6 40 1 55 37 0 154.775 0.000 0.000 0.000 0.000
N2 C1 #3 C4 #8 H1 40 1 1 5 0 -173.659 0.008 0.000 0.000 0.300
N2 C1 #3 C4 #8 H2 40 1 1 5 0 66.053 0.007 0.000 0.000 0.300
N2 C1 #3 C4 #8 H3 40 1 1 5 0 -53.760 0.008 0.000 0.000 0.300
N2 C1 #3 C5 #9 H4 40 1 1 5 0 177.605 0.001 0.000 0.000 0.300
N2 C1 #3 C5 #9 H5 40 1 1 5 0 57.749 0.001 0.000 0.000 0.300
N2 C1 #3 C5 #9 H6 40 1 1 5 0 -61.468 0.000 0.000 0.000 0.300
N2 C2 #5 N3 #6 C3 40 3 9 57 0 -2.550 0.032 0.000 16.000 0.000
N2 C2 #5 N4 #10 H8 40 3 40 28 0 -40.441 1.668 0.178 3.149 0.778
N2 C2 #5 N4 #10 H9 40 3 40 28 0 -173.862 0.056 0.178 3.149 0.778
C2 N2 #4 C1 #3 C4 3 40 1 1 0 -83.995 0.086 0.000 0.000 0.250
C2 N2 #4 C1 #3 C5 3 40 1 1 0 155.794 0.088 0.000 0.000 0.250
C2 N3 #6 C3 #7 N5 3 9 57 55 1 -167.330 0.087 0.000 1.800 0.000
N3 C2 #5 N2 #4 H7 9 3 40 28 0 -174.369 0.037 1.496 4.369 -0.417
N3 C2 #5 N4 #10 H8 9 3 40 28 0 142.281 1.501 1.496 4.369 -0.417
N3 C2 #5 N4 #10 H9 9 3 40 28 0 8.860 1.196 1.496 4.369 -0.417
N3 C3 #7 N1 #2 C6 9 57 55 37 0 -176.738 0.032 0.000 10.000 0.000
N3 C3 #7 N5 #11 H10 9 57 55 36 2 0.694 0.001 0.000 4.800 0.000
N3 C3 #7 N5 #11 H11 9 57 55 36 2 -178.899 0.002 0.000 4.800 0.000
C3 N1 #2 C1 #3 C4 57 55 1 1 0 93.369 0.000 0.000 0.000 0.000
C3 N1 #2 C1 #3 C5 57 55 1 1 0 -142.276 0.000 0.000 0.000 0.000
C3 N1 #2 C6 #12 C7 57 55 37 37 0 -101.068 4.623 0.000 4.800 0.000
C3 N1 #2 C6 #12 C11 57 55 37 37 0 77.124 4.562 0.000 4.800 0.000
C3 N3 #6 C2 #5 N4 57 9 3 40 0 174.488 0.148 0.000 16.000 0.000
C4 C1 #3 N1 #2 C6 1 1 55 37 0 -87.060 0.000 0.000 0.000 0.000
C4 C1 #3 N2 #4 H7 1 1 40 28 0 66.741 0.008 0.000 0.000 0.250
C4 C1 #3 C5 #9 H4 1 1 1 5 0 58.493 0.029 0.639 -0.630 0.264
C4 C1 #3 C5 #9 H5 1 1 1 5 0 -61.363 -0.012 0.639 -0.630 0.264
C4 C1 #3 C5 #9 H6 1 1 1 5 0 179.420 0.000 0.639 -0.630 0.264
C5 C1 #3 N1 #2 C6 1 1 55 37 0 37.296 0.000 0.000 0.000 0.000
C5 C1 #3 N2 #4 H7 1 1 40 28 0 -53.470 0.007 0.000 0.000 0.250
C5 C1 #3 C4 #8 H1 1 1 1 5 0 -55.503 0.076 0.639 -0.630 0.264
C5 C1 #3 C4 #8 H2 1 1 1 5 0 -175.792 0.001 0.639 -0.630 0.264
C5 C1 #3 C4 #8 H3 1 1 1 5 0 64.396 -0.051 0.639 -0.630 0.264
N4 C2 #5 N2 #4 H7 40 3 40 28 0 8.355 0.985 0.178 3.149 0.778
N5 C3 #7 N1 #2 C6 55 57 55 37 0 3.558 0.039 0.000 10.000 0.000
C6 C7 #13 C8 #14 C9 37 37 37 37 0 -0.253 0.000 0.000 7.000 0.000
C6 C7 #13 C8 #14 H13 37 37 37 5 0 179.906 0.000 0.000 7.000 0.000
C6 C11 #17 C10 #16 C9 37 37 37 37 0 0.407 0.000 0.000 7.000 0.000
C6 C11 #17 C10 #16 H14 37 37 37 5 0 -179.271 0.001 0.000 7.000 0.000
C7 C6 #12 C11 #17 C10 37 37 37 37 0 -0.914 0.002 0.000 7.000 0.000
C7 C6 #12 C11 #17 H15 37 37 37 5 0 -179.891 0.000 0.000 7.000 0.000
C7 C8 #14 C9 #15 C10 37 37 37 37 0 -0.268 0.000 0.000 7.000 0.000
C8 C7 #13 C6 #12 C11 37 37 37 37 0 0.836 0.001 0.000 7.000 0.000
C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.191 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 H14 37 37 37 5 0 179.868 0.000 0.000 7.000 0.000
C9 C8 #14 C7 #13 H12 37 37 37 5 0 178.671 0.004 0.000 7.000 0.000
C9 C10 #16 C11 #17 H15 37 37 37 5 0 179.396 0.001 0.000 7.000 0.000
C10 C9 #15 C8 #14 H13 37 37 37 5 0 179.572 0.000 0.000 7.000 0.000
C11 C6 #12 C7 #13 H12 37 37 37 5 0 -178.063 0.008 0.000 7.000 0.000
H12 C7 #13 C8 #14 H13 5 37 37 5 0 -1.170 0.003 0.000 7.000 0.000
H14 C10 #16 C11 #17 H15 5 37 37 5 0 -0.281 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 26.9166
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-270.508 31.722 70.530 -38.808 -326.162 23.931
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N1 #2 2.667 2.640 4.075 -1.435 -34.928 3.846 0.068
N3 #6 C1 #3 2.818 1.548 2.620 -1.073 -48.535 3.867 0.069
C3 #7 N2 #4 2.627 3.594 5.352 -1.759 -69.340 3.890 0.070
C4 #8 C2 #5 3.156 0.431 1.023 -0.592 0.000 3.961 0.068
C4 #8 N3 #6 3.535 -0.036 0.213 -0.249 0.000 3.867 0.069
C4 #8 C3 #7 3.286 0.150 0.573 -0.423 0.000 3.914 0.068
C5 #9 C2 #5 3.637 -0.039 0.198 -0.237 0.000 3.961 0.068
C5 #9 N3 #6 4.158 -0.059 0.027 -0.086 0.000 3.867 0.069
C5 #9 C3 #7 3.664 -0.053 0.156 -0.208 0.000 3.914 0.068
N4 #10 N1 #2 4.011 -0.064 0.034 -0.098 48.163 3.791 0.071
N4 #10 C1 #3 3.574 -0.035 0.218 -0.253 -50.155 3.914 0.070
N4 #10 C3 #7 3.507 -0.020 0.255 -0.275 -54.151 3.890 0.070
N4 #10 C4 #8 4.113 -0.064 0.037 -0.101 0.000 3.914 0.070
N5 #11 C1 #3 3.674 -0.064 0.112 -0.176 -43.324 3.819 0.068
N5 #11 N2 #4 3.925 -0.068 0.046 -0.113 51.621 3.791 0.071
N5 #11 C2 #5 3.389 0.016 0.324 -0.308 -30.049 3.846 0.068
C6 #12 CL1 #1 4.521 -0.110 0.044 -0.154 -4.488 4.142 0.136
C6 #12 N2 #4 3.590 0.008 0.308 -0.300 -19.560 4.055 0.068
C6 #12 C2 #5 4.023 -0.066 0.084 -0.150 15.651 4.095 0.067
C6 #12 N3 #6 3.584 -0.006 0.273 -0.278 -15.570 4.015 0.066
C6 #12 C4 #8 3.253 0.411 0.986 -0.575 0.000 4.075 0.067
C6 #12 C5 #9 2.889 2.046 3.274 -1.228 0.000 4.075 0.067
C6 #12 N5 #11 2.724 2.846 4.318 -1.472 -23.639 3.975 0.064
C7 #13 CL1 #1 3.997 -0.130 0.214 -0.344 1.634 4.142 0.136
C7 #13 C1 #3 3.248 0.421 1.001 -0.580 -9.726 4.075 0.067
C7 #13 N2 #4 4.551 -0.049 0.015 -0.064 8.869 4.055 0.068
C7 #13 N3 #6 4.516 -0.047 0.014 -0.061 7.102 4.015 0.066
C7 #13 C3 #7 3.294 0.298 0.807 -0.509 -10.165 4.055 0.066
C7 #13 C4 #8 3.425 0.143 0.555 -0.412 0.000 4.075 0.067
C7 #13 C5 #9 3.656 -0.013 0.257 -0.270 0.000 4.075 0.067
C7 #13 N5 #11 3.512 0.011 0.298 -0.288 10.549 3.975 0.064
C8 #14 N1 #2 3.684 -0.044 0.167 -0.211 6.932 3.975 0.064
C8 #14 C1 #3 4.524 -0.050 0.017 -0.067 -9.351 4.075 0.067
C8 #14 C3 #7 4.516 -0.049 0.016 -0.065 -9.926 4.055 0.066
C8 #14 C5 #9 4.627 -0.045 0.013 -0.058 0.000 4.075 0.067
C8 #14 N5 #11 4.487 -0.045 0.013 -0.058 8.283 3.975 0.064
C9 #15 N1 #2 4.171 -0.059 0.035 -0.094 -9.649 3.975 0.064
C9 #15 C6 #12 2.804 3.831 5.644 -1.812 5.390 4.193 0.068
C10 #16 N1 #2 3.678 -0.043 0.171 -0.213 6.944 3.975 0.064
C10 #16 C1 #3 4.649 -0.044 0.012 -0.056 -9.102 4.075 0.067
C10 #16 C3 #7 4.376 -0.055 0.025 -0.080 -10.239 4.055 0.066
C10 #16 C5 #9 4.424 -0.055 0.023 -0.078 0.000 4.075 0.067
C10 #16 N5 #11 4.252 -0.056 0.027 -0.083 8.736 3.975 0.064
C10 #16 C7 #13 2.793 3.980 5.838 -1.858 1.971 4.193 0.068
C11 #17 CL1 #1 3.995 -0.130 0.216 -0.346 1.635 4.142 0.136
C11 #17 C1 #3 3.420 0.148 0.563 -0.416 -9.244 4.075 0.067
C11 #17 N2 #4 4.328 -0.059 0.029 -0.089 9.319 4.055 0.068
C11 #17 N3 #6 4.323 -0.056 0.025 -0.082 7.416 4.015 0.066
C11 #17 C3 #7 3.098 0.800 1.555 -0.755 -10.796 4.055 0.066
C11 #17 C4 #8 4.487 -0.052 0.019 -0.071 0.000 4.075 0.067
C11 #17 C5 #9 3.395 0.177 0.613 -0.436 0.000 4.075 0.067
C11 #17 N5 #11 3.204 0.334 0.855 -0.521 11.547 3.975 0.064
C11 #17 C8 #14 2.789 4.043 5.920 -1.877 1.974 4.193 0.068
H1 #18 N1 #2 2.827 0.097 0.318 -0.221 0.000 3.409 0.033
H1 #18 N2 #4 3.381 -0.026 0.058 -0.084 0.000 3.563 0.030
H1 #18 C3 #7 3.832 -0.025 0.011 -0.036 0.000 3.563 0.029
H1 #18 C5 #9 2.755 0.331 0.649 -0.317 0.000 3.599 0.028
H1 #18 C6 #12 3.144 0.073 0.239 -0.166 0.000 3.793 0.025
H1 #18 C7 #13 2.910 0.281 0.555 -0.274 0.000 3.793 0.025
H1 #18 C8 #14 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025
H2 #19 N1 #2 2.673 0.271 0.588 -0.317 0.000 3.409 0.033
H2 #19 N2 #4 2.746 0.318 0.640 -0.322 0.000 3.563 0.030
H2 #19 C2 #5 3.003 0.087 0.276 -0.189 0.000 3.633 0.027
H2 #19 N3 #6 3.164 -0.012 0.106 -0.118 0.000 3.489 0.031
H2 #19 C3 #7 3.077 0.025 0.175 -0.149 0.000 3.563 0.029
H2 #19 C5 #9 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H2 #19 C6 #12 3.570 -0.020 0.053 -0.073 0.000 3.793 0.025
H2 #19 C7 #13 3.651 -0.023 0.040 -0.063 0.000 3.793 0.025
H3 #20 N1 #2 3.425 -0.033 0.031 -0.064 0.000 3.409 0.033
H3 #20 N2 #4 2.646 0.526 0.934 -0.408 0.000 3.563 0.030
H3 #20 C2 #5 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027
H3 #20 C5 #9 2.818 0.237 0.511 -0.274 0.000 3.599 0.028
H4 #21 N1 #2 2.840 0.087 0.302 -0.215 0.000 3.409 0.033
H4 #21 N2 #4 3.370 -0.025 0.060 -0.085 0.000 3.563 0.030
H4 #21 C4 #8 2.784 0.284 0.581 -0.296 0.000 3.599 0.028
H4 #21 C6 #12 2.734 0.627 1.035 -0.408 0.000 3.793 0.025
H4 #21 C7 #13 3.161 0.065 0.226 -0.161 0.000 3.793 0.025
H4 #21 C8 #14 3.918 -0.024 0.016 -0.040 0.000 3.793 0.025
H4 #21 C10 #16 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025
H4 #21 C11 #17 3.228 0.037 0.177 -0.140 0.000 3.793 0.025
H4 #21 H1 #18 2.566 0.019 0.131 -0.112 0.000 2.970 0.022
H5 #22 N1 #2 3.454 -0.032 0.028 -0.060 0.000 3.409 0.033
H5 #22 N2 #4 2.647 0.525 0.932 -0.407 0.000 3.563 0.030
H5 #22 C4 #8 2.792 0.272 0.563 -0.291 0.000 3.599 0.028
H5 #22 C6 #12 3.960 -0.023 0.014 -0.037 0.000 3.793 0.025
H5 #22 H1 #18 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H5 #22 H3 #20 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H6 #23 N1 #2 2.751 0.168 0.432 -0.264 0.000 3.409 0.033
H6 #23 N2 #4 2.679 0.449 0.825 -0.377 0.000 3.563 0.030
H6 #23 C2 #5 3.799 -0.026 0.015 -0.041 0.000 3.633 0.027
H6 #23 C3 #7 3.752 -0.026 0.015 -0.041 0.000 3.563 0.029
H6 #23 C4 #8 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H6 #23 C6 #12 3.032 0.148 0.359 -0.210 0.000 3.793 0.025
H6 #23 C11 #17 3.086 0.107 0.295 -0.188 0.000 3.793 0.025
H7 #24 N1 #2 3.272 -0.034 0.022 -0.056 -20.777 3.146 0.036
H7 #24 C4 #8 2.749 0.073 0.280 -0.207 0.000 3.276 0.033
H7 #24 C5 #9 2.621 0.196 0.477 -0.281 0.000 3.276 0.033
H7 #24 N4 #10 2.378 -0.009 0.053 -0.062 -34.878 2.602 0.017
H7 #24 H3 #20 2.552 -0.011 0.065 -0.076 0.000 2.792 0.021
H7 #24 H5 #22 2.431 0.013 0.117 -0.104 0.000 2.792 0.021
H7 #24 H6 #23 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021
H8 #25 N2 #4 2.503 -0.016 0.028 -0.045 -31.964 2.602 0.017
H8 #25 H7 #24 2.240 0.026 0.144 -0.118 23.203 2.614 0.022
H9 #26 N3 #6 2.465 -0.017 0.029 -0.045 -25.786 2.561 0.018
H10 #27 N1 #2 3.201 -0.035 0.029 -0.064 -23.885 3.146 0.036
H10 #27 C2 #5 3.576 -0.027 0.012 -0.039 22.667 3.299 0.033
H10 #27 N3 #6 2.312 -0.005 0.063 -0.069 -30.896 2.561 0.018
H11 #28 N1 #2 2.625 0.092 0.326 -0.234 -29.030 3.146 0.036
H11 #28 C6 #12 2.483 0.690 1.171 -0.481 20.590 3.403 0.031
H11 #28 C7 #13 3.087 -0.012 0.106 -0.118 -7.146 3.403 0.031
H11 #28 C10 #16 3.570 -0.029 0.017 -0.046 -6.193 3.403 0.031
H11 #28 C11 #17 2.779 0.128 0.362 -0.234 -7.924 3.403 0.031
H12 #29 N1 #2 2.675 0.268 0.583 -0.316 -9.499 3.409 0.033
H12 #29 C1 #3 3.270 -0.012 0.093 -0.105 12.882 3.599 0.028
H12 #29 C3 #7 3.458 -0.028 0.042 -0.070 12.919 3.563 0.029
H12 #29 C4 #8 2.963 0.097 0.295 -0.199 0.000 3.599 0.028
H12 #29 C9 #15 3.393 -0.003 0.098 -0.102 1.921 3.793 0.025
H12 #29 C10 #16 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H12 #29 C11 #17 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H12 #29 H1 #18 2.347 0.157 0.355 -0.198 0.000 2.970 0.022
H12 #29 H2 #19 3.005 -0.021 0.019 -0.040 0.000 2.970 0.022
H13 #30 CL1 #1 2.848 0.601 1.187 -0.586 -2.281 3.713 0.053
H13 #30 C6 #12 3.414 -0.006 0.091 -0.098 3.763 3.793 0.025
H13 #30 C10 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #30 C11 #17 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H13 #30 H12 #29 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H14 #31 CL1 #1 2.850 0.596 1.179 -0.583 -2.280 3.713 0.053
H14 #31 C6 #12 3.418 -0.007 0.090 -0.097 3.759 3.793 0.025
H14 #31 C7 #13 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025
H14 #31 C8 #14 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025
H15 #32 N1 #2 2.646 0.317 0.656 -0.339 -9.603 3.409 0.033
H15 #32 C1 #3 3.547 -0.028 0.034 -0.062 11.889 3.599 0.028
H15 #32 C3 #7 3.118 0.013 0.150 -0.137 14.305 3.563 0.029
H15 #32 C5 #9 3.453 -0.026 0.048 -0.074 0.000 3.599 0.028
H15 #32 N5 #11 3.279 -0.031 0.054 -0.084 -11.287 3.409 0.033
H15 #32 C7 #13 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H15 #32 C8 #14 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H15 #32 C9 #15 3.395 -0.003 0.098 -0.101 1.920 3.793 0.025
H15 #32 H6 #23 2.840 -0.020 0.038 -0.058 0.000 2.970 0.022
H15 #32 H14 #31 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-1--(6-METHOXY-2-METHYL-4-PYRIMIDINIUMYL)-SULFANILAMIDE MO 981051409
New Structure Name/Conformational Index: DABHAP
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 17
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N
O9 #9 O2S O10 #10 O2S N11 #11 N=C C12 #12 C=N
C13 #13 C=C C14 #14 C=C N15 #15 N=C C16 #16 C=N
N17 #17 NC=N O18 #18 OC=C C19 #19 CR C20 #20 CR
H2 #21 HC H3 #22 HC H5 #23 HC H6 #24 HC
H7 #25 HNCC H71 #26 HNCC H13 #27 HC H17 #28 HNCN
H19 #29 HC H191 #30 HC H192 #31 HC H20 #32 HC
H201 #33 HC H202 #34 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18
O9 #9 32 O10 #10 32 N11 #11 9 C12 #12 3
C13 #13 2 C14 #14 2 N15 #15 9 C16 #16 3
N17 #17 40 O18 #18 6 C19 #19 1 C20 #20 1
H2 #21 5 H3 #22 5 H5 #23 5 H6 #24 5
H7 #25 28 H71 #26 28 H13 #27 5 H17 #28 28
H19 #29 5 H191 #30 5 H192 #31 5 H20 #32 5
H201 #33 5 H202 #34 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000
O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000
N17 #17 0.000 O18 #18 0.000 C19 #19 0.000 C20 #20 0.000
H2 #21 0.000 H3 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H71 #26 0.000 H13 #27 0.000 H17 #28 0.000
H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000
H201 #33 0.000 H202 #34 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009
C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.497
O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.638 C12 #12 0.486
C13 #13 -0.136 C14 #14 0.248 N15 #15 -0.621 C16 #16 0.439
N17 #17 -0.500 O18 #18 -0.357 C19 #19 0.280 C20 #20 0.061
H2 #21 0.150 H3 #22 0.150 H5 #23 0.150 H6 #24 0.150
H7 #25 0.400 H71 #26 0.400 H13 #27 0.150 H17 #28 0.400
H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000
H201 #33 0.000 H202 #34 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -61.26977
Bond Stretching 2.16523
Angle Bending 16.77990
Out-of-Plane Bending 0.75448
Stretch-Bend 0.36589
Bond Torsion
Rotatable Bonds 5.32201
Ring Bonds 0.93197
Total Torsion 6.25398
Nonbonded
vdW Repulsion 72.14998
vdW Attraction -37.48240
Net vdW 34.66758
Electrostatic -122.25682
RMS gradient = 3.42E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.243 5.573
C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.239 5.573
C1 #1 N7 #7 37 40 0 1.399 1.398 0.001 0.000 6.168
C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.205 5.573
C2 #2 H2 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C3 #3 C4 #4 37 37 0 1.395 1.374 0.021 0.176 5.573
C3 #3 H3 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.195 5.573
C4 #4 S8 #8 37 18 0 1.783 1.770 0.013 0.040 3.281
C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.200 5.573
C5 #5 H5 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 H6 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
N7 #7 H7 #25 40 28 0 1.015 1.018 -0.003 0.003 6.576
N7 #7 H71 #26 40 28 0 1.015 1.018 -0.003 0.004 6.576
S8 #8 O9 #9 18 32 0 1.450 1.450 0.000 0.000 10.748
S8 #8 O10 #10 18 32 0 1.450 1.450 0.000 0.000 10.748
S8 #8 N11 #11 18 9 0 1.619 1.626 -0.007 0.015 4.465
N11 #11 C12 #12 9 3 0 1.295 1.290 0.005 0.020 10.077
C12 #12 C13 #13 3 2 1 1.488 1.468 0.020 0.132 4.565
C12 #12 N17 #17 3 40 0 1.371 1.370 0.001 0.000 6.110
C13 #13 C14 #14 2 2 0 1.346 1.333 0.013 0.104 9.505
C13 #13 H13 #27 2 5 0 1.079 1.083 -0.004 0.007 5.170
C14 #14 N15 #15 2 9 1 1.384 1.360 0.024 0.261 6.385
C14 #14 O18 #18 2 6 0 1.391 1.373 0.018 0.124 5.520
N15 #15 C16 #16 9 3 0 1.301 1.290 0.011 0.083 10.077
C16 #16 N17 #17 3 40 0 1.368 1.370 -0.002 0.002 6.110
C16 #16 C20 #20 3 1 0 1.505 1.492 0.013 0.050 4.190
N17 #17 H17 #28 40 28 0 1.011 1.018 -0.007 0.025 6.576
O18 #18 C19 #19 6 1 0 1.424 1.418 0.006 0.012 5.047
C19 #19 H19 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C19 #19 H191 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C19 #19 H192 #31 1 5 0 1.095 1.093 0.002 0.002 4.766
C20 #20 H20 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
C20 #20 H201 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C20 #20 H202 #34 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.1652
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.874 119.977 -1.103 0.018 0.669
C2 C1 #1 N7 37 37 40 0 120.119 121.633 -1.514 0.053 1.045
C6 C1 #1 N7 37 37 40 0 120.141 121.633 -1.492 0.052 1.045
C1 C2 #2 C3 37 37 37 0 120.845 119.977 0.868 0.011 0.669
C1 C2 #2 H2 37 37 5 0 120.130 120.571 -0.441 0.002 0.563
C3 C2 #2 H2 37 37 5 0 119.026 120.571 -1.545 0.030 0.563
C2 C3 #3 C4 37 37 37 0 119.287 119.977 -0.690 0.007 0.669
C2 C3 #3 H3 37 37 5 0 119.651 120.571 -0.920 0.011 0.563
C4 C3 #3 H3 37 37 5 0 121.055 120.571 0.484 0.003 0.563
C3 C4 #4 C5 37 37 37 0 120.677 119.977 0.700 0.007 0.669
C3 C4 #4 S8 37 37 18 0 120.193 113.991 6.202 0.830 1.029
C5 C4 #4 S8 37 37 18 0 119.130 113.991 5.139 0.574 1.029
C4 C5 #5 C6 37 37 37 0 119.346 119.977 -0.631 0.006 0.669
C4 C5 #5 H5 37 37 5 0 120.742 120.571 0.171 0.000 0.563
C6 C5 #5 H5 37 37 5 0 119.896 120.571 -0.675 0.006 0.563
C1 C6 #6 C5 37 37 37 0 120.776 119.977 0.799 0.009 0.669
C1 C6 #6 H6 37 37 5 0 120.106 120.571 -0.465 0.003 0.563
C5 C6 #6 H6 37 37 5 0 119.117 120.571 -1.454 0.026 0.563
C1 N7 #7 H7 37 40 28 0 114.151 110.288 3.863 0.211 0.662
C1 N7 #7 H71 37 40 28 0 114.242 110.288 3.954 0.221 0.662
H7 N7 #7 H71 28 40 28 0 112.328 109.160 3.168 0.120 0.560
C4 S8 #8 O9 37 18 32 0 107.537 105.280 2.257 0.165 1.497
C4 S8 #8 O10 37 18 32 0 105.429 105.280 0.149 0.001 1.497
C4 S8 #8 N11 37 18 9 0 104.751 102.378 2.373 0.165 1.358
O9 S8 #8 O10 32 18 32 0 120.007 120.924 -0.917 0.029 1.569
O9 S8 #8 N11 32 18 9 0 109.604 109.945 -0.341 0.004 1.583
O10 S8 #8 N11 32 18 9 0 108.411 109.945 -1.534 0.083 1.583
S8 N11 #11 C12 18 9 3 0 124.357 114.743 9.614 2.278 1.205
N11 C12 #12 C13 9 3 2 1 128.660 122.253 6.407 0.714 0.831
N11 C12 #12 N17 9 3 40 0 117.092 128.078 -10.986 2.405 0.844
C13 C12 #12 N17 2 3 40 1 114.245 123.437 -9.192 1.794 0.910
C12 C13 #13 C14 3 2 2 1 117.464 111.297 6.167 0.435 0.545
C12 C13 #13 H13 3 2 5 1 121.936 117.291 4.645 0.223 0.487
C14 C13 #13 H13 2 2 5 0 120.598 121.004 -0.406 0.002 0.535
C13 C14 #14 N15 2 2 9 1 124.884 123.536 1.348 0.038 0.960
C13 C14 #14 O18 2 2 6 0 115.752 121.267 -5.515 0.773 1.117
N15 C14 #14 O18 9 2 6 1 119.364 120.520 -1.156 0.036 1.214
C14 N15 #15 C16 2 9 3 1 117.066 109.856 7.210 1.344 1.242
N15 C16 #16 N17 9 3 40 0 122.775 128.078 -5.303 0.540 0.844
N15 C16 #16 C20 9 3 1 0 118.899 119.788 -0.889 0.017 0.978
N17 C16 #16 C20 40 3 1 0 118.325 118.457 -0.132 0.000 0.979
C12 N17 #17 C16 3 40 3 0 123.554 128.240 -4.686 0.439 0.883
C12 N17 #17 H17 3 40 28 0 116.424 114.808 1.616 0.040 0.700
C16 N17 #17 H17 3 40 28 0 120.021 114.808 5.213 0.402 0.700
C14 O18 #18 C19 2 6 1 0 114.321 103.614 10.707 2.249 0.967
O18 C19 #19 H19 6 1 5 0 111.077 108.577 2.500 0.105 0.781
O18 C19 #19 H191 6 1 5 0 107.811 108.577 -0.766 0.010 0.781
O18 C19 #19 H192 6 1 5 0 111.124 108.577 2.547 0.109 0.781
H19 C19 #19 H191 5 1 5 0 107.824 108.836 -1.012 0.012 0.516
H19 C19 #19 H192 5 1 5 0 110.987 108.836 2.151 0.052 0.516
H191 C19 #19 H192 5 1 5 0 107.851 108.836 -0.985 0.011 0.516
C16 C20 #20 H20 3 1 5 0 110.737 108.385 2.352 0.078 0.650
C16 C20 #20 H201 3 1 5 0 109.487 108.385 1.102 0.017 0.650
C16 C20 #20 H202 3 1 5 0 109.257 108.385 0.872 0.011 0.650
H20 C20 #20 H201 5 1 5 0 109.138 108.836 0.302 0.001 0.516
H20 C20 #20 H202 5 1 5 0 109.160 108.836 0.324 0.001 0.516
H201 C20 #20 H202 5 1 5 0 109.035 108.836 0.199 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 16.7799
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.874 -1.103 0.025 0.029 -0.411
C6 C1 #1 C2 37 37 37 0 118.874 -1.103 0.025 0.029 -0.411
C2 C1 #1 N7 37 37 40 0 120.119 -1.514 0.025 -0.041 0.429
N7 C1 #1 C2 40 37 37 0 120.119 -1.514 0.001 -0.002 0.901
C6 C1 #1 N7 37 37 40 0 120.141 -1.492 0.025 -0.040 0.429
N7 C1 #1 C6 40 37 37 0 120.141 -1.492 0.001 -0.002 0.901
C1 C2 #2 C3 37 37 37 0 120.845 0.868 0.025 -0.023 -0.411
C3 C2 #2 C1 37 37 37 0 120.845 0.868 0.023 -0.021 -0.411
C1 C2 #2 H2 37 37 5 0 120.130 -0.441 0.025 -0.007 0.250
H2 C2 #2 C1 5 37 37 0 120.130 -0.441 0.003 -0.001 0.279
C3 C2 #2 H2 37 37 5 0 119.026 -1.545 0.023 -0.022 0.250
H2 C2 #2 C3 5 37 37 0 119.026 -1.545 0.003 -0.004 0.279
C2 C3 #3 C4 37 37 37 0 119.287 -0.690 0.023 0.016 -0.411
C4 C3 #3 C2 37 37 37 0 119.287 -0.690 0.021 0.015 -0.411
C2 C3 #3 H3 37 37 5 0 119.651 -0.920 0.023 -0.013 0.250
H3 C3 #3 C2 5 37 37 0 119.651 -0.920 0.004 -0.002 0.279
C4 C3 #3 H3 37 37 5 0 121.055 0.484 0.021 0.007 0.250
H3 C3 #3 C4 5 37 37 0 121.055 0.484 0.004 0.001 0.279
C3 C4 #4 C5 37 37 37 0 120.677 0.700 0.021 -0.015 -0.411
C5 C4 #4 C3 37 37 37 0 120.677 0.700 0.023 -0.016 -0.411
C3 C4 #4 S8 37 37 18 0 120.193 6.202 0.021 0.100 0.300
S8 C4 #4 C3 18 37 37 0 120.193 6.202 0.013 0.103 0.500
C5 C4 #4 S8 37 37 18 0 119.130 5.139 0.023 0.087 0.300
S8 C4 #4 C5 18 37 37 0 119.130 5.139 0.013 0.085 0.500
C4 C5 #5 C6 37 37 37 0 119.346 -0.631 0.023 0.015 -0.411
C6 C5 #5 C4 37 37 37 0 119.346 -0.631 0.023 0.015 -0.411
C4 C5 #5 H5 37 37 5 0 120.742 0.171 0.023 0.002 0.250
H5 C5 #5 C4 5 37 37 0 120.742 0.171 0.003 0.000 0.279
C6 C5 #5 H5 37 37 5 0 119.896 -0.675 0.023 -0.010 0.250
H5 C5 #5 C6 5 37 37 0 119.896 -0.675 0.003 -0.002 0.279
C1 C6 #6 C5 37 37 37 0 120.776 0.799 0.025 -0.021 -0.411
C5 C6 #6 C1 37 37 37 0 120.776 0.799 0.023 -0.019 -0.411
C1 C6 #6 H6 37 37 5 0 120.106 -0.465 0.025 -0.007 0.250
H6 C6 #6 C1 5 37 37 0 120.106 -0.465 0.003 -0.001 0.279
C5 C6 #6 H6 37 37 5 0 119.117 -1.454 0.023 -0.021 0.250
H6 C6 #6 C5 5 37 37 0 119.117 -1.454 0.003 -0.003 0.279
C1 N7 #7 H7 37 40 28 0 114.151 3.863 0.001 0.002 0.423
H7 N7 #7 C1 28 40 37 0 114.151 3.863 -0.003 -0.005 0.186
C1 N7 #7 H71 37 40 28 0 114.242 3.954 0.001 0.002 0.423
H71 N7 #7 C1 28 40 37 0 114.242 3.954 -0.003 -0.005 0.186
H7 N7 #7 H71 28 40 28 0 112.328 3.168 -0.003 -0.002 0.094
H71 N7 #7 H7 28 40 28 0 112.328 3.168 -0.003 -0.002 0.094
C4 S8 #8 O9 37 18 32 0 107.537 2.257 0.013 0.023 0.300
O9 S8 #8 C4 32 18 37 0 107.537 2.257 0.000 0.001 0.300
C4 S8 #8 O10 37 18 32 0 105.429 0.149 0.013 0.001 0.300
O10 S8 #8 C4 32 18 37 0 105.429 0.149 0.000 0.000 0.300
C4 S8 #8 N11 37 18 9 0 104.751 2.373 0.013 0.024 0.300
N11 S8 #8 C4 9 18 37 0 104.751 2.373 -0.007 -0.012 0.300
O9 S8 #8 O10 32 18 32 0 120.007 -0.917 0.000 0.000 0.404
O10 S8 #8 O9 32 18 32 0 120.007 -0.917 0.000 0.000 0.404
O9 S8 #8 N11 32 18 9 0 109.604 -0.341 0.000 0.000 0.300
N11 S8 #8 O9 9 18 32 0 109.604 -0.341 -0.007 0.002 0.300
O10 S8 #8 N11 32 18 9 0 108.411 -1.534 0.000 0.001 0.300
N11 S8 #8 O10 9 18 32 0 108.411 -1.534 -0.007 0.008 0.300
S8 N11 #11 C12 18 9 3 0 124.357 9.614 -0.007 -0.082 0.500
C12 N11 #11 S8 3 9 18 0 124.357 9.614 0.005 0.039 0.300
N11 C12 #12 C13 9 3 2 1 128.660 6.407 0.005 0.052 0.610
C13 C12 #12 N11 2 3 9 1 128.660 6.407 0.020 0.075 0.227
N11 C12 #12 N17 9 3 40 0 117.092 -10.986 0.005 -0.100 0.680
N17 C12 #12 N11 40 3 9 0 117.092 -10.986 0.001 -0.004 0.260
C13 C12 #12 N17 2 3 40 1 114.245 -9.192 0.020 -0.142 0.300
N17 C12 #12 C13 40 3 2 1 114.245 -9.192 0.001 -0.004 0.300
C12 C13 #13 C14 3 2 2 2 117.464 6.167 0.020 0.035 0.112
C14 C13 #13 C12 2 2 3 2 117.464 6.167 0.013 0.030 0.155
C12 C13 #13 H13 3 2 5 1 121.936 4.645 0.020 0.063 0.264
H13 C13 #13 C12 5 2 3 1 121.936 4.645 -0.004 -0.008 0.156
C14 C13 #13 H13 2 2 5 0 120.598 -0.406 0.013 -0.003 0.207
H13 C13 #13 C14 5 2 2 0 120.598 -0.406 -0.004 0.001 0.157
C13 C14 #14 N15 2 2 9 2 124.884 1.348 0.013 0.013 0.300
N15 C14 #14 C13 9 2 2 2 124.884 1.348 0.024 0.025 0.300
C13 C14 #14 O18 2 2 6 0 115.752 -5.515 0.013 -0.020 0.118
O18 C14 #14 C13 6 2 2 0 115.752 -5.515 0.018 -0.143 0.576
N15 C14 #14 O18 9 2 6 2 119.364 -1.156 0.024 -0.021 0.300
O18 C14 #14 N15 6 2 9 2 119.364 -1.156 0.018 -0.016 0.300
C14 N15 #15 C16 2 9 3 1 117.066 7.210 0.024 0.133 0.300
C16 N15 #15 C14 3 9 2 1 117.066 7.210 0.011 0.059 0.300
N15 C16 #16 N17 9 3 40 0 122.775 -5.303 0.011 -0.098 0.680
N17 C16 #16 N15 40 3 9 0 122.775 -5.303 -0.002 0.008 0.260
N15 C16 #16 C20 9 3 1 0 118.899 -0.889 0.011 -0.007 0.300
C20 C16 #16 N15 1 3 9 0 118.899 -0.889 0.013 -0.009 0.300
N17 C16 #16 C20 40 3 1 0 118.325 -0.132 -0.002 0.000 0.300
C20 C16 #16 N17 1 3 40 0 118.325 -0.132 0.013 -0.001 0.300
C12 N17 #17 C16 3 40 3 0 123.554 -4.686 0.001 -0.002 0.300
C16 N17 #17 C12 3 40 3 0 123.554 -4.686 -0.002 0.008 0.300
C12 N17 #17 H17 3 40 28 0 116.424 1.616 0.001 0.000 0.228
H17 N17 #17 C12 28 40 3 0 116.424 1.616 -0.007 -0.003 0.104
C16 N17 #17 H17 3 40 28 0 120.021 5.213 -0.002 -0.007 0.228
H17 N17 #17 C16 28 40 3 0 120.021 5.213 -0.007 -0.010 0.104
C14 O18 #18 C19 2 6 1 0 114.321 10.707 0.018 0.181 0.375
C19 O18 #18 C14 1 6 2 0 114.321 10.707 0.006 0.024 0.157
O18 C19 #19 H19 6 1 5 0 111.077 2.500 0.006 0.016 0.436
H19 C19 #19 O18 5 1 6 0 111.077 2.500 0.002 0.000 0.013
O18 C19 #19 H191 6 1 5 0 107.811 -0.766 0.006 -0.005 0.436
H191 C19 #19 O18 5 1 6 0 107.811 -0.766 0.001 0.000 0.013
O18 C19 #19 H192 6 1 5 0 111.124 2.547 0.006 0.016 0.436
H192 C19 #19 O18 5 1 6 0 111.124 2.547 0.002 0.000 0.013
H19 C19 #19 H191 5 1 5 0 107.824 -1.012 0.002 -0.001 0.115
H191 C19 #19 H19 5 1 5 0 107.824 -1.012 0.001 0.000 0.115
H19 C19 #19 H192 5 1 5 0 110.987 2.151 0.002 0.001 0.115
H192 C19 #19 H19 5 1 5 0 110.987 2.151 0.002 0.001 0.115
H191 C19 #19 H192 5 1 5 0 107.851 -0.985 0.001 0.000 0.115
H192 C19 #19 H191 5 1 5 0 107.851 -0.985 0.002 -0.001 0.115
C16 C20 #20 H20 3 1 5 0 110.737 2.352 0.013 0.012 0.157
H20 C20 #20 C16 5 1 3 0 110.737 2.352 0.000 0.000 0.115
C16 C20 #20 H201 3 1 5 0 109.487 1.102 0.013 0.006 0.157
H201 C20 #20 C16 5 1 3 0 109.487 1.102 0.001 0.000 0.115
C16 C20 #20 H202 3 1 5 0 109.257 0.872 0.013 0.004 0.157
H202 C20 #20 C16 5 1 3 0 109.257 0.872 0.001 0.000 0.115
H20 C20 #20 H201 5 1 5 0 109.138 0.302 0.000 0.000 0.115
H201 C20 #20 H20 5 1 5 0 109.138 0.302 0.001 0.000 0.115
H20 C20 #20 H202 5 1 5 0 109.160 0.324 0.000 0.000 0.115
H202 C20 #20 H20 5 1 5 0 109.160 0.324 0.001 0.000 0.115
H201 C20 #20 H202 5 1 5 0 109.035 0.199 0.001 0.000 0.115
H202 C20 #20 H201 5 1 5 0 109.035 0.199 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3659
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N7 #7 37 37 37 40 9.182 0.085 0.046
C2 C1 N7 C6 #6 37 37 40 37 -9.296 0.087 0.046
C6 C1 N7 C2 #2 37 37 40 37 9.299 0.087 0.046
C1 C2 C3 H2 #21 37 37 37 5 -0.064 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 0.064 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 -0.063 0.000 0.015
C2 C3 C4 H3 #22 37 37 37 5 -0.803 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.806 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 -0.817 0.000 0.015
C3 C4 C5 S8 #8 37 37 37 18 0.000 0.000 0.035
C3 C4 S8 C5 #5 37 37 18 37 0.000 0.000 0.035
C5 C4 S8 C3 #3 37 37 18 37 0.000 0.000 0.035
C4 C5 C6 H5 #23 37 37 37 5 -1.238 0.001 0.015
C4 C5 H5 C6 #6 37 37 5 37 1.256 0.001 0.015
C6 C5 H5 C4 #4 37 37 5 37 -1.245 0.001 0.015
C1 C6 C5 H6 #24 37 37 37 5 0.202 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 -0.200 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 0.198 0.000 0.015
C1 N7 H7 H71 #26 37 40 28 28 43.330 0.165 0.004
C1 N7 H71 H7 #25 37 40 28 28 -43.368 0.165 0.004
H7 N7 H71 C1 #1 28 40 28 37 42.600 0.159 0.004
N11 C12 C13 N17 #17 9 3 2 40 -0.599 0.001 0.130
N11 C12 N17 C13 #13 9 3 40 2 0.526 0.001 0.130
C13 C12 N17 N11 #11 2 3 40 9 -0.513 0.001 0.130
C12 C13 C14 H13 #27 3 2 2 5 -0.474 0.000 0.012
C12 C13 H13 C14 #14 3 2 5 2 0.496 0.000 0.012
C14 C13 H13 C12 #12 2 2 5 3 -0.489 0.000 0.012
C13 C14 N15 O18 #18 2 2 9 6 0.000 0.000 0.020
C13 C14 O18 N15 #15 2 2 6 9 0.000 0.000 0.020
N15 C14 O18 C13 #13 9 2 6 2 0.000 0.000 0.020
N15 C16 N17 C20 #20 9 3 40 1 0.432 0.001 0.130
N15 C16 C20 N17 #17 9 3 1 40 -0.415 0.000 0.130
N17 C16 C20 N15 #15 40 3 1 9 0.413 0.000 0.130
C12 N17 C16 H17 #28 3 40 3 28 0.431 0.000 -0.005
C12 N17 H17 C16 #16 3 40 28 3 -0.401 0.000 -0.005
C16 N17 H17 C12 #12 3 40 28 3 0.415 0.000 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7545
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.922 0.008 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.002 0.002 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -2.008 0.009 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.420 0.001 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 4.955 0.052 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 -174.812 0.057 0.000 7.000 0.000
C2 C1 #1 N7 #7 H7 37 37 40 28 0 -29.644 3.020 0.715 2.628 3.355
C2 C1 #1 N7 #7 H71 37 37 40 28 0 -160.832 1.079 0.715 2.628 3.355
C2 C3 #3 C4 #4 C5 37 37 37 37 0 1.116 0.003 0.000 7.000 0.000
C2 C3 #3 C4 #4 S8 37 37 37 18 0 -178.830 0.003 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 -4.914 0.051 0.000 7.000 0.000
C3 C2 #2 C1 #1 N7 37 37 37 40 0 -174.283 0.069 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -1.073 0.002 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 177.487 0.013 0.000 7.000 0.000
C3 C4 #4 S8 #8 O9 37 37 18 32 0 13.819 -0.759 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 O10 37 37 18 32 0 -115.328 -1.439 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 N11 37 37 18 9 0 130.375 -0.975 0.000 -1.200 -0.300
C4 C3 #3 C2 #2 H2 37 37 37 5 0 -178.005 0.008 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 177.761 0.011 0.000 7.000 0.000
C4 S8 #8 N11 #11 C12 37 18 9 3 0 -69.490 0.000 0.000 0.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -177.947 0.009 0.000 7.000 0.000
C5 C4 #4 S8 #8 O9 37 37 18 32 0 -166.128 -0.135 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 O10 37 37 18 32 0 64.726 -0.922 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 N11 37 37 18 9 0 -49.571 -0.717 0.000 -1.200 -0.300
C5 C6 #6 C1 #1 N7 37 37 37 40 0 174.321 0.069 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 175.012 0.053 0.000 7.000 0.000
C6 C1 #1 N7 #7 H7 37 37 40 28 0 161.122 1.049 0.715 2.628 3.355
C6 C1 #1 N7 #7 H71 37 37 40 28 0 29.935 3.005 0.715 2.628 3.355
C6 C5 #5 C4 #4 S8 37 37 37 18 0 178.873 0.003 0.000 7.000 0.000
N7 C1 #1 C2 #2 H2 40 37 37 5 0 5.643 0.068 0.000 7.000 0.000
N7 C1 #1 C6 #6 H6 40 37 37 5 0 -5.445 0.063 0.000 7.000 0.000
S8 C4 #4 C3 #3 H3 18 37 37 5 0 2.107 0.009 0.000 7.000 0.000
S8 C4 #4 C5 #5 H5 18 37 37 5 0 -2.567 0.014 0.000 7.000 0.000
S8 N11 #11 C12 #12 C13 18 9 3 2 0 0.665 0.002 0.000 16.000 0.000
S8 N11 #11 C12 #12 N17 18 9 3 40 0 179.992 0.000 0.000 16.000 0.000
O9 S8 #8 N11 #11 C12 32 18 9 3 0 45.632 0.000 0.000 0.000 0.000
O10 S8 #8 N11 #11 C12 32 18 9 3 0 178.325 0.000 0.000 0.000 0.000
N11 C12 #12 C13 #13 C14 9 3 2 2 1 178.353 0.002 0.296 1.514 0.481
N11 C12 #12 C13 #13 H13 9 3 2 5 1 -2.206 -0.756 -0.290 1.519 -0.470
N11 C12 #12 N17 #17 C16 9 3 40 3 0 -178.514 0.003 0.000 3.900 0.000
N11 C12 #12 N17 #17 H17 9 3 40 28 0 1.968 1.085 1.496 4.369 -0.417
C12 C13 #13 C14 #14 N15 3 2 2 9 0 0.214 0.000 0.000 12.000 0.000
C12 C13 #13 C14 #14 O18 3 2 2 6 0 -179.777 0.000 0.000 12.000 0.000
C12 N17 #17 C16 #16 N15 3 40 3 9 0 0.031 0.000 0.000 3.900 0.000
C12 N17 #17 C16 #16 C20 3 40 3 1 0 179.540 0.000 0.000 3.900 0.000
C13 C12 #12 N17 #17 C16 2 3 40 3 2 0.909 0.001 0.000 3.600 0.000
C13 C12 #12 N17 #17 H17 2 3 40 28 2 -178.609 0.002 0.000 3.600 0.000
C13 C14 #14 N15 #15 C16 2 2 9 3 1 0.742 0.000 0.000 1.800 0.000
C13 C14 #14 O18 #18 C19 2 2 6 1 0 -176.181 0.005 -1.953 3.953 -1.055
C14 C13 #13 C12 #12 N17 2 2 3 40 1 -0.990 0.001 0.000 2.500 0.000
C14 N15 #15 C16 #16 N17 2 9 3 40 0 -0.879 0.004 0.000 16.000 0.000
C14 N15 #15 C16 #16 C20 2 9 3 1 0 179.615 0.001 0.000 16.000 0.000
C14 O18 #18 C19 #19 H19 2 6 1 5 0 -63.260 0.002 0.000 0.000 0.306
C14 O18 #18 C19 #19 H191 2 6 1 5 0 178.811 0.000 0.000 0.000 0.306
C14 O18 #18 C19 #19 H192 2 6 1 5 0 60.822 0.000 0.000 0.000 0.306
N15 C14 #14 C13 #13 H13 9 2 2 5 0 -179.235 0.002 0.000 12.000 0.000
N15 C14 #14 O18 #18 C19 9 2 6 1 2 3.828 0.016 0.000 3.600 0.000
N15 C16 #16 N17 #17 H17 9 3 40 28 0 179.533 0.000 1.496 4.369 -0.417
N15 C16 #16 C20 #20 H20 9 3 1 5 0 -4.582 0.298 0.000 0.400 0.300
N15 C16 #16 C20 #20 H201 9 3 1 5 0 -124.969 0.564 0.000 0.400 0.300
N15 C16 #16 C20 #20 H202 9 3 1 5 0 115.684 0.621 0.000 0.400 0.300
C16 N15 #15 C14 #14 O18 3 9 2 6 1 -179.268 0.000 0.000 1.800 0.000
N17 C12 #12 C13 #13 H13 40 3 2 5 1 178.451 0.002 0.000 2.500 0.000
N17 C16 #16 C20 #20 H20 40 3 1 5 0 175.889 0.006 0.000 0.400 0.300
N17 C16 #16 C20 #20 H201 40 3 1 5 0 55.502 0.276 0.000 0.400 0.300
N17 C16 #16 C20 #20 H202 40 3 1 5 0 -63.845 0.325 0.000 0.400 0.300
O18 C14 #14 C13 #13 H13 6 2 2 5 0 0.774 0.002 0.000 12.000 0.000
C20 C16 #16 N17 #17 H17 1 3 40 28 0 -0.958 0.001 0.000 3.900 0.000
H2 C2 #2 C3 #3 H3 5 37 37 5 0 1.071 0.002 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.811 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 6.2540
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-82.267 34.668 72.150 -37.482 -122.257 5.322
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.798 3.922 5.763 -1.840 -0.079 4.193 0.068
C5 #5 C2 #2 2.792 4.004 5.870 -1.865 1.972 4.193 0.068
C6 #6 C3 #3 2.793 3.981 5.840 -1.858 1.971 4.193 0.068
N7 #7 C3 #3 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068
N7 #7 C4 #4 4.191 -0.065 0.044 -0.109 0.634 4.055 0.068
N7 #7 C5 #5 3.704 -0.034 0.211 -0.245 8.956 4.055 0.068
S8 #8 C1 #1 4.580 -0.097 0.032 -0.129 10.736 4.100 0.133
S8 #8 C2 #2 4.058 -0.133 0.152 -0.285 -13.612 4.100 0.133
S8 #8 C6 #6 4.050 -0.133 0.156 -0.289 -13.641 4.100 0.133
O9 #9 C2 #2 4.333 -0.051 0.020 -0.071 7.388 3.955 0.064
O9 #9 C3 #3 2.944 1.107 1.977 -0.870 8.111 3.955 0.064
O9 #9 C5 #5 3.884 -0.064 0.081 -0.145 6.172 3.955 0.064
O10 #10 C3 #3 3.618 -0.034 0.196 -0.230 6.620 3.955 0.064
O10 #10 C5 #5 3.178 0.354 0.887 -0.532 7.522 3.955 0.064
O10 #10 C6 #6 4.481 -0.044 0.013 -0.057 7.146 3.955 0.064
N11 #11 C3 #3 3.840 -0.061 0.117 -0.178 6.127 4.015 0.066
N11 #11 C5 #5 3.119 0.631 1.313 -0.682 7.520 4.015 0.066
N11 #11 C6 #6 4.434 -0.051 0.018 -0.069 7.088 4.015 0.066
C12 #12 C3 #3 4.163 -0.066 0.054 -0.120 -5.741 4.095 0.067
C12 #12 C4 #4 3.269 0.412 0.989 -0.577 -0.328 4.095 0.067
C12 #12 C5 #5 3.674 -0.013 0.259 -0.271 -6.495 4.095 0.067
C12 #12 O9 #9 3.002 0.549 1.204 -0.654 -25.754 3.823 0.068
C12 #12 O10 #10 3.723 -0.067 0.096 -0.162 -20.836 3.823 0.068
C13 #13 C2 #2 4.724 -0.048 0.014 -0.062 1.415 4.193 0.068
C13 #13 C3 #3 3.827 -0.033 0.213 -0.246 1.742 4.193 0.068
C13 #13 C4 #4 3.427 0.271 0.773 -0.502 0.117 4.193 0.068
C13 #13 C5 #5 4.082 -0.066 0.095 -0.162 1.635 4.193 0.068
C13 #13 S8 #8 3.144 1.537 3.028 -1.491 -15.829 4.100 0.133
C13 #13 O9 #9 3.019 0.790 1.530 -0.740 9.537 3.955 0.064
C13 #13 O10 #10 4.538 -0.041 0.011 -0.052 6.379 3.955 0.064
C14 #14 C4 #4 4.644 -0.051 0.018 -0.069 -0.158 4.193 0.068
C14 #14 S8 #8 4.480 -0.107 0.042 -0.149 27.182 4.100 0.133
C14 #14 O9 #9 4.301 -0.053 0.022 -0.074 -12.289 3.955 0.064
C14 #14 N11 #11 3.658 -0.031 0.213 -0.244 -10.616 4.015 0.066
N15 #15 N11 #11 4.117 -0.059 0.025 -0.084 31.570 3.789 0.072
N15 #15 C12 #12 2.830 1.585 2.669 -1.084 -26.080 3.892 0.069
C16 #16 N11 #11 3.555 -0.034 0.215 -0.249 -19.351 3.892 0.069
C16 #16 C13 #13 2.746 3.679 5.437 -1.758 -5.302 4.095 0.067
N17 #17 C4 #4 4.476 -0.052 0.019 -0.071 0.330 4.055 0.068
N17 #17 C5 #5 4.586 -0.047 0.014 -0.061 5.372 4.055 0.068
N17 #17 S8 #8 3.816 -0.133 0.211 -0.344 -48.215 3.945 0.138
N17 #17 O9 #9 4.309 -0.047 0.012 -0.060 24.759 3.767 0.072
N17 #17 C14 #14 2.672 4.418 6.410 -1.992 -11.330 4.055 0.068
O18 #18 C12 #12 3.684 -0.065 0.099 -0.164 -11.553 3.799 0.067
O18 #18 C16 #16 3.562 -0.053 0.151 -0.205 -10.798 3.799 0.067
O18 #18 N17 #17 4.063 -0.058 0.024 -0.083 14.398 3.742 0.071
C19 #19 C13 #13 3.585 0.019 0.325 -0.306 -2.601 4.075 0.067
C19 #19 N15 #15 2.659 2.960 4.513 -1.553 -15.985 3.867 0.069
C19 #19 C16 #16 3.959 -0.068 0.068 -0.136 10.182 3.961 0.068
C20 #20 C12 #12 3.761 -0.060 0.130 -0.190 1.936 3.961 0.068
C20 #20 C13 #13 4.251 -0.062 0.039 -0.101 -0.639 4.075 0.067
C20 #20 C14 #14 3.684 -0.022 0.235 -0.257 1.008 4.075 0.067
H2 #21 C4 #4 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025
H2 #21 C5 #5 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H2 #21 C6 #6 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H2 #21 N7 #7 2.663 0.485 0.877 -0.392 -12.395 3.563 0.030
H3 #22 C1 #1 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025
H3 #22 C5 #5 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H3 #22 C6 #6 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H3 #22 S8 #8 2.918 0.316 0.773 -0.458 18.843 3.643 0.054
H3 #22 O9 #9 2.561 0.447 0.853 -0.407 -12.402 3.368 0.034
H3 #22 C13 #13 3.913 -0.024 0.016 -0.040 -1.704 3.793 0.025
H3 #22 H2 #21 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H5 #23 C1 #1 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #23 C2 #2 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H5 #23 C3 #3 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H5 #23 S8 #8 2.889 0.374 0.862 -0.488 19.029 3.643 0.054
H5 #23 O10 #10 3.040 -0.011 0.123 -0.134 -10.477 3.368 0.034
H5 #23 N11 #11 2.875 0.106 0.325 -0.219 -10.866 3.489 0.031
H5 #23 C12 #12 3.575 -0.027 0.034 -0.061 6.672 3.633 0.027
H6 #24 C2 #2 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H6 #24 C3 #3 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H6 #24 C4 #4 3.393 -0.003 0.099 -0.102 -0.098 3.793 0.025
H6 #24 N7 #7 2.662 0.486 0.879 -0.392 -12.396 3.563 0.030
H6 #24 H5 #23 2.468 0.061 0.204 -0.144 2.226 2.970 0.022
H7 #25 C2 #2 2.589 0.402 0.770 -0.368 -5.662 3.403 0.031
H7 #25 C6 #6 3.283 -0.030 0.049 -0.079 -4.484 3.403 0.031
H7 #25 H2 #21 2.423 0.015 0.121 -0.106 8.057 2.792 0.021
H71 #26 C2 #2 3.283 -0.030 0.049 -0.079 -4.484 3.403 0.031
H71 #26 C6 #6 2.592 0.396 0.761 -0.365 -5.656 3.403 0.031
H71 #26 H6 #24 2.427 0.014 0.119 -0.105 8.045 2.792 0.021
H13 #27 C2 #2 4.035 -0.022 0.011 -0.033 -1.829 3.793 0.025
H13 #27 C3 #3 3.080 0.112 0.302 -0.190 -2.387 3.793 0.025
H13 #27 C4 #4 3.017 0.161 0.378 -0.217 -0.146 3.793 0.025
H13 #27 C5 #5 3.952 -0.023 0.014 -0.038 -1.867 3.793 0.025
H13 #27 S8 #8 2.906 0.339 0.809 -0.470 25.225 3.643 0.054
H13 #27 O9 #9 2.467 0.725 1.242 -0.517 -12.866 3.368 0.034
H13 #27 N11 #11 2.870 0.109 0.331 -0.222 -8.162 3.489 0.031
H13 #27 N15 #15 3.388 -0.030 0.045 -0.076 -6.748 3.489 0.031
H13 #27 C16 #16 3.824 -0.025 0.014 -0.039 5.645 3.633 0.027
H13 #27 N17 #17 3.400 -0.027 0.054 -0.081 -5.414 3.563 0.030
H13 #27 O18 #18 2.520 0.478 0.903 -0.425 -5.185 3.325 0.035
H13 #27 H3 #22 2.975 -0.022 0.021 -0.043 2.470 2.970 0.022
H17 #28 N11 #11 2.423 -0.015 0.035 -0.051 -25.698 2.561 0.018
H17 #28 C13 #13 3.321 -0.031 0.043 -0.073 -4.007 3.403 0.031
H17 #28 C14 #14 3.683 -0.026 0.011 -0.037 8.814 3.403 0.031
H17 #28 C20 #20 2.626 0.189 0.467 -0.278 2.271 3.276 0.033
H19 #29 C13 #13 3.954 -0.023 0.014 -0.037 0.000 3.793 0.025
H19 #29 C14 #14 2.683 0.774 1.234 -0.460 0.000 3.793 0.025
H19 #29 N15 #15 2.619 0.478 0.877 -0.399 0.000 3.489 0.031
H19 #29 C16 #16 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027
H191 #30 C14 #14 3.281 0.020 0.146 -0.126 0.000 3.793 0.025
H191 #30 N15 #15 3.745 -0.027 0.012 -0.039 0.000 3.489 0.031
H192 #31 C13 #13 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025
H192 #31 C14 #14 2.666 0.832 1.311 -0.479 0.000 3.793 0.025
H192 #31 N15 #15 2.640 0.430 0.809 -0.379 0.000 3.489 0.031
H192 #31 C16 #16 3.853 -0.025 0.013 -0.037 0.000 3.633 0.027
H20 #32 C14 #14 3.906 -0.024 0.017 -0.041 0.000 3.793 0.025
H20 #32 N15 #15 2.525 0.756 1.261 -0.504 0.000 3.489 0.031
H20 #32 N17 #17 3.378 -0.026 0.058 -0.084 0.000 3.563 0.030
H201 #33 N15 #15 3.154 -0.011 0.110 -0.120 0.000 3.489 0.031
H201 #33 N17 #17 2.730 0.347 0.681 -0.334 0.000 3.563 0.030
H201 #33 H17 #28 2.616 -0.017 0.048 -0.065 0.000 2.792 0.021
H202 #34 N15 #15 3.099 0.001 0.136 -0.135 0.000 3.489 0.031
H202 #34 N17 #17 2.783 0.261 0.557 -0.295 0.000 3.563 0.030
H202 #34 H17 #28 2.723 -0.021 0.029 -0.050 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
ANTI-4,4,8,8-TETRAFLUOROTRICYCLO(5.1.0.0-3,5-)OCTANE (FOR S 981051409
New Structure Name/Conformational Index: DABLIB
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 3 IS A 3-MEMBERED RING
SUBRING 2 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR3R C2 #2 CR C3 #3 CR3R F1 #4 F
F2 #5 F H1 #6 HC H2 #7 HC C1B #8 CR3R
C1J #9 CR3R H2J #10 HC C2H #11 CR H1B #12 HC
C1H #13 CR3R C3H #14 CR3R H1J #15 HC H2H #16 HC
H2B #17 HC H1H #18 HC F1H #19 F F2H #20 F
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 22 C2 #2 1 C3 #3 22 F1 #4 11
F2 #5 11 H1 #6 5 H2 #7 5 C1B #8 22
C1J #9 22 H2J #10 5 C2H #11 1 H1B #12 5
C1H #13 22 C3H #14 22 H1J #15 5 H2H #16 5
H2B #17 5 H1H #18 5 F1H #19 11 F2H #20 11
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 F1 #4 0.000
F2 #5 0.000 H1 #6 0.000 H2 #7 0.000 C1B #8 0.000
C1J #9 0.000 H2J #10 0.000 C2H #11 0.000 H1B #12 0.000
C1H #13 0.000 C3H #14 0.000 H1J #15 0.000 H2H #16 0.000
H2B #17 0.000 H1H #18 0.000 F1H #19 0.000 F2H #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.195 C2 #2 0.190 C3 #3 0.463 F1 #4 -0.232
F2 #5 -0.232 H1 #6 0.100 H2 #7 0.000 C1B #8 -0.195
C1J #9 -0.195 H2J #10 0.000 C2H #11 0.190 H1B #12 0.100
C1H #13 -0.195 C3H #14 0.463 H1J #15 0.100 H2H #16 0.000
H2B #17 0.000 H1H #18 0.100 F1H #19 -0.232 F2H #20 -0.232
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -0.78635
Bond Stretching 0.92409
Angle Bending 7.79381
Out-of-Plane Bending 0.00000
Stretch-Bend -0.70934
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 14.50139
Total Torsion 14.50139
Nonbonded
vdW Repulsion 19.71701
vdW Attraction -14.03960
Net vdW 5.67741
Electrostatic -28.97370
RMS gradient = 2.64E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 22 1 0 1.494 1.482 0.012 0.041 4.286
C1 #1 C3 #3 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1 #1 H1 #6 22 5 0 1.083 1.082 0.001 0.001 5.191
C1 #1 C1B #8 22 22 0 1.520 1.499 0.021 0.119 3.969
C2 #2 H2 #7 1 5 0 1.097 1.093 0.004 0.005 4.766
C2 #2 C1J #9 1 22 0 1.494 1.482 0.012 0.041 4.286
C2 #2 H2J #10 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #3 F1 #4 22 11 0 1.375 1.389 -0.014 0.074 5.296
C3 #3 F2 #5 22 11 0 1.375 1.389 -0.014 0.074 5.296
C3 #3 C1B #8 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1B #8 C2H #11 22 1 0 1.494 1.482 0.012 0.041 4.286
C1B #8 H1B #12 22 5 0 1.083 1.082 0.001 0.001 5.191
C1J #9 C1H #13 22 22 0 1.520 1.499 0.021 0.119 3.969
C1J #9 C3H #14 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1J #9 H1J #15 22 5 0 1.083 1.082 0.001 0.001 5.191
C2H #11 C1H #13 1 22 0 1.494 1.482 0.012 0.041 4.286
C2H #11 H2H #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C2H #11 H2B #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C1H #13 C3H #14 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1H #13 H1H #18 22 5 0 1.083 1.082 0.001 0.001 5.191
C3H #14 F1H #19 22 11 0 1.375 1.389 -0.014 0.074 5.296
C3H #14 F2H #20 22 11 0 1.375 1.389 -0.014 0.074 5.296
TOTAL BOND STRAIN ENERGY = 0.9241
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 1 22 22 0 119.285 118.246 1.039 0.020 0.871
C2 C1 #1 H1 1 22 5 0 111.997 111.788 0.209 0.001 0.604
C2 C1 #1 C1B 1 22 22 0 122.338 118.246 4.092 0.311 0.871
C3 C1 #1 H1 22 22 5 0 116.093 117.875 -1.782 0.041 0.583
C3 C1 #1 C1B 22 22 22 3 59.241 60.000 -0.759 0.002 0.171
H1 C1 #1 C1B 5 22 22 0 118.300 117.875 0.425 0.002 0.583
C1 C2 #2 H2 22 1 5 0 108.993 110.380 -1.387 0.026 0.618
C1 C2 #2 C1J 22 1 22 0 115.325 111.226 4.099 0.354 0.990
C1 C2 #2 H2J 22 1 5 0 108.576 110.380 -1.804 0.045 0.618
H2 C2 #2 C1J 5 1 22 0 108.576 110.380 -1.804 0.045 0.618
H2 C2 #2 H2J 5 1 5 0 105.976 108.836 -2.860 0.094 0.516
C1J C2 #2 H2J 22 1 5 0 108.993 110.380 -1.387 0.026 0.618
C1 C3 #3 F1 22 22 11 0 120.119 116.086 4.033 0.368 1.062
C1 C3 #3 F2 22 22 11 0 121.042 116.086 4.956 0.552 1.062
C1 C3 #3 C1B 22 22 22 3 61.518 60.000 1.518 0.009 0.171
F1 C3 #3 F2 11 22 11 0 107.395 102.859 4.536 0.703 1.610
F1 C3 #3 C1B 11 22 22 0 120.119 116.086 4.033 0.368 1.062
F2 C3 #3 C1B 11 22 22 0 121.042 116.086 4.956 0.552 1.062
C1 C1B #8 C3 22 22 22 3 59.241 60.000 -0.759 0.002 0.171
C1 C1B #8 C2H 22 22 1 0 122.338 118.246 4.092 0.311 0.871
C1 C1B #8 H1B 22 22 5 0 118.300 117.875 0.425 0.002 0.583
C3 C1B #8 C2H 22 22 1 0 119.285 118.246 1.039 0.020 0.871
C3 C1B #8 H1B 22 22 5 0 116.093 117.875 -1.782 0.041 0.583
C2H C1B #8 H1B 1 22 5 0 111.997 111.788 0.209 0.001 0.604
C2 C1J #9 C1H 1 22 22 0 122.338 118.246 4.092 0.311 0.871
C2 C1J #9 C3H 1 22 22 0 119.285 118.246 1.039 0.020 0.871
C2 C1J #9 H1J 1 22 5 0 111.997 111.788 0.209 0.001 0.604
C1H C1J #9 C3H 22 22 22 3 59.241 60.000 -0.759 0.002 0.171
C1H C1J #9 H1J 22 22 5 0 118.300 117.875 0.425 0.002 0.583
C3H C1J #9 H1J 22 22 5 0 116.093 117.875 -1.782 0.041 0.583
C1B C2H #11 C1H 22 1 22 0 115.325 111.226 4.099 0.354 0.990
C1B C2H #11 H2H 22 1 5 0 108.576 110.380 -1.804 0.045 0.618
C1B C2H #11 H2B 22 1 5 0 108.993 110.380 -1.387 0.026 0.618
C1H C2H #11 H2H 22 1 5 0 108.993 110.380 -1.387 0.026 0.618
C1H C2H #11 H2B 22 1 5 0 108.576 110.380 -1.804 0.045 0.618
H2H C2H #11 H2B 5 1 5 0 105.976 108.836 -2.860 0.094 0.516
C1J C1H #13 C2H 22 22 1 0 122.338 118.246 4.092 0.311 0.871
C1J C1H #13 C3H 22 22 22 3 59.241 60.000 -0.759 0.002 0.171
C1J C1H #13 H1H 22 22 5 0 118.300 117.875 0.425 0.002 0.583
C2H C1H #13 C3H 1 22 22 0 119.285 118.246 1.039 0.020 0.871
C2H C1H #13 H1H 1 22 5 0 111.997 111.788 0.209 0.001 0.604
C3H C1H #13 H1H 22 22 5 0 116.093 117.875 -1.782 0.041 0.583
C1J C3H #14 C1H 22 22 22 3 61.518 60.000 1.518 0.009 0.171
C1J C3H #14 F1H 22 22 11 0 120.119 116.086 4.033 0.368 1.062
C1J C3H #14 F2H 22 22 11 0 121.042 116.086 4.956 0.552 1.062
C1H C3H #14 F1H 22 22 11 0 120.119 116.086 4.033 0.368 1.062
C1H C3H #14 F2H 22 22 11 0 121.042 116.086 4.956 0.552 1.062
F1H C3H #14 F2H 11 22 11 0 107.395 102.859 4.536 0.703 1.610
TOTAL ANGLE STRAIN ENERGY = 7.7938
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 1 22 22 0 119.285 1.039 0.012 0.006 0.199
C3 C1 #1 C2 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039
C2 C1 #1 H1 1 22 5 0 111.997 0.209 0.012 0.000 0.067
H1 C1 #1 C2 5 22 1 0 111.997 0.209 0.001 0.000 0.174
C2 C1 #1 C1B 1 22 22 0 122.338 4.092 0.012 0.024 0.199
C1B C1 #1 C2 22 22 1 0 122.338 4.092 0.021 0.008 0.039
C3 C1 #1 H1 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108
H1 C1 #1 C3 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181
H1 C1 #1 C1B 5 22 22 0 118.300 0.425 0.001 0.000 0.181
C1B C1 #1 H1 22 22 5 0 118.300 0.425 0.021 0.002 0.108
C1 C2 #2 H2 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267
H2 C2 #2 C1 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055
C1 C2 #2 C1J 22 1 22 0 115.325 4.099 0.012 0.036 0.300
C1J C2 #2 C1 22 1 22 0 115.325 4.099 0.012 0.036 0.300
C1 C2 #2 H2J 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267
H2J C2 #2 C1 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055
H2 C2 #2 C1J 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055
C1J C2 #2 H2 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267
H2 C2 #2 H2J 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115
H2J C2 #2 H2 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115
C1J C2 #2 H2J 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267
H2J C2 #2 C1J 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055
C1 C3 #3 F1 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F1 C3 #3 C1 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1 C3 #3 F2 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300
F2 C3 #3 C1 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300
F1 C3 #3 F2 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
F2 C3 #3 F1 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
F1 C3 #3 C1B 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1B C3 #3 F1 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F2 C3 #3 C1B 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300
C1B C3 #3 F2 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300
C1 C1B #8 C2H 22 22 1 0 122.338 4.092 0.021 0.008 0.039
C2H C1B #8 C1 1 22 22 0 122.338 4.092 0.012 0.024 0.199
C1 C1B #8 H1B 22 22 5 0 118.300 0.425 0.021 0.002 0.108
H1B C1B #8 C1 5 22 22 0 118.300 0.425 0.001 0.000 0.181
C3 C1B #8 C2H 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039
C2H C1B #8 C3 1 22 22 0 119.285 1.039 0.012 0.006 0.199
C3 C1B #8 H1B 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108
H1B C1B #8 C3 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181
C2H C1B #8 H1B 1 22 5 0 111.997 0.209 0.012 0.000 0.067
H1B C1B #8 C2H 5 22 1 0 111.997 0.209 0.001 0.000 0.174
C2 C1J #9 C1H 1 22 22 0 122.338 4.092 0.012 0.024 0.199
C1H C1J #9 C2 22 22 1 0 122.338 4.092 0.021 0.008 0.039
C2 C1J #9 C3H 1 22 22 0 119.285 1.039 0.012 0.006 0.199
C3H C1J #9 C2 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039
C2 C1J #9 H1J 1 22 5 0 111.997 0.209 0.012 0.000 0.067
H1J C1J #9 C2 5 22 1 0 111.997 0.209 0.001 0.000 0.174
C1H C1J #9 H1J 22 22 5 0 118.300 0.425 0.021 0.002 0.108
H1J C1J #9 C1H 5 22 22 0 118.300 0.425 0.001 0.000 0.181
C3H C1J #9 H1J 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108
H1J C1J #9 C3H 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181
C1B C2H #11 C1H 22 1 22 0 115.325 4.099 0.012 0.036 0.300
C1H C2H #11 C1B 22 1 22 0 115.325 4.099 0.012 0.036 0.300
C1B C2H #11 H2H 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267
H2H C2H #11 C1B 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055
C1B C2H #11 H2B 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267
H2B C2H #11 C1B 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055
C1H C2H #11 H2H 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267
H2H C2H #11 C1H 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055
C1H C2H #11 H2B 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267
H2B C2H #11 C1H 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055
H2H C2H #11 H2B 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115
H2B C2H #11 H2H 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115
C1J C1H #13 C2H 22 22 1 0 122.338 4.092 0.021 0.008 0.039
C2H C1H #13 C1J 1 22 22 0 122.338 4.092 0.012 0.024 0.199
C1J C1H #13 H1H 22 22 5 0 118.300 0.425 0.021 0.002 0.108
H1H C1H #13 C1J 5 22 22 0 118.300 0.425 0.001 0.000 0.181
C2H C1H #13 C3H 1 22 22 0 119.285 1.039 0.012 0.006 0.199
C3H C1H #13 C2H 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039
C2H C1H #13 H1H 1 22 5 0 111.997 0.209 0.012 0.000 0.067
H1H C1H #13 C2H 5 22 1 0 111.997 0.209 0.001 0.000 0.174
C3H C1H #13 H1H 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108
H1H C1H #13 C3H 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181
C1J C3H #14 F1H 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F1H C3H #14 C1J 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1J C3H #14 F2H 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300
F2H C3H #14 C1J 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300
C1H C3H #14 F1H 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F1H C3H #14 C1H 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1H C3H #14 F2H 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300
F2H C3H #14 C1H 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300
F1H C3H #14 F2H 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
F2H C3H #14 F1H 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7093
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C1J #9 C1H 22 1 22 22 0 0.000 0.236 0.000 0.000 0.236
C1 C2 #2 C1J #9 C3H 22 1 22 22 0 -70.188 0.016 0.000 0.000 0.236
C1 C2 #2 C1J #9 H1J 22 1 22 5 0 149.420 0.122 0.000 0.000 0.236
C1 C3 #3 C1B #8 C2H 22 22 22 1 0 -112.328 0.227 0.000 0.000 0.236
C1 C3 #3 C1B #8 H1B 22 22 22 5 0 108.835 0.216 0.000 0.000 0.236
C1 C1B #8 C3 #3 F1 22 22 22 11 0 -110.198 0.221 0.000 0.000 0.236
C1 C1B #8 C3 #3 F2 22 22 22 11 0 110.990 0.223 0.000 0.000 0.236
C1 C1B #8 C2H #11 C1H 22 22 1 22 0 0.000 0.236 0.000 0.000 0.236
C1 C1B #8 C2H #11 H2H 22 22 1 5 0 -122.607 0.235 0.000 0.000 0.236
C1 C1B #8 C2H #11 H2B 22 22 1 5 0 122.384 0.235 0.000 0.000 0.236
C2 C1 #1 C3 #3 F1 1 22 22 11 0 -137.474 0.190 0.000 0.000 0.236
C2 C1 #1 C3 #3 F2 1 22 22 11 0 1.338 0.236 0.000 0.000 0.236
C2 C1 #1 C3 #3 C1B 1 22 22 22 0 112.328 0.227 0.000 0.000 0.236
C2 C1 #1 C1B #8 C3 1 22 22 22 0 -107.273 0.211 0.000 0.000 0.236
C2 C1 #1 C1B #8 C2H 1 22 22 1 0 0.000 0.236 0.000 0.000 0.236
C2 C1 #1 C1B #8 H1B 1 22 22 5 0 147.606 0.133 0.000 0.000 0.236
C2 C1J #9 C1H #13 C2H 1 22 22 1 0 0.000 0.236 0.000 0.000 0.236
C2 C1J #9 C1H #13 C3H 1 22 22 22 0 -107.273 0.211 0.000 0.000 0.236
C2 C1J #9 C1H #13 H1H 1 22 22 5 0 147.606 0.133 0.000 0.000 0.236
C2 C1J #9 C3H #14 C1H 1 22 22 22 0 112.328 0.227 0.000 0.000 0.236
C2 C1J #9 C3H #14 F1H 1 22 22 11 0 -137.474 0.190 0.000 0.000 0.236
C2 C1J #9 C3H #14 F2H 1 22 22 11 0 1.338 0.236 0.000 0.000 0.236
C3 C1 #1 C2 #2 H2 22 22 1 5 0 167.428 0.025 0.000 0.000 0.236
C3 C1 #1 C2 #2 C1J 22 22 1 22 0 -70.188 0.016 0.000 0.000 0.236
C3 C1 #1 C2 #2 H2J 22 22 1 5 0 52.420 0.009 0.000 0.000 0.236
C3 C1 #1 C1B #8 C2H 22 22 22 1 0 107.273 0.211 0.000 0.000 0.236
C3 C1 #1 C1B #8 H1B 22 22 22 5 0 -105.121 0.202 0.000 0.000 0.236
C3 C1B #8 C1 #1 H1 22 22 22 5 0 105.121 0.202 0.000 0.000 0.236
C3 C1B #8 C2H #11 C1H 22 22 1 22 0 70.188 0.016 0.000 0.000 0.236
C3 C1B #8 C2H #11 H2H 22 22 1 5 0 -52.420 0.009 0.000 0.000 0.236
C3 C1B #8 C2H #11 H2B 22 22 1 5 0 -167.428 0.025 0.000 0.000 0.236
F1 C3 #3 C1 #1 H1 11 22 22 5 0 1.363 0.236 0.000 0.000 0.236
F1 C3 #3 C1 #1 C1B 11 22 22 22 0 110.198 0.221 0.000 0.000 0.236
F1 C3 #3 C1B #8 C2H 11 22 22 1 0 137.474 0.190 0.000 0.000 0.236
F1 C3 #3 C1B #8 H1B 11 22 22 5 0 -1.363 0.236 0.000 0.000 0.236
F2 C3 #3 C1 #1 H1 11 22 22 5 0 140.175 0.176 0.000 0.000 0.236
F2 C3 #3 C1 #1 C1B 11 22 22 22 0 -110.990 0.223 0.000 0.000 0.236
F2 C3 #3 C1B #8 C2H 11 22 22 1 0 -1.338 0.236 0.000 0.000 0.236
F2 C3 #3 C1B #8 H1B 11 22 22 5 0 -140.175 0.176 0.000 0.000 0.236
H1 C1 #1 C2 #2 H2 5 22 1 5 0 27.036 0.136 0.000 0.000 0.236
H1 C1 #1 C2 #2 C1J 5 22 1 22 0 149.420 0.122 0.000 0.000 0.236
H1 C1 #1 C2 #2 H2J 5 22 1 5 0 -87.973 0.105 0.000 0.000 0.236
H1 C1 #1 C3 #3 C1B 5 22 22 22 0 -108.835 0.216 0.000 0.000 0.236
H1 C1 #1 C1B #8 C2H 5 22 22 1 0 -147.606 0.133 0.000 0.000 0.236
H1 C1 #1 C1B #8 H1B 5 22 22 5 0 0.000 0.236 0.000 0.000 0.236
H2 C2 #2 C1 #1 C1B 5 1 22 22 0 -122.384 0.235 0.000 0.000 0.236
H2 C2 #2 C1J #9 C1H 5 1 22 22 0 122.607 0.235 0.000 0.000 0.236
H2 C2 #2 C1J #9 C3H 5 1 22 22 0 52.420 0.009 0.000 0.000 0.236
H2 C2 #2 C1J #9 H1J 5 1 22 5 0 -87.973 0.105 0.000 0.000 0.236
C1B C1 #1 C2 #2 C1J 22 22 1 22 0 0.000 0.236 0.000 0.000 0.236
C1B C1 #1 C2 #2 H2J 22 22 1 5 0 122.607 0.235 0.000 0.000 0.236
C1B C2H #11 C1H #13 C1J 22 1 22 22 0 0.000 0.236 0.000 0.000 0.236
C1B C2H #11 C1H #13 C3H 22 1 22 22 0 70.188 0.016 0.000 0.000 0.236
C1B C2H #11 C1H #13 H1H 22 1 22 5 0 -149.420 0.122 0.000 0.000 0.236
C1J C1H #13 C2H #11 H2H 22 22 1 5 0 122.384 0.235 0.000 0.000 0.236
C1J C1H #13 C2H #11 H2B 22 22 1 5 0 -122.607 0.235 0.000 0.000 0.236
C1J C1H #13 C3H #14 F1H 22 22 22 11 0 -110.198 0.221 0.000 0.000 0.236
C1J C1H #13 C3H #14 F2H 22 22 22 11 0 110.990 0.223 0.000 0.000 0.236
C1J C3H #14 C1H #13 C2H 22 22 22 1 0 -112.328 0.227 0.000 0.000 0.236
C1J C3H #14 C1H #13 H1H 22 22 22 5 0 108.835 0.216 0.000 0.000 0.236
H2J C2 #2 C1J #9 C1H 5 1 22 22 0 -122.384 0.235 0.000 0.000 0.236
H2J C2 #2 C1J #9 C3H 5 1 22 22 0 167.428 0.025 0.000 0.000 0.236
H2J C2 #2 C1J #9 H1J 5 1 22 5 0 27.036 0.136 0.000 0.000 0.236
C2H C1H #13 C1J #9 C3H 1 22 22 22 0 107.273 0.211 0.000 0.000 0.236
C2H C1H #13 C1J #9 H1J 1 22 22 5 0 -147.606 0.133 0.000 0.000 0.236
C2H C1H #13 C3H #14 F1H 1 22 22 11 0 137.474 0.190 0.000 0.000 0.236
C2H C1H #13 C3H #14 F2H 1 22 22 11 0 -1.338 0.236 0.000 0.000 0.236
H1B C1B #8 C2H #11 C1H 5 22 1 22 0 -149.420 0.122 0.000 0.000 0.236
H1B C1B #8 C2H #11 H2H 5 22 1 5 0 87.973 0.105 0.000 0.000 0.236
H1B C1B #8 C2H #11 H2B 5 22 1 5 0 -27.036 0.136 0.000 0.000 0.236
C1H C1J #9 C3H #14 F1H 22 22 22 11 0 110.198 0.221 0.000 0.000 0.236
C1H C1J #9 C3H #14 F2H 22 22 22 11 0 -110.990 0.223 0.000 0.000 0.236
C1H C3H #14 C1J #9 H1J 22 22 22 5 0 -108.835 0.216 0.000 0.000 0.236
C3H C1J #9 C1H #13 H1H 22 22 22 5 0 -105.121 0.202 0.000 0.000 0.236
C3H C1H #13 C1J #9 H1J 22 22 22 5 0 105.121 0.202 0.000 0.000 0.236
C3H C1H #13 C2H #11 H2H 22 22 1 5 0 -167.428 0.025 0.000 0.000 0.236
C3H C1H #13 C2H #11 H2B 22 22 1 5 0 -52.420 0.009 0.000 0.000 0.236
H1J C1J #9 C1H #13 H1H 5 22 22 5 0 0.000 0.236 0.000 0.000 0.236
H1J C1J #9 C3H #14 F1H 5 22 22 11 0 1.363 0.236 0.000 0.000 0.236
H1J C1J #9 C3H #14 F2H 5 22 22 11 0 140.175 0.176 0.000 0.000 0.236
H2H C2H #11 C1H #13 H1H 5 1 22 5 0 -27.036 0.136 0.000 0.000 0.236
H2B C2H #11 C1H #13 H1H 5 1 22 5 0 87.973 0.105 0.000 0.000 0.236
H1H C1H #13 C3H #14 F1H 5 22 22 11 0 -1.363 0.236 0.000 0.000 0.236
H1H C1H #13 C3H #14 F2H 5 22 22 11 0 -140.175 0.176 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 14.5014
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-23.296 5.677 19.717 -14.040 -28.974 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
F1 #4 C2 #2 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
F2 #5 C2 #2 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
H1 #6 F1 #4 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
H2 #7 C3 #3 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H2 #7 H1 #6 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
C1B #8 H2 #7 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027
C1J #9 C3 #3 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C1J #9 F2 #5 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
C1J #9 H1 #6 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
C1J #9 C1B #8 2.946 1.264 2.219 -0.955 3.161 3.984 0.068
H2J #10 C3 #3 2.779 0.328 0.640 -0.312 0.000 3.633 0.027
H2J #10 F2 #5 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
H2J #10 H1 #6 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
H2J #10 C1B #8 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
C2H #11 C2 #2 3.118 0.479 1.096 -0.617 2.838 3.938 0.068
C2H #11 F1 #4 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
C2H #11 F2 #5 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
C2H #11 H1 #6 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
C2H #11 H2 #7 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
C2H #11 H2J #10 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H1B #12 C2 #2 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
H1B #12 F1 #4 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
H1B #12 H1 #6 2.547 0.025 0.142 -0.117 0.959 2.970 0.022
C1H #13 C1 #1 2.946 1.264 2.219 -0.955 3.161 3.984 0.068
C1H #13 C3 #3 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C1H #13 F2 #5 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
C1H #13 H2 #7 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
C1H #13 H2J #10 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027
C1H #13 H1B #12 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
C3H #14 C1 #1 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C3H #14 C3 #3 4.089 -0.066 0.048 -0.114 17.228 3.984 0.068
C3H #14 H2 #7 2.779 0.328 0.640 -0.312 0.000 3.633 0.027
C3H #14 C1B #8 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C3H #14 H2J #10 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H1J #15 C1 #1 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
H1J #15 H2 #7 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
H1J #15 H2J #10 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
H1J #15 C2H #11 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
H2H #16 C1 #1 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
H2H #16 C2 #2 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H2H #16 C3 #3 2.779 0.328 0.640 -0.312 0.000 3.633 0.027
H2H #16 F2 #5 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
H2H #16 C1J #9 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027
H2H #16 H1B #12 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
H2H #16 C3H #14 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H2B #17 C1 #1 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027
H2B #17 C2 #2 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H2B #17 C3 #3 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H2B #17 C1J #9 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
H2B #17 H1B #12 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
H2B #17 C3H #14 2.779 0.328 0.640 -0.312 0.000 3.633 0.027
H1H #18 C2 #2 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
H1H #18 C1B #8 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
H1H #18 H1J #15 2.547 0.025 0.142 -0.117 0.959 2.970 0.022
H1H #18 H2H #16 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
H1H #18 H2B #17 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
F1H #19 C2 #2 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
F1H #19 C2H #11 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
F1H #19 H1J #15 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
F1H #19 H1H #18 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
F2H #20 C1 #1 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
F2H #20 C2 #2 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
F2H #20 H2 #7 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
F2H #20 C1B #8 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
F2H #20 C2H #11 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
F2H #20 H2B #17 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2(S)-FLUORO-2-OXO-3-((S)-ALPHA-METHYLBENZYL)-1,3,2-OXAZAPHO 981051409
New Structure Name/Conformational Index: DACSAB
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 3
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
F1 #1 F O11 #2 OP O1 #3 OPO P2 #4 PO2
N3 #5 NR C4 #6 CR C5 #7 CR C6 #8 CR
C7 #9 CR C8 #10 CR C9 #11 CB C10 #12 CB
C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB
H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC
H51 #21 HC H52 #22 HC H7 #23 HC H81 #24 HC
H82 #25 HC H83 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC H13 #30 HC H14 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
F1 #1 11 O11 #2 32 O1 #3 6 P2 #4 25
N3 #5 8 C4 #6 1 C5 #7 1 C6 #8 1
C7 #9 1 C8 #10 1 C9 #11 37 C10 #12 37
C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37
H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5
H51 #21 5 H52 #22 5 H7 #23 5 H81 #24 5
H82 #25 5 H83 #26 5 H10 #27 5 H11 #28 5
H12 #29 5 H13 #30 5 H14 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
F1 #1 0.000 O11 #2 0.000 O1 #3 0.000 P2 #4 0.000
N3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
F1 #1 -0.329 O11 #2 -0.700 O1 #3 -0.551 P2 #4 1.568
N3 #5 -0.808 C4 #6 0.270 C5 #7 0.000 C6 #8 0.280
C7 #9 0.413 C8 #10 0.000 C9 #11 -0.143 C10 #12 -0.150
C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.150 C14 #16 -0.150
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000 H10 #27 0.150 H11 #28 0.150
H12 #29 0.150 H13 #30 0.150 H14 #31 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -81.87363
Bond Stretching 2.92636
Angle Bending 7.30088
Out-of-Plane Bending 0.00128
Stretch-Bend -0.14778
Bond Torsion
Rotatable Bonds -3.66755
Ring Bonds -6.32023
Total Torsion -9.98777
Nonbonded
vdW Repulsion 60.35674
vdW Attraction -35.26121
Net vdW 25.09552
Electrostatic -107.06212
RMS gradient = 3.28E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
F1 #1 P2 #4 11 25 0 1.571 1.583 -0.012 0.068 6.019
O11 #2 P2 #4 32 25 0 1.497 1.510 -0.013 0.099 8.296
O1 #3 P2 #4 6 25 0 1.615 1.630 -0.015 0.088 5.243
O1 #3 C6 #8 6 1 0 1.416 1.418 -0.002 0.001 5.047
P2 #4 N3 #5 25 8 0 1.641 1.660 -0.019 0.125 4.629
N3 #5 C4 #6 8 1 0 1.459 1.451 0.008 0.021 5.084
N3 #5 C7 #9 8 1 0 1.470 1.451 0.019 0.123 5.084
C4 #6 C5 #7 1 1 0 1.533 1.508 0.025 0.184 4.258
C4 #6 H41 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #6 H42 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #7 C6 #8 1 1 0 1.523 1.508 0.015 0.070 4.258
C5 #7 H51 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #7 H52 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C6 #8 H31 #17 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #8 H32 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #9 C8 #10 1 1 0 1.538 1.508 0.030 0.258 4.258
C7 #9 C9 #11 1 37 0 1.523 1.486 0.037 0.451 4.957
C7 #9 H7 #23 1 5 0 1.099 1.093 0.006 0.014 4.766
C8 #10 H81 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #10 H82 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #10 H83 #26 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #11 C10 #12 37 37 0 1.404 1.374 0.030 0.342 5.573
C9 #11 C14 #16 37 37 0 1.406 1.374 0.032 0.388 5.573
C10 #12 C11 #13 37 37 0 1.397 1.374 0.023 0.206 5.573
C10 #12 H10 #27 37 5 0 1.087 1.084 0.003 0.003 5.306
C11 #13 C12 #14 37 37 0 1.392 1.374 0.018 0.129 5.573
C11 #13 H11 #28 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #14 C13 #15 37 37 0 1.392 1.374 0.018 0.122 5.573
C12 #14 H12 #29 37 5 0 1.087 1.084 0.003 0.003 5.306
C13 #15 C14 #16 37 37 0 1.396 1.374 0.022 0.189 5.573
C13 #15 H13 #30 37 5 0 1.087 1.084 0.003 0.004 5.306
C14 #16 H14 #31 37 5 0 1.089 1.084 0.005 0.011 5.306
TOTAL BOND STRAIN ENERGY = 2.9264
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
P2 O1 #3 C6 25 6 1 0 115.703 115.581 0.122 0.000 1.095
F1 P2 #4 O11 11 25 32 0 110.190 106.045 4.145 0.559 1.528
F1 P2 #4 O1 11 25 6 0 101.752 99.260 2.492 0.225 1.680
F1 P2 #4 N3 11 25 8 0 105.839 101.655 4.184 0.526 1.411
O11 P2 #4 O1 32 25 6 0 113.444 109.688 3.756 0.452 1.501
O11 P2 #4 N3 32 25 8 0 118.781 114.325 4.456 0.513 1.217
O1 P2 #4 N3 6 25 8 0 105.239 104.161 1.078 0.036 1.419
P2 N3 #5 C4 25 8 1 0 115.211 117.482 -2.271 0.099 0.865
P2 N3 #5 C7 25 8 1 0 116.596 117.482 -0.886 0.015 0.865
C4 N3 #5 C7 1 8 1 0 115.479 107.018 8.461 1.610 1.090
N3 C4 #6 C5 8 1 1 0 110.264 108.290 1.974 0.065 0.777
N3 C4 #6 H41 8 1 5 0 110.705 110.297 0.408 0.002 0.653
N3 C4 #6 H42 8 1 5 0 111.868 110.297 1.571 0.035 0.653
C5 C4 #6 H41 1 1 5 0 108.966 110.549 -1.583 0.035 0.636
C5 C4 #6 H42 1 1 5 0 107.229 110.549 -3.320 0.157 0.636
H41 C4 #6 H42 5 1 5 0 107.684 108.836 -1.152 0.015 0.516
C4 C5 #7 C6 1 1 1 0 111.962 109.608 2.354 0.102 0.851
C4 C5 #7 H51 1 1 5 0 109.483 110.549 -1.066 0.016 0.636
C4 C5 #7 H52 1 1 5 0 108.874 110.549 -1.675 0.040 0.636
C6 C5 #7 H51 1 1 5 0 109.583 110.549 -0.966 0.013 0.636
C6 C5 #7 H52 1 1 5 0 109.320 110.549 -1.229 0.021 0.636
H51 C5 #7 H52 5 1 5 0 107.513 108.836 -1.323 0.020 0.516
O1 C6 #8 C5 6 1 1 0 110.596 108.133 2.463 0.130 0.992
O1 C6 #8 H31 6 1 5 0 109.293 108.577 0.716 0.009 0.781
O1 C6 #8 H32 6 1 5 0 107.947 108.577 -0.630 0.007 0.781
C5 C6 #8 H31 1 1 5 0 111.258 110.549 0.709 0.007 0.636
C5 C6 #8 H32 1 1 5 0 109.929 110.549 -0.620 0.005 0.636
H31 C6 #8 H32 5 1 5 0 107.714 108.836 -1.122 0.014 0.516
N3 C7 #9 C8 8 1 1 0 112.020 108.290 3.730 0.231 0.777
N3 C7 #9 C9 8 1 37 0 114.159 110.992 3.167 0.234 1.090
N3 C7 #9 H7 8 1 5 0 106.676 110.297 -3.621 0.192 0.653
C8 C7 #9 C9 1 1 37 0 113.676 108.617 5.059 0.409 0.756
C8 C7 #9 H7 1 1 5 0 102.944 110.549 -7.605 0.849 0.636
C9 C7 #9 H7 37 1 5 0 106.278 109.491 -3.213 0.145 0.627
C7 C8 #10 H81 1 1 5 0 113.491 110.549 2.942 0.118 0.636
C7 C8 #10 H82 1 1 5 0 110.531 110.549 -0.018 0.000 0.636
C7 C8 #10 H83 1 1 5 0 110.372 110.549 -0.177 0.000 0.636
H81 C8 #10 H82 5 1 5 0 107.622 108.836 -1.214 0.017 0.516
H81 C8 #10 H83 5 1 5 0 107.150 108.836 -1.686 0.033 0.516
H82 C8 #10 H83 5 1 5 0 107.424 108.836 -1.412 0.023 0.516
C7 C9 #11 C10 1 37 37 0 122.563 120.419 2.144 0.080 0.803
C7 C9 #11 C14 1 37 37 0 119.290 120.419 -1.129 0.023 0.803
C10 C9 #11 C14 37 37 37 0 118.142 119.977 -1.835 0.050 0.669
C9 C10 #12 C11 37 37 37 0 120.838 119.977 0.861 0.011 0.669
C9 C10 #12 H10 37 37 5 0 120.887 120.571 0.316 0.001 0.563
C11 C10 #12 H10 37 37 5 0 118.274 120.571 -2.297 0.066 0.563
C10 C11 #13 C12 37 37 37 0 120.167 119.977 0.190 0.001 0.669
C10 C11 #13 H11 37 37 5 0 119.962 120.571 -0.609 0.005 0.563
C12 C11 #13 H11 37 37 5 0 119.871 120.571 -0.700 0.006 0.563
C11 C12 #14 C13 37 37 37 0 119.836 119.977 -0.141 0.000 0.669
C11 C12 #14 H12 37 37 5 0 120.130 120.571 -0.441 0.002 0.563
C13 C12 #14 H12 37 37 5 0 120.033 120.571 -0.538 0.004 0.563
C12 C13 #15 C14 37 37 37 0 120.061 119.977 0.084 0.000 0.669
C12 C13 #15 H13 37 37 5 0 120.079 120.571 -0.492 0.003 0.563
C14 C13 #15 H13 37 37 5 0 119.859 120.571 -0.712 0.006 0.563
C9 C14 #16 C13 37 37 37 0 120.955 119.977 0.978 0.014 0.669
C9 C14 #16 H14 37 37 5 0 120.440 120.571 -0.131 0.000 0.563
C13 C14 #16 H14 37 37 5 0 118.605 120.571 -1.966 0.048 0.563
TOTAL ANGLE STRAIN ENERGY = 7.3009
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
P2 O1 #3 C6 25 6 1 0 115.703 0.122 -0.015 -0.002 0.500
C6 O1 #3 P2 1 6 25 0 115.703 0.122 -0.002 0.000 0.300
F1 P2 #4 O11 11 25 32 0 110.190 4.145 -0.012 -0.039 0.300
O11 P2 #4 F1 32 25 11 0 110.190 4.145 -0.013 -0.040 0.300
F1 P2 #4 O1 11 25 6 0 101.752 2.492 -0.012 -0.023 0.300
O1 P2 #4 F1 6 25 11 0 101.752 2.492 -0.015 -0.028 0.300
F1 P2 #4 N3 11 25 8 0 105.839 4.184 -0.012 -0.039 0.300
N3 P2 #4 F1 8 25 11 0 105.839 4.184 -0.019 -0.060 0.300
O11 P2 #4 O1 32 25 6 0 113.444 3.756 -0.013 -0.036 0.300
O1 P2 #4 O11 6 25 32 0 113.444 3.756 -0.015 -0.043 0.300
O11 P2 #4 N3 32 25 8 0 118.781 4.456 -0.013 -0.043 0.300
N3 P2 #4 O11 8 25 32 0 118.781 4.456 -0.019 -0.064 0.300
O1 P2 #4 N3 6 25 8 0 105.239 1.078 -0.015 -0.012 0.300
N3 P2 #4 O1 8 25 6 0 105.239 1.078 -0.019 -0.015 0.300
P2 N3 #5 C4 25 8 1 0 115.211 -2.271 -0.019 0.054 0.500
C4 N3 #5 P2 1 8 25 0 115.211 -2.271 0.008 -0.013 0.300
P2 N3 #5 C7 25 8 1 0 116.596 -0.886 -0.019 0.021 0.500
C7 N3 #5 P2 1 8 25 0 116.596 -0.886 0.019 -0.012 0.300
C4 N3 #5 C7 1 8 1 0 115.479 8.461 0.008 0.050 0.312
C7 N3 #5 C4 1 8 1 0 115.479 8.461 0.019 0.124 0.312
N3 C4 #6 C5 8 1 1 0 110.264 1.974 0.008 0.011 0.282
C5 C4 #6 N3 1 1 8 0 110.264 1.974 0.025 0.017 0.136
N3 C4 #6 H41 8 1 5 0 110.705 0.408 0.008 0.003 0.358
H41 C4 #6 N3 5 1 8 0 110.705 0.408 0.003 0.000 0.027
N3 C4 #6 H42 8 1 5 0 111.868 1.571 0.008 0.011 0.358
H42 C4 #6 N3 5 1 8 0 111.868 1.571 0.001 0.000 0.027
C5 C4 #6 H41 1 1 5 0 108.966 -1.583 0.025 -0.023 0.227
H41 C4 #6 C5 5 1 1 0 108.966 -1.583 0.003 -0.001 0.070
C5 C4 #6 H42 1 1 5 0 107.229 -3.320 0.025 -0.048 0.227
H42 C4 #6 C5 5 1 1 0 107.229 -3.320 0.001 -0.001 0.070
H41 C4 #6 H42 5 1 5 0 107.684 -1.152 0.003 -0.001 0.115
H42 C4 #6 H41 5 1 5 0 107.684 -1.152 0.001 0.000 0.115
C4 C5 #7 C6 1 1 1 0 111.962 2.354 0.025 0.031 0.206
C6 C5 #7 C4 1 1 1 0 111.962 2.354 0.015 0.019 0.206
C4 C5 #7 H51 1 1 5 0 109.483 -1.066 0.025 -0.015 0.227
H51 C5 #7 C4 5 1 1 0 109.483 -1.066 0.003 -0.001 0.070
C4 C5 #7 H52 1 1 5 0 108.874 -1.675 0.025 -0.024 0.227
H52 C5 #7 C4 5 1 1 0 108.874 -1.675 0.004 -0.001 0.070
C6 C5 #7 H51 1 1 5 0 109.583 -0.966 0.015 -0.008 0.227
H51 C5 #7 C6 5 1 1 0 109.583 -0.966 0.003 0.000 0.070
C6 C5 #7 H52 1 1 5 0 109.320 -1.229 0.015 -0.011 0.227
H52 C5 #7 C6 5 1 1 0 109.320 -1.229 0.004 -0.001 0.070
H51 C5 #7 H52 5 1 5 0 107.513 -1.323 0.003 -0.001 0.115
H52 C5 #7 H51 5 1 5 0 107.513 -1.323 0.004 -0.002 0.115
O1 C6 #8 C5 6 1 1 0 110.596 2.463 -0.002 -0.005 0.417
C5 C6 #8 O1 1 1 6 0 110.596 2.463 0.015 0.016 0.173
O1 C6 #8 H31 6 1 5 0 109.293 0.716 -0.002 -0.001 0.436
H31 C6 #8 O1 5 1 6 0 109.293 0.716 0.002 0.000 0.013
O1 C6 #8 H32 6 1 5 0 107.947 -0.630 -0.002 0.001 0.436
H32 C6 #8 O1 5 1 6 0 107.947 -0.630 0.001 0.000 0.013
C5 C6 #8 H31 1 1 5 0 111.258 0.709 0.015 0.006 0.227
H31 C6 #8 C5 5 1 1 0 111.258 0.709 0.002 0.000 0.070
C5 C6 #8 H32 1 1 5 0 109.929 -0.620 0.015 -0.005 0.227
H32 C6 #8 C5 5 1 1 0 109.929 -0.620 0.001 0.000 0.070
H31 C6 #8 H32 5 1 5 0 107.714 -1.122 0.002 -0.001 0.115
H32 C6 #8 H31 5 1 5 0 107.714 -1.122 0.001 0.000 0.115
N3 C7 #9 C8 8 1 1 0 112.020 3.730 0.019 0.049 0.282
C8 C7 #9 N3 1 1 8 0 112.020 3.730 0.030 0.038 0.136
N3 C7 #9 C9 8 1 37 0 114.159 3.167 0.019 0.045 0.300
C9 C7 #9 N3 37 1 8 0 114.159 3.167 0.037 0.088 0.300
N3 C7 #9 H7 8 1 5 0 106.676 -3.621 0.019 -0.061 0.358
H7 C7 #9 N3 5 1 8 0 106.676 -3.621 0.006 -0.002 0.027
C8 C7 #9 C9 1 1 37 0 113.676 5.059 0.030 0.058 0.152
C9 C7 #9 C8 37 1 1 0 113.676 5.059 0.037 0.122 0.260
C8 C7 #9 H7 1 1 5 0 102.944 -7.605 0.030 -0.130 0.227
H7 C7 #9 C8 5 1 1 0 102.944 -7.605 0.006 -0.009 0.070
C9 C7 #9 H7 37 1 5 0 106.278 -3.213 0.037 -0.085 0.287
H7 C7 #9 C9 5 1 37 0 106.278 -3.213 0.006 -0.004 0.074
C7 C8 #10 H81 1 1 5 0 113.491 2.942 0.030 0.050 0.227
H81 C8 #10 C7 5 1 1 0 113.491 2.942 0.001 0.000 0.070
C7 C8 #10 H82 1 1 5 0 110.531 -0.018 0.030 0.000 0.227
H82 C8 #10 C7 5 1 1 0 110.531 -0.018 0.003 0.000 0.070
C7 C8 #10 H83 1 1 5 0 110.372 -0.177 0.030 -0.003 0.227
H83 C8 #10 C7 5 1 1 0 110.372 -0.177 0.003 0.000 0.070
H81 C8 #10 H82 5 1 5 0 107.622 -1.214 0.001 0.000 0.115
H82 C8 #10 H81 5 1 5 0 107.622 -1.214 0.003 -0.001 0.115
H81 C8 #10 H83 5 1 5 0 107.150 -1.686 0.001 0.000 0.115
H83 C8 #10 H81 5 1 5 0 107.150 -1.686 0.003 -0.002 0.115
H82 C8 #10 H83 5 1 5 0 107.424 -1.412 0.003 -0.001 0.115
H83 C8 #10 H82 5 1 5 0 107.424 -1.412 0.003 -0.001 0.115
C7 C9 #11 C10 1 37 37 0 122.563 2.144 0.037 0.096 0.485
C10 C9 #11 C7 37 37 1 0 122.563 2.144 0.030 0.050 0.311
C7 C9 #11 C14 1 37 37 0 119.290 -1.129 0.037 -0.051 0.485
C14 C9 #11 C7 37 37 1 0 119.290 -1.129 0.032 -0.028 0.311
C10 C9 #11 C14 37 37 37 0 118.142 -1.835 0.030 0.057 -0.411
C14 C9 #11 C10 37 37 37 0 118.142 -1.835 0.032 0.061 -0.411
C9 C10 #12 C11 37 37 37 0 120.838 0.861 0.030 -0.027 -0.411
C11 C10 #12 C9 37 37 37 0 120.838 0.861 0.023 -0.021 -0.411
C9 C10 #12 H10 37 37 5 0 120.887 0.316 0.030 0.006 0.250
H10 C10 #12 C9 5 37 37 0 120.887 0.316 0.003 0.001 0.279
C11 C10 #12 H10 37 37 5 0 118.274 -2.297 0.023 -0.033 0.250
H10 C10 #12 C11 5 37 37 0 118.274 -2.297 0.003 -0.004 0.279
C10 C11 #13 C12 37 37 37 0 120.167 0.190 0.023 -0.005 -0.411
C12 C11 #13 C10 37 37 37 0 120.167 0.190 0.018 -0.004 -0.411
C10 C11 #13 H11 37 37 5 0 119.962 -0.609 0.023 -0.009 0.250
H11 C11 #13 C10 5 37 37 0 119.962 -0.609 0.003 -0.001 0.279
C12 C11 #13 H11 37 37 5 0 119.871 -0.700 0.018 -0.008 0.250
H11 C11 #13 C12 5 37 37 0 119.871 -0.700 0.003 -0.002 0.279
C11 C12 #14 C13 37 37 37 0 119.836 -0.141 0.018 0.003 -0.411
C13 C12 #14 C11 37 37 37 0 119.836 -0.141 0.018 0.003 -0.411
C11 C12 #14 H12 37 37 5 0 120.130 -0.441 0.018 -0.005 0.250
H12 C12 #14 C11 5 37 37 0 120.130 -0.441 0.003 -0.001 0.279
C13 C12 #14 H12 37 37 5 0 120.033 -0.538 0.018 -0.006 0.250
H12 C12 #14 C13 5 37 37 0 120.033 -0.538 0.003 -0.001 0.279
C12 C13 #15 C14 37 37 37 0 120.061 0.084 0.018 -0.002 -0.411
C14 C13 #15 C12 37 37 37 0 120.061 0.084 0.022 -0.002 -0.411
C12 C13 #15 H13 37 37 5 0 120.079 -0.492 0.018 -0.005 0.250
H13 C13 #15 C12 5 37 37 0 120.079 -0.492 0.003 -0.001 0.279
C14 C13 #15 H13 37 37 5 0 119.859 -0.712 0.022 -0.010 0.250
H13 C13 #15 C14 5 37 37 0 119.859 -0.712 0.003 -0.002 0.279
C9 C14 #16 C13 37 37 37 0 120.955 0.978 0.032 -0.032 -0.411
C13 C14 #16 C9 37 37 37 0 120.955 0.978 0.022 -0.022 -0.411
C9 C14 #16 H14 37 37 5 0 120.440 -0.131 0.032 -0.003 0.250
H14 C14 #16 C9 5 37 37 0 120.440 -0.131 0.005 0.000 0.279
C13 C14 #16 H14 37 37 5 0 118.605 -1.966 0.022 -0.027 0.250
H14 C14 #16 C13 5 37 37 0 118.605 -1.966 0.005 -0.007 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1478
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
P2 N3 C4 C7 #9 25 8 1 1 -34.978 0.000 0.000
P2 N3 C7 C4 #6 25 8 1 1 35.453 0.000 0.000
C4 N3 C7 P2 #4 1 8 1 25 -35.067 0.000 0.000
C7 C9 C10 C14 #16 1 37 37 37 -0.695 0.000 0.040
C7 C9 C14 C10 #12 1 37 37 37 0.672 0.000 0.040
C10 C9 C14 C7 #9 37 37 37 1 -0.665 0.000 0.040
C9 C10 C11 H10 #27 37 37 37 5 0.246 0.000 0.015
C9 C10 H10 C11 #13 37 37 5 37 -0.246 0.000 0.015
C11 C10 H10 C9 #11 37 37 5 37 0.240 0.000 0.015
C10 C11 C12 H11 #28 37 37 37 5 0.000 0.000 0.015
C10 C11 H11 C12 #14 37 37 5 37 0.000 0.000 0.015
C12 C11 H11 C10 #12 37 37 5 37 0.000 0.000 0.015
C11 C12 C13 H12 #29 37 37 37 5 0.063 0.000 0.015
C11 C12 H12 C13 #15 37 37 5 37 -0.064 0.000 0.015
C13 C12 H12 C11 #13 37 37 5 37 0.063 0.000 0.015
C12 C13 C14 H13 #30 37 37 37 5 0.078 0.000 0.015
C12 C13 H13 C14 #16 37 37 5 37 -0.078 0.000 0.015
C14 C13 H13 C12 #14 37 37 5 37 0.078 0.000 0.015
C9 C14 C13 H14 #31 37 37 37 5 -0.076 0.000 0.015
C9 C14 H14 C13 #15 37 37 5 37 0.075 0.000 0.015
C13 C14 H14 C9 #11 37 37 5 37 -0.074 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0013
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
F1 P2 #4 O1 #3 C6 11 25 6 1 0 60.260 0.000 0.000 0.000 0.650
F1 P2 #4 N3 #5 C4 11 25 8 1 0 -59.467 0.000 0.000 0.000 0.316
F1 P2 #4 N3 #5 C7 11 25 8 1 0 80.660 0.084 0.000 0.000 0.316
O11 P2 #4 O1 #3 C6 32 25 6 1 0 178.585 0.002 1.205 0.914 0.612
O11 P2 #4 N3 #5 C4 32 25 8 1 0 176.119 0.003 0.000 0.000 0.316
O11 P2 #4 N3 #5 C7 32 25 8 1 0 -43.755 0.054 0.000 0.000 0.316
O1 P2 #4 N3 #5 C4 6 25 8 1 0 47.794 0.031 0.000 0.000 0.316
O1 P2 #4 N3 #5 C7 6 25 8 1 0 -172.079 0.013 0.000 0.000 0.316
O1 C6 #8 C5 #7 C4 6 1 1 1 0 -59.955 0.800 -0.688 1.757 0.477
O1 C6 #8 C5 #7 H51 6 1 1 5 0 178.367 0.001 -0.654 1.072 0.279
O1 C6 #8 C5 #7 H52 6 1 1 5 0 60.775 0.330 -0.654 1.072 0.279
P2 O1 #3 C6 #8 C5 25 6 1 1 0 57.896 0.001 0.000 0.000 0.200
P2 O1 #3 C6 #8 H31 25 6 1 5 0 -64.918 0.001 0.000 0.000 0.061
P2 O1 #3 C6 #8 H32 25 6 1 5 0 178.193 0.000 0.000 0.000 0.061
P2 N3 #5 C4 #6 C5 25 8 1 1 0 -53.834 -0.183 0.000 -0.300 0.500
P2 N3 #5 C4 #6 H41 25 8 1 5 0 66.824 -0.238 0.000 -0.300 0.500
P2 N3 #5 C4 #6 H42 25 8 1 5 0 -173.069 0.012 0.000 -0.300 0.500
P2 N3 #5 C7 #9 C8 25 8 1 1 0 152.527 0.153 0.000 -0.300 0.500
P2 N3 #5 C7 #9 C9 25 8 1 37 0 -76.466 -0.196 0.000 -0.300 0.500
P2 N3 #5 C7 #9 H7 25 8 1 5 0 40.603 -0.009 0.000 -0.300 0.500
N3 P2 #4 O1 #3 C6 8 25 6 1 0 -49.959 0.044 0.000 0.000 0.650
N3 C4 #6 C5 #7 C6 8 1 1 1 0 57.867 -1.150 -1.420 -0.092 1.101
N3 C4 #6 C5 #7 H51 8 1 1 5 0 179.603 0.000 -0.744 -1.235 0.337
N3 C4 #6 C5 #7 H52 8 1 1 5 0 -63.121 -1.521 -0.744 -1.235 0.337
N3 C7 #9 C8 #10 H81 8 1 1 5 0 67.086 -1.553 -0.744 -1.235 0.337
N3 C7 #9 C8 #10 H82 8 1 1 5 0 -53.928 -1.389 -0.744 -1.235 0.337
N3 C7 #9 C8 #10 H83 8 1 1 5 0 -172.624 -0.011 -0.744 -1.235 0.337
N3 C7 #9 C9 #11 C10 8 1 37 37 0 -88.600 0.093 0.000 0.000 0.200
N3 C7 #9 C9 #11 C14 8 1 37 37 0 90.603 0.103 0.000 0.000 0.200
C4 N3 #5 C7 #9 C8 1 8 1 1 0 -67.453 0.377 -0.439 0.786 0.272
C4 N3 #5 C7 #9 C9 1 8 1 37 0 63.554 -0.236 0.000 -0.300 0.500
C4 N3 #5 C7 #9 H7 1 8 1 5 0 -179.377 0.000 0.393 -0.385 0.562
C4 C5 #7 C6 #8 H31 1 1 1 5 0 61.709 -0.017 0.639 -0.630 0.264
C4 C5 #7 C6 #8 H32 1 1 1 5 0 -179.059 0.000 0.639 -0.630 0.264
C5 C4 #6 N3 #5 C7 1 1 8 1 0 165.588 0.079 -0.439 0.786 0.272
C6 C5 #7 C4 #6 H41 1 1 1 5 0 -63.828 -0.044 0.639 -0.630 0.264
C6 C5 #7 C4 #6 H42 1 1 1 5 0 179.885 0.000 0.639 -0.630 0.264
C7 N3 #5 C4 #6 H41 1 8 1 5 0 -73.754 -0.034 0.393 -0.385 0.562
C7 N3 #5 C4 #6 H42 1 8 1 5 0 46.353 0.199 0.393 -0.385 0.562
C7 C9 #11 C10 #12 C11 1 37 37 37 0 179.417 0.001 0.000 7.000 0.000
C7 C9 #11 C10 #12 H10 1 37 37 5 0 -0.296 0.000 0.000 7.000 0.000
C7 C9 #11 C14 #16 C13 1 37 37 37 0 -179.382 0.001 0.000 7.000 0.000
C7 C9 #11 C14 #16 H14 1 37 37 5 0 0.530 0.001 0.000 7.000 0.000
C8 C7 #9 C9 #11 C10 1 1 37 37 0 41.593 0.198 0.000 0.449 0.000
C8 C7 #9 C9 #11 C14 1 1 37 37 0 -139.204 0.192 0.000 0.449 0.000
C9 C7 #9 C8 #10 H81 37 1 1 5 0 -64.166 0.005 0.000 0.000 0.389
C9 C7 #9 C8 #10 H82 37 1 1 5 0 174.819 0.007 0.000 0.000 0.389
C9 C7 #9 C8 #10 H83 37 1 1 5 0 56.124 0.004 0.000 0.000 0.389
C9 C10 #12 C11 #13 C12 37 37 37 37 0 -0.130 0.000 0.000 7.000 0.000
C9 C10 #12 C11 #13 H11 37 37 37 5 0 179.933 0.000 0.000 7.000 0.000
C9 C14 #16 C13 #15 C12 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C9 C14 #16 C13 #15 H13 37 37 37 5 0 179.915 0.000 0.000 7.000 0.000
C10 C9 #11 C7 #9 H7 37 37 1 5 0 154.102 0.074 0.000 -0.420 0.391
C10 C9 #11 C14 #16 C13 37 37 37 37 0 -0.144 0.000 0.000 7.000 0.000
C10 C9 #11 C14 #16 H14 37 37 37 5 0 179.768 0.000 0.000 7.000 0.000
C10 C11 #13 C12 #14 C13 37 37 37 37 0 -0.013 0.000 0.000 7.000 0.000
C10 C11 #13 C12 #14 H12 37 37 37 5 0 -179.940 0.000 0.000 7.000 0.000
C11 C10 #12 C9 #11 C14 37 37 37 37 0 0.206 0.000 0.000 7.000 0.000
C11 C12 #14 C13 #15 C14 37 37 37 37 0 0.075 0.000 0.000 7.000 0.000
C11 C12 #14 C13 #15 H13 37 37 37 5 0 -179.835 0.000 0.000 7.000 0.000
C12 C11 #13 C10 #12 H10 37 37 37 5 0 179.591 0.000 0.000 7.000 0.000
C12 C13 #15 C14 #16 H14 37 37 37 5 0 -179.908 0.000 0.000 7.000 0.000
C13 C12 #14 C11 #13 H11 37 37 37 5 0 179.924 0.000 0.000 7.000 0.000
C14 C9 #11 C7 #9 H7 37 37 1 5 0 -26.696 0.144 0.000 -0.420 0.391
C14 C9 #11 C10 #12 H10 37 37 37 5 0 -179.508 0.001 0.000 7.000 0.000
C14 C13 #15 C12 #14 H12 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
H31 C6 #8 C5 #7 H51 5 1 1 5 0 -59.970 -0.826 0.284 -1.386 0.314
H31 C6 #8 C5 #7 H52 5 1 1 5 0 -177.561 -0.001 0.284 -1.386 0.314
H32 C6 #8 C5 #7 H51 5 1 1 5 0 59.262 -0.809 0.284 -1.386 0.314
H32 C6 #8 C5 #7 H52 5 1 1 5 0 -58.330 -0.787 0.284 -1.386 0.314
H41 C4 #6 C5 #7 H51 5 1 1 5 0 57.908 -0.776 0.284 -1.386 0.314
H41 C4 #6 C5 #7 H52 5 1 1 5 0 175.184 -0.004 0.284 -1.386 0.314
H42 C4 #6 C5 #7 H51 5 1 1 5 0 -58.379 -0.788 0.284 -1.386 0.314
H42 C4 #6 C5 #7 H52 5 1 1 5 0 58.897 -0.801 0.284 -1.386 0.314
H7 C7 #9 C8 #10 H81 5 1 1 5 0 -178.673 0.000 0.284 -1.386 0.314
H7 C7 #9 C8 #10 H82 5 1 1 5 0 60.312 -0.834 0.284 -1.386 0.314
H7 C7 #9 C8 #10 H83 5 1 1 5 0 -58.383 -0.788 0.284 -1.386 0.314
H10 C10 #12 C11 #13 H11 5 37 37 5 0 -0.347 0.000 0.000 7.000 0.000
H11 C11 #13 C12 #14 H12 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H12 C12 #14 C13 #15 H13 5 37 37 5 0 0.092 0.000 0.000 7.000 0.000
H13 C13 #15 C14 #16 H14 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -9.9878
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-85.634 25.096 60.357 -35.261 -107.062 -3.668
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #6 F1 #1 3.040 0.100 0.413 -0.313 -7.160 3.604 0.052
C4 #6 O11 #2 3.977 -0.064 0.038 -0.101 -11.688 3.795 0.069
C4 #6 O1 #3 2.937 0.622 1.309 -0.687 -12.409 3.771 0.068
C5 #7 F1 #1 3.553 -0.051 0.062 -0.113 0.000 3.604 0.052
C5 #7 O11 #2 4.377 -0.043 0.011 -0.054 0.000 3.795 0.069
C5 #7 P2 #4 2.997 1.174 2.486 -1.312 0.000 3.842 0.131
C6 #8 F1 #1 2.923 0.240 0.642 -0.403 -7.717 3.604 0.052
C6 #8 O11 #2 3.873 -0.068 0.053 -0.121 -12.443 3.795 0.069
C6 #8 N3 #5 2.935 1.368 2.376 -1.009 -18.875 3.984 0.070
C7 #9 F1 #1 3.287 -0.025 0.163 -0.188 -10.153 3.604 0.052
C7 #9 O11 #2 3.174 0.166 0.607 -0.441 -22.357 3.795 0.069
C7 #9 O1 #3 3.953 -0.063 0.037 -0.100 -14.180 3.771 0.068
C7 #9 C5 #7 3.795 -0.064 0.108 -0.173 0.000 3.938 0.068
C7 #9 C6 #8 4.379 -0.051 0.017 -0.068 8.681 3.938 0.068
C8 #10 P2 #4 3.954 -0.127 0.091 -0.217 0.000 3.842 0.131
C8 #10 C4 #6 3.078 0.587 1.257 -0.670 0.000 3.938 0.068
C8 #10 C5 #7 4.318 -0.054 0.020 -0.074 0.000 3.938 0.068
C9 #11 F1 #1 3.246 0.058 0.305 -0.247 4.757 3.797 0.045
C9 #11 O11 #2 3.911 -0.064 0.074 -0.139 8.422 3.955 0.064
C9 #11 P2 #4 3.335 0.314 1.119 -0.805 -16.554 3.995 0.125
C9 #11 C4 #6 3.072 0.969 1.799 -0.830 -3.091 4.075 0.067
C9 #11 C5 #7 4.538 -0.049 0.016 -0.066 0.000 4.075 0.067
C10 #12 F1 #1 4.129 -0.036 0.015 -0.051 3.922 3.797 0.045
C10 #12 P2 #4 4.420 -0.095 0.033 -0.128 -17.473 3.995 0.125
C10 #12 N3 #5 3.379 0.252 0.751 -0.498 8.803 4.115 0.069
C10 #12 C4 #6 3.359 0.224 0.691 -0.467 -3.945 4.075 0.067
C10 #12 C8 #10 3.046 1.082 1.957 -0.875 0.000 4.075 0.067
C11 #13 N3 #5 4.613 -0.050 0.016 -0.065 8.629 4.115 0.069
C11 #13 C4 #6 4.523 -0.050 0.017 -0.067 -2.941 4.075 0.067
C11 #13 C7 #9 3.848 -0.056 0.137 -0.193 -3.963 4.075 0.067
C11 #13 C8 #10 4.397 -0.056 0.025 -0.081 0.000 4.075 0.067
C12 #14 C7 #9 4.339 -0.059 0.030 -0.088 -4.693 4.075 0.067
C12 #14 C9 #11 2.817 3.670 5.432 -1.763 1.870 4.193 0.068
C13 #15 F1 #1 3.917 -0.043 0.030 -0.073 4.131 3.797 0.045
C13 #15 P2 #4 4.718 -0.069 0.014 -0.083 -16.383 3.995 0.125
C13 #15 N3 #5 4.595 -0.051 0.016 -0.067 8.664 4.115 0.069
C13 #15 C7 #9 3.822 -0.053 0.149 -0.202 -3.989 4.075 0.067
C13 #15 C10 #12 2.787 4.071 5.956 -1.886 1.975 4.193 0.068
C14 #16 F1 #1 3.113 0.168 0.492 -0.324 5.181 3.797 0.045
C14 #16 O11 #2 3.760 -0.057 0.122 -0.179 9.150 3.955 0.064
C14 #16 P2 #4 3.545 0.007 0.550 -0.543 -21.729 3.995 0.125
C14 #16 N3 #5 3.353 0.293 0.817 -0.523 8.868 4.115 0.069
C14 #16 C4 #6 4.111 -0.066 0.059 -0.126 -3.232 4.075 0.067
C14 #16 C8 #10 3.755 -0.041 0.185 -0.227 0.000 4.075 0.067
C14 #16 C11 #13 2.784 4.113 6.011 -1.899 1.977 4.193 0.068
H31 #17 F1 #1 2.561 0.043 0.258 -0.215 0.000 2.981 0.040
H31 #17 P2 #4 2.838 0.211 0.642 -0.430 0.000 3.449 0.061
H31 #17 N3 #5 3.329 -0.011 0.093 -0.104 0.000 3.667 0.028
H31 #17 C4 #6 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H32 #18 P2 #4 3.500 -0.060 0.050 -0.110 0.000 3.449 0.061
H32 #18 N3 #5 3.927 -0.024 0.011 -0.035 0.000 3.667 0.028
H32 #18 C4 #6 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H41 #19 F1 #1 2.736 -0.023 0.117 -0.140 0.000 2.981 0.040
H41 #19 O1 #3 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035
H41 #19 P2 #4 2.922 0.104 0.461 -0.357 0.000 3.449 0.061
H41 #19 C6 #8 2.798 0.265 0.552 -0.288 0.000 3.599 0.028
H41 #19 C7 #9 2.862 0.184 0.432 -0.248 0.000 3.599 0.028
H41 #19 C8 #10 3.675 -0.028 0.021 -0.049 0.000 3.599 0.028
H41 #19 C9 #11 2.889 0.311 0.597 -0.287 0.000 3.793 0.025
H41 #19 C10 #12 2.940 0.242 0.498 -0.256 0.000 3.793 0.025
H41 #19 C11 #13 3.862 -0.024 0.019 -0.044 0.000 3.793 0.025
H41 #19 C14 #16 3.790 -0.025 0.025 -0.049 0.000 3.793 0.025
H41 #19 H31 #17 2.632 0.002 0.097 -0.095 0.000 2.970 0.022
H42 #20 P2 #4 3.579 -0.058 0.038 -0.095 0.000 3.449 0.061
H42 #20 C6 #8 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H42 #20 C7 #9 2.678 0.484 0.864 -0.380 0.000 3.599 0.028
H42 #20 C8 #10 2.706 0.423 0.778 -0.356 0.000 3.599 0.028
H42 #20 C9 #11 3.303 0.015 0.136 -0.121 0.000 3.793 0.025
H42 #20 C10 #12 3.288 0.019 0.143 -0.125 0.000 3.793 0.025
H51 #21 O1 #3 3.356 -0.035 0.031 -0.066 0.000 3.325 0.035
H51 #21 N3 #5 3.398 -0.019 0.072 -0.091 0.000 3.667 0.028
H51 #21 H31 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H51 #21 H32 #18 2.482 0.053 0.191 -0.138 0.000 2.970 0.022
H51 #21 H41 #19 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H51 #21 H42 #20 2.443 0.076 0.229 -0.154 0.000 2.970 0.022
H52 #22 O1 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H52 #22 P2 #4 3.355 -0.059 0.086 -0.145 0.000 3.449 0.061
H52 #22 N3 #5 2.719 0.500 0.884 -0.384 0.000 3.667 0.028
H52 #22 H31 #17 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022
H52 #22 H32 #18 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H52 #22 H41 #19 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H52 #22 H42 #20 2.438 0.079 0.235 -0.156 0.000 2.970 0.022
H7 #23 O11 #2 2.654 0.262 0.585 -0.323 0.000 3.368 0.034
H7 #23 P2 #4 2.695 0.527 1.126 -0.600 0.000 3.449 0.061
H7 #23 C4 #6 3.382 -0.023 0.062 -0.084 0.000 3.599 0.028
H7 #23 C10 #12 3.384 -0.002 0.102 -0.103 0.000 3.793 0.025
H7 #23 C13 #15 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025
H7 #23 C14 #16 2.579 1.179 1.770 -0.592 0.000 3.793 0.025
H81 #24 N3 #5 2.859 0.250 0.529 -0.279 0.000 3.667 0.028
H81 #24 C4 #6 2.894 0.152 0.383 -0.231 0.000 3.599 0.028
H81 #24 C9 #11 2.901 0.293 0.572 -0.279 0.000 3.793 0.025
H81 #24 C10 #12 2.890 0.309 0.595 -0.286 0.000 3.793 0.025
H81 #24 H42 #20 2.180 0.441 0.759 -0.319 0.000 2.970 0.022
H81 #24 H7 #23 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022
H82 #25 N3 #5 2.717 0.506 0.892 -0.386 0.000 3.667 0.028
H82 #25 C4 #6 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028
H82 #25 C9 #11 3.503 -0.016 0.067 -0.083 0.000 3.793 0.025
H82 #25 H42 #20 3.040 -0.021 0.016 -0.037 0.000 2.970 0.022
H82 #25 H7 #23 2.411 0.098 0.265 -0.167 0.000 2.970 0.022
H83 #26 N3 #5 3.434 -0.022 0.063 -0.085 0.000 3.667 0.028
H83 #26 C9 #11 2.795 0.480 0.835 -0.355 0.000 3.793 0.025
H83 #26 C10 #12 3.206 0.045 0.192 -0.147 0.000 3.793 0.025
H83 #26 C14 #16 3.814 -0.025 0.023 -0.047 0.000 3.793 0.025
H83 #26 H7 #23 2.396 0.111 0.284 -0.174 0.000 2.970 0.022
H10 #27 N3 #5 3.471 -0.024 0.055 -0.079 -11.429 3.667 0.028
H10 #27 C4 #6 3.141 0.015 0.151 -0.136 4.215 3.599 0.028
H10 #27 C7 #9 2.804 0.256 0.540 -0.283 5.413 3.599 0.028
H10 #27 C8 #10 2.809 0.249 0.529 -0.280 0.000 3.599 0.028
H10 #27 C12 #14 3.390 -0.003 0.100 -0.102 -1.629 3.793 0.025
H10 #27 C13 #15 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H10 #27 C14 #16 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025
H10 #27 H41 #19 2.871 -0.021 0.033 -0.054 0.000 2.970 0.022
H10 #27 H42 #20 2.734 -0.013 0.061 -0.074 0.000 2.970 0.022
H10 #27 H81 #24 2.277 0.249 0.490 -0.241 0.000 2.970 0.022
H10 #27 H83 #26 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022
H11 #28 C9 #11 3.419 -0.007 0.090 -0.097 -1.546 3.793 0.025
H11 #28 C13 #15 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H11 #28 C14 #16 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H11 #28 H10 #27 2.455 0.068 0.217 -0.149 2.237 2.970 0.022
H12 #29 C9 #11 3.903 -0.024 0.017 -0.041 -1.808 3.793 0.025
H12 #29 C10 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #29 C14 #16 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H12 #29 H11 #28 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H13 #30 C9 #11 3.420 -0.007 0.089 -0.097 -1.545 3.793 0.025
H13 #30 C10 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H13 #30 C11 #13 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H13 #30 H12 #29 2.480 0.054 0.193 -0.139 2.214 2.970 0.022
H14 #31 F1 #1 2.977 -0.040 0.041 -0.081 -5.413 2.981 0.040
H14 #31 O11 #2 3.029 -0.008 0.129 -0.137 -11.323 3.368 0.034
H14 #31 P2 #4 3.222 -0.046 0.143 -0.189 23.873 3.449 0.061
H14 #31 N3 #5 3.421 -0.021 0.067 -0.087 -11.595 3.667 0.028
H14 #31 C7 #9 2.731 0.374 0.709 -0.336 5.555 3.599 0.028
H14 #31 C10 #12 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H14 #31 C11 #13 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H14 #31 C12 #14 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H14 #31 H7 #23 2.366 0.138 0.327 -0.189 0.000 2.970 0.022
H14 #31 H13 #30 2.459 0.066 0.213 -0.147 2.233 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-DIMETHYLAMINO-2,2,3,4,4-PENTAMETHYL-1LAMBDA-5--PHOSPHETAN 981051409
New Structure Name/Conformational Index: DACYIP
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S9 #1 S-P P1 #2 PTET N7 #3 NR C2 #4 CR4R
C3 #5 CR4R C4 #6 CR C5 #7 CR C6 #8 CR
C8 #9 CR H31 #10 HC H41 #11 HC H42 #12 HC
H43 #13 HC H51 #14 HC H52 #15 HC H53 #16 HC
H61 #17 HC H62 #18 HC H81 #19 HC H82 #20 HC
H83 #21 HC C2G #22 CR4R C8G #23 CR H62G #24 HC
C4G #25 CR C5G #26 CR H81G #27 HC H82G #28 HC
H83G #29 HC H41G #30 HC H42G #31 HC H43G #32 HC
H51G #33 HC H52G #34 HC H53G #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S9 #1 72 P1 #2 25 N7 #3 8 C2 #4 20
C3 #5 20 C4 #6 1 C5 #7 1 C6 #8 1
C8 #9 1 H31 #10 5 H41 #11 5 H42 #12 5
H43 #13 5 H51 #14 5 H52 #15 5 H53 #16 5
H61 #17 5 H62 #18 5 H81 #19 5 H82 #20 5
H83 #21 5 C2G #22 20 C8G #23 1 H62G #24 5
C4G #25 1 C5G #26 1 H81G #27 5 H82G #28 5
H83G #29 5 H41G #30 5 H42G #31 5 H43G #32 5
H51G #33 5 H52G #34 5 H53G #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S9 #1 0.000 P1 #2 0.000 N7 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C8 #9 0.000 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000
H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000
H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 C2G #22 0.000 C8G #23 0.000 H62G #24 0.000
C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000
H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000
H51G #33 0.000 H52G #34 0.000 H53G #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S9 #1 -0.677 P1 #2 1.007 N7 #3 -0.808 C2 #4 -0.031
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C8 #9 0.270 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000
H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000
H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 C2G #22 -0.031 C8G #23 0.270 H62G #24 0.000
C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000
H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000
H51G #33 0.000 H52G #34 0.000 H53G #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 7.01610
Bond Stretching 3.28041
Angle Bending 7.32866
Out-of-Plane Bending 0.00000
Stretch-Bend 0.54878
Bond Torsion
Rotatable Bonds 0.59653
Ring Bonds 5.16306
Total Torsion 5.75959
Nonbonded
vdW Repulsion 56.73419
vdW Attraction -39.57983
Net vdW 17.15435
Electrostatic -27.05569
RMS gradient = 2.47E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S9 #1 P1 #2 72 25 0 1.961 1.950 0.011 0.030 3.744
P1 #2 N7 #3 25 8 0 1.671 1.660 0.011 0.042 4.629
P1 #2 C2 #4 25 20 0 1.854 1.838 0.016 0.046 2.718
P1 #2 C2G #22 25 20 0 1.854 1.838 0.016 0.046 2.718
N7 #3 C8 #9 8 1 0 1.466 1.451 0.015 0.076 5.084
N7 #3 C8G #23 8 1 0 1.466 1.451 0.015 0.077 5.084
C2 #4 C3 #5 20 20 0 1.585 1.526 0.059 0.810 3.663
C2 #4 C4 #6 20 1 0 1.535 1.504 0.031 0.310 4.650
C2 #4 C5 #7 20 1 0 1.532 1.504 0.028 0.244 4.650
C3 #5 C6 #8 20 1 0 1.526 1.504 0.022 0.159 4.650
C3 #5 H31 #10 20 5 0 1.104 1.093 0.011 0.038 4.852
C3 #5 C2G #22 20 20 0 1.585 1.526 0.059 0.808 3.663
C4 #6 H41 #11 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #6 H42 #12 1 5 0 1.096 1.093 0.003 0.002 4.766
C4 #6 H43 #13 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #7 H51 #14 1 5 0 1.088 1.093 -0.005 0.007 4.766
C5 #7 H52 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H53 #16 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #8 H61 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #8 H62 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #8 H62G #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #9 H81 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #9 H82 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #9 H83 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C2G #22 C4G #25 20 1 0 1.535 1.504 0.031 0.310 4.650
C2G #22 C5G #26 20 1 0 1.532 1.504 0.028 0.244 4.650
C8G #23 H81G #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C8G #23 H82G #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C8G #23 H83G #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C4G #25 H41G #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C4G #25 H42G #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C4G #25 H43G #32 1 5 0 1.095 1.093 0.002 0.002 4.766
C5G #26 H51G #33 1 5 0 1.088 1.093 -0.005 0.007 4.766
C5G #26 H52G #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C5G #26 H53G #35 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.2804
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S9 P1 #2 N7 72 25 8 0 115.840 117.767 -1.927 0.081 0.977
S9 P1 #2 C2 72 25 20 0 116.019 111.595 4.424 0.401 0.965
S9 P1 #2 C2G 72 25 20 0 116.018 111.595 4.423 0.401 0.965
N7 P1 #2 C2 8 25 20 0 111.731 108.094 3.637 0.285 1.010
N7 P1 #2 C2G 8 25 20 0 111.730 108.094 3.636 0.285 1.010
C2 P1 #2 C2G 20 25 20 4 80.613 85.039 -4.426 0.540 1.220
P1 N7 #3 C8 25 8 1 0 116.664 117.482 -0.818 0.013 0.865
P1 N7 #3 C8G 25 8 1 0 116.665 117.482 -0.817 0.013 0.865
C8 N7 #3 C8G 1 8 1 0 108.072 107.018 1.054 0.026 1.090
P1 C2 #4 C3 25 20 20 4 85.454 84.818 0.636 0.010 1.181
P1 C2 #4 C4 25 20 1 0 116.032 116.096 -0.064 0.000 0.744
P1 C2 #4 C5 25 20 1 0 116.804 116.096 0.708 0.008 0.744
C3 C2 #4 C4 20 20 1 0 111.828 113.313 -1.485 0.025 0.502
C3 C2 #4 C5 20 20 1 0 117.071 113.313 3.758 0.151 0.502
C4 C2 #4 C5 1 20 1 0 108.374 113.131 -4.757 0.483 0.943
C2 C3 #5 C6 20 20 1 0 117.096 113.313 3.783 0.153 0.502
C2 C3 #5 H31 20 20 5 0 109.722 113.940 -4.218 0.226 0.564
C2 C3 #5 C2G 20 20 20 4 98.338 90.294 8.044 1.538 1.149
C6 C3 #5 H31 1 20 5 0 104.768 114.057 -9.289 0.840 0.417
C6 C3 #5 C2G 1 20 20 0 117.097 113.313 3.784 0.153 0.502
H31 C3 #5 C2G 5 20 20 0 109.723 113.940 -4.217 0.226 0.564
C2 C4 #6 H41 20 1 5 0 112.334 111.000 1.334 0.027 0.706
C2 C4 #6 H42 20 1 5 0 110.789 111.000 -0.211 0.001 0.706
C2 C4 #6 H43 20 1 5 0 110.613 111.000 -0.387 0.002 0.706
H41 C4 #6 H42 5 1 5 0 106.962 108.836 -1.874 0.040 0.516
H41 C4 #6 H43 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
H42 C4 #6 H43 5 1 5 0 108.058 108.836 -0.778 0.007 0.516
C2 C5 #7 H51 20 1 5 0 113.217 111.000 2.217 0.075 0.706
C2 C5 #7 H52 20 1 5 0 110.904 111.000 -0.096 0.000 0.706
C2 C5 #7 H53 20 1 5 0 110.880 111.000 -0.120 0.000 0.706
H51 C5 #7 H52 5 1 5 0 107.035 108.836 -1.801 0.037 0.516
H51 C5 #7 H53 5 1 5 0 107.568 108.836 -1.268 0.018 0.516
H52 C5 #7 H53 5 1 5 0 106.942 108.836 -1.894 0.041 0.516
C3 C6 #8 H61 20 1 5 0 112.076 111.000 1.076 0.018 0.706
C3 C6 #8 H62 20 1 5 0 110.471 111.000 -0.529 0.004 0.706
C3 C6 #8 H62G 20 1 5 0 110.475 111.000 -0.525 0.004 0.706
H61 C6 #8 H62 5 1 5 0 107.951 108.836 -0.885 0.009 0.516
H61 C6 #8 H62G 5 1 5 0 107.949 108.836 -0.887 0.009 0.516
H62 C6 #8 H62G 5 1 5 0 107.770 108.836 -1.066 0.013 0.516
N7 C8 #9 H81 8 1 5 0 110.875 110.297 0.578 0.005 0.653
N7 C8 #9 H82 8 1 5 0 110.920 110.297 0.623 0.006 0.653
N7 C8 #9 H83 8 1 5 0 111.791 110.297 1.494 0.032 0.653
H81 C8 #9 H82 5 1 5 0 106.879 108.836 -1.957 0.044 0.516
H81 C8 #9 H83 5 1 5 0 108.682 108.836 -0.154 0.000 0.516
H82 C8 #9 H83 5 1 5 0 107.502 108.836 -1.334 0.020 0.516
P1 C2G #22 C3 25 20 20 4 85.454 84.818 0.636 0.010 1.181
P1 C2G #22 C4G 25 20 1 0 116.031 116.096 -0.065 0.000 0.744
P1 C2G #22 C5G 25 20 1 0 116.802 116.096 0.706 0.008 0.744
C3 C2G #22 C4G 20 20 1 0 111.828 113.313 -1.485 0.025 0.502
C3 C2G #22 C5G 20 20 1 0 117.073 113.313 3.760 0.152 0.502
C4G C2G #22 C5G 1 20 1 0 108.375 113.131 -4.756 0.483 0.943
N7 C8G #23 H81G 8 1 5 0 110.875 110.297 0.578 0.005 0.653
N7 C8G #23 H82G 8 1 5 0 110.917 110.297 0.620 0.005 0.653
N7 C8G #23 H83G 8 1 5 0 111.792 110.297 1.495 0.032 0.653
H81G C8G #23 H82G 5 1 5 0 106.879 108.836 -1.957 0.044 0.516
H81G C8G #23 H83G 5 1 5 0 108.685 108.836 -0.151 0.000 0.516
H82G C8G #23 H83G 5 1 5 0 107.501 108.836 -1.335 0.020 0.516
C2G C4G #25 H41G 20 1 5 0 112.335 111.000 1.335 0.027 0.706
C2G C4G #25 H42G 20 1 5 0 110.788 111.000 -0.212 0.001 0.706
C2G C4G #25 H43G 20 1 5 0 110.616 111.000 -0.384 0.002 0.706
H41G C4G #25 H42G 5 1 5 0 106.963 108.836 -1.873 0.040 0.516
H41G C4G #25 H43G 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
H42G C4G #25 H43G 5 1 5 0 108.054 108.836 -0.782 0.007 0.516
C2G C5G #26 H51G 20 1 5 0 113.223 111.000 2.223 0.075 0.706
C2G C5G #26 H52G 20 1 5 0 110.907 111.000 -0.093 0.000 0.706
C2G C5G #26 H53G 20 1 5 0 110.878 111.000 -0.122 0.000 0.706
H51G C5G #26 H52G 5 1 5 0 107.036 108.836 -1.800 0.037 0.516
H51G C5G #26 H53G 5 1 5 0 107.565 108.836 -1.271 0.018 0.516
H52G C5G #26 H53G 5 1 5 0 106.938 108.836 -1.898 0.041 0.516
TOTAL ANGLE STRAIN ENERGY = 7.3287
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S9 P1 #2 N7 72 25 8 0 115.840 -1.927 0.011 -0.013 0.250
N7 P1 #2 S9 8 25 72 0 115.840 -1.927 0.011 -0.014 0.250
S9 P1 #2 C2 72 25 20 0 116.019 4.424 0.011 0.030 0.250
C2 P1 #2 S9 20 25 72 0 116.019 4.424 0.016 0.043 0.250
S9 P1 #2 C2G 72 25 20 0 116.018 4.423 0.011 0.030 0.250
C2G P1 #2 S9 20 25 72 0 116.018 4.423 0.016 0.043 0.250
N7 P1 #2 C2 8 25 20 0 111.731 3.637 0.011 0.031 0.300
C2 P1 #2 N7 20 25 8 0 111.731 3.637 0.016 0.043 0.300
N7 P1 #2 C2G 8 25 20 0 111.730 3.636 0.011 0.031 0.300
C2G P1 #2 N7 20 25 8 0 111.730 3.636 0.016 0.043 0.300
C2 P1 #2 C2G 20 25 20 4 80.613 -4.426 0.016 -0.052 0.300
C2G P1 #2 C2 20 25 20 4 80.613 -4.426 0.016 -0.052 0.300
P1 N7 #3 C8 25 8 1 0 116.664 -0.818 0.011 -0.012 0.500
C8 N7 #3 P1 1 8 25 0 116.664 -0.818 0.015 -0.009 0.300
P1 N7 #3 C8G 25 8 1 0 116.665 -0.817 0.011 -0.012 0.500
C8G N7 #3 P1 1 8 25 0 116.665 -0.817 0.015 -0.009 0.300
C8 N7 #3 C8G 1 8 1 0 108.072 1.054 0.015 0.012 0.312
C8G N7 #3 C8 1 8 1 0 108.072 1.054 0.015 0.012 0.312
P1 C2 #4 C3 25 20 20 4 85.454 0.636 0.016 0.012 0.500
C3 C2 #4 P1 20 20 25 4 85.454 0.636 0.059 0.028 0.300
P1 C2 #4 C4 25 20 1 0 116.032 -0.064 0.016 -0.001 0.500
C4 C2 #4 P1 1 20 25 0 116.032 -0.064 0.031 -0.002 0.300
P1 C2 #4 C5 25 20 1 0 116.804 0.708 0.016 0.014 0.500
C5 C2 #4 P1 1 20 25 0 116.804 0.708 0.028 0.015 0.300
C3 C2 #4 C4 20 20 1 0 111.828 -1.485 0.059 -0.001 0.004
C4 C2 #4 C3 1 20 20 0 111.828 -1.485 0.031 -0.021 0.179
C3 C2 #4 C5 20 20 1 0 117.071 3.758 0.059 0.002 0.004
C5 C2 #4 C3 1 20 20 0 117.071 3.758 0.028 0.047 0.179
C4 C2 #4 C5 1 20 1 0 108.374 -4.757 0.031 -0.113 0.300
C5 C2 #4 C4 1 20 1 0 108.374 -4.757 0.028 -0.100 0.300
C2 C3 #5 C6 20 20 1 0 117.096 3.783 0.059 0.002 0.004
C6 C3 #5 C2 1 20 20 0 117.096 3.783 0.022 0.038 0.179
C2 C3 #5 H31 20 20 5 0 109.722 -4.218 0.059 -0.049 0.079
H31 C3 #5 C2 5 20 20 0 109.722 -4.218 0.011 -0.011 0.101
C2 C3 #5 C2G 20 20 20 4 98.338 8.044 0.059 0.336 0.283
C2G C3 #5 C2 20 20 20 4 98.338 8.044 0.059 0.335 0.283
C6 C3 #5 H31 1 20 5 0 104.768 -9.289 0.022 -0.151 0.290
H31 C3 #5 C6 5 20 1 0 104.768 -9.289 0.011 -0.024 0.098
C6 C3 #5 C2G 1 20 20 0 117.097 3.784 0.022 0.038 0.179
C2G C3 #5 C6 20 20 1 0 117.097 3.784 0.059 0.002 0.004
H31 C3 #5 C2G 5 20 20 0 109.723 -4.217 0.011 -0.011 0.101
C2G C3 #5 H31 20 20 5 0 109.723 -4.217 0.059 -0.049 0.079
C2 C4 #6 H41 20 1 5 0 112.334 1.334 0.031 0.034 0.327
H41 C4 #6 C2 5 1 20 0 112.334 1.334 0.001 0.000 0.069
C2 C4 #6 H42 20 1 5 0 110.789 -0.211 0.031 -0.005 0.327
H42 C4 #6 C2 5 1 20 0 110.789 -0.211 0.003 0.000 0.069
C2 C4 #6 H43 20 1 5 0 110.613 -0.387 0.031 -0.010 0.327
H43 C4 #6 C2 5 1 20 0 110.613 -0.387 0.002 0.000 0.069
H41 C4 #6 H42 5 1 5 0 106.962 -1.874 0.001 0.000 0.115
H42 C4 #6 H41 5 1 5 0 106.962 -1.874 0.003 -0.001 0.115
H41 C4 #6 H43 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H43 C4 #6 H41 5 1 5 0 107.903 -0.933 0.002 -0.001 0.115
H42 C4 #6 H43 5 1 5 0 108.058 -0.778 0.003 -0.001 0.115
H43 C4 #6 H42 5 1 5 0 108.058 -0.778 0.002 0.000 0.115
C2 C5 #7 H51 20 1 5 0 113.217 2.217 0.028 0.051 0.327
H51 C5 #7 C2 5 1 20 0 113.217 2.217 -0.005 -0.002 0.069
C2 C5 #7 H52 20 1 5 0 110.904 -0.096 0.028 -0.002 0.327
H52 C5 #7 C2 5 1 20 0 110.904 -0.096 0.001 0.000 0.069
C2 C5 #7 H53 20 1 5 0 110.880 -0.120 0.028 -0.003 0.327
H53 C5 #7 C2 5 1 20 0 110.880 -0.120 0.003 0.000 0.069
H51 C5 #7 H52 5 1 5 0 107.035 -1.801 -0.005 0.002 0.115
H52 C5 #7 H51 5 1 5 0 107.035 -1.801 0.001 -0.001 0.115
H51 C5 #7 H53 5 1 5 0 107.568 -1.268 -0.005 0.002 0.115
H53 C5 #7 H51 5 1 5 0 107.568 -1.268 0.003 -0.001 0.115
H52 C5 #7 H53 5 1 5 0 106.942 -1.894 0.001 -0.001 0.115
H53 C5 #7 H52 5 1 5 0 106.942 -1.894 0.003 -0.001 0.115
C3 C6 #8 H61 20 1 5 0 112.076 1.076 0.022 0.020 0.327
H61 C6 #8 C3 5 1 20 0 112.076 1.076 0.001 0.000 0.069
C3 C6 #8 H62 20 1 5 0 110.471 -0.529 0.022 -0.010 0.327
H62 C6 #8 C3 5 1 20 0 110.471 -0.529 0.002 0.000 0.069
C3 C6 #8 H62G 20 1 5 0 110.475 -0.525 0.022 -0.010 0.327
H62G C6 #8 C3 5 1 20 0 110.475 -0.525 0.002 0.000 0.069
H61 C6 #8 H62 5 1 5 0 107.951 -0.885 0.001 0.000 0.115
H62 C6 #8 H61 5 1 5 0 107.951 -0.885 0.002 0.000 0.115
H61 C6 #8 H62G 5 1 5 0 107.949 -0.887 0.001 0.000 0.115
H62G C6 #8 H61 5 1 5 0 107.949 -0.887 0.002 0.000 0.115
H62 C6 #8 H62G 5 1 5 0 107.770 -1.066 0.002 -0.001 0.115
H62G C6 #8 H62 5 1 5 0 107.770 -1.066 0.002 -0.001 0.115
N7 C8 #9 H81 8 1 5 0 110.875 0.578 0.015 0.008 0.358
H81 C8 #9 N7 5 1 8 0 110.875 0.578 0.002 0.000 0.027
N7 C8 #9 H82 8 1 5 0 110.920 0.623 0.015 0.008 0.358
H82 C8 #9 N7 5 1 8 0 110.920 0.623 0.000 0.000 0.027
N7 C8 #9 H83 8 1 5 0 111.791 1.494 0.015 0.020 0.358
H83 C8 #9 N7 5 1 8 0 111.791 1.494 0.002 0.000 0.027
H81 C8 #9 H82 5 1 5 0 106.879 -1.957 0.002 -0.001 0.115
H82 C8 #9 H81 5 1 5 0 106.879 -1.957 0.000 0.000 0.115
H81 C8 #9 H83 5 1 5 0 108.682 -0.154 0.002 0.000 0.115
H83 C8 #9 H81 5 1 5 0 108.682 -0.154 0.002 0.000 0.115
H82 C8 #9 H83 5 1 5 0 107.502 -1.334 0.000 0.000 0.115
H83 C8 #9 H82 5 1 5 0 107.502 -1.334 0.002 -0.001 0.115
P1 C2G #22 C3 25 20 20 4 85.454 0.636 0.016 0.012 0.500
C3 C2G #22 P1 20 20 25 4 85.454 0.636 0.059 0.028 0.300
P1 C2G #22 C4G 25 20 1 0 116.031 -0.065 0.016 -0.001 0.500
C4G C2G #22 P1 1 20 25 0 116.031 -0.065 0.031 -0.002 0.300
P1 C2G #22 C5G 25 20 1 0 116.802 0.706 0.016 0.014 0.500
C5G C2G #22 P1 1 20 25 0 116.802 0.706 0.028 0.015 0.300
C3 C2G #22 C4G 20 20 1 0 111.828 -1.485 0.059 -0.001 0.004
C4G C2G #22 C3 1 20 20 0 111.828 -1.485 0.031 -0.021 0.179
C3 C2G #22 C5G 20 20 1 0 117.073 3.760 0.059 0.002 0.004
C5G C2G #22 C3 1 20 20 0 117.073 3.760 0.028 0.047 0.179
C4G C2G #22 C5G 1 20 1 0 108.375 -4.756 0.031 -0.113 0.300
C5G C2G #22 C4G 1 20 1 0 108.375 -4.756 0.028 -0.099 0.300
N7 C8G #23 H81G 8 1 5 0 110.875 0.578 0.015 0.008 0.358
H81G C8G #23 N7 5 1 8 0 110.875 0.578 0.002 0.000 0.027
N7 C8G #23 H82G 8 1 5 0 110.917 0.620 0.015 0.008 0.358
H82G C8G #23 N7 5 1 8 0 110.917 0.620 0.000 0.000 0.027
N7 C8G #23 H83G 8 1 5 0 111.792 1.495 0.015 0.020 0.358
H83G C8G #23 N7 5 1 8 0 111.792 1.495 0.002 0.000 0.027
H81G C8G #23 H82G 5 1 5 0 106.879 -1.957 0.002 -0.001 0.115
H82G C8G #23 H81G 5 1 5 0 106.879 -1.957 0.000 0.000 0.115
H81G C8G #23 H83G 5 1 5 0 108.685 -0.151 0.002 0.000 0.115
H83G C8G #23 H81G 5 1 5 0 108.685 -0.151 0.002 0.000 0.115
H82G C8G #23 H83G 5 1 5 0 107.501 -1.335 0.000 0.000 0.115
H83G C8G #23 H82G 5 1 5 0 107.501 -1.335 0.002 -0.001 0.115
C2G C4G #25 H41G 20 1 5 0 112.335 1.335 0.031 0.034 0.327
H41G C4G #25 C2G 5 1 20 0 112.335 1.335 0.001 0.000 0.069
C2G C4G #25 H42G 20 1 5 0 110.788 -0.212 0.031 -0.005 0.327
H42G C4G #25 C2G 5 1 20 0 110.788 -0.212 0.003 0.000 0.069
C2G C4G #25 H43G 20 1 5 0 110.616 -0.384 0.031 -0.010 0.327
H43G C4G #25 C2G 5 1 20 0 110.616 -0.384 0.002 0.000 0.069
H41G C4G #25 H42G 5 1 5 0 106.963 -1.873 0.001 0.000 0.115
H42G C4G #25 H41G 5 1 5 0 106.963 -1.873 0.003 -0.001 0.115
H41G C4G #25 H43G 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H43G C4G #25 H41G 5 1 5 0 107.903 -0.933 0.002 -0.001 0.115
H42G C4G #25 H43G 5 1 5 0 108.054 -0.782 0.003 -0.001 0.115
H43G C4G #25 H42G 5 1 5 0 108.054 -0.782 0.002 0.000 0.115
C2G C5G #26 H51G 20 1 5 0 113.223 2.223 0.028 0.051 0.327
H51G C5G #26 C2G 5 1 20 0 113.223 2.223 -0.005 -0.002 0.069
C2G C5G #26 H52G 20 1 5 0 110.907 -0.093 0.028 -0.002 0.327
H52G C5G #26 C2G 5 1 20 0 110.907 -0.093 0.001 0.000 0.069
C2G C5G #26 H53G 20 1 5 0 110.878 -0.122 0.028 -0.003 0.327
H53G C5G #26 C2G 5 1 20 0 110.878 -0.122 0.003 0.000 0.069
H51G C5G #26 H52G 5 1 5 0 107.036 -1.800 -0.005 0.002 0.115
H52G C5G #26 H51G 5 1 5 0 107.036 -1.800 0.001 -0.001 0.115
H51G C5G #26 H53G 5 1 5 0 107.565 -1.271 -0.005 0.002 0.115
H53G C5G #26 H51G 5 1 5 0 107.565 -1.271 0.003 -0.001 0.115
H52G C5G #26 H53G 5 1 5 0 106.938 -1.898 0.001 -0.001 0.115
H53G C5G #26 H52G 5 1 5 0 106.938 -1.898 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5488
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
P1 N7 C8 C8G #23 25 8 1 1 43.331 0.000 0.000
P1 N7 C8G C8 #9 25 8 1 1 -43.331 0.000 0.000
C8 N7 C8G P1 #2 1 8 1 25 40.170 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S9 P1 #2 N7 #3 C8 72 25 8 1 0 64.920 0.005 0.000 0.000 0.316
S9 P1 #2 N7 #3 C8G 72 25 8 1 0 -64.917 0.005 0.000 0.000 0.316
S9 P1 #2 C2 #4 C3 72 25 20 20 0 92.566 0.142 0.000 0.000 0.251
S9 P1 #2 C2 #4 C4 72 25 20 1 0 -19.537 0.191 0.000 0.000 0.251
S9 P1 #2 C2 #4 C5 72 25 20 1 0 -149.314 0.130 0.000 0.000 0.251
S9 P1 #2 C2G #22 C3 72 25 20 20 0 -92.566 0.142 0.000 0.000 0.251
S9 P1 #2 C2G #22 C4G 72 25 20 1 0 19.537 0.191 0.000 0.000 0.251
S9 P1 #2 C2G #22 C5G 72 25 20 1 0 149.312 0.130 0.000 0.000 0.251
P1 N7 #3 C8 #9 H81 25 8 1 5 0 166.225 0.045 0.000 -0.300 0.500
P1 N7 #3 C8 #9 H82 25 8 1 5 0 47.641 -0.113 0.000 -0.300 0.500
P1 N7 #3 C8 #9 H83 25 8 1 5 0 -72.331 -0.222 0.000 -0.300 0.500
P1 N7 #3 C8G #23 H81G 25 8 1 5 0 -166.225 0.045 0.000 -0.300 0.500
P1 N7 #3 C8G #23 H82G 25 8 1 5 0 -47.643 -0.113 0.000 -0.300 0.500
P1 N7 #3 C8G #23 H83G 25 8 1 5 0 72.326 -0.222 0.000 -0.300 0.500
P1 C2 #4 C3 #5 C6 25 20 20 1 0 152.087 0.089 0.000 0.000 0.200
P1 C2 #4 C3 #5 H31 25 20 20 5 0 -88.731 0.093 0.000 0.000 0.200
P1 C2 #4 C3 #5 C2G 25 20 20 20 4 25.780 0.000 0.000 0.000 0.000
P1 C2 #4 C4 #6 H41 25 20 1 5 0 52.048 0.015 0.000 0.000 0.350
P1 C2 #4 C4 #6 H42 25 20 1 5 0 171.607 0.017 0.000 0.000 0.350
P1 C2 #4 C4 #6 H43 25 20 1 5 0 -68.589 0.017 0.000 0.000 0.350
P1 C2 #4 C5 #7 H51 25 20 1 5 0 -42.476 0.069 0.000 0.000 0.350
P1 C2 #4 C5 #7 H52 25 20 1 5 0 77.861 0.071 0.000 0.000 0.350
P1 C2 #4 C5 #7 H53 25 20 1 5 0 -163.483 0.061 0.000 0.000 0.350
P1 C2G #22 C3 #5 C2 25 20 20 20 4 -25.779 0.000 0.000 0.000 0.000
P1 C2G #22 C3 #5 C6 25 20 20 1 0 -152.085 0.089 0.000 0.000 0.200
P1 C2G #22 C3 #5 H31 25 20 20 5 0 88.732 0.093 0.000 0.000 0.200
P1 C2G #22 C4G #25 H41G 25 20 1 5 0 -52.048 0.015 0.000 0.000 0.350
P1 C2G #22 C4G #25 H42G 25 20 1 5 0 -171.609 0.017 0.000 0.000 0.350
P1 C2G #22 C4G #25 H43G 25 20 1 5 0 68.591 0.017 0.000 0.000 0.350
P1 C2G #22 C5G #26 H51G 25 20 1 5 0 42.480 0.069 0.000 0.000 0.350
P1 C2G #22 C5G #26 H52G 25 20 1 5 0 -77.863 0.071 0.000 0.000 0.350
P1 C2G #22 C5G #26 H53G 25 20 1 5 0 163.486 0.061 0.000 0.000 0.350
N7 P1 #2 C2 #4 C3 8 25 20 20 0 -131.653 0.228 0.000 0.000 0.251
N7 P1 #2 C2 #4 C4 8 25 20 1 0 116.244 0.249 0.000 0.000 0.251
N7 P1 #2 C2 #4 C5 8 25 20 1 0 -13.533 0.221 0.000 0.000 0.251
N7 P1 #2 C2G #22 C3 8 25 20 20 0 131.655 0.228 0.000 0.000 0.251
N7 P1 #2 C2G #22 C4G 8 25 20 1 0 -116.242 0.249 0.000 0.000 0.251
N7 P1 #2 C2G #22 C5G 8 25 20 1 0 13.533 0.221 0.000 0.000 0.251
C2 P1 #2 N7 #3 C8 20 25 8 1 0 -70.945 0.025 0.000 0.000 0.316
C2 P1 #2 N7 #3 C8G 20 25 8 1 0 159.218 0.085 0.000 0.000 0.316
C2 P1 #2 C2G #22 C3 20 25 20 20 4 21.894 0.177 0.000 0.000 0.251
C2 P1 #2 C2G #22 C4G 20 25 20 1 0 133.997 0.219 0.000 0.000 0.251
C2 P1 #2 C2G #22 C5G 20 25 20 1 0 -96.228 0.166 0.000 0.000 0.251
C2 C3 #5 C6 #8 H61 20 20 1 5 0 -58.205 0.001 0.000 0.000 0.361
C2 C3 #5 C6 #8 H62 20 20 1 5 0 -178.629 0.000 0.000 0.000 0.361
C2 C3 #5 C6 #8 H62G 20 20 1 5 0 62.220 0.001 0.000 0.000 0.361
C2 C3 #5 C2G #22 C4G 20 20 20 1 0 -142.036 0.067 -0.063 -0.064 0.140
C2 C3 #5 C2G #22 C5G 20 20 20 1 0 92.084 -0.017 -0.063 -0.064 0.140
C3 C2 #4 P1 #2 C2G 20 20 25 20 4 -21.893 0.177 0.000 0.000 0.251
C3 C2 #4 C4 #6 H41 20 20 1 5 0 -43.726 0.062 0.000 0.000 0.361
C3 C2 #4 C4 #6 H42 20 20 1 5 0 75.833 0.059 0.000 0.000 0.361
C3 C2 #4 C4 #6 H43 20 20 1 5 0 -164.363 0.057 0.000 0.000 0.361
C3 C2 #4 C5 #7 H51 20 20 1 5 0 56.644 0.003 0.000 0.000 0.361
C3 C2 #4 C5 #7 H52 20 20 1 5 0 176.980 0.002 0.000 0.000 0.361
C3 C2 #4 C5 #7 H53 20 20 1 5 0 -64.364 0.005 0.000 0.000 0.361
C3 C2G #22 C4G #25 H41G 20 20 1 5 0 43.725 0.062 0.000 0.000 0.361
C3 C2G #22 C4G #25 H42G 20 20 1 5 0 -75.835 0.059 0.000 0.000 0.361
C3 C2G #22 C4G #25 H43G 20 20 1 5 0 164.365 0.057 0.000 0.000 0.361
C3 C2G #22 C5G #26 H51G 20 20 1 5 0 -56.639 0.003 0.000 0.000 0.361
C3 C2G #22 C5G #26 H52G 20 20 1 5 0 -176.982 0.002 0.000 0.000 0.361
C3 C2G #22 C5G #26 H53G 20 20 1 5 0 64.366 0.005 0.000 0.000 0.361
C4 C2 #4 P1 #2 C2G 1 20 25 20 0 -133.996 0.219 0.000 0.000 0.251
C4 C2 #4 C3 #5 C6 1 20 20 1 0 -91.655 0.109 0.000 0.000 0.200
C4 C2 #4 C3 #5 H31 1 20 20 5 0 27.527 0.276 0.067 0.081 0.347
C4 C2 #4 C3 #5 C2G 1 20 20 20 0 142.039 0.067 -0.063 -0.064 0.140
C4 C2 #4 C5 #7 H51 1 20 1 5 0 -175.785 0.004 0.000 0.000 0.350
C4 C2 #4 C5 #7 H52 1 20 1 5 0 -55.449 0.005 0.000 0.000 0.350
C4 C2 #4 C5 #7 H53 1 20 1 5 0 63.208 0.002 0.000 0.000 0.350
C5 C2 #4 P1 #2 C2G 1 20 25 20 0 96.227 0.166 0.000 0.000 0.251
C5 C2 #4 C3 #5 C6 1 20 20 1 0 34.222 0.078 0.000 0.000 0.200
C5 C2 #4 C3 #5 H31 1 20 20 5 0 153.404 0.163 0.067 0.081 0.347
C5 C2 #4 C3 #5 C2G 1 20 20 20 0 -92.085 -0.017 -0.063 -0.064 0.140
C5 C2 #4 C4 #6 H41 1 20 1 5 0 -174.238 0.008 0.000 0.000 0.350
C5 C2 #4 C4 #6 H42 1 20 1 5 0 -54.679 0.007 0.000 0.000 0.350
C5 C2 #4 C4 #6 H43 1 20 1 5 0 65.125 0.006 0.000 0.000 0.350
C6 C3 #5 C2G #22 C4G 1 20 20 1 0 91.658 0.109 0.000 0.000 0.200
C6 C3 #5 C2G #22 C5G 1 20 20 1 0 -34.222 0.078 0.000 0.000 0.200
C8 N7 #3 P1 #2 C2G 1 8 25 20 0 -159.217 0.085 0.000 0.000 0.316
C8 N7 #3 C8G #23 H81G 1 8 1 5 0 59.980 0.006 0.393 -0.385 0.562
C8 N7 #3 C8G #23 H82G 1 8 1 5 0 178.562 0.001 0.393 -0.385 0.562
C8 N7 #3 C8G #23 H83G 1 8 1 5 0 -61.469 -0.006 0.393 -0.385 0.562
H31 C3 #5 C6 #8 H61 5 20 1 5 0 180.000 0.000 0.000 0.000 0.344
H31 C3 #5 C6 #8 H62 5 20 1 5 0 59.576 0.000 0.000 0.000 0.344
H31 C3 #5 C6 #8 H62G 5 20 1 5 0 -59.575 0.000 0.000 0.000 0.344
H31 C3 #5 C2G #22 C4G 5 20 20 1 0 -27.525 0.276 0.067 0.081 0.347
H31 C3 #5 C2G #22 C5G 5 20 20 1 0 -153.405 0.163 0.067 0.081 0.347
H61 C6 #8 C3 #5 C2G 5 1 20 20 0 58.203 0.001 0.000 0.000 0.361
H62 C6 #8 C3 #5 C2G 5 1 20 20 0 -62.221 0.001 0.000 0.000 0.361
H81 C8 #9 N7 #3 C8G 5 1 8 1 0 -59.980 0.006 0.393 -0.385 0.562
H82 C8 #9 N7 #3 C8G 5 1 8 1 0 -178.564 0.001 0.393 -0.385 0.562
H83 C8 #9 N7 #3 C8G 5 1 8 1 0 61.464 -0.006 0.393 -0.385 0.562
C2G P1 #2 N7 #3 C8G 20 25 8 1 0 70.946 0.025 0.000 0.000 0.316
C2G C3 #5 C6 #8 H62G 20 20 1 5 0 178.628 0.000 0.000 0.000 0.361
C4G C2G #22 C5G #26 H51G 1 20 1 5 0 175.786 0.004 0.000 0.000 0.350
C4G C2G #22 C5G #26 H52G 1 20 1 5 0 55.443 0.005 0.000 0.000 0.350
C4G C2G #22 C5G #26 H53G 1 20 1 5 0 -63.208 0.002 0.000 0.000 0.350
C5G C2G #22 C4G #25 H41G 1 20 1 5 0 174.242 0.008 0.000 0.000 0.350
C5G C2G #22 C4G #25 H42G 1 20 1 5 0 54.681 0.007 0.000 0.000 0.350
C5G C2G #22 C4G #25 H43G 1 20 1 5 0 -65.119 0.006 0.000 0.000 0.350
TOTAL TORSION STRAIN ENERGY = 5.7596
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.305 17.154 56.734 -39.580 -27.056 0.597
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #5 S9 #1 3.542 0.604 1.549 -0.945 0.000 4.393 0.117
C3 #5 N7 #3 3.698 -0.049 0.178 -0.227 0.000 3.984 0.070
C4 #6 S9 #1 3.450 0.942 2.062 -1.121 0.000 4.393 0.117
C4 #6 N7 #3 4.013 -0.070 0.064 -0.133 0.000 3.984 0.070
C5 #7 S9 #1 4.551 -0.111 0.074 -0.186 0.000 4.393 0.117
C5 #7 N7 #3 3.187 0.415 1.010 -0.594 0.000 3.984 0.070
C6 #8 S9 #1 5.064 -0.074 0.018 -0.092 0.000 4.393 0.117
C6 #8 P1 #2 3.775 -0.130 0.164 -0.294 0.000 3.842 0.131
C6 #8 C4 #6 3.481 0.010 0.313 -0.303 0.000 3.938 0.068
C6 #8 C5 #7 3.083 0.573 1.237 -0.663 0.000 3.938 0.068
C8 #9 S9 #1 3.606 0.427 1.270 -0.842 -12.456 4.393 0.117
C8 #9 C2 #4 3.507 -0.002 0.286 -0.288 -0.586 3.938 0.068
C8 #9 C4 #6 4.190 -0.060 0.030 -0.090 0.000 3.938 0.068
C8 #9 C5 #7 3.531 -0.012 0.263 -0.276 0.000 3.938 0.068
H31 #10 S9 #1 3.326 0.245 0.576 -0.331 0.000 4.182 0.037
H31 #10 P1 #2 2.772 0.331 0.832 -0.500 0.000 3.449 0.061
H31 #10 C4 #6 2.622 0.629 1.064 -0.435 0.000 3.599 0.028
H31 #10 C5 #7 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028
H41 #11 S9 #1 3.040 0.861 1.449 -0.588 0.000 4.182 0.037
H41 #11 P1 #2 3.061 0.003 0.267 -0.264 0.000 3.449 0.061
H41 #11 C3 #5 2.737 0.363 0.694 -0.331 0.000 3.599 0.028
H41 #11 C5 #7 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H41 #11 C6 #8 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H41 #11 H31 #10 2.327 0.181 0.391 -0.210 0.000 2.970 0.022
H42 #12 S9 #1 4.506 -0.032 0.014 -0.046 0.000 4.182 0.037
H42 #12 P1 #2 3.833 -0.045 0.015 -0.061 0.000 3.449 0.061
H42 #12 C3 #5 2.965 0.095 0.293 -0.198 0.000 3.599 0.028
H42 #12 C5 #7 2.690 0.458 0.827 -0.370 0.000 3.599 0.028
H42 #12 C6 #8 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028
H42 #12 H31 #10 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022
H43 #13 S9 #1 3.579 0.047 0.253 -0.206 0.000 4.182 0.037
H43 #13 P1 #2 3.171 -0.036 0.174 -0.210 0.000 3.449 0.061
H43 #13 N7 #3 3.963 -0.023 0.010 -0.033 0.000 3.667 0.028
H43 #13 C3 #5 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H43 #13 C5 #7 2.773 0.302 0.606 -0.304 0.000 3.599 0.028
H43 #13 C8 #9 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028
H51 #14 P1 #2 3.020 0.025 0.313 -0.288 0.000 3.449 0.061
H51 #14 N7 #3 2.948 0.152 0.381 -0.229 0.000 3.667 0.028
H51 #14 C3 #5 2.938 0.115 0.325 -0.210 0.000 3.599 0.028
H51 #14 C4 #6 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H51 #14 C6 #8 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H51 #14 C8 #9 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028
H52 #15 P1 #2 3.268 -0.053 0.120 -0.172 0.000 3.449 0.061
H52 #15 N7 #3 3.225 0.008 0.136 -0.128 0.000 3.667 0.028
H52 #15 C3 #5 3.592 -0.028 0.029 -0.057 0.000 3.599 0.028
H52 #15 C4 #6 2.696 0.444 0.808 -0.364 0.000 3.599 0.028
H52 #15 C8 #9 3.089 0.032 0.183 -0.152 0.000 3.599 0.028
H52 #15 H42 #12 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022
H52 #15 H43 #13 2.529 0.032 0.154 -0.123 0.000 2.970 0.022
H53 #16 P1 #2 3.826 -0.046 0.016 -0.061 0.000 3.449 0.061
H53 #16 C3 #5 2.963 0.097 0.296 -0.199 0.000 3.599 0.028
H53 #16 C4 #6 2.760 0.323 0.637 -0.314 0.000 3.599 0.028
H53 #16 C6 #8 2.875 0.171 0.411 -0.241 0.000 3.599 0.028
H53 #16 H42 #12 2.506 0.041 0.172 -0.130 0.000 2.970 0.022
H61 #17 C2 #4 2.930 0.122 0.335 -0.214 0.000 3.599 0.028
H61 #17 C5 #7 2.819 0.236 0.510 -0.274 0.000 3.599 0.028
H61 #17 H31 #10 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022
H61 #17 H51 #14 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H61 #17 H53 #16 2.536 0.029 0.150 -0.121 0.000 2.970 0.022
H62 #18 C2 #4 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028
H62 #18 H31 #10 2.425 0.088 0.249 -0.161 0.000 2.970 0.022
H81 #19 P1 #2 3.611 -0.056 0.033 -0.090 0.000 3.449 0.061
H82 #20 S9 #1 3.815 -0.018 0.118 -0.136 0.000 4.182 0.037
H82 #20 P1 #2 2.830 0.224 0.662 -0.438 0.000 3.449 0.061
H82 #20 C2 #4 3.061 0.043 0.204 -0.161 0.000 3.599 0.028
H82 #20 C4 #6 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028
H82 #20 C5 #7 2.922 0.128 0.345 -0.217 0.000 3.599 0.028
H82 #20 H43 #13 2.916 -0.021 0.027 -0.049 0.000 2.970 0.022
H82 #20 H52 #15 2.254 0.286 0.544 -0.257 0.000 2.970 0.022
H83 #21 S9 #1 3.328 0.243 0.572 -0.329 0.000 4.182 0.037
H83 #21 P1 #2 3.036 0.016 0.294 -0.278 0.000 3.449 0.061
C2G #22 C4 #6 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068
C2G #22 C5 #7 3.284 0.176 0.618 -0.442 0.000 3.938 0.068
C2G #22 C8 #9 4.242 -0.057 0.026 -0.083 -0.486 3.938 0.068
C2G #22 H41 #11 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028
C2G #22 H51 #14 3.109 0.025 0.170 -0.145 0.000 3.599 0.028
C2G #22 H61 #17 2.929 0.122 0.335 -0.214 0.000 3.599 0.028
C2G #22 H62 #18 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
C8G #23 S9 #1 3.606 0.427 1.269 -0.842 -12.456 4.393 0.117
C8G #23 C2 #4 4.242 -0.057 0.026 -0.083 -0.486 3.938 0.068
C8G #23 H81 #19 2.627 0.615 1.045 -0.430 0.000 3.599 0.028
C8G #23 H82 #20 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
C8G #23 H83 #21 2.653 0.546 0.950 -0.404 0.000 3.599 0.028
C8G #23 C2G #22 3.507 -0.002 0.286 -0.288 -0.586 3.938 0.068
H62G #24 C2 #4 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H62G #24 C4 #6 3.296 -0.015 0.085 -0.100 0.000 3.599 0.028
H62G #24 C5 #7 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028
H62G #24 H31 #10 2.425 0.088 0.249 -0.161 0.000 2.970 0.022
H62G #24 H42 #12 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022
H62G #24 H53 #16 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022
H62G #24 C2G #22 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028
C4G #25 S9 #1 3.450 0.942 2.062 -1.121 0.000 4.393 0.117
C4G #25 N7 #3 4.013 -0.070 0.064 -0.133 0.000 3.984 0.070
C4G #25 C2 #4 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068
C4G #25 C6 #8 3.481 0.010 0.313 -0.303 0.000 3.938 0.068
C4G #25 H31 #10 2.622 0.629 1.064 -0.435 0.000 3.599 0.028
C4G #25 H62 #18 3.296 -0.015 0.085 -0.100 0.000 3.599 0.028
C4G #25 C8G #23 4.190 -0.060 0.030 -0.090 0.000 3.938 0.068
C5G #26 S9 #1 4.550 -0.111 0.074 -0.186 0.000 4.393 0.117
C5G #26 N7 #3 3.187 0.416 1.010 -0.594 0.000 3.984 0.070
C5G #26 C2 #4 3.284 0.176 0.618 -0.442 0.000 3.938 0.068
C5G #26 C5 #7 3.518 -0.007 0.276 -0.283 0.000 3.938 0.068
C5G #26 C6 #8 3.083 0.573 1.237 -0.663 0.000 3.938 0.068
C5G #26 H31 #10 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028
C5G #26 H51 #14 2.874 0.172 0.414 -0.242 0.000 3.599 0.028
C5G #26 H61 #17 2.819 0.236 0.510 -0.274 0.000 3.599 0.028
C5G #26 H62 #18 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028
C5G #26 C8G #23 3.531 -0.012 0.263 -0.276 0.000 3.938 0.068
H81G #27 P1 #2 3.611 -0.056 0.033 -0.090 0.000 3.449 0.061
H81G #27 C8 #9 2.627 0.615 1.045 -0.430 0.000 3.599 0.028
H81G #27 H81 #19 2.403 0.105 0.275 -0.171 0.000 2.970 0.022
H81G #27 H83 #21 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H82G #28 S9 #1 3.815 -0.018 0.118 -0.136 0.000 4.182 0.037
H82G #28 P1 #2 2.830 0.224 0.662 -0.438 0.000 3.449 0.061
H82G #28 C8 #9 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H82G #28 C2G #22 3.061 0.043 0.204 -0.161 0.000 3.599 0.028
H82G #28 C4G #25 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028
H82G #28 C5G #26 2.922 0.128 0.345 -0.217 0.000 3.599 0.028
H83G #29 S9 #1 3.328 0.243 0.572 -0.329 0.000 4.182 0.037
H83G #29 P1 #2 3.036 0.016 0.294 -0.278 0.000 3.449 0.061
H83G #29 C8 #9 2.653 0.546 0.950 -0.404 0.000 3.599 0.028
H83G #29 H81 #19 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H83G #29 H83 #21 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H41G #30 S9 #1 3.040 0.861 1.449 -0.588 0.000 4.182 0.037
H41G #30 P1 #2 3.061 0.003 0.267 -0.264 0.000 3.449 0.061
H41G #30 C2 #4 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028
H41G #30 C3 #5 2.737 0.363 0.694 -0.331 0.000 3.599 0.028
H41G #30 C6 #8 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H41G #30 H31 #10 2.327 0.181 0.391 -0.210 0.000 2.970 0.022
H41G #30 C5G #26 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H42G #31 S9 #1 4.506 -0.032 0.014 -0.046 0.000 4.182 0.037
H42G #31 P1 #2 3.833 -0.045 0.015 -0.061 0.000 3.449 0.061
H42G #31 C3 #5 2.965 0.095 0.293 -0.198 0.000 3.599 0.028
H42G #31 C6 #8 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028
H42G #31 H31 #10 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022
H42G #31 H62 #18 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022
H42G #31 C5G #26 2.690 0.458 0.827 -0.370 0.000 3.599 0.028
H43G #32 S9 #1 3.579 0.047 0.253 -0.206 0.000 4.182 0.037
H43G #32 P1 #2 3.171 -0.036 0.174 -0.210 0.000 3.449 0.061
H43G #32 N7 #3 3.963 -0.023 0.010 -0.033 0.000 3.667 0.028
H43G #32 C3 #5 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H43G #32 C8G #23 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028
H43G #32 C5G #26 2.773 0.302 0.606 -0.304 0.000 3.599 0.028
H43G #32 H82G #28 2.916 -0.021 0.027 -0.049 0.000 2.970 0.022
H51G #33 P1 #2 3.020 0.025 0.313 -0.288 0.000 3.449 0.061
H51G #33 N7 #3 2.948 0.152 0.381 -0.229 0.000 3.667 0.028
H51G #33 C2 #4 3.109 0.024 0.170 -0.145 0.000 3.599 0.028
H51G #33 C3 #5 2.938 0.115 0.325 -0.210 0.000 3.599 0.028
H51G #33 C5 #7 2.874 0.172 0.414 -0.242 0.000 3.599 0.028
H51G #33 C6 #8 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H51G #33 H51 #14 2.011 1.080 1.614 -0.534 0.000 2.970 0.022
H51G #33 H61 #17 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H51G #33 C8G #23 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028
H51G #33 C4G #25 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H52G #34 P1 #2 3.268 -0.053 0.120 -0.172 0.000 3.449 0.061
H52G #34 N7 #3 3.225 0.008 0.136 -0.128 0.000 3.667 0.028
H52G #34 C3 #5 3.592 -0.028 0.029 -0.057 0.000 3.599 0.028
H52G #34 C8G #23 3.089 0.031 0.183 -0.152 0.000 3.599 0.028
H52G #34 C4G #25 2.696 0.444 0.808 -0.364 0.000 3.599 0.028
H52G #34 H82G #28 2.254 0.286 0.544 -0.257 0.000 2.970 0.022
H52G #34 H42G #31 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022
H52G #34 H43G #32 2.529 0.032 0.154 -0.123 0.000 2.970 0.022
H53G #35 P1 #2 3.826 -0.046 0.016 -0.061 0.000 3.449 0.061
H53G #35 C3 #5 2.963 0.097 0.296 -0.199 0.000 3.599 0.028
H53G #35 C6 #8 2.876 0.171 0.411 -0.241 0.000 3.599 0.028
H53G #35 H61 #17 2.536 0.029 0.150 -0.121 0.000 2.970 0.022
H53G #35 H62 #18 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022
H53G #35 C4G #25 2.760 0.323 0.637 -0.314 0.000 3.599 0.028
H53G #35 H42G #31 2.506 0.041 0.172 -0.130 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(+)-7-METHYL-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZINE-1,8-DIYL SU 981051409
New Structure Name/Conformational Index: DADDAN
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 5
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O10 #1 OC=O O11 #2 O=CO O14 #3 O=CO O15 #4 OC=O
N4 #5 NR C1 #6 C=C C2 #7 C=C C3 #8 CR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR
C9 #13 CR C11 #14 COO C12 #15 CR C13 #16 CR
C14 #17 COO H2 #18 HC H7 #19 HC H8 #20 HC
H31 #21 HC H32 #22 HC H51 #23 HC H52 #24 HC
H61 #25 HC H62 #26 HC H91 #27 HC H92 #28 HC
H121 #29 HC H122 #30 HC H131 #31 HC H132 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O10 #1 6 O11 #2 7 O14 #3 7 O15 #4 6
N4 #5 8 C1 #6 2 C2 #7 2 C3 #8 1
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1
C9 #13 1 C11 #14 3 C12 #15 1 C13 #16 1
C14 #17 3 H2 #18 5 H7 #19 5 H8 #20 5
H31 #21 5 H32 #22 5 H51 #23 5 H52 #24 5
H61 #25 5 H62 #26 5 H91 #27 5 H92 #28 5
H121 #29 5 H122 #30 5 H131 #31 5 H132 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O10 #1 0.000 O11 #2 0.000 O14 #3 0.000 O15 #4 0.000
N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000
C14 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000
H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000
H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000
H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O10 #1 -0.430 O11 #2 -0.570 O14 #3 -0.570 O15 #4 -0.430
N4 #5 -0.810 C1 #6 -0.276 C2 #7 -0.288 C3 #8 0.408
C5 #9 0.270 C6 #10 0.000 C7 #11 0.280 C8 #12 0.408
C9 #13 0.418 C11 #14 0.659 C12 #15 0.061 C13 #16 0.061
C14 #17 0.659 H2 #18 0.150 H7 #19 0.000 H8 #20 0.000
H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000
H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000
H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -14.11975
Bond Stretching 2.22063
Angle Bending 15.67176
Out-of-Plane Bending 0.25555
Stretch-Bend -0.35648
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -1.43097
Total Torsion -1.43097
Nonbonded
vdW Repulsion 54.44889
vdW Attraction -35.47584
Net vdW 18.97305
Electrostatic -49.45328
RMS gradient = 2.61E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O10 #1 C9 #13 6 1 0 1.431 1.418 0.013 0.056 5.047
O10 #1 C11 #14 6 3 0 1.361 1.355 0.006 0.017 5.801
O11 #2 C11 #14 7 3 0 1.222 1.222 0.000 0.000 12.950
O14 #3 C14 #17 7 3 0 1.222 1.222 0.000 0.000 12.950
O15 #4 C7 #11 6 1 0 1.441 1.418 0.023 0.179 5.047
O15 #4 C14 #17 6 3 0 1.357 1.355 0.002 0.003 5.801
N4 #5 C3 #8 8 1 0 1.475 1.451 0.024 0.199 5.084
N4 #5 C5 #9 8 1 0 1.469 1.451 0.018 0.110 5.084
N4 #5 C8 #12 8 1 0 1.499 1.451 0.048 0.766 5.084
C1 #6 C2 #7 2 2 0 1.338 1.333 0.005 0.016 9.505
C1 #6 C8 #12 2 1 0 1.498 1.482 0.016 0.078 4.539
C1 #6 C9 #13 2 1 0 1.493 1.482 0.011 0.040 4.539
C2 #7 C3 #8 2 1 0 1.489 1.482 0.007 0.016 4.539
C2 #7 H2 #18 2 5 0 1.081 1.083 -0.002 0.002 5.170
C3 #8 H31 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C3 #8 H32 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 C6 #10 1 1 0 1.520 1.508 0.012 0.042 4.258
C5 #9 H51 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H52 #24 1 5 0 1.098 1.093 0.005 0.008 4.766
C6 #10 C7 #11 1 1 0 1.519 1.508 0.011 0.039 4.258
C6 #10 H61 #25 1 5 0 1.097 1.093 0.004 0.004 4.766
C6 #10 H62 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #11 C8 #12 1 1 0 1.546 1.508 0.038 0.411 4.258
C7 #11 H7 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #12 H8 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
C9 #13 H91 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #13 H92 #28 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #14 C12 #15 3 1 0 1.510 1.492 0.018 0.091 4.190
C12 #15 C13 #16 1 1 0 1.521 1.508 0.013 0.050 4.258
C12 #15 H121 #29 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #15 H122 #30 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #16 C14 #17 1 3 0 1.507 1.492 0.015 0.063 4.190
C13 #16 H131 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C13 #16 H132 #32 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.2206
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C9 O10 #1 C11 1 6 3 0 116.065 108.055 8.010 1.226 0.923
C7 O15 #4 C14 1 6 3 0 116.300 108.055 8.245 1.296 0.923
C3 N4 #5 C5 1 8 1 0 112.578 107.018 5.560 0.710 1.090
C3 N4 #5 C8 1 8 1 0 107.231 107.018 0.213 0.001 1.090
C5 N4 #5 C8 1 8 1 0 107.018 107.018 0.000 0.000 1.090
C2 C1 #6 C8 2 2 1 0 109.933 122.141 -12.208 2.383 0.672
C2 C1 #6 C9 2 2 1 0 126.651 122.141 4.510 0.290 0.672
C8 C1 #6 C9 1 2 1 0 123.312 118.043 5.269 0.441 0.752
C1 C2 #7 C3 2 2 1 0 111.497 122.141 -10.644 1.793 0.672
C1 C2 #7 H2 2 2 5 0 125.284 121.004 4.280 0.208 0.535
C3 C2 #7 H2 1 2 5 0 123.202 120.108 3.094 0.092 0.446
N4 C3 #8 C2 8 1 2 0 105.767 111.553 -5.786 0.675 0.884
N4 C3 #8 H31 8 1 5 0 113.637 110.297 3.340 0.156 0.653
N4 C3 #8 H32 8 1 5 0 109.189 110.297 -1.108 0.018 0.653
C2 C3 #8 H31 2 1 5 0 110.433 110.292 0.141 0.000 0.632
C2 C3 #8 H32 2 1 5 0 109.850 110.292 -0.442 0.003 0.632
H31 C3 #8 H32 5 1 5 0 107.933 108.836 -0.903 0.009 0.516
N4 C5 #9 C6 8 1 1 0 104.096 108.290 -4.194 0.308 0.777
N4 C5 #9 H51 8 1 5 0 111.138 110.297 0.841 0.010 0.653
N4 C5 #9 H52 8 1 5 0 112.538 110.297 2.241 0.071 0.653
C6 C5 #9 H51 1 1 5 0 111.717 110.549 1.168 0.019 0.636
C6 C5 #9 H52 1 1 5 0 109.088 110.549 -1.461 0.030 0.636
H51 C5 #9 H52 5 1 5 0 108.257 108.836 -0.579 0.004 0.516
C5 C6 #10 C7 1 1 1 0 102.025 109.608 -7.583 1.129 0.851
C5 C6 #10 H61 1 1 5 0 110.408 110.549 -0.141 0.000 0.636
C5 C6 #10 H62 1 1 5 0 111.453 110.549 0.904 0.011 0.636
C7 C6 #10 H61 1 1 5 0 110.618 110.549 0.069 0.000 0.636
C7 C6 #10 H62 1 1 5 0 113.048 110.549 2.499 0.086 0.636
H61 C6 #10 H62 5 1 5 0 109.144 108.836 0.308 0.001 0.516
O15 C7 #11 C6 6 1 1 0 108.437 108.133 0.304 0.002 0.992
O15 C7 #11 C8 6 1 1 0 110.767 108.133 2.634 0.148 0.992
O15 C7 #11 H7 6 1 5 0 111.876 108.577 3.299 0.182 0.781
C6 C7 #11 C8 1 1 1 0 102.887 109.608 -6.721 0.882 0.851
C6 C7 #11 H7 1 1 5 0 111.965 110.549 1.416 0.028 0.636
C8 C7 #11 H7 1 1 5 0 110.548 110.549 -0.001 0.000 0.636
N4 C8 #12 C1 8 1 2 0 105.568 111.553 -5.985 0.723 0.884
N4 C8 #12 C7 8 1 1 0 106.055 108.290 -2.235 0.086 0.777
N4 C8 #12 H8 8 1 5 0 106.471 110.297 -3.826 0.215 0.653
C1 C8 #12 C7 2 1 1 0 119.251 109.445 9.806 1.445 0.736
C1 C8 #12 H8 2 1 5 0 109.645 110.292 -0.647 0.006 0.632
C7 C8 #12 H8 1 1 5 0 109.043 110.549 -1.506 0.032 0.636
O10 C9 #13 C1 6 1 2 0 110.638 108.699 1.939 0.087 1.074
O10 C9 #13 H91 6 1 5 0 111.246 108.577 2.669 0.120 0.781
O10 C9 #13 H92 6 1 5 0 107.066 108.577 -1.511 0.039 0.781
C1 C9 #13 H91 2 1 5 0 112.173 110.292 1.881 0.048 0.632
C1 C9 #13 H92 2 1 5 0 109.144 110.292 -1.148 0.018 0.632
H91 C9 #13 H92 5 1 5 0 106.331 108.836 -2.505 0.072 0.516
O10 C11 #14 O11 6 3 7 0 126.128 124.425 1.703 0.073 1.155
O10 C11 #14 C12 6 3 1 0 109.847 109.716 0.131 0.000 1.043
O11 C11 #14 C12 7 3 1 0 123.964 124.410 -0.446 0.004 0.938
C11 C12 #15 C13 3 1 1 0 110.639 107.517 3.122 0.162 0.777
C11 C12 #15 H121 3 1 5 0 107.829 108.385 -0.556 0.004 0.650
C11 C12 #15 H122 3 1 5 0 109.188 108.385 0.803 0.009 0.650
C13 C12 #15 H121 1 1 5 0 110.344 110.549 -0.205 0.001 0.636
C13 C12 #15 H122 1 1 5 0 112.002 110.549 1.453 0.029 0.636
H121 C12 #15 H122 5 1 5 0 106.676 108.836 -2.160 0.054 0.516
C12 C13 #16 C14 1 1 3 0 109.693 107.517 2.176 0.079 0.777
C12 C13 #16 H131 1 1 5 0 111.940 110.549 1.391 0.027 0.636
C12 C13 #16 H132 1 1 5 0 110.694 110.549 0.145 0.000 0.636
C14 C13 #16 H131 3 1 5 0 109.548 108.385 1.163 0.019 0.650
C14 C13 #16 H132 3 1 5 0 107.975 108.385 -0.410 0.002 0.650
H131 C13 #16 H132 5 1 5 0 106.877 108.836 -1.959 0.044 0.516
O14 C14 #17 O15 7 3 6 0 125.937 124.425 1.512 0.057 1.155
O14 C14 #17 C13 7 3 1 0 124.297 124.410 -0.113 0.000 0.938
O15 C14 #17 C13 6 3 1 0 109.572 109.716 -0.144 0.000 1.043
TOTAL ANGLE STRAIN ENERGY = 15.6718
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C9 O10 #1 C11 1 6 3 0 116.065 8.010 0.013 -0.039 -0.153
C11 O10 #1 C9 3 6 1 0 116.065 8.010 0.006 0.032 0.252
C7 O15 #4 C14 1 6 3 0 116.300 8.245 0.023 -0.072 -0.153
C14 O15 #4 C7 3 6 1 0 116.300 8.245 0.002 0.013 0.252
C3 N4 #5 C5 1 8 1 0 112.578 5.560 0.024 0.104 0.312
C5 N4 #5 C3 1 8 1 0 112.578 5.560 0.018 0.077 0.312
C3 N4 #5 C8 1 8 1 0 107.231 0.213 0.024 0.004 0.312
C8 N4 #5 C3 1 8 1 0 107.231 0.213 0.048 0.008 0.312
C5 N4 #5 C8 1 8 1 0 107.018 0.000 0.018 0.000 0.312
C8 N4 #5 C5 1 8 1 0 107.018 0.000 0.048 0.000 0.312
C2 C1 #6 C8 2 2 1 0 109.933 -12.208 0.005 -0.031 0.207
C8 C1 #6 C2 1 2 2 0 109.933 -12.208 0.016 -0.097 0.203
C2 C1 #6 C9 2 2 1 0 126.651 4.510 0.005 0.011 0.207
C9 C1 #6 C2 1 2 2 0 126.651 4.510 0.011 0.026 0.203
C8 C1 #6 C9 1 2 1 0 123.312 5.269 0.016 0.052 0.250
C9 C1 #6 C8 1 2 1 0 123.312 5.269 0.011 0.037 0.250
C1 C2 #7 C3 2 2 1 0 111.497 -10.644 0.005 -0.027 0.207
C3 C2 #7 C1 1 2 2 0 111.497 -10.644 0.007 -0.038 0.203
C1 C2 #7 H2 2 2 5 0 125.284 4.280 0.005 0.011 0.207
H2 C2 #7 C1 5 2 2 0 125.284 4.280 -0.002 -0.004 0.157
C3 C2 #7 H2 1 2 5 0 123.202 3.094 0.007 0.012 0.215
H2 C2 #7 C3 5 2 1 0 123.202 3.094 -0.002 -0.002 0.128
N4 C3 #8 C2 8 1 2 0 105.767 -5.786 0.024 -0.126 0.363
C2 C3 #8 N4 2 1 8 0 105.767 -5.786 0.007 -0.022 0.214
N4 C3 #8 H31 8 1 5 0 113.637 3.340 0.024 0.072 0.358
H31 C3 #8 N4 5 1 8 0 113.637 3.340 0.003 0.001 0.027
N4 C3 #8 H32 8 1 5 0 109.189 -1.108 0.024 -0.024 0.358
H32 C3 #8 N4 5 1 8 0 109.189 -1.108 0.002 0.000 0.027
C2 C3 #8 H31 2 1 5 0 110.433 0.141 0.007 0.001 0.234
H31 C3 #8 C2 5 1 2 0 110.433 0.141 0.003 0.000 0.088
C2 C3 #8 H32 2 1 5 0 109.850 -0.442 0.007 -0.002 0.234
H32 C3 #8 C2 5 1 2 0 109.850 -0.442 0.002 0.000 0.088
H31 C3 #8 H32 5 1 5 0 107.933 -0.903 0.003 -0.001 0.115
H32 C3 #8 H31 5 1 5 0 107.933 -0.903 0.002 -0.001 0.115
N4 C5 #9 C6 8 1 1 0 104.096 -4.194 0.018 -0.052 0.282
C6 C5 #9 N4 1 1 8 0 104.096 -4.194 0.012 -0.017 0.136
N4 C5 #9 H51 8 1 5 0 111.138 0.841 0.018 0.013 0.358
H51 C5 #9 N4 5 1 8 0 111.138 0.841 0.001 0.000 0.027
N4 C5 #9 H52 8 1 5 0 112.538 2.241 0.018 0.036 0.358
H52 C5 #9 N4 5 1 8 0 112.538 2.241 0.005 0.001 0.027
C6 C5 #9 H51 1 1 5 0 111.717 1.168 0.012 0.008 0.227
H51 C5 #9 C6 5 1 1 0 111.717 1.168 0.001 0.000 0.070
C6 C5 #9 H52 1 1 5 0 109.088 -1.461 0.012 -0.010 0.227
H52 C5 #9 C6 5 1 1 0 109.088 -1.461 0.005 -0.001 0.070
H51 C5 #9 H52 5 1 5 0 108.257 -0.579 0.001 0.000 0.115
H52 C5 #9 H51 5 1 5 0 108.257 -0.579 0.005 -0.001 0.115
C5 C6 #10 C7 1 1 1 0 102.025 -7.583 0.012 -0.046 0.206
C7 C6 #10 C5 1 1 1 0 102.025 -7.583 0.011 -0.045 0.206
C5 C6 #10 H61 1 1 5 0 110.408 -0.141 0.012 -0.001 0.227
H61 C6 #10 C5 5 1 1 0 110.408 -0.141 0.004 0.000 0.070
C5 C6 #10 H62 1 1 5 0 111.453 0.904 0.012 0.006 0.227
H62 C6 #10 C5 5 1 1 0 111.453 0.904 0.001 0.000 0.070
C7 C6 #10 H61 1 1 5 0 110.618 0.069 0.011 0.000 0.227
H61 C6 #10 C7 5 1 1 0 110.618 0.069 0.004 0.000 0.070
C7 C6 #10 H62 1 1 5 0 113.048 2.499 0.011 0.016 0.227
H62 C6 #10 C7 5 1 1 0 113.048 2.499 0.001 0.001 0.070
H61 C6 #10 H62 5 1 5 0 109.144 0.308 0.004 0.000 0.115
H62 C6 #10 H61 5 1 5 0 109.144 0.308 0.001 0.000 0.115
O15 C7 #11 C6 6 1 1 0 108.437 0.304 0.023 0.007 0.417
C6 C7 #11 O15 1 1 6 0 108.437 0.304 0.011 0.001 0.173
O15 C7 #11 C8 6 1 1 0 110.767 2.634 0.023 0.063 0.417
C8 C7 #11 O15 1 1 6 0 110.767 2.634 0.038 0.044 0.173
O15 C7 #11 H7 6 1 5 0 111.876 3.299 0.023 0.082 0.436
H7 C7 #11 O15 5 1 6 0 111.876 3.299 0.003 0.000 0.013
C6 C7 #11 C8 1 1 1 0 102.887 -6.721 0.011 -0.039 0.206
C8 C7 #11 C6 1 1 1 0 102.887 -6.721 0.038 -0.132 0.206
C6 C7 #11 H7 1 1 5 0 111.965 1.416 0.011 0.009 0.227
H7 C7 #11 C6 5 1 1 0 111.965 1.416 0.003 0.001 0.070
C8 C7 #11 H7 1 1 5 0 110.548 -0.001 0.038 0.000 0.227
H7 C7 #11 C8 5 1 1 0 110.548 -0.001 0.003 0.000 0.070
N4 C8 #12 C1 8 1 2 0 105.568 -5.985 0.048 -0.262 0.363
C1 C8 #12 N4 2 1 8 0 105.568 -5.985 0.016 -0.050 0.214
N4 C8 #12 C7 8 1 1 0 106.055 -2.235 0.048 -0.076 0.282
C7 C8 #12 N4 1 1 8 0 106.055 -2.235 0.038 -0.029 0.136
N4 C8 #12 H8 8 1 5 0 106.471 -3.826 0.048 -0.165 0.358
H8 C8 #12 N4 5 1 8 0 106.471 -3.826 0.005 -0.001 0.027
C1 C8 #12 C7 2 1 1 0 119.251 9.806 0.016 0.076 0.197
C7 C8 #12 C1 1 1 2 0 119.251 9.806 0.038 0.127 0.136
C1 C8 #12 H8 2 1 5 0 109.645 -0.647 0.016 -0.006 0.234
H8 C8 #12 C1 5 1 2 0 109.645 -0.647 0.005 -0.001 0.088
C7 C8 #12 H8 1 1 5 0 109.043 -1.506 0.038 -0.033 0.227
H8 C8 #12 C7 5 1 1 0 109.043 -1.506 0.005 -0.001 0.070
O10 C9 #13 C1 6 1 2 0 110.638 1.939 0.013 0.024 0.387
C1 C9 #13 O10 2 1 6 0 110.638 1.939 0.011 0.010 0.183
O10 C9 #13 H91 6 1 5 0 111.246 2.669 0.013 0.037 0.436
H91 C9 #13 O10 5 1 6 0 111.246 2.669 0.004 0.000 0.013
O10 C9 #13 H92 6 1 5 0 107.066 -1.511 0.013 -0.021 0.436
H92 C9 #13 O10 5 1 6 0 107.066 -1.511 0.003 0.000 0.013
C1 C9 #13 H91 2 1 5 0 112.173 1.881 0.011 0.012 0.234
H91 C9 #13 C1 5 1 2 0 112.173 1.881 0.004 0.002 0.088
C1 C9 #13 H92 2 1 5 0 109.144 -1.148 0.011 -0.008 0.234
H92 C9 #13 C1 5 1 2 0 109.144 -1.148 0.003 -0.001 0.088
H91 C9 #13 H92 5 1 5 0 106.331 -2.505 0.004 -0.003 0.115
H92 C9 #13 H91 5 1 5 0 106.331 -2.505 0.003 -0.002 0.115
O10 C11 #14 O11 6 3 7 0 126.128 1.703 0.006 0.013 0.494
O11 C11 #14 O10 7 3 6 0 126.128 1.703 0.000 0.001 0.578
O10 C11 #14 C12 6 3 1 0 109.847 0.131 0.006 0.002 0.732
C12 C11 #14 O10 1 3 6 0 109.847 0.131 0.018 0.002 0.338
O11 C11 #14 C12 7 3 1 0 123.964 -0.446 0.000 0.000 0.856
C12 C11 #14 O11 1 3 7 0 123.964 -0.446 0.018 -0.003 0.154
C11 C12 #15 C13 3 1 1 0 110.639 3.122 0.018 0.013 0.092
C13 C12 #15 C11 1 1 3 0 110.639 3.122 0.013 0.021 0.211
C11 C12 #15 H121 3 1 5 0 107.829 -0.556 0.018 -0.004 0.157
H121 C12 #15 C11 5 1 3 0 107.829 -0.556 0.003 0.000 0.115
C11 C12 #15 H122 3 1 5 0 109.188 0.803 0.018 0.006 0.157
H122 C12 #15 C11 5 1 3 0 109.188 0.803 0.003 0.001 0.115
C13 C12 #15 H121 1 1 5 0 110.344 -0.205 0.013 -0.002 0.227
H121 C12 #15 C13 5 1 1 0 110.344 -0.205 0.003 0.000 0.070
C13 C12 #15 H122 1 1 5 0 112.002 1.453 0.013 0.011 0.227
H122 C12 #15 C13 5 1 1 0 112.002 1.453 0.003 0.001 0.070
H121 C12 #15 H122 5 1 5 0 106.676 -2.160 0.003 -0.002 0.115
H122 C12 #15 H121 5 1 5 0 106.676 -2.160 0.003 -0.002 0.115
C12 C13 #16 C14 1 1 3 0 109.693 2.176 0.013 0.015 0.211
C14 C13 #16 C12 3 1 1 0 109.693 2.176 0.015 0.007 0.092
C12 C13 #16 H131 1 1 5 0 111.940 1.391 0.013 0.010 0.227
H131 C13 #16 C12 5 1 1 0 111.940 1.391 0.003 0.001 0.070
C12 C13 #16 H132 1 1 5 0 110.694 0.145 0.013 0.001 0.227
H132 C13 #16 C12 5 1 1 0 110.694 0.145 0.003 0.000 0.070
C14 C13 #16 H131 3 1 5 0 109.548 1.163 0.015 0.007 0.157
H131 C13 #16 C14 5 1 3 0 109.548 1.163 0.003 0.001 0.115
C14 C13 #16 H132 3 1 5 0 107.975 -0.410 0.015 -0.002 0.157
H132 C13 #16 C14 5 1 3 0 107.975 -0.410 0.003 0.000 0.115
H131 C13 #16 H132 5 1 5 0 106.877 -1.959 0.003 -0.002 0.115
H132 C13 #16 H131 5 1 5 0 106.877 -1.959 0.003 -0.001 0.115
O14 C14 #17 O15 7 3 6 0 125.937 1.512 0.000 0.000 0.578
O15 C14 #17 O14 6 3 7 0 125.937 1.512 0.002 0.005 0.494
O14 C14 #17 C13 7 3 1 0 124.297 -0.113 0.000 0.000 0.856
C13 C14 #17 O14 1 3 7 0 124.297 -0.113 0.015 -0.001 0.154
O15 C14 #17 C13 6 3 1 0 109.572 -0.144 0.002 -0.001 0.732
C13 C14 #17 O15 1 3 6 0 109.572 -0.144 0.015 -0.002 0.338
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3565
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N4 C5 C8 #12 1 8 1 1 -57.959 0.000 0.000
C3 N4 C8 C5 #9 1 8 1 1 55.032 0.000 0.000
C5 N4 C8 C3 #8 1 8 1 1 -54.939 0.000 0.000
C2 C1 C8 C9 #13 2 2 1 1 2.913 0.006 0.030
C2 C1 C9 C8 #12 2 2 1 1 -3.414 0.008 0.030
C8 C1 C9 C2 #7 1 2 1 2 3.277 0.007 0.030
C1 C2 C3 H2 #18 2 2 1 5 -1.188 0.000 0.013
C1 C2 H2 C3 #8 2 2 5 1 1.354 0.001 0.013
C3 C2 H2 C1 #6 1 2 5 2 -1.321 0.000 0.013
O10 C11 O11 C12 #15 6 3 7 1 2.590 0.021 0.141
O10 C11 C12 O11 #2 6 3 1 7 -2.223 0.015 0.141
O11 C11 C12 O10 #1 7 3 1 6 2.522 0.020 0.141
O14 C14 O15 C13 #16 7 3 6 1 -4.622 0.066 0.141
O14 C14 C13 O15 #4 7 3 1 6 4.529 0.063 0.141
O15 C14 C13 O14 #3 6 3 1 7 -3.970 0.049 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2555
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O10 C9 #13 C1 #6 C2 6 1 2 2 0 -122.707 -0.654 0.425 0.168 -0.875
O10 C9 #13 C1 #6 C8 6 1 2 1 0 61.378 -0.345 -0.467 0.000 0.490
O10 C11 #14 C12 #15 C13 6 3 1 1 0 85.445 -0.317 -0.117 -0.333 0.202
O10 C11 #14 C12 #15 H121 6 3 1 5 0 -153.800 0.011 0.000 -0.624 0.330
O10 C11 #14 C12 #15 H122 6 3 1 5 0 -38.263 -0.143 0.000 -0.624 0.330
O11 C11 #14 O10 #1 C9 7 3 6 1 0 6.990 -0.118 0.682 7.184 -0.935
O11 C11 #14 C12 #15 C13 7 3 1 1 0 -91.874 0.716 0.825 0.139 0.325
O11 C11 #14 C12 #15 H121 7 3 1 5 0 28.881 0.453 0.659 -1.407 0.308
O11 C11 #14 C12 #15 H122 7 3 1 5 0 144.418 -0.216 0.659 -1.407 0.308
O14 C14 #17 O15 #4 C7 7 3 6 1 0 13.981 0.276 0.682 7.184 -0.935
O14 C14 #17 C13 #16 C12 7 3 1 1 0 -85.744 0.708 0.825 0.139 0.325
O14 C14 #17 C13 #16 H131 7 3 1 5 0 151.012 -0.143 0.659 -1.407 0.308
O14 C14 #17 C13 #16 H132 7 3 1 5 0 34.967 0.252 0.659 -1.407 0.308
O15 C7 #11 C6 #10 C5 6 1 1 1 0 -79.654 1.410 -0.688 1.757 0.477
O15 C7 #11 C6 #10 H61 6 1 1 5 0 162.891 0.131 -0.654 1.072 0.279
O15 C7 #11 C6 #10 H62 6 1 1 5 0 40.149 -0.062 -0.654 1.072 0.279
O15 C7 #11 C8 #12 N4 6 1 1 8 0 95.421 0.192 0.000 0.000 0.300
O15 C7 #11 C8 #12 C1 6 1 1 2 0 -23.346 0.201 0.000 0.000 0.300
O15 C7 #11 C8 #12 H8 6 1 1 5 0 -150.283 0.358 -0.654 1.072 0.279
O15 C14 #17 C13 #16 C12 6 3 1 1 0 89.448 -0.294 -0.117 -0.333 0.202
O15 C14 #17 C13 #16 H131 6 3 1 5 0 -33.796 -0.061 0.000 -0.624 0.330
O15 C14 #17 C13 #16 H132 6 3 1 5 0 -149.841 0.009 0.000 -0.624 0.330
N4 C3 #8 C2 #7 C1 8 1 2 2 5 0.079 -0.650 0.000 0.000 -0.650
N4 C3 #8 C2 #7 H2 8 1 2 5 0 -178.501 0.001 0.000 0.204 0.464
N4 C5 #9 C6 #10 C7 8 1 1 1 5 -42.286 -0.007 0.000 -0.158 0.323
N4 C5 #9 C6 #10 H61 8 1 1 5 0 75.320 -1.571 -0.744 -1.235 0.337
N4 C5 #9 C6 #10 H62 8 1 1 5 0 -163.203 -0.058 -0.744 -1.235 0.337
N4 C8 #12 C1 #6 C2 8 1 2 2 5 -0.613 -0.650 0.000 0.000 -0.650
N4 C8 #12 C1 #6 C9 8 1 2 1 0 175.900 0.008 -0.504 0.371 0.557
N4 C8 #12 C7 #11 C6 8 1 1 1 5 -20.284 0.221 0.000 -0.158 0.323
N4 C8 #12 C7 #11 H7 8 1 1 5 0 -139.989 -0.345 -0.744 -1.235 0.337
C1 C2 #7 C3 #8 H31 2 2 1 5 0 -123.272 -0.705 0.501 -0.410 -0.535
C1 C2 #7 C3 #8 H32 2 2 1 5 0 117.792 -0.720 0.501 -0.410 -0.535
C1 C8 #12 N4 #5 C3 2 1 8 1 5 0.643 0.297 0.000 0.000 0.297
C1 C8 #12 N4 #5 C5 2 1 8 1 0 121.661 0.282 0.000 -0.300 0.500
C1 C8 #12 C7 #11 C6 2 1 1 1 0 -139.051 0.602 -0.295 0.438 0.584
C1 C8 #12 C7 #11 H7 2 1 1 5 0 101.244 -0.154 0.321 -0.411 0.144
C1 C9 #13 O10 #1 C11 2 1 6 3 0 88.777 0.094 0.000 0.000 0.200
C2 C1 #6 C8 #12 C7 2 2 1 1 0 118.404 -0.546 -0.494 0.274 -0.630
C2 C1 #6 C8 #12 H8 2 2 1 5 0 -114.942 -0.718 0.501 -0.410 -0.535
C2 C1 #6 C9 #13 H91 2 2 1 5 0 2.157 -0.033 0.501 -0.410 -0.535
C2 C1 #6 C9 #13 H92 2 2 1 5 0 119.731 -0.718 0.501 -0.410 -0.535
C2 C3 #8 N4 #5 C5 2 1 8 1 0 -117.897 0.264 0.000 -0.300 0.500
C2 C3 #8 N4 #5 C8 2 1 8 1 5 -0.457 0.297 0.000 0.000 0.297
C3 N4 #5 C5 #9 C6 1 8 1 1 0 147.344 0.349 -0.439 0.786 0.272
C3 N4 #5 C5 #9 H51 1 8 1 5 0 -92.250 0.118 0.393 -0.385 0.562
C3 N4 #5 C5 #9 H52 1 8 1 5 0 29.358 0.566 0.393 -0.385 0.562
C3 N4 #5 C8 #12 C7 1 8 1 1 0 -126.802 0.679 -0.439 0.786 0.272
C3 N4 #5 C8 #12 H8 1 8 1 5 0 117.149 0.361 0.393 -0.385 0.562
C3 C2 #7 C1 #6 C8 1 2 2 1 5 0.340 0.000 0.000 12.000 0.000
C3 C2 #7 C1 #6 C9 1 2 2 1 0 -176.029 0.057 -0.403 12.000 0.000
C5 N4 #5 C3 #8 H31 1 8 1 5 0 3.405 0.949 0.393 -0.385 0.562
C5 N4 #5 C3 #8 H32 1 8 1 5 0 123.948 0.378 0.393 -0.385 0.562
C5 N4 #5 C8 #12 C7 1 8 1 1 5 -5.784 0.754 0.115 -0.390 0.658
C5 N4 #5 C8 #12 H8 1 8 1 5 0 -121.832 0.376 0.393 -0.385 0.562
C5 C6 #10 C7 #11 C8 1 1 1 1 5 37.713 0.266 0.144 -0.547 1.126
C5 C6 #10 C7 #11 H7 1 1 1 5 0 156.432 0.014 0.639 -0.630 0.264
C6 C5 #9 N4 #5 C8 1 1 8 1 5 29.779 0.344 0.115 -0.390 0.658
C6 C7 #11 O15 #4 C14 1 1 6 3 0 -106.596 0.087 -0.547 0.000 0.320
C6 C7 #11 C8 #12 H8 1 1 1 5 0 94.012 -0.170 0.639 -0.630 0.264
C7 O15 #4 C14 #17 C13 1 6 3 1 0 -161.114 0.623 -1.244 5.482 0.365
C7 C6 #10 C5 #9 H51 1 1 1 5 0 -162.302 0.010 0.639 -0.630 0.264
C7 C6 #10 C5 #9 H52 1 1 1 5 0 78.050 -0.163 0.639 -0.630 0.264
C7 C8 #12 C1 #6 C9 1 1 2 1 0 -65.082 0.546 0.419 0.296 0.282
C8 N4 #5 C3 #8 H31 1 8 1 5 0 120.844 0.374 0.393 -0.385 0.562
C8 N4 #5 C3 #8 H32 1 8 1 5 0 -118.612 0.367 0.393 -0.385 0.562
C8 N4 #5 C5 #9 H51 1 8 1 5 0 150.185 0.209 0.393 -0.385 0.562
C8 N4 #5 C5 #9 H52 1 8 1 5 0 -88.207 0.073 0.393 -0.385 0.562
C8 C1 #6 C2 #7 H2 1 2 2 5 0 178.884 0.005 0.000 12.000 0.000
C8 C1 #6 C9 #13 H91 1 2 1 5 0 -173.758 0.004 0.000 -0.184 0.220
C8 C1 #6 C9 #13 H92 1 2 1 5 0 -56.183 -0.125 0.000 -0.184 0.220
C8 C7 #11 O15 #4 C14 1 1 6 3 0 141.204 0.171 -0.547 0.000 0.320
C8 C7 #11 C6 #10 H61 1 1 1 5 0 -79.743 -0.169 0.639 -0.630 0.264
C8 C7 #11 C6 #10 H62 1 1 1 5 0 157.515 0.014 0.639 -0.630 0.264
C9 O10 #1 C11 #14 C12 1 6 3 1 0 -170.257 0.171 -1.244 5.482 0.365
C9 C1 #6 C2 #7 H2 1 2 2 5 0 2.515 0.023 0.000 12.000 0.000
C9 C1 #6 C8 #12 H8 1 2 1 5 0 61.572 -0.142 0.000 -0.184 0.220
C11 O10 #1 C9 #13 H91 3 6 1 5 0 -36.612 0.415 0.572 0.000 -0.304
C11 O10 #1 C9 #13 H92 3 6 1 5 0 -152.394 -0.100 0.572 0.000 -0.304
C11 C12 #15 C13 #16 C14 3 1 1 3 0 -68.504 0.247 0.443 0.000 -1.140
C11 C12 #15 C13 #16 H131 3 1 1 5 0 53.320 -0.167 -0.256 0.058 0.000
C11 C12 #15 C13 #16 H132 3 1 1 5 0 172.445 0.000 -0.256 0.058 0.000
C14 O15 #4 C7 #11 H7 3 6 1 5 0 17.371 0.314 0.572 0.000 -0.304
C14 C13 #16 C12 #15 H121 3 1 1 5 0 172.248 0.000 -0.256 0.058 0.000
C14 C13 #16 C12 #15 H122 3 1 1 5 0 53.568 -0.166 -0.256 0.058 0.000
H2 C2 #7 C3 #8 H31 5 2 1 5 0 58.148 -0.564 -0.523 -0.228 0.208
H2 C2 #7 C3 #8 H32 5 2 1 5 0 -60.788 -0.563 -0.523 -0.228 0.208
H7 C7 #11 C6 #10 H61 5 1 1 5 0 38.977 -0.210 0.284 -1.386 0.314
H7 C7 #11 C6 #10 H62 5 1 1 5 0 -83.765 -1.106 0.284 -1.386 0.314
H7 C7 #11 C8 #12 H8 5 1 1 5 0 -25.693 0.202 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H61 5 1 1 5 0 -44.695 -0.395 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H62 5 1 1 5 0 76.781 -1.082 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H61 5 1 1 5 0 -164.343 -0.046 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H62 5 1 1 5 0 -42.866 -0.336 0.284 -1.386 0.314
H121 C12 #15 C13 #16 H131 5 1 1 5 0 -65.928 -0.948 0.284 -1.386 0.314
H121 C12 #15 C13 #16 H132 5 1 1 5 0 53.197 -0.652 0.284 -1.386 0.314
H122 C12 #15 C13 #16 H131 5 1 1 5 0 175.392 -0.004 0.284 -1.386 0.314
H122 C12 #15 C13 #16 H132 5 1 1 5 0 -65.483 -0.940 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.4310
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-30.480 18.973 54.449 -35.476 -49.453 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O14 #3 O10 #1 3.615 -0.074 0.055 -0.129 22.205 3.526 0.076
O15 #4 O10 #1 2.770 0.702 1.475 -0.773 21.771 3.558 0.076
O15 #4 O11 #2 3.743 -0.068 0.035 -0.103 21.456 3.526 0.076
N4 #5 O15 #4 3.219 0.144 0.567 -0.423 26.533 3.827 0.069
C1 #6 O11 #2 3.380 0.055 0.372 -0.317 15.253 3.916 0.061
C1 #6 O15 #4 2.840 1.574 2.607 -1.033 10.242 3.936 0.063
C2 #7 O10 #1 3.509 -0.004 0.261 -0.265 8.672 3.936 0.063
C2 #7 O11 #2 3.733 -0.055 0.112 -0.166 14.422 3.916 0.061
C2 #7 O15 #4 3.584 -0.029 0.202 -0.231 11.325 3.936 0.063
C3 #8 O15 #4 3.835 -0.067 0.055 -0.122 -15.004 3.771 0.068
C5 #9 O15 #4 2.932 0.636 1.330 -0.694 -9.695 3.771 0.068
C5 #9 C1 #6 3.408 0.161 0.587 -0.425 -5.375 4.075 0.067
C5 #9 C2 #7 3.418 0.150 0.568 -0.418 -5.589 4.075 0.067
C6 #10 O14 #3 3.535 -0.056 0.139 -0.195 0.000 3.747 0.067
C6 #10 C1 #6 3.698 -0.027 0.224 -0.251 0.000 4.075 0.067
C6 #10 C2 #7 4.210 -0.064 0.044 -0.107 0.000 4.075 0.067
C6 #10 C3 #8 3.632 -0.043 0.187 -0.230 0.000 3.938 0.068
C7 #11 O10 #1 3.167 0.147 0.569 -0.422 -12.426 3.771 0.068
C7 #11 O14 #3 2.744 1.404 2.403 -0.999 -14.229 3.747 0.067
C7 #11 C2 #7 3.515 0.062 0.410 -0.348 -5.638 4.075 0.067
C7 #11 C3 #8 3.505 -0.001 0.288 -0.290 8.007 3.938 0.068
C8 #12 O10 #1 3.115 0.218 0.687 -0.470 -13.811 3.771 0.068
C8 #12 O14 #3 4.140 -0.051 0.018 -0.069 -18.438 3.747 0.067
C9 #13 O11 #2 2.730 1.488 2.519 -1.031 -21.353 3.747 0.067
C9 #13 O15 #4 3.364 -0.005 0.281 -0.286 -17.491 3.771 0.068
C9 #13 N4 #5 3.826 -0.065 0.117 -0.182 -21.768 3.984 0.070
C9 #13 C3 #8 3.790 -0.064 0.110 -0.174 11.071 3.938 0.068
C9 #13 C7 #11 3.377 0.079 0.448 -0.369 8.510 3.938 0.068
C11 #14 O14 #3 3.909 -0.063 0.042 -0.105 -31.510 3.776 0.066
C11 #14 O15 #4 3.014 0.461 1.064 -0.603 -30.715 3.799 0.067
C11 #14 C1 #6 3.147 0.747 1.484 -0.738 -14.190 4.095 0.067
C11 #14 C2 #7 3.897 -0.060 0.125 -0.185 -15.980 4.095 0.067
C11 #14 C7 #11 3.911 -0.068 0.080 -0.147 15.468 3.961 0.068
C11 #14 C8 #12 4.017 -0.067 0.057 -0.124 21.964 3.961 0.068
C12 #15 O14 #3 3.192 0.097 0.475 -0.378 -2.671 3.747 0.067
C12 #15 O15 #4 3.126 0.202 0.661 -0.460 -2.057 3.771 0.068
C12 #15 C1 #6 4.326 -0.059 0.031 -0.090 -1.279 4.075 0.067
C12 #15 C7 #11 4.230 -0.058 0.027 -0.085 1.325 3.938 0.068
C12 #15 C9 #13 3.678 -0.052 0.160 -0.212 1.704 3.938 0.068
C13 #16 O10 #1 3.109 0.227 0.703 -0.476 -2.068 3.771 0.068
C13 #16 O11 #2 3.255 0.045 0.378 -0.333 -2.620 3.747 0.067
C13 #16 C1 #6 4.457 -0.053 0.021 -0.074 -1.242 4.075 0.067
C13 #16 C7 #11 3.661 -0.049 0.169 -0.218 1.146 3.938 0.068
C13 #16 C9 #13 4.303 -0.054 0.021 -0.076 1.946 3.938 0.068
C14 #17 O10 #1 2.960 0.610 1.287 -0.677 -31.257 3.799 0.067
C14 #17 O11 #2 3.972 -0.060 0.034 -0.094 -31.012 3.776 0.066
C14 #17 N4 #5 4.528 -0.048 0.014 -0.063 -38.720 4.006 0.070
C14 #17 C1 #6 3.914 -0.061 0.119 -0.180 -15.258 4.095 0.067
C14 #17 C5 #9 4.153 -0.063 0.037 -0.099 14.057 3.961 0.068
C14 #17 C6 #10 3.305 0.173 0.613 -0.440 0.000 3.961 0.068
C14 #17 C8 #12 3.609 -0.031 0.217 -0.249 18.311 3.961 0.068
C14 #17 C9 #13 4.009 -0.067 0.058 -0.125 22.547 3.961 0.068
C14 #17 C11 #14 3.016 0.931 1.753 -0.822 35.275 3.984 0.068
H2 #18 O11 #2 3.565 -0.030 0.012 -0.042 -7.853 3.280 0.036
H2 #18 N4 #5 3.400 -0.019 0.072 -0.091 -8.772 3.667 0.028
H2 #18 C8 #12 3.370 -0.022 0.064 -0.086 4.459 3.599 0.028
H2 #18 C9 #13 2.871 0.175 0.418 -0.243 5.348 3.599 0.028
H7 #19 O10 #1 3.211 -0.034 0.055 -0.089 0.000 3.325 0.035
H7 #19 O14 #3 2.379 0.854 1.431 -0.577 0.000 3.280 0.036
H7 #19 N4 #5 3.300 -0.007 0.103 -0.110 0.000 3.667 0.028
H7 #19 C1 #6 3.221 0.040 0.182 -0.142 0.000 3.793 0.025
H7 #19 C5 #9 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028
H7 #19 C9 #13 3.598 -0.028 0.028 -0.056 0.000 3.599 0.028
H7 #19 C13 #16 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H7 #19 C14 #17 2.481 1.257 1.899 -0.642 0.000 3.633 0.027
H8 #20 O10 #1 3.546 -0.031 0.015 -0.046 0.000 3.325 0.035
H8 #20 O15 #4 3.339 -0.035 0.033 -0.069 0.000 3.325 0.035
H8 #20 C2 #7 3.024 0.155 0.369 -0.214 0.000 3.793 0.025
H8 #20 C3 #8 3.081 0.035 0.189 -0.154 0.000 3.599 0.028
H8 #20 C5 #9 3.108 0.025 0.171 -0.146 0.000 3.599 0.028
H8 #20 C6 #10 2.918 0.131 0.350 -0.219 0.000 3.599 0.028
H8 #20 C9 #13 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H8 #20 H7 #19 2.334 0.172 0.377 -0.206 0.000 2.970 0.022
H31 #21 C1 #6 3.096 0.101 0.285 -0.184 0.000 3.793 0.025
H31 #21 C5 #9 2.504 1.060 1.644 -0.584 0.000 3.599 0.028
H31 #21 C6 #10 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028
H31 #21 C8 #12 3.177 0.005 0.132 -0.127 0.000 3.599 0.028
H31 #21 H2 #18 2.638 0.001 0.094 -0.093 0.000 2.970 0.022
H32 #22 C1 #6 3.055 0.130 0.330 -0.200 0.000 3.793 0.025
H32 #22 C5 #9 3.198 0.000 0.122 -0.121 0.000 3.599 0.028
H32 #22 C8 #12 3.119 0.021 0.164 -0.142 0.000 3.599 0.028
H32 #22 H2 #18 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H51 #23 C3 #8 2.985 0.083 0.272 -0.190 0.000 3.599 0.028
H51 #23 C7 #11 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H51 #23 C8 #12 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028
H51 #23 H31 #21 2.920 -0.021 0.027 -0.048 0.000 2.970 0.022
H52 #24 O15 #4 2.727 0.131 0.387 -0.256 0.000 3.325 0.035
H52 #24 C1 #6 3.541 -0.019 0.058 -0.077 0.000 3.793 0.025
H52 #24 C2 #7 3.373 0.000 0.106 -0.106 0.000 3.793 0.025
H52 #24 C3 #8 2.551 0.866 1.385 -0.519 0.000 3.599 0.028
H52 #24 C7 #11 2.732 0.371 0.706 -0.334 0.000 3.599 0.028
H52 #24 C8 #12 2.900 0.147 0.375 -0.228 0.000 3.599 0.028
H52 #24 H31 #21 2.192 0.412 0.720 -0.308 0.000 2.970 0.022
H61 #25 O15 #4 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035
H61 #25 N4 #5 2.729 0.477 0.852 -0.375 0.000 3.667 0.028
H61 #25 C8 #12 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H61 #25 H7 #19 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H61 #25 H8 #20 2.917 -0.021 0.027 -0.048 0.000 2.970 0.022
H61 #25 H51 #23 2.434 0.081 0.238 -0.157 0.000 2.970 0.022
H61 #25 H52 #24 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022
H62 #26 O14 #3 3.291 -0.036 0.035 -0.071 0.000 3.280 0.036
H62 #26 O15 #4 2.560 0.383 0.767 -0.384 0.000 3.325 0.035
H62 #26 N4 #5 3.321 -0.010 0.096 -0.106 0.000 3.667 0.028
H62 #26 C8 #12 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H62 #26 C14 #17 3.152 0.020 0.159 -0.139 0.000 3.633 0.027
H62 #26 H7 #19 2.717 -0.011 0.066 -0.077 0.000 2.970 0.022
H62 #26 H51 #23 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022
H62 #26 H52 #24 2.400 0.107 0.280 -0.172 0.000 2.970 0.022
H91 #27 O11 #2 2.429 0.664 1.169 -0.505 0.000 3.280 0.036
H91 #27 C2 #7 2.707 0.702 1.137 -0.435 0.000 3.793 0.025
H91 #27 C8 #12 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028
H91 #27 C11 #14 2.534 1.011 1.573 -0.562 0.000 3.633 0.027
H91 #27 H2 #18 2.609 0.007 0.107 -0.100 0.000 2.970 0.022
H92 #28 C2 #7 3.218 0.041 0.184 -0.143 0.000 3.793 0.025
H92 #28 C7 #11 3.715 -0.027 0.019 -0.046 0.000 3.599 0.028
H92 #28 C8 #12 2.890 0.156 0.390 -0.233 0.000 3.599 0.028
H92 #28 C11 #14 3.223 0.002 0.122 -0.120 0.000 3.633 0.027
H92 #28 H8 #20 2.767 -0.016 0.052 -0.068 0.000 2.970 0.022
H121 #29 O10 #1 3.232 -0.034 0.050 -0.085 0.000 3.325 0.035
H121 #29 O11 #2 2.580 0.285 0.628 -0.343 0.000 3.280 0.036
H121 #29 C14 #17 3.430 -0.023 0.057 -0.080 0.000 3.633 0.027
H122 #30 O10 #1 2.464 0.643 1.134 -0.492 0.000 3.325 0.035
H122 #30 O11 #2 3.213 -0.036 0.047 -0.083 0.000 3.280 0.036
H122 #30 O14 #3 3.003 -0.019 0.109 -0.129 0.000 3.280 0.036
H122 #30 O15 #4 3.552 -0.031 0.015 -0.046 0.000 3.325 0.035
H122 #30 C9 #13 3.886 -0.024 0.010 -0.034 0.000 3.599 0.028
H122 #30 C14 #17 2.699 0.484 0.860 -0.376 0.000 3.633 0.027
H131 #31 O10 #1 3.522 -0.032 0.017 -0.048 0.000 3.325 0.035
H131 #31 O11 #2 3.093 -0.030 0.076 -0.106 0.000 3.280 0.036
H131 #31 O14 #3 3.236 -0.036 0.043 -0.079 0.000 3.280 0.036
H131 #31 O15 #4 2.435 0.744 1.274 -0.530 0.000 3.325 0.035
H131 #31 C7 #11 3.873 -0.024 0.011 -0.035 0.000 3.599 0.028
H131 #31 C11 #14 2.716 0.446 0.806 -0.361 0.000 3.633 0.027
H131 #31 H121 #29 2.565 0.019 0.131 -0.112 0.000 2.970 0.022
H131 #31 H122 #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H132 #32 O14 #3 2.607 0.240 0.560 -0.321 0.000 3.280 0.036
H132 #32 O15 #4 3.212 -0.034 0.055 -0.089 0.000 3.325 0.035
H132 #32 C11 #14 3.446 -0.024 0.054 -0.078 0.000 3.633 0.027
H132 #32 H121 #29 2.467 0.062 0.206 -0.144 0.000 2.970 0.022
H132 #32 H122 #30 2.568 0.018 0.129 -0.111 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-ACETYL-3-AMINO-5-METHYLENE-CDELTA-3--PYRROLIN-2-ONE 981051409
New Structure Name/Conformational Index: DADLAV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CR N1 #3 NC=O N2 #4 NC=C
C1 #5 C=ON C2 #6 C=C C3 #7 C=C C4 #8 C=C
C5 #9 C=OR C6 #10 CR C7 #11 C=C H1 #12 HNCO
H2 #13 HNCC H3 #14 HNCC H4 #15 HC H5 #16 HC
H6 #17 HC H7 #18 HC H8 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 40
C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 2
C5 #9 3 C6 #10 1 C7 #11 2 H1 #12 28
H2 #13 28 H3 #14 28 H4 #15 5 H5 #16 5
H6 #17 5 H7 #18 5 H8 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.539 N2 #4 -0.900
C1 #5 0.616 C2 #6 0.114 C3 #7 0.014 C4 #8 0.109
C5 #9 0.495 C6 #10 0.061 C7 #11 -0.300 H1 #12 0.370
H2 #13 0.400 H3 #14 0.400 H4 #15 0.150 H5 #16 0.150
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.84138
Bond Stretching 0.82291
Angle Bending 15.47605
Out-of-Plane Bending -1.04104
Stretch-Bend -0.10114
Bond Torsion
Rotatable Bonds 5.02801
Ring Bonds 1.53576
Total Torsion 6.56376
Nonbonded
vdW Repulsion 18.87096
vdW Attraction -13.00842
Net vdW 5.86254
Electrostatic 4.25830
RMS gradient = 3.20E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #5 7 3 0 1.217 1.222 -0.005 0.023 12.950
O2 #2 C5 #9 7 3 0 1.232 1.222 0.010 0.094 12.950
N1 #3 C1 #5 10 3 0 1.376 1.369 0.007 0.023 5.829
N1 #3 C4 #8 10 2 0 1.361 1.362 -0.001 0.001 6.329
N1 #3 H1 #12 10 28 0 1.009 1.015 -0.006 0.016 6.663
N2 #4 C2 #6 40 2 0 1.375 1.370 0.005 0.011 6.110
N2 #4 H2 #13 40 28 0 1.022 1.018 0.004 0.007 6.576
N2 #4 H3 #14 40 28 0 1.021 1.018 0.003 0.003 6.576
C1 #5 C2 #6 3 2 1 1.505 1.468 0.037 0.421 4.565
C2 #6 C3 #7 2 2 0 1.344 1.333 0.011 0.078 9.505
C3 #7 C4 #8 2 2 1 1.443 1.430 0.013 0.059 5.310
C3 #7 C5 #9 2 3 1 1.478 1.468 0.010 0.030 4.565
C4 #8 C7 #11 2 2 0 1.333 1.333 0.000 0.000 9.505
C5 #9 C6 #10 3 1 0 1.505 1.492 0.013 0.053 4.190
C6 #10 H6 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #10 H7 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #10 H8 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #11 H4 #15 2 5 0 1.086 1.083 0.003 0.003 5.170
C7 #11 H5 #16 2 5 0 1.084 1.083 0.001 0.000 5.170
TOTAL BOND STRAIN ENERGY = 0.8229
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 2 0 111.530 120.703 -9.173 1.963 1.000
C1 N1 #3 H1 3 10 28 0 122.045 120.277 1.768 0.039 0.575
C4 N1 #3 H1 2 10 28 0 126.340 118.553 7.787 0.802 0.638
C2 N2 #4 H2 2 40 28 0 111.928 111.053 0.875 0.013 0.767
C2 N2 #4 H3 2 40 28 0 111.438 111.053 0.385 0.002 0.767
H2 N2 #4 H3 28 40 28 0 112.822 109.160 3.662 0.160 0.560
O1 C1 #5 N1 7 3 10 0 127.678 127.152 0.526 0.005 0.907
O1 C1 #5 C2 7 3 2 1 126.038 122.623 3.415 0.234 0.936
N1 C1 #5 C2 10 3 2 1 106.274 111.721 -5.447 0.703 1.042
N2 C2 #6 C1 40 2 3 1 122.150 116.408 5.742 0.710 1.024
N2 C2 #6 C3 40 2 2 0 132.998 126.830 6.168 0.617 0.773
C1 C2 #6 C3 3 2 2 1 104.846 111.297 -6.451 0.520 0.545
C2 C3 #7 C4 2 2 2 1 111.578 121.550 -9.972 1.742 0.747
C2 C3 #7 C5 2 2 3 1 120.952 111.297 9.655 1.039 0.545
C4 C3 #7 C5 2 2 3 2 127.463 118.456 9.007 1.488 0.893
N1 C4 #8 C3 10 2 2 1 105.745 117.324 -11.579 3.260 1.026
N1 C4 #8 C7 10 2 2 0 123.279 120.828 2.451 0.130 1.003
C3 C4 #8 C7 2 2 2 1 130.950 121.550 9.400 1.352 0.747
O2 C5 #9 C3 7 3 2 1 120.334 122.623 -2.289 0.109 0.936
O2 C5 #9 C6 7 3 1 0 121.104 124.410 -3.306 0.230 0.938
C3 C5 #9 C6 2 3 1 1 118.553 116.853 1.700 0.069 1.106
C5 C6 #10 H6 3 1 5 0 111.302 108.385 2.918 0.119 0.650
C5 C6 #10 H7 3 1 5 0 108.935 108.385 0.550 0.004 0.650
C5 C6 #10 H8 3 1 5 0 109.574 108.385 1.189 0.020 0.650
H6 C6 #10 H7 5 1 5 0 107.557 108.836 -1.279 0.019 0.516
H6 C6 #10 H8 5 1 5 0 109.746 108.836 0.910 0.009 0.516
H7 C6 #10 H8 5 1 5 0 109.690 108.836 0.854 0.008 0.516
C4 C7 #11 H4 2 2 5 0 121.249 121.004 0.245 0.001 0.535
C4 C7 #11 H5 2 2 5 0 122.441 121.004 1.437 0.024 0.535
H4 C7 #11 H5 5 2 5 0 116.302 119.523 -3.221 0.085 0.365
TOTAL ANGLE STRAIN ENERGY = 15.4761
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 2 0 111.530 -9.173 0.007 -0.051 0.300
C4 N1 #3 C1 2 10 3 0 111.530 -9.173 -0.001 0.010 0.300
C1 N1 #3 H1 3 10 28 0 122.045 1.768 0.007 0.005 0.137
H1 N1 #3 C1 28 10 3 0 122.045 1.768 -0.006 -0.002 0.066
C4 N1 #3 H1 2 10 28 0 126.340 7.787 -0.001 -0.008 0.300
H1 N1 #3 C4 28 10 2 0 126.340 7.787 -0.006 -0.011 0.100
C2 N2 #4 H2 2 40 28 0 111.928 0.875 0.005 0.004 0.342
H2 N2 #4 C2 28 40 2 0 111.928 0.875 0.004 0.001 0.156
C2 N2 #4 H3 2 40 28 0 111.438 0.385 0.005 0.002 0.342
H3 N2 #4 C2 28 40 2 0 111.438 0.385 0.003 0.000 0.156
H2 N2 #4 H3 28 40 28 0 112.822 3.662 0.004 0.003 0.094
H3 N2 #4 H2 28 40 28 0 112.822 3.662 0.003 0.002 0.094
O1 C1 #5 N1 7 3 10 0 127.678 0.526 -0.005 -0.005 0.771
N1 C1 #5 O1 10 3 7 0 127.678 0.526 0.007 0.003 0.353
O1 C1 #5 C2 7 3 2 1 126.038 3.415 -0.005 -0.034 0.794
C2 C1 #5 O1 2 3 7 1 126.038 3.415 0.037 0.068 0.214
N1 C1 #5 C2 10 3 2 1 106.274 -5.447 0.007 -0.061 0.600
C2 C1 #5 N1 2 3 10 1 106.274 -5.447 0.037 -0.151 0.298
N2 C2 #6 C1 40 2 3 1 122.150 5.742 0.005 0.021 0.300
C1 C2 #6 N2 3 2 40 1 122.150 5.742 0.037 0.161 0.300
N2 C2 #6 C3 40 2 2 0 132.998 6.168 0.005 0.030 0.390
C3 C2 #6 N2 2 2 40 0 132.998 6.168 0.011 0.048 0.289
C1 C2 #6 C3 3 2 2 2 104.846 -6.451 0.037 -0.067 0.112
C3 C2 #6 C1 2 2 3 2 104.846 -6.451 0.011 -0.027 0.155
C2 C3 #7 C4 2 2 2 1 111.578 -9.972 0.011 -0.059 0.219
C4 C3 #7 C2 2 2 2 1 111.578 -9.972 0.013 -0.079 0.250
C2 C3 #7 C5 2 2 3 2 120.952 9.655 0.011 0.041 0.155
C5 C3 #7 C2 3 2 2 2 120.952 9.655 0.010 0.026 0.112
C4 C3 #7 C5 2 2 3 3 127.463 9.007 0.013 0.085 0.300
C5 C3 #7 C4 3 2 2 3 127.463 9.007 0.010 0.066 0.300
N1 C4 #8 C3 10 2 2 1 105.745 -11.579 -0.001 0.012 0.300
C3 C4 #8 N1 2 2 10 1 105.745 -11.579 0.013 -0.110 0.300
N1 C4 #8 C7 10 2 2 0 123.279 2.451 -0.001 -0.003 0.300
C7 C4 #8 N1 2 2 10 0 123.279 2.451 0.000 0.000 0.300
C3 C4 #8 C7 2 2 2 1 130.950 9.400 0.013 0.074 0.250
C7 C4 #8 C3 2 2 2 1 130.950 9.400 0.000 0.000 0.219
O2 C5 #9 C3 7 3 2 1 120.334 -2.289 0.010 -0.046 0.794
C3 C5 #9 O2 2 3 7 1 120.334 -2.289 0.010 -0.012 0.214
O2 C5 #9 C6 7 3 1 0 121.104 -3.306 0.010 -0.072 0.856
C6 C5 #9 O2 1 3 7 0 121.104 -3.306 0.013 -0.017 0.154
C3 C5 #9 C6 2 3 1 2 118.553 1.700 0.010 0.017 0.409
C6 C5 #9 C3 1 3 2 2 118.553 1.700 0.013 0.014 0.246
C5 C6 #10 H6 3 1 5 0 111.302 2.918 0.013 0.015 0.157
H6 C6 #10 C5 5 1 3 0 111.302 2.918 0.000 0.000 0.115
C5 C6 #10 H7 3 1 5 0 108.935 0.550 0.013 0.003 0.157
H7 C6 #10 C5 5 1 3 0 108.935 0.550 0.001 0.000 0.115
C5 C6 #10 H8 3 1 5 0 109.574 1.189 0.013 0.006 0.157
H8 C6 #10 C5 5 1 3 0 109.574 1.189 0.000 0.000 0.115
H6 C6 #10 H7 5 1 5 0 107.557 -1.279 0.000 0.000 0.115
H7 C6 #10 H6 5 1 5 0 107.557 -1.279 0.001 0.000 0.115
H6 C6 #10 H8 5 1 5 0 109.746 0.910 0.000 0.000 0.115
H8 C6 #10 H6 5 1 5 0 109.746 0.910 0.000 0.000 0.115
H7 C6 #10 H8 5 1 5 0 109.690 0.854 0.001 0.000 0.115
H8 C6 #10 H7 5 1 5 0 109.690 0.854 0.000 0.000 0.115
C4 C7 #11 H4 2 2 5 0 121.249 0.245 0.000 0.000 0.207
H4 C7 #11 C4 5 2 2 0 121.249 0.245 0.003 0.000 0.157
C4 C7 #11 H5 2 2 5 0 122.441 1.437 0.000 0.000 0.207
H5 C7 #11 C4 5 2 2 0 122.441 1.437 0.001 0.001 0.157
H4 C7 #11 H5 5 2 5 0 116.302 -3.221 0.003 -0.003 0.140
H5 C7 #11 H4 5 2 5 0 116.302 -3.221 0.001 -0.001 0.140
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1011
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 H1 #12 3 10 2 28 2.673 -0.003 -0.020
C1 N1 H1 C4 #8 3 10 28 2 -2.934 -0.004 -0.020
C4 N1 H1 C1 #5 2 10 28 3 3.088 -0.004 -0.020
C2 N2 H2 H3 #14 2 40 28 28 -47.690 -0.349 -0.007
C2 N2 H3 H2 #13 2 40 28 28 47.477 -0.346 -0.007
H2 N2 H3 C2 #6 28 40 28 2 -48.098 -0.355 -0.007
O1 C1 N1 C2 #6 7 3 10 2 -1.045 0.003 0.116
O1 C1 C2 N1 #3 7 3 2 10 1.023 0.003 0.116
N1 C1 C2 O1 #1 10 3 2 7 -0.862 0.002 0.116
N2 C2 C1 C3 #7 40 2 3 2 -0.723 0.000 0.020
N2 C2 C3 C1 #5 40 2 2 3 0.837 0.000 0.020
C1 C2 C3 N2 #4 3 2 2 40 -0.633 0.000 0.020
C2 C3 C4 C5 #9 2 2 2 3 0.775 0.000 0.020
C2 C3 C5 C4 #8 2 2 3 2 -0.841 0.000 0.020
C4 C3 C5 C2 #6 2 2 3 2 0.908 0.000 0.020
N1 C4 C3 C7 #11 10 2 2 2 1.399 0.001 0.020
N1 C4 C7 C3 #7 10 2 2 2 -1.611 0.001 0.020
C3 C4 C7 N1 #3 2 2 2 10 1.783 0.001 0.020
O2 C5 C3 C6 #10 7 3 2 1 0.900 0.002 0.138
O2 C5 C6 C3 #7 7 3 1 2 -0.907 0.002 0.138
C3 C5 C6 O2 #2 2 3 1 7 0.884 0.002 0.138
C4 C7 H4 H5 #16 2 2 5 5 -0.863 0.000 0.006
C4 C7 H5 H4 #15 2 2 5 5 0.875 0.000 0.006
H4 C7 H5 C4 #8 5 2 5 2 -0.823 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0410
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #5 N1 #3 C4 7 3 10 2 0 177.205 0.014 0.000 6.000 0.000
O1 C1 #5 N1 #3 H1 7 3 10 28 0 0.359 0.981 1.435 4.975 -0.454
O1 C1 #5 C2 #6 N2 7 3 2 40 1 1.630 0.002 0.000 2.500 0.000
O1 C1 #5 C2 #6 C3 7 3 2 2 1 -177.622 0.004 0.362 1.978 0.000
O2 C5 #9 C3 #7 C2 7 3 2 2 1 -46.770 1.355 0.362 1.978 0.000
O2 C5 #9 C3 #7 C4 7 3 2 2 1 134.289 1.068 0.362 1.978 0.000
O2 C5 #9 C6 #10 H6 7 3 1 5 0 161.258 -0.059 0.659 -1.407 0.308
O2 C5 #9 C6 #10 H7 7 3 1 5 0 42.829 -0.021 0.659 -1.407 0.308
O2 C5 #9 C6 #10 H8 7 3 1 5 0 -77.173 -0.877 0.659 -1.407 0.308
N1 C1 #5 C2 #6 N2 10 3 2 40 1 -179.435 0.000 0.000 2.500 0.000
N1 C1 #5 C2 #6 C3 10 3 2 2 1 1.313 0.475 0.095 1.583 0.380
N1 C4 #8 C3 #7 C2 10 2 2 2 1 -0.498 0.000 0.000 1.800 0.000
N1 C4 #8 C3 #7 C5 10 2 2 3 1 178.525 0.001 0.000 1.800 0.000
N1 C4 #8 C7 #11 H4 10 2 2 5 0 -1.093 0.004 0.000 12.000 0.000
N1 C4 #8 C7 #11 H5 10 2 2 5 0 177.884 0.016 0.000 12.000 0.000
N2 C2 #6 C3 #7 C4 40 2 2 2 0 -179.634 0.000 0.000 12.000 0.000
N2 C2 #6 C3 #7 C5 40 2 2 3 0 1.271 0.006 0.000 12.000 0.000
C1 N1 #3 C4 #8 C3 3 10 2 2 2 1.401 0.004 0.000 6.000 0.000
C1 N1 #3 C4 #8 C7 3 10 2 2 0 -176.925 0.017 0.000 6.000 0.000
C1 C2 #6 N2 #4 H2 3 2 40 28 2 -151.480 0.821 0.000 3.600 0.000
C1 C2 #6 N2 #4 H3 3 2 40 28 2 -24.087 0.600 0.000 3.600 0.000
C1 C2 #6 C3 #7 C4 3 2 2 2 0 -0.500 0.001 0.000 12.000 0.000
C1 C2 #6 C3 #7 C5 3 2 2 3 0 -179.595 0.001 0.000 12.000 0.000
C2 C1 #5 N1 #3 C4 2 3 10 2 2 -1.707 0.005 0.000 6.000 0.000
C2 C1 #5 N1 #3 H1 2 3 10 28 2 -178.552 0.005 -0.287 7.142 0.120
C2 C3 #7 C4 #8 C7 2 2 2 2 1 177.649 0.006 0.094 1.621 0.877
C2 C3 #7 C5 #9 C6 2 2 3 1 1 132.205 0.360 -0.325 1.553 -0.487
C3 C2 #6 N2 #4 H2 2 2 40 28 0 27.531 0.503 0.000 3.756 -0.530
C3 C2 #6 N2 #4 H3 2 2 40 28 0 154.925 0.477 0.000 3.756 -0.530
C3 C4 #8 N1 #3 H1 2 2 10 28 2 178.082 0.007 0.000 6.000 0.000
C3 C4 #8 C7 #11 H4 2 2 2 5 0 -178.961 0.004 0.000 12.000 0.000
C3 C4 #8 C7 #11 H5 2 2 2 5 0 0.016 0.000 0.000 12.000 0.000
C3 C5 #9 C6 #10 H6 2 3 1 5 2 -17.709 0.092 0.000 0.000 0.115
C3 C5 #9 C6 #10 H7 2 3 1 5 2 -136.138 0.096 0.000 0.000 0.115
C3 C5 #9 C6 #10 H8 2 3 1 5 2 103.859 0.096 0.000 0.000 0.115
C4 C3 #7 C5 #9 C6 2 2 3 1 1 -46.735 0.493 -0.325 1.553 -0.487
C5 C3 #7 C4 #8 C7 3 2 2 2 1 -3.327 0.006 0.000 1.800 0.000
C7 C4 #8 N1 #3 H1 2 2 10 28 0 -0.244 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 6.5638
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
15.149 5.863 18.871 -13.008 4.258 5.028
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #4 O1 #1 2.958 0.453 1.068 -0.615 42.469 3.717 0.070
N2 #4 O2 #2 3.070 0.225 0.709 -0.484 54.597 3.717 0.070
N2 #4 N1 #3 3.613 -0.051 0.183 -0.234 32.982 3.890 0.072
C1 #5 O2 #2 4.309 -0.043 0.012 -0.055 -26.730 3.776 0.066
C2 #6 O2 #2 2.928 0.989 1.789 -0.800 -5.454 3.916 0.061
C3 #7 O1 #1 3.434 0.023 0.309 -0.286 -0.587 3.916 0.061
C4 #8 O1 #1 3.439 0.020 0.304 -0.284 -4.435 3.916 0.061
C4 #8 O2 #2 3.607 -0.037 0.171 -0.208 -4.232 3.916 0.061
C4 #8 N2 #4 3.663 -0.022 0.242 -0.264 -6.581 4.055 0.068
C5 #9 N1 #3 3.675 -0.052 0.166 -0.219 -17.822 3.938 0.070
C5 #9 N2 #4 3.053 0.685 1.411 -0.726 -35.731 3.938 0.070
C5 #9 C1 #5 3.689 -0.046 0.178 -0.224 20.282 3.984 0.068
C6 #10 N1 #3 4.445 -0.047 0.013 -0.061 -2.429 3.914 0.070
C6 #10 N2 #4 4.313 -0.054 0.020 -0.074 -4.179 3.914 0.070
C6 #10 C2 #6 3.670 -0.018 0.246 -0.263 0.467 4.075 0.067
C6 #10 C4 #8 3.231 0.460 1.060 -0.600 0.505 4.075 0.067
C7 #11 O2 #2 4.247 -0.050 0.021 -0.071 13.216 3.916 0.061
C7 #11 C1 #5 3.532 0.062 0.413 -0.350 -12.840 4.095 0.067
C7 #11 C2 #6 3.604 0.073 0.436 -0.363 -2.339 4.193 0.068
C7 #11 C5 #9 3.220 0.529 1.165 -0.637 -11.301 4.095 0.067
C7 #11 C6 #10 3.363 0.218 0.681 -0.463 -1.780 4.075 0.067
H1 #12 C2 #6 3.277 -0.030 0.051 -0.080 3.169 3.403 0.031
H1 #12 C3 #7 3.220 -0.027 0.063 -0.090 0.406 3.403 0.031
H1 #12 C7 #11 2.707 0.205 0.482 -0.276 -10.027 3.403 0.031
H2 #13 O2 #2 2.423 -0.019 0.021 -0.040 -30.618 2.443 0.019
H2 #13 C1 #5 3.345 -0.032 0.027 -0.060 18.066 3.299 0.033
H2 #13 C3 #7 2.712 0.199 0.471 -0.273 0.519 3.403 0.031
H2 #13 C5 #9 2.790 0.059 0.254 -0.195 23.130 3.299 0.033
H3 #14 C1 #5 2.610 0.234 0.533 -0.299 23.054 3.299 0.033
H3 #14 C3 #7 3.265 -0.029 0.053 -0.082 0.433 3.403 0.031
H4 #15 N1 #3 2.651 0.513 0.915 -0.403 -7.454 3.563 0.030
H4 #15 C3 #7 3.485 -0.014 0.071 -0.085 0.152 3.793 0.025
H4 #15 H1 #12 2.566 -0.012 0.061 -0.073 7.044 2.792 0.021
H5 #16 N1 #3 3.361 -0.025 0.062 -0.087 -5.904 3.563 0.030
H5 #16 C3 #7 2.865 0.348 0.650 -0.302 0.185 3.793 0.025
H5 #16 C5 #9 3.035 0.069 0.245 -0.177 7.986 3.633 0.027
H5 #16 C6 #10 2.849 0.199 0.455 -0.256 1.048 3.599 0.028
H6 #17 O2 #2 3.261 -0.036 0.039 -0.075 0.000 3.280 0.036
H6 #17 C2 #6 3.703 -0.024 0.033 -0.057 0.000 3.793 0.025
H6 #17 C3 #7 2.648 0.896 1.397 -0.501 0.000 3.793 0.025
H6 #17 C4 #8 2.992 0.185 0.414 -0.229 0.000 3.793 0.025
H6 #17 C7 #11 3.067 0.121 0.316 -0.195 0.000 3.793 0.025
H6 #17 H5 #16 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022
H7 #18 O2 #2 2.611 0.234 0.552 -0.318 0.000 3.280 0.036
H7 #18 C3 #7 3.359 0.003 0.111 -0.109 0.000 3.793 0.025
H8 #19 O2 #2 2.825 0.036 0.227 -0.191 0.000 3.280 0.036
H8 #19 C3 #7 3.167 0.062 0.221 -0.159 0.000 3.793 0.025
H8 #19 C4 #8 3.548 -0.019 0.057 -0.076 0.000 3.793 0.025
H8 #19 C7 #11 3.306 0.014 0.134 -0.120 0.000 3.793 0.025
H8 #19 H5 #16 2.492 0.048 0.183 -0.135 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-ACETYL-3-AMINO-2-IMINO-5-METHYLENE-2,5-DIHYDROFURAN 981051409
New Structure Name/Conformational Index: DADLEZ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C C1 #2 C=N C2 #3 C=C C3 #4 C=C
C4 #5 C=C N1 #6 N=C N2 #7 NC=C C5 #8 C=OR
O2 #9 O=CR C6 #10 C=C C7 #11 CR H1 #12 HC
H2 #13 HC H3 #14 HC H4 #15 HNCC H5 #16 HNCC
H6 #17 HC H7 #18 HC H8 #19 HN=C
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C1 #2 3 C2 #3 2 C3 #4 2
C4 #5 2 N1 #6 9 N2 #7 40 C5 #8 3
O2 #9 7 C6 #10 2 C7 #11 1 H1 #12 5
H2 #13 5 H3 #14 5 H4 #15 28 H5 #16 28
H6 #17 5 H7 #18 5 H8 #19 27
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 N1 #6 0.000 N2 #7 0.000 C5 #8 0.000
O2 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.227 C1 #2 0.586 C2 #3 0.114 C3 #4 0.014
C4 #5 0.077 N1 #6 -0.850 N2 #7 -0.900 C5 #8 0.495
O2 #9 -0.570 C6 #10 -0.300 C7 #11 0.061 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.400 H5 #16 0.400
H6 #17 0.150 H7 #18 0.150 H8 #19 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.20452
Bond Stretching 0.41758
Angle Bending 11.49934
Out-of-Plane Bending -1.03164
Stretch-Bend 0.05528
Bond Torsion
Rotatable Bonds 5.24732
Ring Bonds -0.04454
Total Torsion 5.20278
Nonbonded
vdW Repulsion 18.78866
vdW Attraction -12.89194
Net vdW 5.89672
Electrostatic 17.16446
RMS gradient = 3.70E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 6 3 0 1.364 1.355 0.009 0.030 5.801
O1 #1 C4 #5 6 2 0 1.392 1.373 0.019 0.141 5.520
C1 #2 C2 #3 3 2 1 1.478 1.468 0.010 0.031 4.565
C1 #2 N1 #6 3 9 0 1.286 1.290 -0.004 0.009 10.077
C2 #3 C3 #4 2 2 0 1.329 1.333 -0.004 0.014 9.505
C2 #3 N2 #7 2 40 0 1.373 1.370 0.003 0.003 6.110
C3 #4 C4 #5 2 2 1 1.427 1.430 -0.003 0.004 5.310
C3 #4 C5 #8 2 3 1 1.476 1.468 0.008 0.021 4.565
C4 #5 C6 #10 2 2 0 1.336 1.333 0.003 0.006 9.505
N1 #6 H8 #19 9 27 0 1.026 1.026 0.000 0.000 6.230
N2 #7 H4 #15 40 28 0 1.021 1.018 0.003 0.005 6.576
N2 #7 H5 #16 40 28 0 1.022 1.018 0.004 0.007 6.576
C5 #8 O2 #9 3 7 0 1.232 1.222 0.010 0.089 12.950
C5 #8 C7 #11 3 1 0 1.506 1.492 0.014 0.054 4.190
C6 #10 H6 #17 2 5 0 1.084 1.083 0.001 0.000 5.170
C6 #10 H7 #18 2 5 0 1.086 1.083 0.003 0.004 5.170
C7 #11 H1 #12 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #11 H2 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #11 H3 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.4176
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 2 0 104.013 98.438 5.575 0.439 0.671
O1 C1 #2 C2 6 3 2 1 112.211 106.510 5.701 0.638 0.932
O1 C1 #2 N1 6 3 9 0 121.133 119.478 1.655 0.076 1.275
C2 C1 #2 N1 2 3 9 1 126.652 122.253 4.399 0.342 0.831
C1 C2 #3 C3 3 2 2 1 103.641 111.297 -7.656 0.738 0.545
C1 C2 #3 N2 3 2 40 1 122.304 116.408 5.896 0.748 1.024
C3 C2 #3 N2 2 2 40 0 134.047 126.830 7.217 0.838 0.773
C2 C3 #4 C4 2 2 2 1 110.191 121.550 -11.359 2.280 0.747
C2 C3 #4 C5 2 2 3 1 121.507 111.297 10.210 1.157 0.545
C4 C3 #4 C5 2 2 3 2 128.294 118.456 9.838 1.765 0.893
O1 C4 #5 C3 6 2 2 1 109.863 114.538 -4.675 0.596 1.204
O1 C4 #5 C6 6 2 2 0 120.812 121.267 -0.455 0.005 1.117
C3 C4 #5 C6 2 2 2 1 129.285 121.550 7.735 0.927 0.747
C1 N1 #6 H8 3 9 27 0 107.128 108.779 -1.651 0.049 0.818
C2 N2 #7 H4 2 40 28 0 112.212 111.053 1.159 0.022 0.767
C2 N2 #7 H5 2 40 28 0 110.976 111.053 -0.077 0.000 0.767
H4 N2 #7 H5 28 40 28 0 113.030 109.160 3.870 0.179 0.560
C3 C5 #8 O2 2 3 7 1 120.283 122.623 -2.340 0.114 0.936
C3 C5 #8 C7 2 3 1 1 118.544 116.853 1.691 0.069 1.106
O2 C5 #8 C7 7 3 1 0 121.165 124.410 -3.245 0.221 0.938
C4 C6 #10 H6 2 2 5 0 123.075 121.004 2.071 0.050 0.535
C4 C6 #10 H7 2 2 5 0 120.127 121.004 -0.877 0.009 0.535
H6 C6 #10 H7 5 2 5 0 116.790 119.523 -2.733 0.061 0.365
C5 C7 #11 H1 3 1 5 0 111.304 108.385 2.919 0.119 0.650
C5 C7 #11 H2 3 1 5 0 108.938 108.385 0.553 0.004 0.650
C5 C7 #11 H3 3 1 5 0 109.555 108.385 1.170 0.019 0.650
H1 C7 #11 H2 5 1 5 0 107.602 108.836 -1.234 0.017 0.516
H1 C7 #11 H3 5 1 5 0 109.673 108.836 0.837 0.008 0.516
H2 C7 #11 H3 5 1 5 0 109.735 108.836 0.899 0.009 0.516
TOTAL ANGLE STRAIN ENERGY = 11.4993
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 2 0 104.013 5.575 0.009 0.006 0.052
C4 O1 #1 C1 2 6 3 0 104.013 5.575 0.019 -0.061 -0.228
O1 C1 #2 C2 6 3 2 1 112.211 5.701 0.009 0.058 0.473
C2 C1 #2 O1 2 3 6 1 112.211 5.701 0.010 0.060 0.429
O1 C1 #2 N1 6 3 9 0 121.133 1.655 0.009 0.011 0.300
N1 C1 #2 O1 9 3 6 0 121.133 1.655 -0.004 -0.004 0.300
C2 C1 #2 N1 2 3 9 1 126.652 4.399 0.010 0.025 0.227
N1 C1 #2 C2 9 3 2 1 126.652 4.399 -0.004 -0.024 0.610
C1 C2 #3 C3 3 2 2 2 103.641 -7.656 0.010 -0.021 0.112
C3 C2 #3 C1 2 2 3 2 103.641 -7.656 -0.004 0.013 0.155
C1 C2 #3 N2 3 2 40 1 122.304 5.896 0.010 0.043 0.300
N2 C2 #3 C1 40 2 3 1 122.304 5.896 0.003 0.011 0.300
C3 C2 #3 N2 2 2 40 0 134.047 7.217 -0.004 -0.023 0.289
N2 C2 #3 C3 40 2 2 0 134.047 7.217 0.003 0.018 0.390
C2 C3 #4 C4 2 2 2 1 110.191 -11.359 -0.004 0.028 0.219
C4 C3 #4 C2 2 2 2 1 110.191 -11.359 -0.003 0.023 0.250
C2 C3 #4 C5 2 2 3 2 121.507 10.210 -0.004 -0.018 0.155
C5 C3 #4 C2 3 2 2 2 121.507 10.210 0.008 0.023 0.112
C4 C3 #4 C5 2 2 3 3 128.294 9.838 -0.003 -0.024 0.300
C5 C3 #4 C4 3 2 2 3 128.294 9.838 0.008 0.059 0.300
O1 C4 #5 C3 6 2 2 1 109.863 -4.675 0.019 -0.068 0.300
C3 C4 #5 O1 2 2 6 1 109.863 -4.675 -0.003 0.011 0.300
O1 C4 #5 C6 6 2 2 0 120.812 -0.455 0.019 -0.013 0.576
C6 C4 #5 O1 2 2 6 0 120.812 -0.455 0.003 0.000 0.118
C3 C4 #5 C6 2 2 2 1 129.285 7.735 -0.003 -0.015 0.250
C6 C4 #5 C3 2 2 2 1 129.285 7.735 0.003 0.012 0.219
C1 N1 #6 H8 3 9 27 0 107.128 -1.651 -0.004 0.007 0.464
H8 N1 #6 C1 27 9 3 0 107.128 -1.651 0.000 0.000 0.222
C2 N2 #7 H4 2 40 28 0 112.212 1.159 0.003 0.002 0.342
H4 N2 #7 C2 28 40 2 0 112.212 1.159 0.003 0.001 0.156
C2 N2 #7 H5 2 40 28 0 110.976 -0.077 0.003 0.000 0.342
H5 N2 #7 C2 28 40 2 0 110.976 -0.077 0.004 0.000 0.156
H4 N2 #7 H5 28 40 28 0 113.030 3.870 0.003 0.003 0.094
H5 N2 #7 H4 28 40 28 0 113.030 3.870 0.004 0.004 0.094
C3 C5 #8 O2 2 3 7 1 120.283 -2.340 0.008 -0.010 0.214
O2 C5 #8 C3 7 3 2 1 120.283 -2.340 0.010 -0.046 0.794
C3 C5 #8 C7 2 3 1 2 118.544 1.691 0.008 0.014 0.409
C7 C5 #8 C3 1 3 2 2 118.544 1.691 0.014 0.014 0.246
O2 C5 #8 C7 7 3 1 0 121.165 -3.245 0.010 -0.069 0.856
C7 C5 #8 O2 1 3 7 0 121.165 -3.245 0.014 -0.017 0.154
C4 C6 #10 H6 2 2 5 0 123.075 2.071 0.003 0.003 0.207
H6 C6 #10 C4 5 2 2 0 123.075 2.071 0.001 0.000 0.157
C4 C6 #10 H7 2 2 5 0 120.127 -0.877 0.003 -0.001 0.207
H7 C6 #10 C4 5 2 2 0 120.127 -0.877 0.003 -0.001 0.157
H6 C6 #10 H7 5 2 5 0 116.790 -2.733 0.001 -0.001 0.140
H7 C6 #10 H6 5 2 5 0 116.790 -2.733 0.003 -0.003 0.140
C5 C7 #11 H1 3 1 5 0 111.304 2.919 0.014 0.016 0.157
H1 C7 #11 C5 5 1 3 0 111.304 2.919 0.000 0.000 0.115
C5 C7 #11 H2 3 1 5 0 108.938 0.553 0.014 0.003 0.157
H2 C7 #11 C5 5 1 3 0 108.938 0.553 0.001 0.000 0.115
C5 C7 #11 H3 3 1 5 0 109.555 1.170 0.014 0.006 0.157
H3 C7 #11 C5 5 1 3 0 109.555 1.170 0.000 0.000 0.115
H1 C7 #11 H2 5 1 5 0 107.602 -1.234 0.000 0.000 0.115
H2 C7 #11 H1 5 1 5 0 107.602 -1.234 0.001 0.000 0.115
H1 C7 #11 H3 5 1 5 0 109.673 0.837 0.000 0.000 0.115
H3 C7 #11 H1 5 1 5 0 109.673 0.837 0.000 0.000 0.115
H2 C7 #11 H3 5 1 5 0 109.735 0.899 0.001 0.000 0.115
H3 C7 #11 H2 5 1 5 0 109.735 0.899 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0553
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 N1 #6 6 3 2 9 0.524 0.001 0.130
O1 C1 N1 C2 #3 6 3 9 2 -0.566 0.001 0.130
C2 C1 N1 O1 #1 2 3 9 6 0.604 0.001 0.130
C1 C2 C3 N2 #7 3 2 2 40 0.765 0.000 0.020
C1 C2 N2 C3 #4 3 2 40 2 -0.880 0.000 0.020
C3 C2 N2 C1 #2 2 2 40 3 1.034 0.000 0.020
C2 C3 C4 C5 #8 2 2 2 3 -0.817 0.000 0.020
C2 C3 C5 C4 #5 2 2 3 2 0.900 0.000 0.020
C4 C3 C5 C2 #3 2 2 3 2 -0.977 0.000 0.020
O1 C4 C3 C6 #10 6 2 2 2 -1.798 0.001 0.020
O1 C4 C6 C3 #4 6 2 2 2 1.969 0.002 0.020
C3 C4 C6 O1 #1 2 2 2 6 -2.185 0.002 0.020
C2 N2 H4 H5 #16 2 40 28 28 47.777 -0.350 -0.007
C2 N2 H5 H4 #15 2 40 28 28 -47.243 -0.342 -0.007
H4 N2 H5 C2 #3 28 40 28 2 48.155 -0.356 -0.007
C3 C5 O2 C7 #11 2 3 7 1 0.852 0.002 0.138
C3 C5 C7 O2 #9 2 3 1 7 -0.838 0.002 0.138
O2 C5 C7 C3 #4 7 3 1 2 0.860 0.002 0.138
C4 C6 H6 H7 #18 2 2 5 5 -0.966 0.000 0.006
C4 C6 H7 H6 #17 2 2 5 5 0.935 0.000 0.006
H6 C6 H7 C4 #5 5 2 5 2 -0.906 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0316
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 C2 #3 C3 6 3 2 2 1 -2.393 -0.140 -0.143 1.466 0.000
O1 C1 #2 C2 #3 N2 6 3 2 40 1 178.512 0.002 0.000 2.500 0.000
O1 C1 #2 N1 #6 H8 6 3 9 27 0 -0.622 0.002 0.000 16.000 0.000
O1 C4 #5 C3 #4 C2 6 2 2 2 1 0.971 0.001 0.000 1.800 0.000
O1 C4 #5 C3 #4 C5 6 2 2 3 1 -177.988 0.002 0.000 1.800 0.000
O1 C4 #5 C6 #10 H6 6 2 2 5 0 -177.632 0.020 0.000 12.000 0.000
O1 C4 #5 C6 #10 H7 6 2 2 5 0 1.251 0.006 0.000 12.000 0.000
C1 O1 #1 C4 #5 C3 3 6 2 2 2 -2.369 0.006 0.000 3.600 0.000
C1 O1 #1 C4 #5 C6 3 6 2 2 0 175.538 0.009 -1.712 2.596 -0.330
C1 C2 #3 C3 #4 C4 3 2 2 2 0 0.783 0.002 0.000 12.000 0.000
C1 C2 #3 C3 #4 C5 3 2 2 3 0 179.824 0.000 0.000 12.000 0.000
C1 C2 #3 N2 #7 H4 3 2 40 28 2 149.465 0.929 0.000 3.600 0.000
C1 C2 #3 N2 #7 H5 3 2 40 28 2 21.940 0.503 0.000 3.600 0.000
C2 C1 #2 O1 #1 C4 2 3 6 2 2 2.920 0.014 0.000 5.500 0.000
C2 C1 #2 N1 #6 H8 2 3 9 27 0 -179.916 0.000 0.000 16.000 0.000
C2 C3 #4 C4 #5 C6 2 2 2 2 1 -176.706 0.012 0.094 1.621 0.877
C2 C3 #4 C5 #8 O2 2 2 3 7 1 48.116 1.398 0.362 1.978 0.000
C2 C3 #4 C5 #8 C7 2 2 3 1 1 -130.913 0.383 -0.325 1.553 -0.487
C3 C2 #3 C1 #2 N1 2 2 3 9 1 176.954 0.008 0.296 1.514 0.481
C3 C2 #3 N2 #7 H4 2 2 40 28 0 -29.311 0.626 0.000 3.756 -0.530
C3 C2 #3 N2 #7 H5 2 2 40 28 0 -156.836 0.409 0.000 3.756 -0.530
C3 C4 #5 C6 #10 H6 2 2 2 5 0 -0.176 0.000 0.000 12.000 0.000
C3 C4 #5 C6 #10 H7 2 2 2 5 0 178.708 0.006 0.000 12.000 0.000
C3 C5 #8 C7 #11 H1 2 3 1 5 2 16.620 0.095 0.000 0.000 0.115
C3 C5 #8 C7 #11 H2 2 3 1 5 2 135.108 0.098 0.000 0.000 0.115
C3 C5 #8 C7 #11 H3 2 3 1 5 2 -104.845 0.098 0.000 0.000 0.115
C4 O1 #1 C1 #2 N1 2 6 3 9 0 -176.469 0.021 0.000 5.500 0.000
C4 C3 #4 C2 #3 N2 2 2 2 40 0 179.718 0.000 0.000 12.000 0.000
C4 C3 #4 C5 #8 O2 2 2 3 7 1 -133.030 1.114 0.362 1.978 0.000
C4 C3 #4 C5 #8 C7 2 2 3 1 1 47.941 0.538 -0.325 1.553 -0.487
N1 C1 #2 C2 #3 N2 9 3 2 40 1 -2.140 0.003 0.000 2.500 0.000
N2 C2 #3 C3 #4 C5 40 2 2 3 0 -1.240 0.006 0.000 12.000 0.000
C5 C3 #4 C4 #5 C6 3 2 2 2 1 4.335 0.010 0.000 1.800 0.000
O2 C5 #8 C7 #11 H1 7 3 1 5 0 -162.400 -0.052 0.659 -1.407 0.308
O2 C5 #8 C7 #11 H2 7 3 1 5 0 -43.913 -0.058 0.659 -1.407 0.308
O2 C5 #8 C7 #11 H3 7 3 1 5 0 76.135 -0.866 0.659 -1.407 0.308
TOTAL TORSION STRAIN ENERGY = 5.2028
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
28.309 5.897 18.789 -12.892 17.164 5.247
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #6 C3 #4 3.456 0.068 0.420 -0.352 -0.870 4.015 0.066
N1 #6 C4 #5 3.406 0.110 0.496 -0.387 -4.698 4.015 0.066
N2 #7 O1 #1 3.647 -0.070 0.099 -0.168 13.744 3.742 0.071
N2 #7 C4 #5 3.621 -0.006 0.278 -0.284 -4.683 4.055 0.068
N2 #7 N1 #6 2.982 0.690 1.432 -0.742 62.833 3.841 0.072
C5 #8 O1 #1 3.743 -0.067 0.081 -0.148 -7.362 3.799 0.067
C5 #8 C1 #2 3.641 -0.035 0.209 -0.244 19.545 3.984 0.068
C5 #8 N2 #7 3.066 0.641 1.347 -0.706 -35.575 3.938 0.070
O2 #9 C1 #2 4.273 -0.045 0.013 -0.058 -25.640 3.776 0.066
O2 #9 C2 #3 2.932 0.968 1.760 -0.792 -5.446 3.916 0.061
O2 #9 C4 #5 3.592 -0.034 0.180 -0.214 -2.990 3.916 0.061
O2 #9 N2 #7 3.108 0.170 0.617 -0.447 53.940 3.717 0.070
C6 #10 C1 #2 3.447 0.137 0.547 -0.410 -12.510 4.095 0.067
C6 #10 C2 #3 3.558 0.112 0.506 -0.395 -2.369 4.193 0.068
C6 #10 N1 #6 4.616 -0.042 0.011 -0.053 18.148 4.015 0.066
C6 #10 C5 #8 3.191 0.609 1.283 -0.675 -11.403 4.095 0.067
C6 #10 O2 #9 4.204 -0.052 0.024 -0.076 13.349 3.916 0.061
C7 #11 C2 #3 3.653 -0.012 0.259 -0.271 0.469 4.075 0.067
C7 #11 C4 #5 3.241 0.437 1.025 -0.588 0.354 4.075 0.067
C7 #11 N2 #7 4.314 -0.054 0.020 -0.074 -4.178 3.914 0.070
C7 #11 C6 #10 3.361 0.221 0.687 -0.465 -1.782 4.075 0.067
H1 #12 C2 #3 3.681 -0.024 0.036 -0.060 0.000 3.793 0.025
H1 #12 C3 #4 2.644 0.910 1.415 -0.505 0.000 3.793 0.025
H1 #12 C4 #5 3.001 0.176 0.401 -0.225 0.000 3.793 0.025
H1 #12 O2 #9 3.263 -0.036 0.039 -0.075 0.000 3.280 0.036
H1 #12 C6 #10 3.073 0.117 0.309 -0.193 0.000 3.793 0.025
H2 #13 C3 #4 3.352 0.004 0.114 -0.110 0.000 3.793 0.025
H2 #13 O2 #9 2.617 0.225 0.537 -0.313 0.000 3.280 0.036
H3 #14 C3 #4 3.172 0.059 0.216 -0.157 0.000 3.793 0.025
H3 #14 C4 #5 3.573 -0.020 0.052 -0.073 0.000 3.793 0.025
H3 #14 O2 #9 2.819 0.039 0.233 -0.194 0.000 3.280 0.036
H3 #14 C6 #10 3.314 0.012 0.130 -0.118 0.000 3.793 0.025
H4 #15 C1 #2 3.314 -0.033 0.031 -0.064 17.343 3.299 0.033
H4 #15 C3 #4 2.725 0.183 0.448 -0.265 0.517 3.403 0.031
H4 #15 C5 #8 2.833 0.036 0.212 -0.176 22.784 3.299 0.033
H4 #15 O2 #9 2.489 -0.019 0.015 -0.034 -29.825 2.443 0.019
H5 #16 C1 #2 2.579 0.283 0.607 -0.323 22.191 3.299 0.033
H5 #16 C3 #4 3.253 -0.029 0.055 -0.084 0.434 3.403 0.031
H5 #16 N1 #6 2.611 -0.017 0.014 -0.031 -42.423 2.561 0.018
H6 #17 O1 #1 3.376 -0.035 0.029 -0.064 -2.472 3.325 0.035
H6 #17 C3 #4 2.837 0.396 0.718 -0.322 0.186 3.793 0.025
H6 #17 C5 #8 3.002 0.088 0.277 -0.190 8.072 3.633 0.027
H6 #17 C7 #11 2.854 0.194 0.447 -0.253 1.046 3.599 0.028
H6 #17 H1 #12 2.741 -0.014 0.059 -0.073 0.000 2.970 0.022
H6 #17 H3 #14 2.503 0.043 0.174 -0.131 0.000 2.970 0.022
H7 #18 O1 #1 2.607 0.291 0.633 -0.342 -3.187 3.325 0.035
H7 #18 C1 #2 3.901 -0.024 0.011 -0.034 7.384 3.633 0.027
H7 #18 C3 #4 3.454 -0.011 0.079 -0.090 0.154 3.793 0.025
H8 #19 O1 #1 2.301 -0.014 0.046 -0.060 -9.605 2.469 0.019
H8 #19 C2 #3 3.286 -0.030 0.049 -0.079 3.417 3.403 0.031
H8 #19 C4 #5 3.630 -0.027 0.014 -0.041 2.769 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-METHYL-1-P-TOLYL-TRIAZENE 981051409
New Structure Name/Conformational Index: DAFKIE
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CR C8 #8 CR
N1 #9 N=N N2 #10 N=N N3 #11 NN=N H2 #12 HC
H3 #13 HC H5 #14 HC H6 #15 HC H71 #16 HC
H72 #17 HC H73 #18 HC H81 #19 HC H82 #20 HC
H83 #21 HC H31 #22 HNNN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 1 C8 #8 1
N1 #9 9 N2 #10 9 N3 #11 10 H2 #12 5
H3 #13 5 H5 #14 5 H6 #15 5 H71 #16 5
H72 #17 5 H73 #18 5 H81 #19 5 H82 #20 5
H83 #21 5 H31 #22 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 H2 #12 0.000
H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H71 #16 0.000
H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H31 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.179 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.143
C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.143 C8 #8 0.300
N1 #9 -0.179 N2 #10 -0.062 N3 #11 -0.608 H2 #12 0.150
H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H71 #16 0.000
H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H31 #22 0.370
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 18.68793
Bond Stretching 1.69323
Angle Bending 1.92360
Out-of-Plane Bending -1.45019
Stretch-Bend 0.03463
Bond Torsion
Rotatable Bonds 4.01627
Ring Bonds 0.06438
Total Torsion 4.08064
Nonbonded
vdW Repulsion 37.78563
vdW Attraction -17.74846
Net vdW 20.03717
Electrostatic -7.63116
RMS gradient = 2.49E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.218 5.573
C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.244 5.573
C1 #1 N1 #9 37 9 1 1.405 1.393 0.012 0.057 5.529
C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.217 5.573
C2 #2 H2 #12 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #3 C4 #4 37 37 0 1.400 1.374 0.026 0.259 5.573
C3 #3 H3 #13 37 5 0 1.088 1.084 0.004 0.005 5.306
C4 #4 C5 #5 37 37 0 1.400 1.374 0.026 0.255 5.573
C4 #4 C7 #7 37 1 0 1.500 1.486 0.014 0.069 4.957
C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.213 5.573
C5 #5 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #6 H6 #15 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #7 H71 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #7 H72 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #7 H73 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #8 N3 #11 1 10 0 1.446 1.436 0.010 0.034 4.664
C8 #8 H81 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #8 H82 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #8 H83 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
N1 #9 N2 #10 9 9 0 1.247 1.243 0.004 0.008 7.256
N2 #10 N3 #11 9 10 0 1.365 1.347 0.018 0.100 4.480
N3 #11 H31 #22 10 28 0 1.015 1.015 0.000 0.000 6.663
TOTAL BOND STRAIN ENERGY = 1.6932
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.933 119.977 -1.044 0.016 0.669
C2 C1 #1 N1 37 37 9 1 119.959 121.003 -1.044 0.023 0.974
C6 C1 #1 N1 37 37 9 1 121.070 121.003 0.067 0.000 0.974
C1 C2 #2 C3 37 37 37 0 120.620 119.977 0.643 0.006 0.669
C1 C2 #2 H2 37 37 5 0 119.501 120.571 -1.070 0.014 0.563
C3 C2 #2 H2 37 37 5 0 119.877 120.571 -0.694 0.006 0.563
C2 C3 #3 C4 37 37 37 0 120.365 119.977 0.388 0.002 0.669
C2 C3 #3 H3 37 37 5 0 119.222 120.571 -1.349 0.023 0.563
C4 C3 #3 H3 37 37 5 0 120.414 120.571 -0.157 0.000 0.563
C3 C4 #4 C5 37 37 37 0 119.103 119.977 -0.874 0.011 0.669
C3 C4 #4 C7 37 37 1 0 120.428 120.419 0.009 0.000 0.803
C5 C4 #4 C7 37 37 1 0 120.419 120.419 0.000 0.000 0.803
C4 C5 #5 C6 37 37 37 0 120.340 119.977 0.363 0.002 0.669
C4 C5 #5 H5 37 37 5 0 120.454 120.571 -0.117 0.000 0.563
C6 C5 #5 H5 37 37 5 0 119.206 120.571 -1.365 0.023 0.563
C1 C6 #6 C5 37 37 37 0 120.626 119.977 0.649 0.006 0.669
C1 C6 #6 H6 37 37 5 0 119.443 120.571 -1.128 0.016 0.563
C5 C6 #6 H6 37 37 5 0 119.930 120.571 -0.641 0.005 0.563
C4 C7 #7 H71 37 1 5 0 110.894 109.491 1.403 0.027 0.627
C4 C7 #7 H72 37 1 5 0 109.987 109.491 0.496 0.003 0.627
C4 C7 #7 H73 37 1 5 0 110.897 109.491 1.406 0.027 0.627
H71 C7 #7 H72 5 1 5 0 108.880 108.836 0.044 0.000 0.516
H71 C7 #7 H73 5 1 5 0 107.228 108.836 -1.608 0.030 0.516
H72 C7 #7 H73 5 1 5 0 108.877 108.836 0.041 0.000 0.516
N3 C8 #8 H81 10 1 5 0 107.914 107.646 0.268 0.001 0.740
N3 C8 #8 H82 10 1 5 0 109.372 107.646 1.726 0.048 0.740
N3 C8 #8 H83 10 1 5 0 110.241 107.646 2.595 0.107 0.740
H81 C8 #8 H82 5 1 5 0 109.276 108.836 0.440 0.002 0.516
H81 C8 #8 H83 5 1 5 0 108.935 108.836 0.099 0.000 0.516
H82 C8 #8 H83 5 1 5 0 111.039 108.836 2.203 0.054 0.516
C1 N1 #9 N2 37 9 9 1 110.040 108.014 2.026 0.124 1.397
N1 N2 #10 N3 9 9 10 0 112.897 109.154 3.743 0.454 1.518
C8 N3 #11 N2 1 10 9 0 121.439 117.005 4.434 0.473 1.132
C8 N3 #11 H31 1 10 28 0 116.454 120.066 -3.612 0.162 0.552
N2 N3 #11 H31 9 10 28 0 110.603 114.501 -3.898 0.257 0.751
TOTAL ANGLE STRAIN ENERGY = 1.9236
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.933 -1.044 0.024 0.026 -0.411
C6 C1 #1 C2 37 37 37 0 118.933 -1.044 0.025 0.027 -0.411
C2 C1 #1 N1 37 37 9 1 119.959 -1.044 0.024 -0.019 0.300
N1 C1 #1 C2 9 37 37 1 119.959 -1.044 0.012 -0.010 0.300
C6 C1 #1 N1 37 37 9 1 121.070 0.067 0.025 0.001 0.300
N1 C1 #1 C6 9 37 37 1 121.070 0.067 0.012 0.001 0.300
C1 C2 #2 C3 37 37 37 0 120.620 0.643 0.024 -0.016 -0.411
C3 C2 #2 C1 37 37 37 0 120.620 0.643 0.024 -0.016 -0.411
C1 C2 #2 H2 37 37 5 0 119.501 -1.070 0.024 -0.016 0.250
H2 C2 #2 C1 5 37 37 0 119.501 -1.070 0.003 -0.002 0.279
C3 C2 #2 H2 37 37 5 0 119.877 -0.694 0.024 -0.010 0.250
H2 C2 #2 C3 5 37 37 0 119.877 -0.694 0.003 -0.001 0.279
C2 C3 #3 C4 37 37 37 0 120.365 0.388 0.024 -0.010 -0.411
C4 C3 #3 C2 37 37 37 0 120.365 0.388 0.026 -0.010 -0.411
C2 C3 #3 H3 37 37 5 0 119.222 -1.349 0.024 -0.020 0.250
H3 C3 #3 C2 5 37 37 0 119.222 -1.349 0.004 -0.003 0.279
C4 C3 #3 H3 37 37 5 0 120.414 -0.157 0.026 -0.003 0.250
H3 C3 #3 C4 5 37 37 0 120.414 -0.157 0.004 0.000 0.279
C3 C4 #4 C5 37 37 37 0 119.103 -0.874 0.026 0.024 -0.411
C5 C4 #4 C3 37 37 37 0 119.103 -0.874 0.026 0.023 -0.411
C3 C4 #4 C7 37 37 1 0 120.428 0.009 0.026 0.000 0.311
C7 C4 #4 C3 1 37 37 0 120.428 0.009 0.014 0.000 0.485
C5 C4 #4 C7 37 37 1 0 120.419 0.000 0.026 0.000 0.311
C7 C4 #4 C5 1 37 37 0 120.419 0.000 0.014 0.000 0.485
C4 C5 #5 C6 37 37 37 0 120.340 0.363 0.026 -0.010 -0.411
C6 C5 #5 C4 37 37 37 0 120.340 0.363 0.024 -0.009 -0.411
C4 C5 #5 H5 37 37 5 0 120.454 -0.117 0.026 -0.002 0.250
H5 C5 #5 C4 5 37 37 0 120.454 -0.117 0.004 0.000 0.279
C6 C5 #5 H5 37 37 5 0 119.206 -1.365 0.024 -0.020 0.250
H5 C5 #5 C6 5 37 37 0 119.206 -1.365 0.004 -0.003 0.279
C1 C6 #6 C5 37 37 37 0 120.626 0.649 0.025 -0.017 -0.411
C5 C6 #6 C1 37 37 37 0 120.626 0.649 0.024 -0.016 -0.411
C1 C6 #6 H6 37 37 5 0 119.443 -1.128 0.025 -0.018 0.250
H6 C6 #6 C1 5 37 37 0 119.443 -1.128 0.003 -0.002 0.279
C5 C6 #6 H6 37 37 5 0 119.930 -0.641 0.024 -0.009 0.250
H6 C6 #6 C5 5 37 37 0 119.930 -0.641 0.003 -0.001 0.279
C4 C7 #7 H71 37 1 5 0 110.894 1.403 0.014 0.014 0.287
H71 C7 #7 C4 5 1 37 0 110.894 1.403 0.002 0.001 0.074
C4 C7 #7 H72 37 1 5 0 109.987 0.496 0.014 0.005 0.287
H72 C7 #7 C4 5 1 37 0 109.987 0.496 0.001 0.000 0.074
C4 C7 #7 H73 37 1 5 0 110.897 1.406 0.014 0.014 0.287
H73 C7 #7 C4 5 1 37 0 110.897 1.406 0.002 0.001 0.074
H71 C7 #7 H72 5 1 5 0 108.880 0.044 0.002 0.000 0.115
H72 C7 #7 H71 5 1 5 0 108.880 0.044 0.001 0.000 0.115
H71 C7 #7 H73 5 1 5 0 107.228 -1.608 0.002 -0.001 0.115
H73 C7 #7 H71 5 1 5 0 107.228 -1.608 0.002 -0.001 0.115
H72 C7 #7 H73 5 1 5 0 108.877 0.041 0.001 0.000 0.115
H73 C7 #7 H72 5 1 5 0 108.877 0.041 0.002 0.000 0.115
N3 C8 #8 H81 10 1 5 0 107.914 0.268 0.010 0.002 0.261
H81 C8 #8 N3 5 1 10 0 107.914 0.268 0.000 0.000 0.043
N3 C8 #8 H82 10 1 5 0 109.372 1.726 0.010 0.012 0.261
H82 C8 #8 N3 5 1 10 0 109.372 1.726 0.000 0.000 0.043
N3 C8 #8 H83 10 1 5 0 110.241 2.595 0.010 0.017 0.261
H83 C8 #8 N3 5 1 10 0 110.241 2.595 0.000 0.000 0.043
H81 C8 #8 H82 5 1 5 0 109.276 0.440 0.000 0.000 0.115
H82 C8 #8 H81 5 1 5 0 109.276 0.440 0.000 0.000 0.115
H81 C8 #8 H83 5 1 5 0 108.935 0.099 0.000 0.000 0.115
H83 C8 #8 H81 5 1 5 0 108.935 0.099 0.000 0.000 0.115
H82 C8 #8 H83 5 1 5 0 111.039 2.203 0.000 0.000 0.115
H83 C8 #8 H82 5 1 5 0 111.039 2.203 0.000 0.000 0.115
C1 N1 #9 N2 37 9 9 2 110.040 2.026 0.012 0.019 0.300
N2 N1 #9 C1 9 9 37 2 110.040 2.026 0.004 0.006 0.300
N1 N2 #10 N3 9 9 10 0 112.897 3.743 0.004 0.011 0.300
N3 N2 #10 N1 10 9 9 0 112.897 3.743 0.018 0.050 0.300
C8 N3 #11 N2 1 10 9 0 121.439 4.434 0.010 0.034 0.300
N2 N3 #11 C8 9 10 1 0 121.439 4.434 0.018 0.060 0.300
C8 N3 #11 H31 1 10 28 0 116.454 -3.612 0.010 -0.014 0.155
H31 N3 #11 C8 28 10 1 0 116.454 -3.612 0.000 0.000 -0.051
N2 N3 #11 H31 9 10 28 0 110.603 -3.898 0.018 -0.053 0.300
H31 N3 #11 N2 28 10 9 0 110.603 -3.898 0.000 0.000 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0346
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N1 #9 37 37 37 9 1.911 0.003 0.035
C2 C1 N1 C6 #6 37 37 9 37 -1.931 0.003 0.035
C6 C1 N1 C2 #2 37 37 9 37 1.953 0.003 0.035
C1 C2 C3 H2 #12 37 37 37 5 0.340 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 -0.336 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 0.338 0.000 0.015
C2 C3 C4 H3 #13 37 37 37 5 -0.122 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.121 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 -0.122 0.000 0.015
C3 C4 C5 C7 #7 37 37 37 1 2.223 0.004 0.040
C3 C4 C7 C5 #5 37 37 1 37 -2.252 0.004 0.040
C5 C4 C7 C3 #3 37 37 1 37 2.252 0.004 0.040
C4 C5 C6 H5 #14 37 37 37 5 -0.130 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.130 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 -0.128 0.000 0.015
C1 C6 C5 H6 #15 37 37 37 5 -0.265 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 0.262 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 -0.263 0.000 0.015
C8 N3 N2 H31 #22 1 10 9 28 -35.221 -0.544 -0.020
C8 N3 H31 N2 #10 1 10 28 9 33.340 -0.487 -0.020
N2 N3 H31 C8 #8 9 10 28 1 -31.714 -0.441 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.4502
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.938 0.002 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.202 0.001 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.932 0.002 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.216 0.001 0.000 7.000 0.000
C1 N1 #9 N2 #10 N3 37 9 9 10 0 -179.334 0.002 0.000 12.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.796 0.001 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 -179.508 0.001 0.000 7.000 0.000
C2 C1 #1 N1 #9 N2 37 37 9 9 1 -105.079 1.678 0.000 1.800 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -1.048 0.002 0.000 7.000 0.000
C2 C3 #3 C4 #4 C7 37 37 37 1 0 -178.470 0.005 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 -0.798 0.001 0.000 7.000 0.000
C3 C2 #2 C1 #1 N1 37 37 37 9 0 -178.592 0.004 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.045 0.002 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.106 0.002 0.000 7.000 0.000
C3 C4 #4 C7 #7 H71 37 37 1 5 0 -31.791 0.061 0.000 -0.420 0.391
C3 C4 #4 C7 #7 H72 37 37 1 5 0 88.701 -0.238 0.000 -0.420 0.391
C3 C4 #4 C7 #7 H73 37 37 1 5 0 -150.809 0.087 0.000 -0.420 0.391
C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.454 0.001 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.373 0.001 0.000 7.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 179.094 0.002 0.000 7.000 0.000
C5 C4 #4 C7 #7 H71 37 37 1 5 0 150.821 0.087 0.000 -0.420 0.391
C5 C4 #4 C7 #7 H72 37 37 1 5 0 -88.687 -0.238 0.000 -0.420 0.391
C5 C4 #4 C7 #7 H73 37 37 1 5 0 31.803 0.060 0.000 -0.420 0.391
C5 C6 #6 C1 #1 N1 37 37 37 9 0 178.564 0.004 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 179.593 0.000 0.000 7.000 0.000
C6 C1 #1 N1 #9 N2 37 37 9 9 1 77.175 1.711 0.000 1.800 0.000
C6 C5 #5 C4 #4 C7 37 37 37 1 0 178.467 0.005 0.000 7.000 0.000
C7 C4 #4 C3 #3 H3 1 37 37 5 0 1.671 0.006 0.000 7.000 0.000
C7 C4 #4 C5 #5 H5 1 37 37 5 0 -1.683 0.006 0.000 7.000 0.000
C8 N3 #11 N2 #10 N1 1 10 9 9 0 -27.853 1.310 0.000 6.000 0.000
N1 C1 #1 C2 #2 H2 9 37 37 5 0 1.799 0.007 0.000 7.000 0.000
N1 C1 #1 C6 #6 H6 9 37 37 5 0 -1.740 0.006 0.000 7.000 0.000
N1 N2 #10 N3 #11 H31 9 9 10 28 0 -169.819 0.187 0.000 6.000 0.000
N2 N3 #11 C8 #8 H81 9 10 1 5 0 -178.182 0.001 0.000 0.000 0.300
N2 N3 #11 C8 #8 H82 9 10 1 5 0 -59.403 0.000 0.000 0.000 0.300
N2 N3 #11 C8 #8 H83 9 10 1 5 0 62.958 0.002 0.000 0.000 0.300
H2 C2 #2 C3 #3 H3 5 37 37 5 0 0.406 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000
H81 C8 #8 N3 #11 H31 5 1 10 28 0 -38.286 -0.470 -0.616 0.000 0.274
H82 C8 #8 N3 #11 H31 5 1 10 28 0 80.493 -0.287 -0.616 0.000 0.274
H83 C8 #8 N3 #11 H31 5 1 10 28 0 -157.146 0.063 -0.616 0.000 0.274
TOTAL TORSION STRAIN ENERGY = 4.0806
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.422 20.037 37.786 -17.748 -7.631 4.016
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.818 3.657 5.416 -1.759 -2.231 4.193 0.068
C5 #5 C2 #2 2.788 4.059 5.941 -1.882 1.975 4.193 0.068
C6 #6 C3 #3 2.787 4.069 5.954 -1.885 1.975 4.193 0.068
C7 #7 C1 #1 4.317 -0.060 0.032 -0.091 1.953 4.075 0.067
C7 #7 C2 #2 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067
C7 #7 C6 #6 3.802 -0.050 0.159 -0.209 -1.392 4.075 0.067
C8 #8 C1 #1 4.051 -0.067 0.072 -0.138 4.350 4.075 0.067
N1 #9 C3 #3 3.710 -0.043 0.179 -0.222 1.779 4.015 0.066
N1 #9 C4 #4 4.222 -0.061 0.035 -0.095 1.996 4.015 0.066
N1 #9 C5 #5 3.719 -0.045 0.174 -0.219 1.774 4.015 0.066
N1 #9 C8 #8 2.668 2.858 4.378 -1.520 -4.922 3.867 0.069
N2 #10 C2 #2 3.159 0.519 1.148 -0.629 0.722 4.015 0.066
N2 #10 C3 #3 4.373 -0.054 0.022 -0.076 0.698 4.015 0.066
N2 #10 C5 #5 4.225 -0.061 0.034 -0.095 0.722 4.015 0.066
N2 #10 C6 #6 2.952 1.335 2.306 -0.972 0.772 4.015 0.066
N3 #11 C1 #1 3.428 0.125 0.530 -0.405 -7.796 4.055 0.068
N3 #11 C2 #2 4.356 -0.058 0.027 -0.085 6.874 4.055 0.068
N3 #11 C6 #6 4.199 -0.065 0.043 -0.108 7.129 4.055 0.068
H2 #12 C4 #4 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025
H2 #12 C5 #5 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H2 #12 C6 #6 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H2 #12 N1 #9 2.649 0.412 0.783 -0.371 -2.478 3.489 0.031
H2 #12 N2 #10 3.337 -0.029 0.055 -0.083 -0.912 3.489 0.031
H3 #13 C1 #1 3.407 -0.005 0.094 -0.099 1.935 3.793 0.025
H3 #13 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H3 #13 C6 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H3 #13 C7 #7 2.734 0.368 0.702 -0.333 1.926 3.599 0.028
H3 #13 H2 #12 2.470 0.060 0.202 -0.143 2.224 2.970 0.022
H5 #14 C1 #1 3.408 -0.005 0.093 -0.099 1.934 3.793 0.025
H5 #14 C2 #2 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H5 #14 C3 #3 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H5 #14 C7 #7 2.734 0.368 0.701 -0.333 1.926 3.599 0.028
H6 #15 C2 #2 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H6 #15 C3 #3 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H6 #15 C4 #4 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025
H6 #15 N1 #9 2.671 0.366 0.718 -0.352 -2.457 3.489 0.031
H6 #15 N2 #10 2.978 0.042 0.217 -0.174 -1.020 3.489 0.031
H6 #15 H5 #14 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
H71 #16 C2 #2 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025
H71 #16 C3 #3 2.676 0.796 1.263 -0.467 0.000 3.793 0.025
H71 #16 C5 #5 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025
H71 #16 H3 #13 2.491 0.049 0.184 -0.135 0.000 2.970 0.022
H72 #17 C3 #3 3.022 0.157 0.371 -0.215 0.000 3.793 0.025
H72 #17 C5 #5 3.022 0.157 0.372 -0.215 0.000 3.793 0.025
H72 #17 H3 #13 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022
H72 #17 H5 #14 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022
H73 #18 C3 #3 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025
H73 #18 C5 #5 2.676 0.797 1.264 -0.467 0.000 3.793 0.025
H73 #18 C6 #6 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025
H73 #18 H5 #14 2.491 0.048 0.184 -0.135 0.000 2.970 0.022
H81 #19 N1 #9 3.711 -0.028 0.014 -0.042 0.000 3.489 0.031
H81 #19 N2 #10 3.329 -0.028 0.056 -0.085 0.000 3.489 0.031
H82 #20 N1 #9 2.859 0.118 0.346 -0.227 0.000 3.489 0.031
H82 #20 N2 #10 2.748 0.240 0.533 -0.293 0.000 3.489 0.031
H83 #21 C1 #1 3.922 -0.024 0.016 -0.039 0.000 3.793 0.025
H83 #21 N1 #9 2.556 0.652 1.118 -0.466 0.000 3.489 0.031
H83 #21 N2 #10 2.785 0.193 0.462 -0.269 0.000 3.489 0.031
H31 #22 H81 #19 2.327 0.055 0.193 -0.138 0.000 2.792 0.021
H31 #22 H82 #20 2.587 -0.014 0.055 -0.070 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-AMINO-4-NITROFURAZANE (AT -120 DEG.C) 981051409
New Structure Name/Conformational Index: DAFPUV
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR O2 #2 O2N O3 #3 O2N N1 #4 N5A
N2 #5 N5A N3 #6 NO2 N4 #7 NC=N C1 #8 C5B
C2 #9 C5B H1 #10 HNCN H2 #11 HNCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 O2 #2 32 O3 #3 32 N1 #4 65
N2 #5 65 N3 #6 45 N4 #7 40 C1 #8 64
C2 #9 64 H1 #10 28 H2 #11 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000
C2 #9 0.000 H1 #10 0.000 H2 #11 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 0.242 O2 #2 -0.520 O3 #3 -0.520 N1 #4 -0.410
N2 #5 -0.410 N3 #6 0.961 N4 #7 -0.883 C1 #8 0.368
C2 #9 0.372 H1 #10 0.400 H2 #11 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.94968
Bond Stretching 0.24317
Angle Bending 6.19038
Out-of-Plane Bending -0.23655
Stretch-Bend 0.17012
Bond Torsion
Rotatable Bonds 0.94339
Ring Bonds 0.00820
Total Torsion 0.95158
Nonbonded
vdW Repulsion 10.21285
vdW Attraction -5.93369
Net vdW 4.27916
Electrostatic 20.35182
RMS gradient = 2.97E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #4 59 65 0 1.395 1.388 0.007 0.016 4.756
O1 #1 N2 #5 59 65 0 1.392 1.388 0.004 0.006 4.756
O2 #2 N3 #6 32 45 0 1.242 1.233 0.009 0.052 9.420
O3 #3 N3 #6 32 45 0 1.239 1.233 0.006 0.026 9.420
N1 #4 C1 #8 65 64 0 1.337 1.335 0.002 0.002 8.258
N2 #5 C2 #9 65 64 0 1.334 1.335 -0.001 0.001 8.258
N3 #6 C1 #8 45 64 0 1.429 1.413 0.016 0.094 5.076
N4 #7 C2 #9 40 64 0 1.350 1.351 -0.001 0.001 6.644
N4 #7 H1 #10 40 28 0 1.016 1.018 -0.002 0.002 6.576
N4 #7 H2 #11 40 28 0 1.019 1.018 0.001 0.001 6.576
C1 #8 C2 #9 64 64 0 1.406 1.418 -0.012 0.043 4.313
TOTAL BOND STRAIN ENERGY = 0.2432
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 N2 65 59 65 0 111.401 107.683 3.718 0.518 1.754
O1 N1 #4 C1 59 65 64 0 103.735 103.452 0.283 0.003 1.788
O1 N2 #5 C2 59 65 64 0 105.635 103.452 2.183 0.184 1.788
O2 N3 #6 O3 32 45 32 0 124.923 128.036 -3.113 0.318 1.467
O2 N3 #6 C1 32 45 64 0 116.510 116.908 -0.398 0.005 1.330
O3 N3 #6 C1 32 45 64 0 118.567 116.908 1.659 0.079 1.330
C2 N4 #7 H1 64 40 28 0 118.905 117.057 1.848 0.049 0.659
C2 N4 #7 H2 64 40 28 0 121.678 117.057 4.621 0.299 0.659
H1 N4 #7 H2 28 40 28 0 114.145 109.160 4.985 0.294 0.560
N1 C1 #8 N3 65 64 45 0 118.790 110.521 8.269 1.802 1.276
N1 C1 #8 C2 65 64 64 0 110.992 113.570 -2.578 0.136 0.916
N3 C1 #8 C2 45 64 64 0 130.211 123.014 7.197 0.993 0.921
N2 C2 #9 N4 65 64 40 0 123.888 129.125 -5.237 0.597 0.958
N2 C2 #9 C1 65 64 64 0 108.235 113.570 -5.335 0.593 0.916
N4 C2 #9 C1 40 64 64 0 127.878 123.853 4.025 0.320 0.928
TOTAL ANGLE STRAIN ENERGY = 6.1904
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 N2 65 59 65 0 111.401 3.718 0.007 0.019 0.300
N2 O1 #1 N1 65 59 65 0 111.401 3.718 0.004 0.012 0.300
O1 N1 #4 C1 59 65 64 0 103.735 0.283 0.007 0.006 1.177
C1 N1 #4 O1 64 65 59 0 103.735 0.283 0.002 0.001 0.594
O1 N2 #5 C2 59 65 64 0 105.635 2.183 0.004 0.028 1.177
C2 N2 #5 O1 64 65 59 0 105.635 2.183 -0.001 -0.005 0.594
O2 N3 #6 O3 32 45 32 0 124.923 -3.113 0.009 -0.021 0.300
O3 N3 #6 O2 32 45 32 0 124.923 -3.113 0.006 -0.015 0.300
O2 N3 #6 C1 32 45 64 0 116.510 -0.398 0.009 -0.003 0.300
C1 N3 #6 O2 64 45 32 0 116.510 -0.398 0.016 -0.005 0.300
O3 N3 #6 C1 32 45 64 0 118.567 1.659 0.006 0.008 0.300
C1 N3 #6 O3 64 45 32 0 118.567 1.659 0.016 0.020 0.300
C2 N4 #7 H1 64 40 28 0 118.905 1.848 -0.001 -0.002 0.300
H1 N4 #7 C2 28 40 64 0 118.905 1.848 -0.002 -0.001 0.100
C2 N4 #7 H2 64 40 28 0 121.678 4.621 -0.001 -0.004 0.300
H2 N4 #7 C2 28 40 64 0 121.678 4.621 0.001 0.001 0.100
H1 N4 #7 H2 28 40 28 0 114.145 4.985 -0.002 -0.002 0.094
H2 N4 #7 H1 28 40 28 0 114.145 4.985 0.001 0.002 0.094
N1 C1 #8 N3 65 64 45 0 118.790 8.269 0.002 0.010 0.300
N3 C1 #8 N1 45 64 65 0 118.790 8.269 0.016 0.101 0.300
N1 C1 #8 C2 65 64 64 0 110.992 -2.578 0.002 -0.004 0.403
C2 C1 #8 N1 64 64 65 0 110.992 -2.578 -0.012 0.006 0.079
N3 C1 #8 C2 45 64 64 0 130.211 7.197 0.016 0.088 0.300
C2 C1 #8 N3 64 64 45 0 130.211 7.197 -0.012 -0.063 0.300
N2 C2 #9 N4 65 64 40 0 123.888 -5.237 -0.001 0.006 0.300
N4 C2 #9 N2 40 64 65 0 123.888 -5.237 -0.001 0.005 0.300
N2 C2 #9 C1 65 64 64 0 108.235 -5.335 -0.001 0.008 0.403
C1 C2 #9 N2 64 64 65 0 108.235 -5.335 -0.012 0.012 0.079
N4 C2 #9 C1 40 64 64 0 127.878 4.025 -0.001 -0.003 0.300
C1 C2 #9 N4 64 64 40 0 127.878 4.025 -0.012 -0.035 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1701
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 N3 O3 C1 #8 32 45 32 64 0.161 0.000 0.150
O2 N3 C1 O3 #3 32 45 64 32 -0.148 0.000 0.150
O3 N3 C1 O2 #2 32 45 64 32 0.151 0.000 0.150
C2 N4 H1 H2 #11 64 40 28 28 22.855 -0.080 -0.007
C2 N4 H2 H1 #10 64 40 28 28 -23.549 -0.085 -0.007
H1 N4 H2 C2 #9 28 40 28 64 21.877 -0.073 -0.007
N1 C1 N3 C2 #9 65 64 45 64 -0.821 0.001 0.040
N1 C1 C2 N3 #6 65 64 64 45 0.770 0.001 0.040
N3 C1 C2 N1 #4 45 64 64 65 -0.942 0.001 0.040
N2 C2 N4 C1 #8 65 64 40 64 -0.114 0.000 0.040
N2 C2 C1 N4 #7 65 64 64 40 0.099 0.000 0.040
N4 C2 C1 N2 #5 40 64 64 65 -0.119 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2366
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #4 C1 #8 N3 59 65 64 45 0 -179.293 0.001 0.000 7.000 0.000
O1 N1 #4 C1 #8 C2 59 65 64 64 0 -0.172 0.000 0.000 7.000 0.000
O1 N2 #5 C2 #9 N4 59 65 64 40 0 -179.579 0.000 0.000 7.000 0.000
O1 N2 #5 C2 #9 C1 59 65 64 64 0 0.302 0.000 0.000 7.000 0.000
O2 N3 #6 C1 #8 N1 32 45 64 65 0 171.190 0.042 0.000 1.800 0.000
O2 N3 #6 C1 #8 C2 32 45 64 64 0 -7.735 0.033 0.000 1.800 0.000
O3 N3 #6 C1 #8 N1 32 45 64 65 0 -8.642 0.041 0.000 1.800 0.000
O3 N3 #6 C1 #8 C2 32 45 64 64 0 172.433 0.031 0.000 1.800 0.000
N1 O1 #1 N2 #5 C2 65 59 65 64 0 -0.426 0.000 0.000 7.000 0.000
N1 C1 #8 C2 #9 N2 65 64 64 65 0 -0.084 0.000 0.000 7.000 0.000
N1 C1 #8 C2 #9 N4 65 64 64 40 0 179.790 0.000 0.000 7.000 0.000
N2 O1 #1 N1 #4 C1 65 59 65 64 0 0.368 0.000 0.000 7.000 0.000
N2 C2 #9 N4 #7 H1 65 64 40 28 0 -12.763 0.176 0.000 3.600 0.000
N2 C2 #9 N4 #7 H2 65 64 40 28 0 -165.608 0.222 0.000 3.600 0.000
N2 C2 #9 C1 #8 N3 65 64 64 45 0 178.907 0.003 0.000 7.000 0.000
N3 C1 #8 C2 #9 N4 45 64 64 40 0 -1.219 0.003 0.000 7.000 0.000
C1 C2 #9 N4 #7 H1 64 64 40 28 0 167.381 0.172 0.000 3.600 0.000
C1 C2 #9 N4 #7 H2 64 64 40 28 0 14.536 0.227 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 0.9516
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.574 4.279 10.213 -5.934 20.352 0.943
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 4.025 -0.052 0.015 -0.068 -10.245 3.559 0.076
N1 #4 O2 #2 3.476 -0.046 0.198 -0.244 15.048 3.767 0.072
N1 #4 O3 #3 2.672 2.202 3.528 -1.326 19.491 3.767 0.072
N2 #5 O2 #2 4.163 -0.055 0.020 -0.075 16.791 3.767 0.072
N3 #6 O1 #1 3.514 -0.043 0.182 -0.225 16.236 3.805 0.067
N3 #6 N2 #5 3.620 -0.036 0.222 -0.259 -26.720 3.962 0.072
N4 #7 O1 #1 3.481 -0.055 0.160 -0.215 -15.060 3.717 0.070
N4 #7 O2 #2 2.921 0.706 1.457 -0.751 51.325 3.767 0.072
N4 #7 O3 #3 4.371 -0.044 0.010 -0.054 34.485 3.767 0.072
N4 #7 N1 #4 3.566 -0.040 0.214 -0.254 24.916 3.890 0.072
N4 #7 N3 #6 3.158 0.454 1.079 -0.625 -65.878 3.962 0.072
C2 #9 O2 #2 2.895 1.361 2.328 -0.967 -16.347 3.955 0.064
C2 #9 O3 #3 3.639 -0.038 0.183 -0.222 -13.054 3.955 0.064
H1 #10 N2 #5 2.603 -0.017 0.017 -0.034 -15.384 2.602 0.017
H1 #10 C1 #8 3.356 -0.031 0.037 -0.069 10.757 3.403 0.031
H2 #11 O2 #2 2.351 -0.016 0.039 -0.055 -28.768 2.494 0.019
H2 #11 N3 #6 2.974 -0.005 0.133 -0.138 42.215 3.321 0.034
H2 #11 C1 #8 2.770 0.136 0.374 -0.238 12.991 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2-DIMESYL-1,2-DIMETHOXY-HYDRAZINE (AT -150 DEG.C) 981051409
New Structure Name/Conformational Index: DAGTUA
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N S2 #2 SO2N O1 #3 OR O2 #4 O2S
O3 #5 OR O4 #6 O2S O5 #7 O2S O6 #8 O2S
N1 #9 NSO2 N2 #10 NSO2 C1 #11 CR C2 #12 CR
C3 #13 CR C4 #14 CR H1 #15 HC H2 #16 HC
H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC
H11 #25 HC H12 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 S2 #2 18 O1 #3 6 O2 #4 32
O3 #5 6 O4 #6 32 O5 #7 32 O6 #8 32
N1 #9 43 N2 #10 43 C1 #11 1 C2 #12 1
C3 #13 1 C4 #14 1 H1 #15 5 H2 #16 5
H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5
H11 #25 5 H12 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 O6 #8 0.000
N1 #9 0.000 N2 #10 0.000 C1 #11 0.000 C2 #12 0.000
C3 #13 0.000 C4 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 S2 #2 1.333 O1 #3 -0.197 O2 #4 -0.650
O3 #5 -0.197 O4 #6 -0.650 O5 #7 -0.650 O6 #8 -0.650
N1 #9 -0.221 N2 #10 -0.221 C1 #11 0.105 C2 #12 0.105
C3 #13 0.280 C4 #14 0.280 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.93413
Bond Stretching 1.28893
Angle Bending 3.90293
Out-of-Plane Bending 0.00000
Stretch-Bend 1.59306
Bond Torsion
Rotatable Bonds 4.82068
Ring Bonds 0.00000
Total Torsion 4.82068
Nonbonded
vdW Repulsion 34.56979
vdW Attraction -25.46060
Net vdW 9.10919
Electrostatic 45.21933
RMS gradient = 2.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O4 #6 18 32 0 1.452 1.450 0.002 0.002 10.748
S1 #1 O5 #7 18 32 0 1.448 1.450 -0.002 0.003 10.748
S1 #1 N2 #10 18 43 0 1.750 1.710 0.040 0.346 3.301
S1 #1 C1 #11 18 1 0 1.784 1.772 0.012 0.033 3.258
S2 #2 O2 #4 18 32 0 1.452 1.450 0.002 0.002 10.748
S2 #2 O6 #8 18 32 0 1.448 1.450 -0.002 0.003 10.748
S2 #2 N1 #9 18 43 0 1.750 1.710 0.040 0.346 3.301
S2 #2 C2 #12 18 1 0 1.784 1.772 0.012 0.033 3.258
O1 #3 N1 #9 6 43 0 1.447 1.426 0.021 0.120 3.937
O1 #3 C3 #13 6 1 0 1.425 1.418 0.007 0.016 5.047
O3 #5 N2 #10 6 43 0 1.447 1.426 0.021 0.120 3.937
O3 #5 C4 #14 6 1 0 1.425 1.418 0.007 0.015 5.047
N1 #9 N2 #10 43 43 0 1.390 1.361 0.029 0.243 4.211
C1 #11 H1 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766
C1 #11 H2 #16 1 5 0 1.091 1.093 -0.002 0.002 4.766
C1 #11 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #12 H4 #18 1 5 0 1.091 1.093 -0.002 0.002 4.766
C2 #12 H5 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #12 H6 #20 1 5 0 1.091 1.093 -0.002 0.002 4.766
C3 #13 H7 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #13 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #14 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #14 H11 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #14 H12 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.2889
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O4 S1 #1 O5 32 18 32 0 120.902 120.924 -0.022 0.000 1.569
O4 S1 #1 N2 32 18 43 0 108.093 108.548 -0.455 0.007 1.569
O4 S1 #1 C1 32 18 1 0 107.412 107.066 0.346 0.004 1.446
O5 S1 #1 N2 32 18 43 0 110.441 108.548 1.893 0.122 1.569
O5 S1 #1 C1 32 18 1 0 106.547 107.066 -0.519 0.009 1.446
N2 S1 #1 C1 43 18 1 0 101.700 98.014 3.686 0.420 1.449
O2 S2 #2 O6 32 18 32 0 120.901 120.924 -0.023 0.000 1.569
O2 S2 #2 N1 32 18 43 0 108.091 108.548 -0.457 0.007 1.569
O2 S2 #2 C2 32 18 1 0 107.409 107.066 0.343 0.004 1.446
O6 S2 #2 N1 32 18 43 0 110.445 108.548 1.897 0.122 1.569
O6 S2 #2 C2 32 18 1 0 106.549 107.066 -0.517 0.008 1.446
N1 S2 #2 C2 43 18 1 0 101.698 98.014 3.684 0.420 1.449
N1 O1 #3 C3 43 6 1 0 108.021 105.462 2.559 0.232 1.642
N2 O3 #5 C4 43 6 1 0 108.025 105.462 2.563 0.232 1.642
S2 N1 #9 O1 18 43 6 0 106.343 104.311 2.032 0.149 1.673
S2 N1 #9 N2 18 43 43 0 111.380 109.036 2.344 0.163 1.379
O1 N1 #9 N2 6 43 43 0 111.864 108.652 3.212 0.355 1.603
S1 N2 #10 O3 18 43 6 0 106.343 104.311 2.032 0.149 1.673
S1 N2 #10 N1 18 43 43 0 111.381 109.036 2.345 0.164 1.379
O3 N2 #10 N1 6 43 43 0 111.870 108.652 3.218 0.356 1.603
S1 C1 #11 H1 18 1 5 0 109.349 106.855 2.494 0.089 0.663
S1 C1 #11 H2 18 1 5 0 109.955 106.855 3.100 0.137 0.663
S1 C1 #11 H3 18 1 5 0 107.471 106.855 0.616 0.005 0.663
H1 C1 #11 H2 5 1 5 0 111.502 108.836 2.666 0.079 0.516
H1 C1 #11 H3 5 1 5 0 109.302 108.836 0.466 0.002 0.516
H2 C1 #11 H3 5 1 5 0 109.172 108.836 0.336 0.001 0.516
S2 C2 #12 H4 18 1 5 0 109.350 106.855 2.495 0.089 0.663
S2 C2 #12 H5 18 1 5 0 107.471 106.855 0.616 0.005 0.663
S2 C2 #12 H6 18 1 5 0 109.956 106.855 3.101 0.137 0.663
H4 C2 #12 H5 5 1 5 0 109.303 108.836 0.467 0.002 0.516
H4 C2 #12 H6 5 1 5 0 111.500 108.836 2.664 0.079 0.516
H5 C2 #12 H6 5 1 5 0 109.170 108.836 0.334 0.001 0.516
O1 C3 #13 H7 6 1 5 0 108.177 108.577 -0.400 0.003 0.781
O1 C3 #13 H8 6 1 5 0 110.152 108.577 1.575 0.042 0.781
O1 C3 #13 H9 6 1 5 0 111.142 108.577 2.565 0.111 0.781
H7 C3 #13 H8 5 1 5 0 108.554 108.836 -0.282 0.001 0.516
H7 C3 #13 H9 5 1 5 0 108.584 108.836 -0.252 0.001 0.516
H8 C3 #13 H9 5 1 5 0 110.158 108.836 1.322 0.020 0.516
O3 C4 #14 H10 6 1 5 0 108.179 108.577 -0.398 0.003 0.781
O3 C4 #14 H11 6 1 5 0 110.152 108.577 1.575 0.042 0.781
O3 C4 #14 H12 6 1 5 0 111.142 108.577 2.565 0.111 0.781
H10 C4 #14 H11 5 1 5 0 108.550 108.836 -0.286 0.001 0.516
H10 C4 #14 H12 5 1 5 0 108.584 108.836 -0.252 0.001 0.516
H11 C4 #14 H12 5 1 5 0 110.159 108.836 1.323 0.020 0.516
TOTAL ANGLE STRAIN ENERGY = 3.9029
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O4 S1 #1 O5 32 18 32 0 120.902 -0.022 0.002 0.000 0.404
O5 S1 #1 O4 32 18 32 0 120.902 -0.022 -0.002 0.000 0.404
O4 S1 #1 N2 32 18 43 0 108.093 -0.455 0.002 -0.001 0.384
N2 S1 #1 O4 43 18 32 0 108.093 -0.455 0.040 -0.013 0.281
O4 S1 #1 C1 32 18 1 0 107.412 0.346 0.002 0.001 0.390
C1 S1 #1 O4 1 18 32 0 107.412 0.346 0.012 -0.001 -0.091
O5 S1 #1 N2 32 18 43 0 110.441 1.893 -0.002 -0.004 0.384
N2 S1 #1 O5 43 18 32 0 110.441 1.893 0.040 0.053 0.281
O5 S1 #1 C1 32 18 1 0 106.547 -0.519 -0.002 0.001 0.390
C1 S1 #1 O5 1 18 32 0 106.547 -0.519 0.012 0.001 -0.091
N2 S1 #1 C1 43 18 1 0 101.700 3.686 0.040 0.223 0.607
C1 S1 #1 N2 1 18 43 0 101.700 3.686 0.012 -0.001 -0.008
O2 S2 #2 O6 32 18 32 0 120.901 -0.023 0.002 0.000 0.404
O6 S2 #2 O2 32 18 32 0 120.901 -0.023 -0.002 0.000 0.404
O2 S2 #2 N1 32 18 43 0 108.091 -0.457 0.002 -0.001 0.384
N1 S2 #2 O2 43 18 32 0 108.091 -0.457 0.040 -0.013 0.281
O2 S2 #2 C2 32 18 1 0 107.409 0.343 0.002 0.001 0.390
C2 S2 #2 O2 1 18 32 0 107.409 0.343 0.012 -0.001 -0.091
O6 S2 #2 N1 32 18 43 0 110.445 1.897 -0.002 -0.004 0.384
N1 S2 #2 O6 43 18 32 0 110.445 1.897 0.040 0.053 0.281
O6 S2 #2 C2 32 18 1 0 106.549 -0.517 -0.002 0.001 0.390
C2 S2 #2 O6 1 18 32 0 106.549 -0.517 0.012 0.001 -0.091
N1 S2 #2 C2 43 18 1 0 101.698 3.684 0.040 0.223 0.607
C2 S2 #2 N1 1 18 43 0 101.698 3.684 0.012 -0.001 -0.008
N1 O1 #3 C3 43 6 1 0 108.021 2.559 0.021 0.040 0.300
C3 O1 #3 N1 1 6 43 0 108.021 2.559 0.007 0.013 0.300
N2 O3 #5 C4 43 6 1 0 108.025 2.563 0.021 0.041 0.300
C4 O3 #5 N2 1 6 43 0 108.025 2.563 0.007 0.013 0.300
S2 N1 #9 O1 18 43 6 0 106.343 2.032 0.040 0.101 0.500
O1 N1 #9 S2 6 43 18 0 106.343 2.032 0.021 0.032 0.300
S2 N1 #9 N2 18 43 43 0 111.380 2.344 0.040 0.117 0.500
N2 N1 #9 S2 43 43 18 0 111.380 2.344 0.029 0.051 0.300
O1 N1 #9 N2 6 43 43 0 111.864 3.212 0.021 0.051 0.300
N2 N1 #9 O1 43 43 6 0 111.864 3.212 0.029 0.071 0.300
S1 N2 #10 O3 18 43 6 0 106.343 2.032 0.040 0.101 0.500
O3 N2 #10 S1 6 43 18 0 106.343 2.032 0.021 0.032 0.300
S1 N2 #10 N1 18 43 43 0 111.381 2.345 0.040 0.117 0.500
N1 N2 #10 S1 43 43 18 0 111.381 2.345 0.029 0.051 0.300
O3 N2 #10 N1 6 43 43 0 111.870 3.218 0.021 0.051 0.300
N1 N2 #10 O3 43 43 6 0 111.870 3.218 0.029 0.071 0.300
S1 C1 #11 H1 18 1 5 0 109.349 2.494 0.012 0.016 0.218
H1 C1 #11 S1 5 1 18 0 109.349 2.494 -0.002 -0.002 0.121
S1 C1 #11 H2 18 1 5 0 109.955 3.100 0.012 0.020 0.218
H2 C1 #11 S1 5 1 18 0 109.955 3.100 -0.002 -0.002 0.121
S1 C1 #11 H3 18 1 5 0 107.471 0.616 0.012 0.004 0.218
H3 C1 #11 S1 5 1 18 0 107.471 0.616 0.000 0.000 0.121
H1 C1 #11 H2 5 1 5 0 111.502 2.666 -0.002 -0.002 0.115
H2 C1 #11 H1 5 1 5 0 111.502 2.666 -0.002 -0.002 0.115
H1 C1 #11 H3 5 1 5 0 109.302 0.466 -0.002 0.000 0.115
H3 C1 #11 H1 5 1 5 0 109.302 0.466 0.000 0.000 0.115
H2 C1 #11 H3 5 1 5 0 109.172 0.336 -0.002 0.000 0.115
H3 C1 #11 H2 5 1 5 0 109.172 0.336 0.000 0.000 0.115
S2 C2 #12 H4 18 1 5 0 109.350 2.495 0.012 0.016 0.218
H4 C2 #12 S2 5 1 18 0 109.350 2.495 -0.002 -0.002 0.121
S2 C2 #12 H5 18 1 5 0 107.471 0.616 0.012 0.004 0.218
H5 C2 #12 S2 5 1 18 0 107.471 0.616 0.000 0.000 0.121
S2 C2 #12 H6 18 1 5 0 109.956 3.101 0.012 0.020 0.218
H6 C2 #12 S2 5 1 18 0 109.956 3.101 -0.002 -0.002 0.121
H4 C2 #12 H5 5 1 5 0 109.303 0.467 -0.002 0.000 0.115
H5 C2 #12 H4 5 1 5 0 109.303 0.467 0.000 0.000 0.115
H4 C2 #12 H6 5 1 5 0 111.500 2.664 -0.002 -0.002 0.115
H6 C2 #12 H4 5 1 5 0 111.500 2.664 -0.002 -0.002 0.115
H5 C2 #12 H6 5 1 5 0 109.170 0.334 0.000 0.000 0.115
H6 C2 #12 H5 5 1 5 0 109.170 0.334 -0.002 0.000 0.115
O1 C3 #13 H7 6 1 5 0 108.177 -0.400 0.007 -0.003 0.436
H7 C3 #13 O1 5 1 6 0 108.177 -0.400 0.000 0.000 0.013
O1 C3 #13 H8 6 1 5 0 110.152 1.575 0.007 0.011 0.436
H8 C3 #13 O1 5 1 6 0 110.152 1.575 0.001 0.000 0.013
O1 C3 #13 H9 6 1 5 0 111.142 2.565 0.007 0.019 0.436
H9 C3 #13 O1 5 1 6 0 111.142 2.565 0.001 0.000 0.013
H7 C3 #13 H8 5 1 5 0 108.554 -0.282 0.000 0.000 0.115
H8 C3 #13 H7 5 1 5 0 108.554 -0.282 0.001 0.000 0.115
H7 C3 #13 H9 5 1 5 0 108.584 -0.252 0.000 0.000 0.115
H9 C3 #13 H7 5 1 5 0 108.584 -0.252 0.001 0.000 0.115
H8 C3 #13 H9 5 1 5 0 110.158 1.322 0.001 0.000 0.115
H9 C3 #13 H8 5 1 5 0 110.158 1.322 0.001 0.000 0.115
O3 C4 #14 H10 6 1 5 0 108.179 -0.398 0.007 -0.003 0.436
H10 C4 #14 O3 5 1 6 0 108.179 -0.398 0.000 0.000 0.013
O3 C4 #14 H11 6 1 5 0 110.152 1.575 0.007 0.011 0.436
H11 C4 #14 O3 5 1 6 0 110.152 1.575 0.001 0.000 0.013
O3 C4 #14 H12 6 1 5 0 111.142 2.565 0.007 0.018 0.436
H12 C4 #14 O3 5 1 6 0 111.142 2.565 0.001 0.000 0.013
H10 C4 #14 H11 5 1 5 0 108.550 -0.286 0.000 0.000 0.115
H11 C4 #14 H10 5 1 5 0 108.550 -0.286 0.001 0.000 0.115
H10 C4 #14 H12 5 1 5 0 108.584 -0.252 0.000 0.000 0.115
H12 C4 #14 H10 5 1 5 0 108.584 -0.252 0.001 0.000 0.115
H11 C4 #14 H12 5 1 5 0 110.159 1.323 0.001 0.000 0.115
H12 C4 #14 H11 5 1 5 0 110.159 1.323 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5931
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 N1 O1 N2 #10 18 43 6 43 -52.066 0.000 0.000
S2 N1 N2 O1 #3 18 43 43 6 54.369 0.000 0.000
O1 N1 N2 S2 #2 6 43 43 18 -54.638 0.000 0.000
S1 N2 O3 N1 #9 18 43 6 43 -52.060 0.000 0.000
S1 N2 N1 O3 #5 18 43 43 6 54.363 0.000 0.000
O3 N2 N1 S1 #1 6 43 43 18 -54.635 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N2 #10 O3 #5 C4 18 43 6 1 0 -108.806 0.251 0.000 0.000 0.274
S1 N2 #10 N1 #9 S2 18 43 43 18 0 100.497 0.285 0.000 0.000 0.375
S1 N2 #10 N1 #9 O1 18 43 43 6 0 -140.641 0.276 0.000 0.000 0.375
S2 N1 #9 O1 #3 C3 18 43 6 1 0 -108.812 0.251 0.000 0.000 0.274
S2 N1 #9 N2 #10 O3 18 43 43 6 0 -140.637 0.276 0.000 0.000 0.375
O1 N1 #9 S2 #2 O2 6 43 18 32 0 62.301 0.001 0.000 0.000 0.350
O1 N1 #9 S2 #2 O6 6 43 18 32 0 -163.404 0.062 0.000 0.000 0.350
O1 N1 #9 S2 #2 C2 6 43 18 1 0 -50.597 0.021 0.000 0.000 0.350
O1 N1 #9 N2 #10 O3 6 43 43 6 0 -21.775 0.266 0.000 0.000 0.375
O2 S2 #2 N1 #9 N2 32 18 43 43 0 -175.587 0.005 0.000 0.000 0.350
O2 S2 #2 C2 #12 H4 32 18 1 5 0 -173.403 0.019 0.000 0.585 0.388
O2 S2 #2 C2 #12 H5 32 18 1 5 0 68.053 0.520 0.000 0.585 0.388
O2 S2 #2 C2 #12 H6 32 18 1 5 0 -50.667 0.373 0.000 0.585 0.388
O3 N2 #10 S1 #1 O4 6 43 18 32 0 62.298 0.001 0.000 0.000 0.350
O3 N2 #10 S1 #1 O5 6 43 18 32 0 -163.407 0.062 0.000 0.000 0.350
O3 N2 #10 S1 #1 C1 6 43 18 1 0 -50.603 0.021 0.000 0.000 0.350
O4 S1 #1 N2 #10 N1 32 18 43 43 0 -175.583 0.005 0.000 0.000 0.350
O4 S1 #1 C1 #11 H1 32 18 1 5 0 -173.403 0.019 0.000 0.585 0.388
O4 S1 #1 C1 #11 H2 32 18 1 5 0 -50.667 0.373 0.000 0.585 0.388
O4 S1 #1 C1 #11 H3 32 18 1 5 0 68.055 0.520 0.000 0.585 0.388
O5 S1 #1 N2 #10 N1 32 18 43 43 0 -41.288 0.077 0.000 0.000 0.350
O5 S1 #1 C1 #11 H1 32 18 1 5 0 55.702 0.404 0.000 0.585 0.388
O5 S1 #1 C1 #11 H2 32 18 1 5 0 178.439 0.001 0.000 0.585 0.388
O5 S1 #1 C1 #11 H3 32 18 1 5 0 -62.839 0.465 0.000 0.585 0.388
O6 S2 #2 N1 #9 N2 32 18 43 43 0 -41.292 0.077 0.000 0.000 0.350
O6 S2 #2 C2 #12 H4 32 18 1 5 0 55.705 0.404 0.000 0.585 0.388
O6 S2 #2 C2 #12 H5 32 18 1 5 0 -62.839 0.465 0.000 0.585 0.388
O6 S2 #2 C2 #12 H6 32 18 1 5 0 178.441 0.001 0.000 0.585 0.388
N1 S2 #2 C2 #12 H4 43 18 1 5 0 -59.995 -0.309 0.000 -0.412 0.121
N1 S2 #2 C2 #12 H5 43 18 1 5 0 -178.539 0.000 0.000 -0.412 0.121
N1 S2 #2 C2 #12 H6 43 18 1 5 0 62.741 -0.325 0.000 -0.412 0.121
N1 O1 #3 C3 #13 H7 43 6 1 5 0 177.080 0.001 0.000 0.000 0.200
N1 O1 #3 C3 #13 H8 43 6 1 5 0 -64.414 0.003 0.000 0.000 0.200
N1 O1 #3 C3 #13 H9 43 6 1 5 0 57.963 0.001 0.000 0.000 0.200
N1 N2 #10 S1 #1 C1 43 43 18 1 0 71.515 0.031 0.000 0.000 0.350
N1 N2 #10 O3 #5 C4 43 43 6 1 0 129.386 0.258 0.000 0.000 0.274
N2 S1 #1 C1 #11 H1 43 18 1 5 0 -59.993 -0.309 0.000 -0.412 0.121
N2 S1 #1 C1 #11 H2 43 18 1 5 0 62.744 -0.325 0.000 -0.412 0.121
N2 S1 #1 C1 #11 H3 43 18 1 5 0 -178.534 0.000 0.000 -0.412 0.121
N2 O3 #5 C4 #14 H10 43 6 1 5 0 177.082 0.001 0.000 0.000 0.200
N2 O3 #5 C4 #14 H11 43 6 1 5 0 -64.417 0.003 0.000 0.000 0.200
N2 O3 #5 C4 #14 H12 43 6 1 5 0 57.962 0.001 0.000 0.000 0.200
N2 N1 #9 S2 #2 C2 43 43 18 1 0 71.515 0.031 0.000 0.000 0.350
N2 N1 #9 O1 #3 C3 43 43 6 1 0 129.384 0.258 0.000 0.000 0.274
TOTAL TORSION STRAIN ENERGY = 4.8207
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
59.149 9.109 34.570 -25.461 45.219 4.821
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S2 #2 S1 #1 3.658 -0.143 0.812 -0.955 119.302 3.997 0.268
O1 #3 S1 #1 3.799 -0.133 0.137 -0.270 -16.991 3.807 0.133
O2 #4 O1 #3 2.975 0.228 0.744 -0.516 10.543 3.590 0.076
O3 #5 S2 #2 3.799 -0.133 0.137 -0.270 -16.990 3.807 0.133
O3 #5 O1 #3 2.520 2.376 3.794 -1.418 3.761 3.558 0.076
O4 #6 O3 #5 2.975 0.228 0.744 -0.516 10.543 3.590 0.076
O5 #7 S2 #2 3.432 -0.022 0.532 -0.555 -82.620 3.830 0.136
O5 #7 O3 #5 3.804 -0.068 0.036 -0.104 8.275 3.590 0.076
O6 #8 S1 #1 3.432 -0.022 0.532 -0.554 -82.618 3.830 0.136
O6 #8 O1 #3 3.804 -0.068 0.036 -0.104 8.275 3.590 0.076
O6 #8 O5 #7 2.889 0.474 1.134 -0.660 47.744 3.620 0.076
N1 #9 O4 #6 3.804 -0.072 0.064 -0.135 9.283 3.767 0.072
N1 #9 O5 #7 2.917 0.721 1.479 -0.758 12.060 3.767 0.072
N2 #10 O2 #4 3.804 -0.072 0.064 -0.135 9.283 3.767 0.072
N2 #10 O6 #8 2.917 0.721 1.478 -0.757 12.059 3.767 0.072
C1 #11 S2 #2 4.680 -0.075 0.015 -0.091 9.843 3.968 0.135
C1 #11 O1 #3 3.962 -0.062 0.036 -0.098 -1.716 3.771 0.068
C1 #11 O3 #5 2.871 0.862 1.657 -0.794 -1.767 3.771 0.068
C1 #11 N1 #9 3.186 0.304 0.836 -0.532 -1.790 3.914 0.070
C2 #12 S1 #1 4.680 -0.075 0.015 -0.091 9.843 3.968 0.135
C2 #12 O1 #3 2.871 0.863 1.657 -0.794 -1.767 3.771 0.068
C2 #12 O3 #5 3.962 -0.062 0.036 -0.098 -1.716 3.771 0.068
C2 #12 N2 #10 3.186 0.304 0.836 -0.532 -1.790 3.914 0.070
C3 #13 S1 #1 4.438 -0.098 0.031 -0.129 27.612 3.968 0.135
C3 #13 S2 #2 3.433 0.110 0.801 -0.691 26.684 3.968 0.135
C3 #13 O2 #4 3.321 0.030 0.359 -0.329 -17.929 3.795 0.069
C3 #13 O3 #5 3.478 -0.043 0.187 -0.230 -5.191 3.771 0.068
C3 #13 N2 #10 3.392 0.053 0.408 -0.355 -4.478 3.914 0.070
C3 #13 C1 #11 4.088 -0.064 0.042 -0.106 2.364 3.938 0.068
C3 #13 C2 #12 4.079 -0.065 0.043 -0.108 2.369 3.938 0.068
C4 #14 S1 #1 3.433 0.110 0.801 -0.691 26.685 3.968 0.135
C4 #14 S2 #2 4.438 -0.098 0.031 -0.129 27.612 3.968 0.135
C4 #14 O1 #3 3.478 -0.043 0.187 -0.230 -5.191 3.771 0.068
C4 #14 O4 #6 3.321 0.030 0.359 -0.329 -17.930 3.795 0.069
C4 #14 N1 #9 3.392 0.053 0.408 -0.355 -4.478 3.914 0.070
C4 #14 C1 #11 4.079 -0.065 0.043 -0.108 2.369 3.938 0.068
C4 #14 C2 #12 4.088 -0.064 0.042 -0.106 2.364 3.938 0.068
H1 #15 O1 #3 3.487 -0.033 0.019 -0.052 0.000 3.325 0.035
H1 #15 O3 #5 3.157 -0.031 0.068 -0.099 0.000 3.325 0.035
H1 #15 O4 #6 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034
H1 #15 O5 #7 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H1 #15 N1 #9 2.850 0.178 0.431 -0.254 0.000 3.563 0.030
H1 #15 N2 #10 2.912 0.119 0.339 -0.220 0.000 3.563 0.030
H1 #15 C3 #13 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028
H2 #16 O3 #5 2.518 0.484 0.912 -0.428 0.000 3.325 0.035
H2 #16 O4 #6 2.807 0.090 0.315 -0.225 0.000 3.368 0.034
H2 #16 O5 #7 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034
H2 #16 N1 #9 3.577 -0.030 0.028 -0.058 0.000 3.563 0.030
H2 #16 N2 #10 2.947 0.093 0.297 -0.204 0.000 3.563 0.030
H2 #16 C4 #14 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028
H3 #17 O4 #6 2.900 0.034 0.217 -0.182 0.000 3.368 0.034
H3 #17 O5 #7 2.840 0.067 0.276 -0.209 0.000 3.368 0.034
H3 #17 N2 #10 3.699 -0.028 0.018 -0.047 0.000 3.563 0.030
H4 #18 O1 #3 3.157 -0.031 0.068 -0.099 0.000 3.325 0.035
H4 #18 O2 #4 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034
H4 #18 O3 #5 3.487 -0.033 0.019 -0.052 0.000 3.325 0.035
H4 #18 O6 #8 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H4 #18 N1 #9 2.912 0.119 0.339 -0.220 0.000 3.563 0.030
H4 #18 N2 #10 2.850 0.178 0.431 -0.254 0.000 3.563 0.030
H4 #18 C4 #14 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028
H5 #19 O2 #4 2.900 0.034 0.217 -0.182 0.000 3.368 0.034
H5 #19 O6 #8 2.840 0.067 0.276 -0.209 0.000 3.368 0.034
H5 #19 N1 #9 3.698 -0.028 0.018 -0.047 0.000 3.563 0.030
H6 #20 O1 #3 2.517 0.484 0.912 -0.428 0.000 3.325 0.035
H6 #20 O2 #4 2.807 0.090 0.316 -0.225 0.000 3.368 0.034
H6 #20 O6 #8 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034
H6 #20 N1 #9 2.947 0.093 0.298 -0.204 0.000 3.563 0.030
H6 #20 N2 #10 3.577 -0.030 0.028 -0.058 0.000 3.563 0.030
H6 #20 C3 #13 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028
H7 #21 N1 #9 3.275 -0.017 0.086 -0.103 0.000 3.563 0.030
H8 #22 S1 #1 4.095 -0.039 0.012 -0.050 0.000 3.643 0.054
H8 #22 S2 #2 4.044 -0.041 0.014 -0.055 0.000 3.643 0.054
H8 #22 O3 #5 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035
H8 #22 N1 #9 2.605 0.639 1.089 -0.451 0.000 3.563 0.030
H8 #22 N2 #10 3.397 -0.027 0.054 -0.081 0.000 3.563 0.030
H8 #22 C1 #11 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H8 #22 H1 #15 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H9 #23 S2 #2 3.228 0.005 0.243 -0.238 0.000 3.643 0.054
H9 #23 O2 #4 2.706 0.190 0.475 -0.285 0.000 3.368 0.034
H9 #23 N1 #9 2.566 0.765 1.262 -0.497 0.000 3.563 0.030
H9 #23 N2 #10 3.859 -0.025 0.011 -0.035 0.000 3.563 0.030
H10 #24 N2 #10 3.275 -0.017 0.086 -0.103 0.000 3.563 0.030
H11 #25 S1 #1 4.044 -0.041 0.014 -0.055 0.000 3.643 0.054
H11 #25 S2 #2 4.095 -0.039 0.012 -0.050 0.000 3.643 0.054
H11 #25 O1 #3 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035
H11 #25 N1 #9 3.397 -0.027 0.054 -0.081 0.000 3.563 0.030
H11 #25 N2 #10 2.605 0.639 1.089 -0.451 0.000 3.563 0.030
H11 #25 C2 #12 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H11 #25 H4 #18 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H12 #26 S1 #1 3.228 0.005 0.243 -0.238 0.000 3.643 0.054
H12 #26 O4 #6 2.706 0.190 0.475 -0.285 0.000 3.368 0.034
H12 #26 N1 #9 3.859 -0.025 0.011 -0.035 0.000 3.563 0.030
H12 #26 N2 #10 2.566 0.765 1.262 -0.497 0.000 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N-DIMETHYL-1-HYDROXY-2(1H)-PYRIDINONE-6-CARBOXAMIDE 981051409
New Structure Name/Conformational Index: DAHBAP
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 -O- O2 #2 O=CN O3 #3 O=CN N1 #4 NC=O
N2 #5 NC=O C6 #6 C=C C5 #7 C=C C4 #8 C=C
C3 #9 C=C C2 #10 C=ON C7 #11 C=ON C8 #12 CR
C9 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC
H1 #17 HO H81 #18 HC H82 #19 HC H83 #20 HC
H91 #21 HC H92 #22 HC H93 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 7 O3 #3 7 N1 #4 10
N2 #5 10 C6 #6 2 C5 #7 2 C4 #8 2
C3 #9 2 C2 #10 3 C7 #11 3 C8 #12 1
C9 #13 1 H3 #14 5 H4 #15 5 H5 #16 5
H1 #17 21 H81 #18 5 H82 #19 5 H83 #20 5
H91 #21 5 H92 #22 5 H93 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 C6 #6 0.000 C5 #7 0.000 C4 #8 0.000
C3 #9 0.000 C2 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H1 #17 0.000 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000
H91 #21 0.000 H92 #22 0.000 H93 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.435 O2 #2 -0.570 O3 #3 -0.570 N1 #4 -0.134
N2 #5 -0.660 C6 #6 0.123 C5 #7 -0.150 C4 #8 -0.150
C3 #9 -0.136 C2 #10 0.616 C7 #11 0.616 C8 #12 0.300
C9 #13 0.300 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H1 #17 0.400 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000
H91 #21 0.000 H92 #22 0.000 H93 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 41.42851
Bond Stretching 1.20982
Angle Bending 8.52329
Out-of-Plane Bending -0.06560
Stretch-Bend 0.73813
Bond Torsion
Rotatable Bonds 5.20602
Ring Bonds 1.85690
Total Torsion 7.06292
Nonbonded
vdW Repulsion 47.28581
vdW Attraction -24.30628
Net vdW 22.97952
Electrostatic 0.98044
RMS gradient = 3.92E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #4 6 10 0 1.411 1.410 0.001 0.001 5.982
O1 #1 H1 #17 6 21 0 0.980 0.972 0.008 0.038 7.794
O2 #2 C2 #10 7 3 0 1.228 1.222 0.006 0.037 12.950
O3 #3 C7 #11 7 3 0 1.232 1.222 0.010 0.093 12.950
N1 #4 C6 #6 10 2 0 1.373 1.362 0.011 0.057 6.329
N1 #4 C2 #10 10 3 0 1.377 1.369 0.008 0.029 5.829
N2 #5 C7 #11 10 3 0 1.390 1.369 0.021 0.177 5.829
N2 #5 C8 #12 10 1 0 1.453 1.436 0.017 0.090 4.664
N2 #5 C9 #13 10 1 0 1.456 1.436 0.020 0.127 4.664
C6 #6 C5 #7 2 2 0 1.344 1.333 0.011 0.086 9.505
C6 #6 C7 #11 2 3 1 1.491 1.468 0.023 0.165 4.565
C5 #7 C4 #8 2 2 1 1.447 1.430 0.017 0.112 5.310
C5 #7 H3 #14 2 5 0 1.086 1.083 0.003 0.004 5.170
C4 #8 C3 #9 2 2 0 1.342 1.333 0.009 0.051 9.505
C4 #8 H4 #15 2 5 0 1.086 1.083 0.003 0.003 5.170
C3 #9 C2 #10 2 3 1 1.489 1.468 0.021 0.136 4.565
C3 #9 H5 #16 2 5 0 1.082 1.083 -0.001 0.000 5.170
C8 #12 H81 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #12 H82 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #12 H83 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H91 #21 1 5 0 1.091 1.093 -0.002 0.001 4.766
C9 #13 H92 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H93 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.2098
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 10 6 21 0 101.524 99.688 1.836 0.067 0.923
O1 N1 #4 C6 6 10 2 0 117.795 111.609 6.186 1.128 1.405
O1 N1 #4 C2 6 10 3 0 117.130 110.133 6.997 0.980 0.960
C6 N1 #4 C2 2 10 3 0 124.839 120.703 4.136 0.364 1.000
C7 N2 #5 C8 3 10 1 0 118.431 119.600 -1.169 0.025 0.821
C7 N2 #5 C9 3 10 1 0 124.871 119.600 5.271 0.482 0.821
C8 N2 #5 C9 1 10 1 0 115.952 117.909 -1.957 0.095 1.117
N1 C6 #6 C5 10 2 2 0 119.492 120.828 -1.336 0.040 1.003
N1 C6 #6 C7 10 2 3 1 122.674 115.698 6.976 1.055 1.039
C5 C6 #6 C7 2 2 3 1 117.812 111.297 6.515 0.484 0.545
C6 C5 #7 C4 2 2 2 1 119.821 121.550 -1.729 0.050 0.747
C6 C5 #7 H3 2 2 5 0 121.514 121.004 0.510 0.003 0.535
C4 C5 #7 H3 2 2 5 1 118.661 118.442 0.219 0.000 0.463
C5 C4 #8 C3 2 2 2 1 120.921 121.550 -0.629 0.007 0.747
C5 C4 #8 H4 2 2 5 1 118.112 118.442 -0.330 0.001 0.463
C3 C4 #8 H4 2 2 5 0 120.964 121.004 -0.040 0.000 0.535
C4 C3 #9 C2 2 2 3 1 119.649 111.297 8.352 0.785 0.545
C4 C3 #9 H5 2 2 5 0 123.264 121.004 2.260 0.059 0.535
C2 C3 #9 H5 3 2 5 1 117.084 117.291 -0.207 0.000 0.487
O2 C2 #10 N1 7 3 10 0 123.646 127.152 -3.506 0.250 0.907
O2 C2 #10 C3 7 3 2 1 121.131 122.623 -1.492 0.046 0.936
N1 C2 #10 C3 10 3 2 1 115.222 111.721 3.501 0.273 1.042
O3 C7 #11 N2 7 3 10 0 123.234 127.152 -3.918 0.314 0.907
O3 C7 #11 C6 7 3 2 1 118.593 122.623 -4.030 0.343 0.936
N2 C7 #11 C6 10 3 2 1 118.097 111.721 6.376 0.887 1.042
N2 C8 #12 H81 10 1 5 0 108.596 107.646 0.950 0.015 0.740
N2 C8 #12 H82 10 1 5 0 112.341 107.646 4.695 0.346 0.740
N2 C8 #12 H83 10 1 5 0 108.974 107.646 1.328 0.028 0.740
H81 C8 #12 H82 5 1 5 0 108.736 108.836 -0.100 0.000 0.516
H81 C8 #12 H83 5 1 5 0 109.479 108.836 0.643 0.005 0.516
H82 C8 #12 H83 5 1 5 0 108.683 108.836 -0.153 0.000 0.516
N2 C9 #13 H91 10 1 5 0 112.216 107.646 4.570 0.328 0.740
N2 C9 #13 H92 10 1 5 0 108.727 107.646 1.081 0.019 0.740
N2 C9 #13 H93 10 1 5 0 109.021 107.646 1.375 0.030 0.740
H91 C9 #13 H92 5 1 5 0 109.542 108.836 0.706 0.006 0.516
H91 C9 #13 H93 5 1 5 0 108.013 108.836 -0.823 0.008 0.516
H92 C9 #13 H93 5 1 5 0 109.282 108.836 0.446 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 8.5233
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 10 6 21 0 101.524 1.836 0.001 0.002 0.419
H1 O1 #1 N1 21 6 10 0 101.524 1.836 0.008 0.006 0.158
O1 N1 #4 C6 6 10 2 0 117.795 6.186 0.001 0.006 0.300
C6 N1 #4 O1 2 10 6 0 117.795 6.186 0.011 0.053 0.300
O1 N1 #4 C2 6 10 3 0 117.130 6.997 0.001 0.011 0.513
C2 N1 #4 O1 3 10 6 0 117.130 6.997 0.008 0.074 0.497
C6 N1 #4 C2 2 10 3 0 124.839 4.136 0.011 0.035 0.300
C2 N1 #4 C6 3 10 2 0 124.839 4.136 0.008 0.026 0.300
C7 N2 #5 C8 3 10 1 0 118.431 -1.169 0.021 -0.021 0.340
C8 N2 #5 C7 1 10 3 0 118.431 -1.169 0.017 0.001 -0.021
C7 N2 #5 C9 3 10 1 0 124.871 5.271 0.021 0.095 0.340
C9 N2 #5 C7 1 10 3 0 124.871 5.271 0.020 -0.006 -0.021
C8 N2 #5 C9 1 10 1 0 115.952 -1.957 0.017 -0.005 0.063
C9 N2 #5 C8 1 10 1 0 115.952 -1.957 0.020 -0.006 0.063
N1 C6 #6 C5 10 2 2 0 119.492 -1.336 0.011 -0.011 0.300
C5 C6 #6 N1 2 2 10 0 119.492 -1.336 0.011 -0.011 0.300
N1 C6 #6 C7 10 2 3 1 122.674 6.976 0.011 0.059 0.300
C7 C6 #6 N1 3 2 10 1 122.674 6.976 0.023 0.120 0.300
C5 C6 #6 C7 2 2 3 2 117.812 6.515 0.011 0.029 0.155
C7 C6 #6 C5 3 2 2 2 117.812 6.515 0.023 0.042 0.112
C6 C5 #7 C4 2 2 2 1 119.821 -1.729 0.011 -0.011 0.219
C4 C5 #7 C6 2 2 2 1 119.821 -1.729 0.017 -0.019 0.250
C6 C5 #7 H3 2 2 5 0 121.514 0.510 0.011 0.003 0.207
H3 C5 #7 C6 5 2 2 0 121.514 0.510 0.003 0.001 0.157
C4 C5 #7 H3 2 2 5 1 118.661 0.219 0.017 0.003 0.267
H3 C5 #7 C4 5 2 2 1 118.661 0.219 0.003 0.000 0.159
C5 C4 #8 C3 2 2 2 1 120.921 -0.629 0.017 -0.007 0.250
C3 C4 #8 C5 2 2 2 1 120.921 -0.629 0.009 -0.003 0.219
C5 C4 #8 H4 2 2 5 1 118.112 -0.330 0.017 -0.004 0.267
H4 C4 #8 C5 5 2 2 1 118.112 -0.330 0.003 0.000 0.159
C3 C4 #8 H4 2 2 5 0 120.964 -0.040 0.009 0.000 0.207
H4 C4 #8 C3 5 2 2 0 120.964 -0.040 0.003 0.000 0.157
C4 C3 #9 C2 2 2 3 2 119.649 8.352 0.009 0.028 0.155
C2 C3 #9 C4 3 2 2 2 119.649 8.352 0.021 0.049 0.112
C4 C3 #9 H5 2 2 5 0 123.264 2.260 0.009 0.010 0.207
H5 C3 #9 C4 5 2 2 0 123.264 2.260 -0.001 -0.001 0.157
C2 C3 #9 H5 3 2 5 1 117.084 -0.207 0.021 -0.003 0.264
H5 C3 #9 C2 5 2 3 1 117.084 -0.207 -0.001 0.000 0.156
O2 C2 #10 N1 7 3 10 0 123.646 -3.506 0.006 -0.043 0.771
N1 C2 #10 O2 10 3 7 0 123.646 -3.506 0.008 -0.026 0.353
O2 C2 #10 C3 7 3 2 1 121.131 -1.492 0.006 -0.019 0.794
C3 C2 #10 O2 2 3 7 1 121.131 -1.492 0.021 -0.017 0.214
N1 C2 #10 C3 10 3 2 1 115.222 3.501 0.008 0.045 0.600
C3 C2 #10 N1 2 3 10 1 115.222 3.501 0.021 0.054 0.298
O3 C7 #11 N2 7 3 10 0 123.234 -3.918 0.010 -0.077 0.771
N2 C7 #11 O3 10 3 7 0 123.234 -3.918 0.021 -0.073 0.353
O3 C7 #11 C6 7 3 2 1 118.593 -4.030 0.010 -0.081 0.794
C6 C7 #11 O3 2 3 7 1 118.593 -4.030 0.023 -0.050 0.214
N2 C7 #11 C6 10 3 2 1 118.097 6.376 0.021 0.202 0.600
C6 C7 #11 N2 2 3 10 1 118.097 6.376 0.023 0.109 0.298
N2 C8 #12 H81 10 1 5 0 108.596 0.950 0.017 0.010 0.261
H81 C8 #12 N2 5 1 10 0 108.596 0.950 0.001 0.000 0.043
N2 C8 #12 H82 10 1 5 0 112.341 4.695 0.017 0.051 0.261
H82 C8 #12 N2 5 1 10 0 112.341 4.695 0.000 0.000 0.043
N2 C8 #12 H83 10 1 5 0 108.974 1.328 0.017 0.014 0.261
H83 C8 #12 N2 5 1 10 0 108.974 1.328 0.001 0.000 0.043
H81 C8 #12 H82 5 1 5 0 108.736 -0.100 0.001 0.000 0.115
H82 C8 #12 H81 5 1 5 0 108.736 -0.100 0.000 0.000 0.115
H81 C8 #12 H83 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H83 C8 #12 H81 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H82 C8 #12 H83 5 1 5 0 108.683 -0.153 0.000 0.000 0.115
H83 C8 #12 H82 5 1 5 0 108.683 -0.153 0.001 0.000 0.115
N2 C9 #13 H91 10 1 5 0 112.216 4.570 0.020 0.060 0.261
H91 C9 #13 N2 5 1 10 0 112.216 4.570 -0.002 -0.001 0.043
N2 C9 #13 H92 10 1 5 0 108.727 1.081 0.020 0.014 0.261
H92 C9 #13 N2 5 1 10 0 108.727 1.081 0.001 0.000 0.043
N2 C9 #13 H93 10 1 5 0 109.021 1.375 0.020 0.018 0.261
H93 C9 #13 N2 5 1 10 0 109.021 1.375 0.001 0.000 0.043
H91 C9 #13 H92 5 1 5 0 109.542 0.706 -0.002 0.000 0.115
H92 C9 #13 H91 5 1 5 0 109.542 0.706 0.001 0.000 0.115
H91 C9 #13 H93 5 1 5 0 108.013 -0.823 -0.002 0.000 0.115
H93 C9 #13 H91 5 1 5 0 108.013 -0.823 0.001 0.000 0.115
H92 C9 #13 H93 5 1 5 0 109.282 0.446 0.001 0.000 0.115
H93 C9 #13 H92 5 1 5 0 109.282 0.446 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7381
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 C6 C2 #10 6 10 2 3 -4.729 -0.010 -0.020
O1 N1 C2 C6 #6 6 10 3 2 4.701 -0.010 -0.020
C6 N1 C2 O1 #1 2 10 3 6 -5.098 -0.011 -0.020
C7 N2 C8 C9 #13 3 10 1 1 8.449 -0.031 -0.020
C7 N2 C9 C8 #12 3 10 1 1 -9.060 -0.036 -0.020
C8 N2 C9 C7 #11 1 10 1 3 8.261 -0.030 -0.020
N1 C6 C5 C7 #11 10 2 2 3 1.465 0.001 0.020
N1 C6 C7 C5 #7 10 2 3 2 -1.515 0.001 0.020
C5 C6 C7 N1 #4 2 2 3 10 1.442 0.001 0.020
C6 C5 C4 H3 #14 2 2 2 5 0.569 0.000 0.013
C6 C5 H3 C4 #8 2 2 5 2 -0.579 0.000 0.013
C4 C5 H3 C6 #6 2 2 5 2 0.563 0.000 0.013
C5 C4 C3 H4 #15 2 2 2 5 0.495 0.000 0.013
C5 C4 H4 C3 #9 2 2 5 2 -0.482 0.000 0.013
C3 C4 H4 C5 #7 2 2 5 2 0.495 0.000 0.013
C4 C3 C2 H5 #16 2 2 3 5 0.562 0.000 0.012
C4 C3 H5 C2 #10 2 2 5 3 -0.584 0.000 0.012
C2 C3 H5 C4 #8 3 2 5 2 0.548 0.000 0.012
O2 C2 N1 C3 #9 7 3 10 2 -0.254 0.000 0.116
O2 C2 C3 N1 #4 7 3 2 10 0.247 0.000 0.116
N1 C2 C3 O2 #2 10 3 2 7 -0.234 0.000 0.116
O3 C7 N2 C6 #6 7 3 10 2 -2.862 0.021 0.116
O3 C7 C6 N2 #5 7 3 2 10 2.726 0.019 0.116
N2 C7 C6 O3 #3 10 3 2 7 -2.713 0.019 0.116
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0656
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #4 C6 #6 C5 6 10 2 2 0 175.531 0.036 0.000 6.000 0.000
O1 N1 #4 C6 #6 C7 6 10 2 3 2 -2.728 0.014 0.000 6.000 0.000
O1 N1 #4 C2 #10 O2 6 10 3 7 0 2.765 0.677 1.107 8.631 -0.452
O1 N1 #4 C2 #10 C3 6 10 3 2 2 -176.954 0.017 0.000 6.000 0.000
O2 C2 #10 N1 #4 C6 7 3 10 2 0 177.035 0.016 0.000 6.000 0.000
O2 C2 #10 C3 #9 C4 7 3 2 2 1 -177.746 0.003 0.362 1.978 0.000
O2 C2 #10 C3 #9 H5 7 3 2 5 1 1.623 0.002 0.000 2.046 0.000
O3 C7 #11 N2 #5 C8 7 3 10 1 0 -10.943 -0.225 -0.319 6.294 -0.147
O3 C7 #11 N2 #5 C9 7 3 10 1 0 179.372 0.001 -0.319 6.294 -0.147
O3 C7 #11 C6 #6 N1 7 3 2 10 1 114.922 2.056 0.000 2.500 0.000
O3 C7 #11 C6 #6 C5 7 3 2 2 1 -63.365 1.843 0.362 1.978 0.000
N1 C6 #6 C5 #7 C4 10 2 2 2 0 0.894 0.003 0.000 12.000 0.000
N1 C6 #6 C5 #7 H3 10 2 2 5 0 -178.439 0.009 0.000 12.000 0.000
N1 C6 #6 C7 #11 N2 10 2 3 10 1 -68.169 2.154 0.000 2.500 0.000
N1 C2 #10 C3 #9 C4 10 3 2 2 1 1.981 0.476 0.095 1.583 0.380
N1 C2 #10 C3 #9 H5 10 3 2 5 1 -178.650 0.001 0.000 1.395 0.227
N2 C7 #11 C6 #6 C5 10 3 2 2 1 113.544 1.728 0.095 1.583 0.380
C6 N1 #4 O1 #1 H1 2 10 6 21 0 -169.029 -0.051 1.200 0.500 -1.000
C6 N1 #4 C2 #10 C3 2 10 3 2 2 -2.684 0.013 0.000 6.000 0.000
C6 C5 #7 C4 #8 C3 2 2 2 2 1 -1.469 0.971 0.094 1.621 0.877
C6 C5 #7 C4 #8 H4 2 2 2 5 1 179.092 0.000 0.317 1.421 -0.870
C6 C7 #11 N2 #5 C8 2 3 10 1 2 172.301 0.108 0.000 6.000 0.000
C6 C7 #11 N2 #5 C9 2 3 10 1 2 2.617 0.013 0.000 6.000 0.000
C5 C6 #6 N1 #4 C2 2 2 10 3 0 1.296 0.003 0.000 6.000 0.000
C5 C4 #8 C3 #9 C2 2 2 2 3 0 -0.036 0.000 0.000 12.000 0.000
C5 C4 #8 C3 #9 H5 2 2 2 5 0 -179.364 0.001 0.000 12.000 0.000
C4 C5 #7 C6 #6 C7 2 2 2 3 0 179.237 0.002 0.000 12.000 0.000
C3 C4 #8 C5 #7 H3 2 2 2 5 1 177.882 -0.001 0.317 1.421 -0.870
C2 N1 #4 O1 #1 H1 3 10 6 21 0 5.656 -0.610 0.529 0.000 -1.163
C2 N1 #4 C6 #6 C7 3 10 2 3 2 -176.963 0.017 0.000 6.000 0.000
C2 C3 #9 C4 #8 H4 3 2 2 5 0 179.386 0.001 0.000 12.000 0.000
C7 N2 #5 C8 #12 H81 3 10 1 5 0 -108.193 0.527 -2.099 1.363 0.021
C7 N2 #5 C8 #12 H82 3 10 1 5 0 12.117 -1.997 -2.099 1.363 0.021
C7 N2 #5 C8 #12 H83 3 10 1 5 0 132.616 0.418 -2.099 1.363 0.021
C7 N2 #5 C9 #13 H91 3 10 1 5 0 -23.862 -1.772 -2.099 1.363 0.021
C7 N2 #5 C9 #13 H92 3 10 1 5 0 97.468 0.441 -2.099 1.363 0.021
C7 N2 #5 C9 #13 H93 3 10 1 5 0 -143.475 0.291 -2.099 1.363 0.021
C7 C6 #6 C5 #7 H3 3 2 2 5 0 -0.095 0.000 0.000 12.000 0.000
C8 N2 #5 C9 #13 H91 1 10 1 5 0 166.224 0.097 0.000 0.000 0.779
C8 N2 #5 C9 #13 H92 1 10 1 5 0 -72.445 0.080 0.000 0.000 0.779
C8 N2 #5 C9 #13 H93 1 10 1 5 0 46.612 0.092 0.000 0.000 0.779
C9 N2 #5 C8 #12 H81 1 10 1 5 0 62.403 0.003 0.000 0.000 0.779
C9 N2 #5 C8 #12 H82 1 10 1 5 0 -177.287 0.004 0.000 0.000 0.779
C9 N2 #5 C8 #12 H83 1 10 1 5 0 -56.788 0.005 0.000 0.000 0.779
H3 C5 #7 C4 #8 H4 5 2 2 5 1 -1.556 -0.405 -0.406 1.767 0.000
H4 C4 #8 C3 #9 H5 5 2 2 5 0 0.058 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.0629
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
29.166 22.980 47.286 -24.306 0.980 5.206
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.712 0.839 1.673 -0.834 22.382 3.526 0.076
O3 #3 O1 #1 3.666 -0.072 0.046 -0.118 22.186 3.526 0.076
N1 #4 O3 #3 3.395 -0.035 0.217 -0.253 5.502 3.717 0.070
N2 #5 O1 #1 3.155 0.139 0.571 -0.431 29.788 3.742 0.071
N2 #5 N1 #4 3.181 0.286 0.819 -0.533 6.793 3.890 0.072
C6 #6 O2 #2 3.564 -0.027 0.198 -0.225 -4.848 3.916 0.061
C5 #7 O1 #1 3.619 -0.037 0.180 -0.217 4.435 3.936 0.063
C5 #7 O2 #2 4.050 -0.058 0.039 -0.098 6.924 3.916 0.061
C5 #7 O3 #3 2.960 0.853 1.599 -0.745 7.074 3.916 0.061
C5 #7 N2 #5 3.431 0.121 0.524 -0.403 7.086 4.055 0.068
C4 #8 O1 #1 4.150 -0.057 0.032 -0.089 5.164 3.936 0.063
C4 #8 O2 #2 3.562 -0.027 0.199 -0.226 5.896 3.916 0.061
C4 #8 O3 #3 4.328 -0.047 0.017 -0.063 6.485 3.916 0.061
C4 #8 N1 #4 2.741 3.454 5.151 -1.697 1.787 4.055 0.068
C3 #9 O1 #1 3.718 -0.053 0.129 -0.182 3.904 3.936 0.063
C3 #9 C6 #6 2.806 3.814 5.621 -1.807 -1.459 4.193 0.068
C2 #10 N2 #5 4.491 -0.046 0.013 -0.059 -29.721 3.938 0.070
C2 #10 C5 #7 2.822 2.790 4.268 -1.478 -8.006 4.095 0.067
C7 #11 O1 #1 2.837 1.107 1.996 -0.889 -23.128 3.799 0.067
C7 #11 C4 #8 3.774 -0.042 0.186 -0.228 -6.014 4.095 0.067
C7 #11 C3 #9 4.295 -0.062 0.036 -0.098 -6.379 4.095 0.067
C7 #11 C2 #10 3.805 -0.062 0.121 -0.183 24.483 3.984 0.068
C8 #12 O1 #1 4.200 -0.050 0.017 -0.067 -10.212 3.771 0.068
C8 #12 O3 #3 2.777 1.210 2.136 -0.926 -15.072 3.747 0.067
C8 #12 N1 #4 4.496 -0.045 0.011 -0.056 -2.927 3.914 0.070
C8 #12 C6 #6 3.800 -0.050 0.160 -0.210 2.396 4.075 0.067
C9 #13 O1 #1 3.156 0.162 0.594 -0.432 -13.538 3.771 0.068
C9 #13 O3 #3 3.653 -0.065 0.092 -0.157 -11.504 3.747 0.067
C9 #13 N1 #4 3.221 0.244 0.740 -0.496 -4.068 3.914 0.070
C9 #13 C6 #6 2.928 1.759 2.888 -1.128 3.098 4.075 0.067
C9 #13 C5 #7 3.841 -0.055 0.140 -0.196 -3.841 4.075 0.067
C9 #13 C2 #10 4.323 -0.055 0.022 -0.076 14.028 3.961 0.068
H3 #14 O3 #3 2.874 0.014 0.185 -0.171 -9.710 3.280 0.036
H3 #14 N1 #4 3.346 -0.024 0.066 -0.090 -1.468 3.563 0.030
H3 #14 N2 #5 3.607 -0.029 0.025 -0.055 -8.992 3.563 0.030
H3 #14 C3 #9 3.390 -0.003 0.099 -0.102 -1.473 3.793 0.025
H3 #14 C2 #10 3.908 -0.023 0.011 -0.034 7.747 3.633 0.027
H3 #14 C7 #11 2.637 0.643 1.079 -0.436 8.558 3.633 0.027
H4 #15 N1 #4 3.826 -0.025 0.012 -0.037 -1.716 3.563 0.030
H4 #15 C6 #6 3.379 -0.001 0.103 -0.104 1.345 3.793 0.025
H4 #15 C2 #10 3.450 -0.024 0.053 -0.077 6.571 3.633 0.027
H4 #15 H3 #14 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H5 #16 O2 #2 2.618 0.224 0.536 -0.312 -7.981 3.280 0.036
H5 #16 N1 #4 3.388 -0.026 0.056 -0.083 -1.451 3.563 0.030
H5 #16 C6 #6 3.887 -0.024 0.018 -0.042 1.561 3.793 0.025
H5 #16 C5 #7 3.433 -0.009 0.085 -0.094 -1.609 3.793 0.025
H5 #16 H4 #15 2.494 0.047 0.181 -0.134 2.203 2.970 0.022
H1 #17 O2 #2 2.121 0.013 0.109 -0.095 -34.874 2.443 0.019
H1 #17 C6 #6 3.121 -0.017 0.093 -0.110 3.877 3.403 0.031
H1 #17 C2 #10 2.253 1.497 2.263 -0.765 26.624 3.299 0.033
H81 #18 O3 #3 3.444 -0.033 0.019 -0.053 0.000 3.280 0.036
H81 #18 C7 #11 3.071 0.051 0.214 -0.164 0.000 3.633 0.027
H81 #18 C9 #13 2.735 0.367 0.699 -0.333 0.000 3.599 0.028
H82 #19 O3 #3 2.359 0.947 1.557 -0.610 0.000 3.280 0.036
H82 #19 C6 #6 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025
H82 #19 C7 #11 2.550 0.945 1.485 -0.540 0.000 3.633 0.027
H82 #19 C9 #13 3.414 -0.025 0.055 -0.079 0.000 3.599 0.028
H83 #20 O3 #3 3.595 -0.029 0.011 -0.040 0.000 3.280 0.036
H83 #20 C7 #11 3.222 0.002 0.122 -0.120 0.000 3.633 0.027
H83 #20 C9 #13 2.698 0.439 0.802 -0.362 0.000 3.599 0.028
H91 #21 O1 #1 3.076 -0.024 0.094 -0.117 0.000 3.325 0.035
H91 #21 N1 #4 2.750 0.312 0.631 -0.319 0.000 3.563 0.030
H91 #21 C6 #6 2.540 1.371 2.023 -0.652 0.000 3.793 0.025
H91 #21 C5 #7 3.241 0.032 0.169 -0.137 0.000 3.793 0.025
H91 #21 C4 #8 4.001 -0.022 0.012 -0.035 0.000 3.793 0.025
H91 #21 C2 #10 3.620 -0.027 0.029 -0.056 0.000 3.633 0.027
H91 #21 C7 #11 2.703 0.474 0.847 -0.372 0.000 3.633 0.027
H91 #21 C8 #12 3.400 -0.024 0.057 -0.081 0.000 3.599 0.028
H92 #22 O1 #1 2.799 0.072 0.288 -0.216 0.000 3.325 0.035
H92 #22 N1 #4 3.308 -0.021 0.076 -0.097 0.000 3.563 0.030
H92 #22 C6 #6 3.415 -0.006 0.091 -0.097 0.000 3.793 0.025
H92 #22 C7 #11 3.074 0.049 0.212 -0.163 0.000 3.633 0.027
H92 #22 C8 #12 2.816 0.240 0.515 -0.276 0.000 3.599 0.028
H92 #22 H81 #18 2.644 0.000 0.092 -0.092 0.000 2.970 0.022
H93 #23 C6 #6 3.863 -0.024 0.019 -0.044 0.000 3.793 0.025
H93 #23 C7 #11 3.326 -0.015 0.083 -0.098 0.000 3.633 0.027
H93 #23 C8 #12 2.629 0.608 1.036 -0.428 0.000 3.599 0.028
H93 #23 H81 #18 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022
H93 #23 H83 #20 2.398 0.108 0.281 -0.173 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,5-DICHLORO-2,5-DIMETHYL-2,5-DISILAHEXANE (AT 150 DEG.K) 981051409
New Structure Name/Conformational Index: DAHNAB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI CL1 #2 CL C1 #3 CR C2 #4 CR
C3 #5 CR H11 #6 HC H12 #7 HC H13 #8 HC
H21 #9 HC H22 #10 HC H31 #11 HC H32 #12 HC
H33 #13 HC C2A #14 CR SI1A #15 SI H21A #16 HC
H22A #17 HC CL1A #18 CL C1A #19 CR C3A #20 CR
H11A #21 HC H12A #22 HC H13A #23 HC H31A #24 HC
H32A #25 HC H33A #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 CL1 #2 12 C1 #3 1 C2 #4 1
C3 #5 1 H11 #6 5 H12 #7 5 H13 #8 5
H21 #9 5 H22 #10 5 H31 #11 5 H32 #12 5
H33 #13 5 C2A #14 1 SI1A #15 19 H21A #16 5
H22A #17 5 CL1A #18 12 C1A #19 1 C3A #20 1
H11A #21 5 H12A #22 5 H13A #23 5 H31A #24 5
H32A #25 5 H33A #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000
H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000
H33 #13 0.000 C2A #14 0.000 SI1A #15 0.000 H21A #16 0.000
H22A #17 0.000 CL1A #18 0.000 C1A #19 0.000 C3A #20 0.000
H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000
H32A #25 0.000 H33A #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.612 CL1 #2 -0.370 C1 #3 -0.081 C2 #4 -0.081
C3 #5 -0.081 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000
H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000
H33 #13 0.000 C2A #14 -0.081 SI1A #15 0.612 H21A #16 0.000
H22A #17 0.000 CL1A #18 -0.370 C1A #19 -0.081 C3A #20 -0.081
H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000
H32A #25 0.000 H33A #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 1.89670
Bond Stretching 2.38092
Angle Bending 2.86452
Out-of-Plane Bending 0.00000
Stretch-Bend -3.07598
Bond Torsion
Rotatable Bonds -1.75934
Ring Bonds 0.00000
Total Torsion -1.75934
Nonbonded
vdW Repulsion 13.53040
vdW Attraction -12.78892
Net vdW 0.74148
Electrostatic 0.74509
RMS gradient = 2.03E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 CL1 #2 19 12 0 2.058 2.050 0.008 0.012 2.838
SI1 #1 C1 #3 19 1 0 1.859 1.830 0.029 0.169 2.866
SI1 #1 C2 #4 19 1 0 1.893 1.830 0.063 0.729 2.866
SI1 #1 C3 #5 19 1 0 1.857 1.830 0.027 0.146 2.866
C1 #3 H11 #6 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #3 H12 #7 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #3 H13 #8 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #4 H21 #9 1 5 0 1.097 1.093 0.004 0.005 4.766
C2 #4 H22 #10 1 5 0 1.097 1.093 0.004 0.006 4.766
C2 #4 C2A #14 1 1 0 1.537 1.508 0.029 0.240 4.258
C3 #5 H31 #11 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #5 H32 #12 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H33 #13 1 5 0 1.094 1.093 0.001 0.001 4.766
C2A #14 SI1A #15 1 19 0 1.893 1.830 0.063 0.729 2.866
C2A #14 H21A #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C2A #14 H22A #17 1 5 0 1.097 1.093 0.004 0.005 4.766
SI1A #15 CL1A #18 19 12 0 2.058 2.050 0.008 0.012 2.838
SI1A #15 C1A #19 19 1 0 1.860 1.830 0.030 0.169 2.866
SI1A #15 C3A #20 19 1 0 1.857 1.830 0.027 0.146 2.866
C1A #19 H11A #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C1A #19 H12A #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C1A #19 H13A #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C3A #20 H31A #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C3A #20 H32A #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C3A #20 H33A #26 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.3809
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 SI1 #1 C1 12 19 1 0 108.018 108.947 -0.929 0.014 0.729
CL1 SI1 #1 C2 12 19 1 0 107.722 108.947 -1.225 0.024 0.729
CL1 SI1 #1 C3 12 19 1 0 108.333 108.947 -0.614 0.006 0.729
C1 SI1 #1 C2 1 19 1 0 110.247 113.339 -3.092 0.132 0.616
C1 SI1 #1 C3 1 19 1 0 111.259 113.339 -2.079 0.059 0.616
C2 SI1 #1 C3 1 19 1 0 111.123 113.339 -2.216 0.067 0.616
SI1 C1 #3 H11 19 1 5 0 111.100 113.195 -2.095 0.044 0.450
SI1 C1 #3 H12 19 1 5 0 111.093 113.195 -2.102 0.044 0.450
SI1 C1 #3 H13 19 1 5 0 110.856 113.195 -2.339 0.055 0.450
H11 C1 #3 H12 5 1 5 0 107.950 108.836 -0.886 0.009 0.516
H11 C1 #3 H13 5 1 5 0 107.854 108.836 -0.982 0.011 0.516
H12 C1 #3 H13 5 1 5 0 107.845 108.836 -0.991 0.011 0.516
SI1 C2 #4 H21 19 1 5 0 107.179 113.195 -6.016 0.372 0.450
SI1 C2 #4 H22 19 1 5 0 107.526 113.195 -5.669 0.330 0.450
SI1 C2 #4 C2A 19 1 1 0 115.681 115.436 0.245 0.001 0.755
H21 C2 #4 H22 5 1 5 0 106.452 108.836 -2.384 0.065 0.516
H21 C2 #4 C2A 5 1 1 0 109.776 110.549 -0.773 0.008 0.636
H22 C2 #4 C2A 5 1 1 0 109.801 110.549 -0.748 0.008 0.636
SI1 C3 #5 H31 19 1 5 0 111.294 113.195 -1.901 0.036 0.450
SI1 C3 #5 H32 19 1 5 0 110.879 113.195 -2.316 0.054 0.450
SI1 C3 #5 H33 19 1 5 0 111.059 113.195 -2.136 0.046 0.450
H31 C3 #5 H32 5 1 5 0 107.828 108.836 -1.008 0.012 0.516
H31 C3 #5 H33 5 1 5 0 107.819 108.836 -1.017 0.012 0.516
H32 C3 #5 H33 5 1 5 0 107.808 108.836 -1.028 0.012 0.516
C2 C2A #14 SI1A 1 1 19 0 115.683 115.436 0.247 0.001 0.755
C2 C2A #14 H21A 1 1 5 0 109.776 110.549 -0.773 0.008 0.636
C2 C2A #14 H22A 1 1 5 0 109.806 110.549 -0.743 0.008 0.636
SI1A C2A #14 H21A 19 1 5 0 107.177 113.195 -6.018 0.372 0.450
SI1A C2A #14 H22A 19 1 5 0 107.523 113.195 -5.672 0.330 0.450
H21A C2A #14 H22A 5 1 5 0 106.449 108.836 -2.387 0.066 0.516
C2A SI1A #15 CL1A 1 19 12 0 107.721 108.947 -1.226 0.024 0.729
C2A SI1A #15 C1A 1 19 1 0 110.250 113.339 -3.089 0.132 0.616
C2A SI1A #15 C3A 1 19 1 0 111.124 113.339 -2.215 0.067 0.616
CL1A SI1A #15 C1A 12 19 1 0 108.018 108.947 -0.929 0.014 0.729
CL1A SI1A #15 C3A 12 19 1 0 108.330 108.947 -0.617 0.006 0.729
C1A SI1A #15 C3A 1 19 1 0 111.260 113.339 -2.079 0.059 0.616
SI1A C1A #19 H11A 19 1 5 0 111.095 113.195 -2.100 0.044 0.450
SI1A C1A #19 H12A 19 1 5 0 111.091 113.195 -2.104 0.044 0.450
SI1A C1A #19 H13A 19 1 5 0 110.847 113.195 -2.348 0.055 0.450
H11A C1A #19 H12A 5 1 5 0 107.957 108.836 -0.879 0.009 0.516
H11A C1A #19 H13A 5 1 5 0 107.862 108.836 -0.974 0.011 0.516
H12A C1A #19 H13A 5 1 5 0 107.846 108.836 -0.990 0.011 0.516
SI1A C3A #20 H31A 19 1 5 0 111.291 113.195 -1.904 0.036 0.450
SI1A C3A #20 H32A 19 1 5 0 110.880 113.195 -2.315 0.054 0.450
SI1A C3A #20 H33A 19 1 5 0 111.058 113.195 -2.137 0.046 0.450
H31A C3A #20 H32A 5 1 5 0 107.829 108.836 -1.007 0.012 0.516
H31A C3A #20 H33A 5 1 5 0 107.814 108.836 -1.022 0.012 0.516
H32A C3A #20 H33A 5 1 5 0 107.815 108.836 -1.021 0.012 0.516
TOTAL ANGLE STRAIN ENERGY = 2.8645
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 SI1 #1 C1 12 19 1 0 108.018 -0.929 0.008 -0.004 0.250
C1 SI1 #1 CL1 1 19 12 0 108.018 -0.929 0.029 -0.017 0.250
CL1 SI1 #1 C2 12 19 1 0 107.722 -1.225 0.008 -0.006 0.250
C2 SI1 #1 CL1 1 19 12 0 107.722 -1.225 0.063 -0.049 0.250
CL1 SI1 #1 C3 12 19 1 0 108.333 -0.614 0.008 -0.003 0.250
C3 SI1 #1 CL1 1 19 12 0 108.333 -0.614 0.027 -0.011 0.250
C1 SI1 #1 C2 1 19 1 0 110.247 -3.092 0.029 -0.069 0.300
C2 SI1 #1 C1 1 19 1 0 110.247 -3.092 0.063 -0.147 0.300
C1 SI1 #1 C3 1 19 1 0 111.259 -2.079 0.029 -0.046 0.300
C3 SI1 #1 C1 1 19 1 0 111.259 -2.079 0.027 -0.043 0.300
C2 SI1 #1 C3 1 19 1 0 111.123 -2.216 0.063 -0.106 0.300
C3 SI1 #1 C2 1 19 1 0 111.123 -2.216 0.027 -0.046 0.300
SI1 C1 #3 H11 19 1 5 0 111.100 -2.095 0.029 -0.054 0.350
H11 C1 #3 SI1 5 1 19 0 111.100 -2.095 0.001 0.000 0.050
SI1 C1 #3 H12 19 1 5 0 111.093 -2.102 0.029 -0.054 0.350
H12 C1 #3 SI1 5 1 19 0 111.093 -2.102 0.001 0.000 0.050
SI1 C1 #3 H13 19 1 5 0 110.856 -2.339 0.029 -0.061 0.350
H13 C1 #3 SI1 5 1 19 0 110.856 -2.339 0.001 0.000 0.050
H11 C1 #3 H12 5 1 5 0 107.950 -0.886 0.001 0.000 0.115
H12 C1 #3 H11 5 1 5 0 107.950 -0.886 0.001 0.000 0.115
H11 C1 #3 H13 5 1 5 0 107.854 -0.982 0.001 0.000 0.115
H13 C1 #3 H11 5 1 5 0 107.854 -0.982 0.001 0.000 0.115
H12 C1 #3 H13 5 1 5 0 107.845 -0.991 0.001 0.000 0.115
H13 C1 #3 H12 5 1 5 0 107.845 -0.991 0.001 0.000 0.115
SI1 C2 #4 H21 19 1 5 0 107.179 -6.016 0.063 -0.335 0.350
H21 C2 #4 SI1 5 1 19 0 107.179 -6.016 0.004 -0.003 0.050
SI1 C2 #4 H22 19 1 5 0 107.526 -5.669 0.063 -0.315 0.350
H22 C2 #4 SI1 5 1 19 0 107.526 -5.669 0.004 -0.003 0.050
SI1 C2 #4 C2A 19 1 1 0 115.681 0.245 0.063 0.019 0.500
C2A C2 #4 SI1 1 1 19 0 115.681 0.245 0.029 0.005 0.300
H21 C2 #4 H22 5 1 5 0 106.452 -2.384 0.004 -0.003 0.115
H22 C2 #4 H21 5 1 5 0 106.452 -2.384 0.004 -0.003 0.115
H21 C2 #4 C2A 5 1 1 0 109.776 -0.773 0.004 -0.001 0.070
C2A C2 #4 H21 1 1 5 0 109.776 -0.773 0.029 -0.013 0.227
H22 C2 #4 C2A 5 1 1 0 109.801 -0.748 0.004 -0.001 0.070
C2A C2 #4 H22 1 1 5 0 109.801 -0.748 0.029 -0.012 0.227
SI1 C3 #5 H31 19 1 5 0 111.294 -1.901 0.027 -0.046 0.350
H31 C3 #5 SI1 5 1 19 0 111.294 -1.901 0.001 0.000 0.050
SI1 C3 #5 H32 19 1 5 0 110.879 -2.316 0.027 -0.056 0.350
H32 C3 #5 SI1 5 1 19 0 110.879 -2.316 0.001 0.000 0.050
SI1 C3 #5 H33 19 1 5 0 111.059 -2.136 0.027 -0.051 0.350
H33 C3 #5 SI1 5 1 19 0 111.059 -2.136 0.001 0.000 0.050
H31 C3 #5 H32 5 1 5 0 107.828 -1.008 0.001 0.000 0.115
H32 C3 #5 H31 5 1 5 0 107.828 -1.008 0.001 0.000 0.115
H31 C3 #5 H33 5 1 5 0 107.819 -1.017 0.001 0.000 0.115
H33 C3 #5 H31 5 1 5 0 107.819 -1.017 0.001 0.000 0.115
H32 C3 #5 H33 5 1 5 0 107.808 -1.028 0.001 0.000 0.115
H33 C3 #5 H32 5 1 5 0 107.808 -1.028 0.001 0.000 0.115
C2 C2A #14 SI1A 1 1 19 0 115.683 0.247 0.029 0.005 0.300
SI1A C2A #14 C2 19 1 1 0 115.683 0.247 0.063 0.020 0.500
C2 C2A #14 H21A 1 1 5 0 109.776 -0.773 0.029 -0.013 0.227
H21A C2A #14 C2 5 1 1 0 109.776 -0.773 0.004 -0.001 0.070
C2 C2A #14 H22A 1 1 5 0 109.806 -0.743 0.029 -0.012 0.227
H22A C2A #14 C2 5 1 1 0 109.806 -0.743 0.004 -0.001 0.070
SI1A C2A #14 H21A 19 1 5 0 107.177 -6.018 0.063 -0.335 0.350
H21A C2A #14 SI1A 5 1 19 0 107.177 -6.018 0.004 -0.003 0.050
SI1A C2A #14 H22A 19 1 5 0 107.523 -5.672 0.063 -0.316 0.350
H22A C2A #14 SI1A 5 1 19 0 107.523 -5.672 0.004 -0.003 0.050
H21A C2A #14 H22A 5 1 5 0 106.449 -2.387 0.004 -0.003 0.115
H22A C2A #14 H21A 5 1 5 0 106.449 -2.387 0.004 -0.003 0.115
C2A SI1A #15 CL1A 1 19 12 0 107.721 -1.226 0.063 -0.049 0.250
CL1A SI1A #15 C2A 12 19 1 0 107.721 -1.226 0.008 -0.006 0.250
C2A SI1A #15 C1A 1 19 1 0 110.250 -3.089 0.063 -0.147 0.300
C1A SI1A #15 C2A 1 19 1 0 110.250 -3.089 0.030 -0.069 0.300
C2A SI1A #15 C3A 1 19 1 0 111.124 -2.215 0.063 -0.106 0.300
C3A SI1A #15 C2A 1 19 1 0 111.124 -2.215 0.027 -0.046 0.300
CL1A SI1A #15 C1A 12 19 1 0 108.018 -0.929 0.008 -0.004 0.250
C1A SI1A #15 CL1A 1 19 12 0 108.018 -0.929 0.030 -0.017 0.250
CL1A SI1A #15 C3A 12 19 1 0 108.330 -0.617 0.008 -0.003 0.250
C3A SI1A #15 CL1A 1 19 12 0 108.330 -0.617 0.027 -0.011 0.250
C1A SI1A #15 C3A 1 19 1 0 111.260 -2.079 0.030 -0.046 0.300
C3A SI1A #15 C1A 1 19 1 0 111.260 -2.079 0.027 -0.043 0.300
SI1A C1A #19 H11A 19 1 5 0 111.095 -2.100 0.030 -0.054 0.350
H11A C1A #19 SI1A 5 1 19 0 111.095 -2.100 0.001 0.000 0.050
SI1A C1A #19 H12A 19 1 5 0 111.091 -2.104 0.030 -0.055 0.350
H12A C1A #19 SI1A 5 1 19 0 111.091 -2.104 0.001 0.000 0.050
SI1A C1A #19 H13A 19 1 5 0 110.847 -2.348 0.030 -0.061 0.350
H13A C1A #19 SI1A 5 1 19 0 110.847 -2.348 0.001 0.000 0.050
H11A C1A #19 H12A 5 1 5 0 107.957 -0.879 0.001 0.000 0.115
H12A C1A #19 H11A 5 1 5 0 107.957 -0.879 0.001 0.000 0.115
H11A C1A #19 H13A 5 1 5 0 107.862 -0.974 0.001 0.000 0.115
H13A C1A #19 H11A 5 1 5 0 107.862 -0.974 0.001 0.000 0.115
H12A C1A #19 H13A 5 1 5 0 107.846 -0.990 0.001 0.000 0.115
H13A C1A #19 H12A 5 1 5 0 107.846 -0.990 0.001 0.000 0.115
SI1A C3A #20 H31A 19 1 5 0 111.291 -1.904 0.027 -0.046 0.350
H31A C3A #20 SI1A 5 1 19 0 111.291 -1.904 0.001 0.000 0.050
SI1A C3A #20 H32A 19 1 5 0 110.880 -2.315 0.027 -0.056 0.350
H32A C3A #20 SI1A 5 1 19 0 110.880 -2.315 0.001 0.000 0.050
SI1A C3A #20 H33A 19 1 5 0 111.058 -2.137 0.027 -0.051 0.350
H33A C3A #20 SI1A 5 1 19 0 111.058 -2.137 0.001 0.000 0.050
H31A C3A #20 H32A 5 1 5 0 107.829 -1.007 0.001 0.000 0.115
H32A C3A #20 H31A 5 1 5 0 107.829 -1.007 0.001 0.000 0.115
H31A C3A #20 H33A 5 1 5 0 107.814 -1.022 0.001 0.000 0.115
H33A C3A #20 H31A 5 1 5 0 107.814 -1.022 0.001 0.000 0.115
H32A C3A #20 H33A 5 1 5 0 107.815 -1.021 0.001 0.000 0.115
H33A C3A #20 H32A 5 1 5 0 107.815 -1.021 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -3.0760
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 C2 #4 C2A #14 SI1A 19 1 1 19 0 179.998 0.000 0.000 0.000 0.300
SI1 C2 #4 C2A #14 H21A 19 1 1 5 0 58.589 0.000 0.000 0.000 0.300
SI1 C2 #4 C2A #14 H22A 19 1 1 5 0 -58.111 0.001 0.000 0.000 0.300
CL1 SI1 #1 C1 #3 H11 12 19 1 5 0 60.501 0.000 0.000 0.000 0.152
CL1 SI1 #1 C1 #3 H12 12 19 1 5 0 -59.690 0.000 0.000 0.000 0.152
CL1 SI1 #1 C1 #3 H13 12 19 1 5 0 -179.587 0.000 0.000 0.000 0.152
CL1 SI1 #1 C2 #4 H21 12 19 1 5 0 175.221 0.002 0.000 0.000 0.152
CL1 SI1 #1 C2 #4 H22 12 19 1 5 0 61.111 0.000 0.000 0.000 0.152
CL1 SI1 #1 C2 #4 C2A 12 19 1 1 0 -61.984 0.000 0.000 0.000 0.150
CL1 SI1 #1 C3 #5 H31 12 19 1 5 0 58.002 0.000 0.000 0.000 0.152
CL1 SI1 #1 C3 #5 H32 12 19 1 5 0 178.025 0.000 0.000 0.000 0.152
CL1 SI1 #1 C3 #5 H33 12 19 1 5 0 -62.132 0.000 0.000 0.000 0.152
C1 SI1 #1 C2 #4 H21 1 19 1 5 0 57.577 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #4 H22 1 19 1 5 0 -56.534 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #4 C2A 1 19 1 1 0 -179.629 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H31 1 19 1 5 0 176.594 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H32 1 19 1 5 0 -63.382 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H33 1 19 1 5 0 56.460 0.001 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H11 1 19 1 5 0 177.963 0.000 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H12 1 19 1 5 0 57.772 0.001 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H13 1 19 1 5 0 -62.125 0.000 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H31 1 19 1 5 0 -60.149 0.000 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H32 1 19 1 5 0 59.875 0.000 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H33 1 19 1 5 0 179.718 0.000 0.000 0.000 0.150
C2 C2A #14 SI1A #15 CL1A 1 1 19 12 0 61.982 0.000 0.000 0.000 0.150
C2 C2A #14 SI1A #15 C1A 1 1 19 1 0 179.628 0.000 0.000 0.000 0.150
C2 C2A #14 SI1A #15 C3A 1 1 19 1 0 -56.533 0.001 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H11 1 19 1 5 0 -58.280 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H12 1 19 1 5 0 -178.471 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H13 1 19 1 5 0 61.633 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H21 1 19 1 5 0 -66.259 0.004 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H22 1 19 1 5 0 179.630 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 C2A 1 19 1 1 0 56.535 0.001 0.000 0.000 0.150
H21 C2 #4 C2A #14 SI1A 5 1 1 19 0 -58.591 0.000 0.000 0.000 0.300
H21 C2 #4 C2A #14 H21A 5 1 1 5 0 180.000 0.000 0.284 -1.386 0.314
H21 C2 #4 C2A #14 H22A 5 1 1 5 0 63.300 -0.898 0.284 -1.386 0.314
H22 C2 #4 C2A #14 SI1A 5 1 1 19 0 58.110 0.001 0.000 0.000 0.300
H22 C2 #4 C2A #14 H21A 5 1 1 5 0 -63.299 -0.898 0.284 -1.386 0.314
H22 C2 #4 C2A #14 H22A 5 1 1 5 0 -179.999 0.000 0.284 -1.386 0.314
C2A SI1A #15 C1A #19 H11A 1 19 1 5 0 -177.961 0.000 0.000 0.000 0.150
C2A SI1A #15 C1A #19 H12A 1 19 1 5 0 -57.764 0.001 0.000 0.000 0.150
C2A SI1A #15 C1A #19 H13A 1 19 1 5 0 62.126 0.000 0.000 0.000 0.150
C2A SI1A #15 C3A #20 H31A 1 19 1 5 0 60.149 0.000 0.000 0.000 0.150
C2A SI1A #15 C3A #20 H32A 1 19 1 5 0 -59.875 0.000 0.000 0.000 0.150
C2A SI1A #15 C3A #20 H33A 1 19 1 5 0 -179.726 0.000 0.000 0.000 0.150
H21A C2A #14 SI1A #15 CL1A 5 1 19 12 0 -175.224 0.002 0.000 0.000 0.152
H21A C2A #14 SI1A #15 C1A 5 1 19 1 0 -57.579 0.001 0.000 0.000 0.150
H21A C2A #14 SI1A #15 C3A 5 1 19 1 0 66.261 0.004 0.000 0.000 0.150
H22A C2A #14 SI1A #15 CL1A 5 1 19 12 0 -61.120 0.000 0.000 0.000 0.152
H22A C2A #14 SI1A #15 C1A 5 1 19 1 0 56.526 0.001 0.000 0.000 0.150
H22A C2A #14 SI1A #15 C3A 5 1 19 1 0 -179.635 0.000 0.000 0.000 0.150
CL1A SI1A #15 C1A #19 H11A 12 19 1 5 0 -60.499 0.000 0.000 0.000 0.152
CL1A SI1A #15 C1A #19 H12A 12 19 1 5 0 59.698 0.000 0.000 0.000 0.152
CL1A SI1A #15 C1A #19 H13A 12 19 1 5 0 179.588 0.000 0.000 0.000 0.152
CL1A SI1A #15 C3A #20 H31A 12 19 1 5 0 -57.999 0.000 0.000 0.000 0.152
CL1A SI1A #15 C3A #20 H32A 12 19 1 5 0 -178.023 0.000 0.000 0.000 0.152
CL1A SI1A #15 C3A #20 H33A 12 19 1 5 0 62.126 0.000 0.000 0.000 0.152
C1A SI1A #15 C3A #20 H31A 1 19 1 5 0 -176.589 0.001 0.000 0.000 0.150
C1A SI1A #15 C3A #20 H32A 1 19 1 5 0 63.387 0.001 0.000 0.000 0.150
C1A SI1A #15 C3A #20 H33A 1 19 1 5 0 -56.464 0.001 0.000 0.000 0.150
C3A SI1A #15 C1A #19 H11A 1 19 1 5 0 58.279 0.000 0.000 0.000 0.150
C3A SI1A #15 C1A #19 H12A 1 19 1 5 0 178.475 0.000 0.000 0.000 0.150
C3A SI1A #15 C1A #19 H13A 1 19 1 5 0 -61.635 0.000 0.000 0.000 0.150
TOTAL TORSION STRAIN ENERGY = -1.7593
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-0.273 0.741 13.530 -12.789 0.745 -1.759
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H11 #6 CL1 #2 3.355 -0.017 0.186 -0.204 0.000 3.713 0.053
H11 #6 C3 #5 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028
H12 #7 CL1 #2 3.347 -0.015 0.191 -0.206 0.000 3.713 0.053
H12 #7 C2 #4 3.275 -0.012 0.091 -0.104 0.000 3.599 0.028
H13 #8 CL1 #2 4.148 -0.038 0.012 -0.051 0.000 3.713 0.053
H13 #8 C2 #4 3.307 -0.016 0.081 -0.097 0.000 3.599 0.028
H13 #8 C3 #5 3.302 -0.016 0.083 -0.099 0.000 3.599 0.028
H21 #9 CL1 #2 4.138 -0.039 0.013 -0.052 0.000 3.713 0.053
H21 #9 C1 #3 3.219 -0.004 0.112 -0.116 0.000 3.599 0.028
H21 #9 C3 #5 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028
H21 #9 H13 #8 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H22 #10 CL1 #2 3.328 -0.009 0.205 -0.214 0.000 3.713 0.053
H22 #10 C1 #3 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028
H22 #10 H12 #7 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022
H31 #11 CL1 #2 3.341 -0.013 0.196 -0.209 0.000 3.713 0.053
H31 #11 C2 #4 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028
H32 #12 CL1 #2 4.151 -0.038 0.012 -0.051 0.000 3.713 0.053
H32 #12 C1 #3 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H32 #12 C2 #4 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028
H33 #13 CL1 #2 3.375 -0.023 0.173 -0.196 0.000 3.713 0.053
H33 #13 C1 #3 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028
H33 #13 H11 #6 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022
C2A #14 CL1 #2 3.655 -0.061 0.443 -0.503 2.003 4.017 0.136
C2A #14 C1 #3 4.478 -0.046 0.013 -0.058 0.356 3.938 0.068
C2A #14 C3 #5 3.563 -0.024 0.236 -0.260 0.447 3.938 0.068
C2A #14 H31 #11 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
C2A #14 H32 #12 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028
SI1A #15 SI1 #1 4.663 -0.238 0.398 -0.636 19.767 4.835 0.251
SI1A #15 CL1 #2 5.386 -0.124 0.024 -0.148 -13.828 4.534 0.229
SI1A #15 C3 #5 5.339 -0.057 0.011 -0.068 -3.034 4.490 0.107
SI1A #15 H21 #9 3.096 0.837 1.386 -0.549 0.000 4.290 0.033
SI1A #15 H22 #10 3.092 0.848 1.402 -0.554 0.000 4.290 0.033
H21A #16 SI1 #1 3.096 0.837 1.386 -0.550 0.000 4.290 0.033
H21A #16 CL1 #2 3.158 0.080 0.381 -0.301 0.000 3.713 0.053
H21A #16 C3 #5 3.853 -0.024 0.012 -0.036 0.000 3.599 0.028
H21A #16 H21 #9 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H21A #16 H22 #10 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H22A #17 SI1 #1 3.092 0.848 1.402 -0.554 0.000 4.290 0.033
H22A #17 CL1 #2 4.002 -0.044 0.020 -0.064 0.000 3.713 0.053
H22A #17 C3 #5 3.119 0.021 0.164 -0.143 0.000 3.599 0.028
H22A #17 H21 #9 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H22A #17 H22 #10 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H22A #17 H31 #11 2.625 0.003 0.100 -0.096 0.000 2.970 0.022
CL1A #18 SI1 #1 5.386 -0.124 0.024 -0.147 -13.828 4.534 0.229
CL1A #18 C2 #4 3.655 -0.061 0.443 -0.503 2.003 4.017 0.136
CL1A #18 H21 #9 3.158 0.080 0.381 -0.301 0.000 3.713 0.053
CL1A #18 H22 #10 4.002 -0.044 0.020 -0.064 0.000 3.713 0.053
CL1A #18 H21A #16 4.138 -0.039 0.013 -0.052 0.000 3.713 0.053
CL1A #18 H22A #17 3.328 -0.009 0.205 -0.214 0.000 3.713 0.053
C1A #19 C2 #4 4.478 -0.046 0.013 -0.058 0.356 3.938 0.068
C1A #19 H21A #16 3.220 -0.004 0.112 -0.116 0.000 3.599 0.028
C1A #19 H22A #17 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028
C3A #20 SI1 #1 5.339 -0.057 0.011 -0.068 -3.034 4.490 0.107
C3A #20 C2 #4 3.563 -0.024 0.236 -0.260 0.447 3.938 0.068
C3A #20 H21 #9 3.853 -0.024 0.012 -0.036 0.000 3.599 0.028
C3A #20 H22 #10 3.119 0.021 0.164 -0.143 0.000 3.599 0.028
C3A #20 H21A #16 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028
H11A #21 CL1A #18 3.355 -0.017 0.186 -0.204 0.000 3.713 0.053
H11A #21 C3A #20 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028
H12A #22 C2A #14 3.275 -0.012 0.091 -0.104 0.000 3.599 0.028
H12A #22 H22A #17 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022
H12A #22 CL1A #18 3.348 -0.015 0.191 -0.206 0.000 3.713 0.053
H13A #23 C2A #14 3.307 -0.016 0.081 -0.097 0.000 3.599 0.028
H13A #23 H21A #16 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H13A #23 CL1A #18 4.148 -0.038 0.012 -0.051 0.000 3.713 0.053
H13A #23 C3A #20 3.302 -0.016 0.083 -0.099 0.000 3.599 0.028
H31A #24 C2 #4 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
H31A #24 H22 #10 2.625 0.003 0.100 -0.096 0.000 2.970 0.022
H31A #24 C2A #14 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028
H31A #24 CL1A #18 3.341 -0.013 0.196 -0.209 0.000 3.713 0.053
H32A #25 C2 #4 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028
H32A #25 C2A #14 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028
H32A #25 CL1A #18 4.151 -0.038 0.012 -0.051 0.000 3.713 0.053
H32A #25 C1A #19 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H33A #26 CL1A #18 3.375 -0.022 0.173 -0.196 0.000 3.713 0.053
H33A #26 C1A #19 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028
H33A #26 H11A #21 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
14-METHYL-4,6,10,12-TETRA-AZATETRACYCLO(8.4.0.0-2,6-.0-3,14 981051409
New Structure Name/Conformational Index: DAJXER
RING 1 HAS 4 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 4
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 10
SUBRING 4 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 CONN O1 #3 O=CN N3 #4 NC=O
C4 #5 C=ON O2 #6 O=CN C5 #7 CR4R C6 #8 CR4R
C7 #9 CR N11 #10 NC=N C21 #11 C=N N31 #12 N=C
C41 #13 CR4R C51 #14 CR4R C8 #15 CR C9 #16 CR
C10 #17 CR H3 #18 HNCO H6 #19 HC H21 #20 HC
H41 #21 HC H51 #22 HC H71 #23 HC H72 #24 HC
H73 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC
H92 #29 HC H101 #30 HC H102 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 O1 #3 7 N3 #4 10
C4 #5 3 O2 #6 7 C5 #7 20 C6 #8 20
C7 #9 1 N11 #10 40 C21 #11 3 N31 #12 9
C41 #13 20 C51 #14 20 C8 #15 1 C9 #16 1
C10 #17 1 H3 #18 28 H6 #19 5 H21 #20 5
H41 #21 5 H51 #22 5 H71 #23 5 H72 #24 5
H73 #25 5 H81 #26 5 H82 #27 5 H91 #28 5
H92 #29 5 H101 #30 5 H102 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 O1 #3 0.000 N3 #4 0.000
C4 #5 0.000 O2 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 N11 #10 0.000 C21 #11 0.000 N31 #12 0.000
C41 #13 0.000 C51 #14 0.000 C8 #15 0.000 C9 #16 0.000
C10 #17 0.000 H3 #18 0.000 H6 #19 0.000 H21 #20 0.000
H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000
H92 #29 0.000 H101 #30 0.000 H102 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.585 C2 #2 0.690 O1 #3 -0.570 N3 #4 -0.490
C4 #5 0.577 O2 #6 -0.570 C5 #7 0.053 C6 #8 0.225
C7 #9 0.000 N11 #10 -0.664 C21 #11 0.440 N31 #12 -0.737
C41 #13 0.287 C51 #14 0.245 C8 #15 0.300 C9 #16 0.000
C10 #17 0.369 H3 #18 0.370 H6 #19 0.000 H21 #20 0.060
H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000
H92 #29 0.000 H101 #30 0.000 H102 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -80.97045
Bond Stretching 2.49009
Angle Bending 17.70974
Out-of-Plane Bending -0.52254
Stretch-Bend -0.95169
Bond Torsion
Rotatable Bonds 0.17840
Ring Bonds 4.79722
Total Torsion 4.97562
Nonbonded
vdW Repulsion 55.95435
vdW Attraction -37.55052
Net vdW 18.40383
Electrostatic -123.07550
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.379 1.369 0.010 0.043 5.829
N1 #1 C6 #8 10 20 0 1.485 1.456 0.029 0.240 4.240
N1 #1 C8 #15 10 1 0 1.461 1.436 0.025 0.198 4.664
C2 #2 O1 #3 3 7 0 1.230 1.222 0.008 0.062 12.950
C2 #2 N3 #4 3 10 0 1.364 1.369 -0.005 0.009 5.829
N3 #4 C4 #5 10 3 0 1.375 1.369 0.006 0.016 5.829
N3 #4 H3 #18 10 28 0 1.009 1.015 -0.006 0.018 6.663
C4 #5 O2 #6 3 7 0 1.236 1.222 0.014 0.170 12.950
C4 #5 C5 #7 3 20 0 1.548 1.530 0.018 0.076 3.298
C5 #7 C6 #8 20 20 0 1.550 1.526 0.024 0.141 3.663
C5 #7 C7 #9 20 1 0 1.538 1.504 0.034 0.361 4.650
C5 #7 C41 #13 20 20 0 1.550 1.526 0.024 0.140 3.663
C6 #8 C51 #14 20 20 0 1.553 1.526 0.027 0.183 3.663
C6 #8 H6 #19 20 5 0 1.098 1.093 0.005 0.010 4.852
C7 #9 H71 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #9 H72 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C7 #9 H73 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
N11 #10 C21 #11 40 3 0 1.363 1.370 -0.007 0.023 6.110
N11 #10 C51 #14 40 20 0 1.438 1.427 0.011 0.042 4.784
N11 #10 C10 #17 40 1 0 1.445 1.446 -0.001 0.000 4.922
C21 #11 N31 #12 3 9 0 1.296 1.290 0.006 0.026 10.077
C21 #11 H21 #20 3 5 0 1.102 1.101 0.001 0.000 4.650
N31 #12 C41 #13 9 20 0 1.477 1.447 0.030 0.276 4.401
C41 #13 C51 #14 20 20 0 1.556 1.526 0.030 0.218 3.663
C41 #13 H41 #21 20 5 0 1.095 1.093 0.002 0.001 4.852
C51 #14 H51 #22 20 5 0 1.094 1.093 0.001 0.000 4.852
C8 #15 C9 #16 1 1 0 1.527 1.508 0.019 0.104 4.258
C8 #15 H81 #26 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #15 H82 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #16 C10 #17 1 1 0 1.527 1.508 0.019 0.102 4.258
C9 #16 H91 #28 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #16 H92 #29 1 5 0 1.096 1.093 0.003 0.004 4.766
C10 #17 H101 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #17 H102 #31 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 2.4901
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 20 0 124.126 122.540 1.586 0.051 0.936
C2 N1 #1 C8 3 10 1 0 118.483 119.600 -1.117 0.023 0.821
C6 N1 #1 C8 20 10 1 0 117.058 119.679 -2.621 0.147 0.960
N1 C2 #2 O1 10 3 7 0 123.188 127.152 -3.964 0.321 0.907
N1 C2 #2 N3 10 3 10 0 117.304 114.923 2.381 0.197 1.612
O1 C2 #2 N3 7 3 10 0 119.508 127.152 -7.644 1.224 0.907
C2 N3 #4 C4 3 10 3 0 128.939 120.274 8.665 1.096 0.709
C2 N3 #4 H3 3 10 28 0 114.790 120.277 -5.487 0.394 0.575
C4 N3 #4 H3 3 10 28 0 114.582 120.277 -5.695 0.425 0.575
N3 C4 #5 O2 10 3 7 0 118.736 127.152 -8.416 1.491 0.907
N3 C4 #5 C5 10 3 20 0 116.235 115.213 1.022 0.023 1.019
O2 C4 #5 C5 7 3 20 0 124.993 129.492 -4.499 0.326 0.713
C4 C5 #7 C6 3 20 20 0 115.949 118.273 -2.324 0.102 0.849
C4 C5 #7 C7 3 20 1 0 110.801 114.940 -4.139 0.350 0.906
C4 C5 #7 C41 3 20 20 0 117.097 118.273 -1.176 0.026 0.849
C6 C5 #7 C7 20 20 1 0 110.921 113.313 -2.392 0.064 0.502
C6 C5 #7 C41 20 20 20 4 89.486 90.294 -0.807 0.017 1.149
C7 C5 #7 C41 1 20 20 0 110.996 113.313 -2.317 0.060 0.502
N1 C6 #8 C5 10 20 20 0 115.574 113.170 2.404 0.129 1.032
N1 C6 #8 C51 10 20 20 0 116.157 113.170 2.987 0.198 1.032
N1 C6 #8 H6 10 20 5 0 108.735 112.010 -3.275 0.159 0.663
C5 C6 #8 C51 20 20 20 4 89.892 90.294 -0.402 0.004 1.149
C5 C6 #8 H6 20 20 5 0 113.424 113.940 -0.516 0.003 0.564
C51 C6 #8 H6 20 20 5 0 112.197 113.940 -1.743 0.038 0.564
C5 C7 #9 H71 20 1 5 0 111.840 111.000 0.840 0.011 0.706
C5 C7 #9 H72 20 1 5 0 110.794 111.000 -0.206 0.001 0.706
C5 C7 #9 H73 20 1 5 0 110.666 111.000 -0.334 0.002 0.706
H71 C7 #9 H72 5 1 5 0 107.578 108.836 -1.258 0.018 0.516
H71 C7 #9 H73 5 1 5 0 107.772 108.836 -1.064 0.013 0.516
H72 C7 #9 H73 5 1 5 0 108.033 108.836 -0.803 0.007 0.516
C21 N11 #10 C51 3 40 20 0 106.317 112.139 -5.822 0.874 1.130
C21 N11 #10 C10 3 40 1 0 125.398 118.319 7.079 1.051 1.007
C51 N11 #10 C10 20 40 1 0 122.355 114.970 7.385 1.187 1.047
N11 C21 #11 N31 40 3 9 0 118.606 128.078 -9.472 1.770 0.844
N11 C21 #11 H21 40 3 5 0 116.880 111.684 5.196 0.547 0.959
N31 C21 #11 H21 9 3 5 0 124.488 119.491 4.997 0.329 0.623
C21 N31 #12 C41 3 9 20 0 105.442 109.751 -4.309 0.502 1.198
C5 C41 #13 N31 20 20 9 0 114.758 109.640 5.118 0.611 1.103
C5 C41 #13 C51 20 20 20 4 89.805 90.294 -0.489 0.006 1.149
C5 C41 #13 H41 20 20 5 0 116.856 113.940 2.916 0.103 0.564
N31 C41 #13 C51 9 20 20 0 104.802 109.640 -4.838 0.585 1.103
N31 C41 #13 H41 9 20 5 0 112.508 112.826 -0.318 0.001 0.657
C51 C41 #13 H41 20 20 5 0 115.586 113.940 1.646 0.033 0.564
C6 C51 #14 N11 20 20 40 0 116.259 110.254 6.005 0.831 1.097
C6 C51 #14 C41 20 20 20 4 89.142 90.294 -1.152 0.034 1.149
C6 C51 #14 H51 20 20 5 0 115.741 113.940 1.801 0.040 0.564
N11 C51 #14 C41 40 20 20 0 103.561 110.254 -6.693 1.128 1.097
N11 C51 #14 H51 40 20 5 0 113.586 111.331 2.255 0.075 0.682
C41 C51 #14 H51 20 20 5 0 115.535 113.940 1.595 0.031 0.564
N1 C8 #15 C9 10 1 1 0 112.065 109.960 2.105 0.100 1.050
N1 C8 #15 H81 10 1 5 0 108.706 107.646 1.060 0.018 0.740
N1 C8 #15 H82 10 1 5 0 108.858 107.646 1.212 0.024 0.740
C9 C8 #15 H81 1 1 5 0 110.943 110.549 0.394 0.002 0.636
C9 C8 #15 H82 1 1 5 0 109.193 110.549 -1.356 0.026 0.636
H81 C8 #15 H82 5 1 5 0 106.923 108.836 -1.913 0.042 0.516
C8 C9 #16 C10 1 1 1 0 112.771 109.608 3.163 0.183 0.851
C8 C9 #16 H91 1 1 5 0 110.169 110.549 -0.380 0.002 0.636
C8 C9 #16 H92 1 1 5 0 108.572 110.549 -1.977 0.055 0.636
C10 C9 #16 H91 1 1 5 0 109.994 110.549 -0.555 0.004 0.636
C10 C9 #16 H92 1 1 5 0 108.267 110.549 -2.282 0.074 0.636
H91 C9 #16 H92 5 1 5 0 106.864 108.836 -1.972 0.045 0.516
N11 C10 #17 C9 40 1 1 0 112.544 108.678 3.866 0.360 1.130
N11 C10 #17 H101 40 1 5 0 109.625 109.870 -0.245 0.001 0.719
N11 C10 #17 H102 40 1 5 0 109.091 109.870 -0.779 0.010 0.719
C9 C10 #17 H101 1 1 5 0 109.968 110.549 -0.581 0.005 0.636
C9 C10 #17 H102 1 1 5 0 109.029 110.549 -1.520 0.033 0.636
H101 C10 #17 H102 5 1 5 0 106.390 108.836 -2.446 0.069 0.516
TOTAL ANGLE STRAIN ENERGY = 17.7097
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 20 0 124.126 1.586 0.010 0.012 0.300
C6 N1 #1 C2 20 10 3 0 124.126 1.586 0.029 0.034 0.300
C2 N1 #1 C8 3 10 1 0 118.483 -1.117 0.010 -0.010 0.340
C8 N1 #1 C2 1 10 3 0 118.483 -1.117 0.025 0.001 -0.021
C6 N1 #1 C8 20 10 1 0 117.058 -2.621 0.029 -0.057 0.300
C8 N1 #1 C6 1 10 20 0 117.058 -2.621 0.025 -0.049 0.300
N1 C2 #2 O1 10 3 7 0 123.188 -3.964 0.010 -0.036 0.353
O1 C2 #2 N1 7 3 10 0 123.188 -3.964 0.008 -0.063 0.771
N1 C2 #2 N3 10 3 10 0 117.304 2.381 0.010 0.065 1.050
N3 C2 #2 N1 10 3 10 0 117.304 2.381 -0.005 -0.029 1.050
O1 C2 #2 N3 7 3 10 0 119.508 -7.644 0.008 -0.121 0.771
N3 C2 #2 O1 10 3 7 0 119.508 -7.644 -0.005 0.032 0.353
C2 N3 #4 C4 3 10 3 0 128.939 8.665 -0.005 0.022 -0.219
C4 N3 #4 C2 3 10 3 0 128.939 8.665 0.006 -0.029 -0.219
C2 N3 #4 H3 3 10 28 0 114.790 -5.487 -0.005 0.009 0.137
H3 N3 #4 C2 28 10 3 0 114.790 -5.487 -0.006 0.005 0.066
C4 N3 #4 H3 3 10 28 0 114.582 -5.695 0.006 -0.012 0.137
H3 N3 #4 C4 28 10 3 0 114.582 -5.695 -0.006 0.006 0.066
N3 C4 #5 O2 10 3 7 0 118.736 -8.416 0.006 -0.046 0.353
O2 C4 #5 N3 7 3 10 0 118.736 -8.416 0.014 -0.223 0.771
N3 C4 #5 C5 10 3 20 0 116.235 1.022 0.006 0.005 0.300
C5 C4 #5 N3 20 3 10 0 116.235 1.022 0.018 0.014 0.300
O2 C4 #5 C5 7 3 20 0 124.993 -4.499 0.014 -0.134 0.865
C5 C4 #5 O2 20 3 7 0 124.993 -4.499 0.018 0.037 -0.181
C4 C5 #7 C6 3 20 20 0 115.949 -2.324 0.018 -0.032 0.300
C6 C5 #7 C4 20 20 3 0 115.949 -2.324 0.024 -0.041 0.300
C4 C5 #7 C7 3 20 1 0 110.801 -4.139 0.018 -0.057 0.300
C7 C5 #7 C4 1 20 3 0 110.801 -4.139 0.034 -0.106 0.300
C4 C5 #7 C41 3 20 20 0 117.097 -1.176 0.018 -0.016 0.300
C41 C5 #7 C4 20 20 3 0 117.097 -1.176 0.024 -0.021 0.300
C6 C5 #7 C7 20 20 1 0 110.921 -2.392 0.024 -0.001 0.004
C7 C5 #7 C6 1 20 20 0 110.921 -2.392 0.034 -0.037 0.179
C6 C5 #7 C41 20 20 20 4 89.486 -0.807 0.024 -0.014 0.283
C41 C5 #7 C6 20 20 20 4 89.486 -0.807 0.024 -0.014 0.283
C7 C5 #7 C41 1 20 20 0 110.996 -2.317 0.034 -0.035 0.179
C41 C5 #7 C7 20 20 1 0 110.996 -2.317 0.024 -0.001 0.004
N1 C6 #8 C5 10 20 20 0 115.574 2.404 0.029 0.052 0.300
C5 C6 #8 N1 20 20 10 0 115.574 2.404 0.024 0.043 0.300
N1 C6 #8 C51 10 20 20 0 116.157 2.987 0.029 0.065 0.300
C51 C6 #8 N1 20 20 10 0 116.157 2.987 0.027 0.061 0.300
N1 C6 #8 H6 10 20 5 0 108.735 -3.275 0.029 -0.071 0.300
H6 C6 #8 N1 5 20 10 0 108.735 -3.275 0.005 -0.005 0.100
C5 C6 #8 C51 20 20 20 4 89.892 -0.402 0.024 -0.007 0.283
C51 C6 #8 C5 20 20 20 4 89.892 -0.402 0.027 -0.008 0.283
C5 C6 #8 H6 20 20 5 0 113.424 -0.516 0.024 -0.002 0.079
H6 C6 #8 C5 5 20 20 0 113.424 -0.516 0.005 -0.001 0.101
C51 C6 #8 H6 20 20 5 0 112.197 -1.743 0.027 -0.009 0.079
H6 C6 #8 C51 5 20 20 0 112.197 -1.743 0.005 -0.002 0.101
C5 C7 #9 H71 20 1 5 0 111.840 0.840 0.034 0.023 0.327
H71 C7 #9 C5 5 1 20 0 111.840 0.840 0.003 0.000 0.069
C5 C7 #9 H72 20 1 5 0 110.794 -0.206 0.034 -0.006 0.327
H72 C7 #9 C5 5 1 20 0 110.794 -0.206 0.003 0.000 0.069
C5 C7 #9 H73 20 1 5 0 110.666 -0.334 0.034 -0.009 0.327
H73 C7 #9 C5 5 1 20 0 110.666 -0.334 0.003 0.000 0.069
H71 C7 #9 H72 5 1 5 0 107.578 -1.258 0.003 -0.001 0.115
H72 C7 #9 H71 5 1 5 0 107.578 -1.258 0.003 -0.001 0.115
H71 C7 #9 H73 5 1 5 0 107.772 -1.064 0.003 -0.001 0.115
H73 C7 #9 H71 5 1 5 0 107.772 -1.064 0.003 -0.001 0.115
H72 C7 #9 H73 5 1 5 0 108.033 -0.803 0.003 -0.001 0.115
H73 C7 #9 H72 5 1 5 0 108.033 -0.803 0.003 -0.001 0.115
C21 N11 #10 C51 3 40 20 0 106.317 -5.822 -0.007 0.031 0.300
C51 N11 #10 C21 20 40 3 0 106.317 -5.822 0.011 -0.049 0.300
C21 N11 #10 C10 3 40 1 0 125.398 7.079 -0.007 -0.038 0.300
C10 N11 #10 C21 1 40 3 0 125.398 7.079 -0.001 -0.005 0.300
C51 N11 #10 C10 20 40 1 0 122.355 7.385 0.011 0.062 0.300
C10 N11 #10 C51 1 40 20 0 122.355 7.385 -0.001 -0.006 0.300
N11 C21 #11 N31 40 3 9 0 118.606 -9.472 -0.007 0.044 0.260
N31 C21 #11 N11 9 3 40 0 118.606 -9.472 0.006 -0.097 0.680
N11 C21 #11 H21 40 3 5 0 116.880 5.196 -0.007 -0.064 0.685
H21 C21 #11 N11 5 3 40 0 116.880 5.196 0.001 0.001 0.087
N31 C21 #11 H21 9 3 5 0 124.488 4.997 0.006 0.050 0.669
H21 C21 #11 N31 5 3 9 0 124.488 4.997 0.001 0.000 0.037
C21 N31 #12 C41 3 9 20 0 105.442 -4.309 0.006 -0.019 0.300
C41 N31 #12 C21 20 9 3 0 105.442 -4.309 0.030 -0.099 0.300
C5 C41 #13 N31 20 20 9 0 114.758 5.118 0.024 0.091 0.300
N31 C41 #13 C5 9 20 20 0 114.758 5.118 0.030 0.117 0.300
C5 C41 #13 C51 20 20 20 4 89.805 -0.489 0.024 -0.008 0.283
C51 C41 #13 C5 20 20 20 4 89.805 -0.489 0.030 -0.010 0.283
C5 C41 #13 H41 20 20 5 0 116.856 2.916 0.024 0.014 0.079
H41 C41 #13 C5 5 20 20 0 116.856 2.916 0.002 0.001 0.101
N31 C41 #13 C51 9 20 20 0 104.802 -4.838 0.030 -0.111 0.300
C51 C41 #13 N31 20 20 9 0 104.802 -4.838 0.030 -0.108 0.300
N31 C41 #13 H41 9 20 5 0 112.508 -0.318 0.030 -0.007 0.300
H41 C41 #13 N31 5 20 9 0 112.508 -0.318 0.002 0.000 0.100
C51 C41 #13 H41 20 20 5 0 115.586 1.646 0.030 0.010 0.079
H41 C41 #13 C51 5 20 20 0 115.586 1.646 0.002 0.001 0.101
C6 C51 #14 N11 20 20 40 0 116.259 6.005 0.027 0.123 0.300
N11 C51 #14 C6 40 20 20 0 116.259 6.005 0.011 0.050 0.300
C6 C51 #14 C41 20 20 20 4 89.142 -1.152 0.027 -0.022 0.283
C41 C51 #14 C6 20 20 20 4 89.142 -1.152 0.030 -0.024 0.283
C6 C51 #14 H51 20 20 5 0 115.741 1.801 0.027 0.010 0.079
H51 C51 #14 C6 5 20 20 0 115.741 1.801 0.001 0.000 0.101
N11 C51 #14 C41 40 20 20 0 103.561 -6.693 0.011 -0.056 0.300
C41 C51 #14 N11 20 20 40 0 103.561 -6.693 0.030 -0.149 0.300
N11 C51 #14 H51 40 20 5 0 113.586 2.255 0.011 0.019 0.300
H51 C51 #14 N11 5 20 40 0 113.586 2.255 0.001 0.000 0.100
C41 C51 #14 H51 20 20 5 0 115.535 1.595 0.030 0.009 0.079
H51 C51 #14 C41 5 20 20 0 115.535 1.595 0.001 0.000 0.101
N1 C8 #15 C9 10 1 1 0 112.065 2.105 0.025 0.044 0.338
C9 C8 #15 N1 1 1 10 0 112.065 2.105 0.019 0.019 0.187
N1 C8 #15 H81 10 1 5 0 108.706 1.060 0.025 0.017 0.261
H81 C8 #15 N1 5 1 10 0 108.706 1.060 0.003 0.000 0.043
N1 C8 #15 H82 10 1 5 0 108.858 1.212 0.025 0.020 0.261
H82 C8 #15 N1 5 1 10 0 108.858 1.212 0.003 0.000 0.043
C9 C8 #15 H81 1 1 5 0 110.943 0.394 0.019 0.004 0.227
H81 C8 #15 C9 5 1 1 0 110.943 0.394 0.003 0.000 0.070
C9 C8 #15 H82 1 1 5 0 109.193 -1.356 0.019 -0.015 0.227
H82 C8 #15 C9 5 1 1 0 109.193 -1.356 0.003 -0.001 0.070
H81 C8 #15 H82 5 1 5 0 106.923 -1.913 0.003 -0.002 0.115
H82 C8 #15 H81 5 1 5 0 106.923 -1.913 0.003 -0.002 0.115
C8 C9 #16 C10 1 1 1 0 112.771 3.163 0.019 0.031 0.206
C10 C9 #16 C8 1 1 1 0 112.771 3.163 0.019 0.030 0.206
C8 C9 #16 H91 1 1 5 0 110.169 -0.380 0.019 -0.004 0.227
H91 C9 #16 C8 5 1 1 0 110.169 -0.380 0.004 0.000 0.070
C8 C9 #16 H92 1 1 5 0 108.572 -1.977 0.019 -0.021 0.227
H92 C9 #16 C8 5 1 1 0 108.572 -1.977 0.003 -0.001 0.070
C10 C9 #16 H91 1 1 5 0 109.994 -0.555 0.019 -0.006 0.227
H91 C9 #16 C10 5 1 1 0 109.994 -0.555 0.004 0.000 0.070
C10 C9 #16 H92 1 1 5 0 108.267 -2.282 0.019 -0.024 0.227
H92 C9 #16 C10 5 1 1 0 108.267 -2.282 0.003 -0.001 0.070
H91 C9 #16 H92 5 1 5 0 106.864 -1.972 0.004 -0.002 0.115
H92 C9 #16 H91 5 1 5 0 106.864 -1.972 0.003 -0.002 0.115
N11 C10 #17 C9 40 1 1 0 112.544 3.866 -0.001 -0.003 0.300
C9 C10 #17 N11 1 1 40 0 112.544 3.866 0.019 0.054 0.300
N11 C10 #17 H101 40 1 5 0 109.625 -0.245 -0.001 0.000 0.335
H101 C10 #17 N11 5 1 40 0 109.625 -0.245 0.004 0.000 0.023
N11 C10 #17 H102 40 1 5 0 109.091 -0.779 -0.001 0.001 0.335
H102 C10 #17 N11 5 1 40 0 109.091 -0.779 0.003 0.000 0.023
C9 C10 #17 H101 1 1 5 0 109.968 -0.581 0.019 -0.006 0.227
H101 C10 #17 C9 5 1 1 0 109.968 -0.581 0.004 0.000 0.070
C9 C10 #17 H102 1 1 5 0 109.029 -1.520 0.019 -0.016 0.227
H102 C10 #17 C9 5 1 1 0 109.029 -1.520 0.003 -0.001 0.070
H101 C10 #17 H102 5 1 5 0 106.390 -2.446 0.004 -0.003 0.115
H102 C10 #17 H101 5 1 5 0 106.390 -2.446 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9517
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 C8 #15 3 10 20 1 6.004 -0.016 -0.020
C2 N1 C8 C6 #8 3 10 1 20 -5.653 -0.014 -0.020
C6 N1 C8 C2 #2 20 10 1 3 5.580 -0.014 -0.020
N1 C2 O1 N3 #4 10 3 7 10 0.104 0.000 0.113
N1 C2 N3 O1 #3 10 3 10 7 -0.098 0.000 0.113
O1 C2 N3 N1 #1 7 3 10 10 0.100 0.000 0.113
C2 N3 C4 H3 #18 3 10 3 28 -14.295 -0.134 -0.030
C2 N3 H3 C4 #5 3 10 28 3 12.213 -0.098 -0.030
C4 N3 H3 C2 #2 3 10 28 3 -12.193 -0.098 -0.030
N3 C4 O2 C5 #7 10 3 7 20 -1.859 0.010 0.129
N3 C4 C5 O2 #6 10 3 20 7 1.817 0.009 0.129
O2 C4 C5 N3 #4 7 3 20 10 -1.990 0.011 0.129
C21 N11 C51 C10 #17 3 40 20 1 -21.614 -0.051 -0.005
C21 N11 C10 C51 #14 3 40 1 20 25.701 -0.072 -0.005
C51 N11 C10 C21 #11 20 40 1 3 -24.739 -0.067 -0.005
N11 C21 N31 H21 #20 40 3 9 5 1.589 0.004 0.067
N11 C21 H21 N31 #12 40 3 5 9 -1.564 0.004 0.067
N31 C21 H21 N11 #10 9 3 5 40 1.693 0.004 0.067
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5225
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #4 C4 10 3 10 3 0 14.453 0.374 0.000 6.000 0.000
N1 C2 #2 N3 #4 H3 10 3 10 28 0 178.671 0.003 0.000 3.495 1.291
N1 C6 #8 C5 #7 C4 10 20 20 3 0 10.743 0.185 0.000 0.000 0.200
N1 C6 #8 C5 #7 C7 10 20 20 1 0 138.250 0.158 0.000 0.000 0.200
N1 C6 #8 C5 #7 C41 10 20 20 20 0 -109.405 0.185 0.000 0.000 0.200
N1 C6 #8 C51 #14 N11 10 20 20 40 0 4.210 0.198 0.000 0.000 0.200
N1 C6 #8 C51 #14 C41 10 20 20 20 0 108.931 0.184 0.000 0.000 0.200
N1 C6 #8 C51 #14 H51 10 20 20 5 0 -132.944 0.178 0.000 0.000 0.200
N1 C8 #15 C9 #16 C10 10 1 1 1 0 69.052 0.017 0.000 0.000 0.300
N1 C8 #15 C9 #16 H91 10 1 1 5 0 -54.262 0.010 0.000 0.000 0.427
N1 C8 #15 C9 #16 H92 10 1 1 5 0 -170.970 0.023 0.000 0.000 0.427
C2 N1 #1 C6 #8 C5 3 10 20 20 0 -7.490 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #8 C51 3 10 20 20 0 -110.947 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #8 H6 3 10 20 5 0 121.390 0.000 0.000 0.000 0.000
C2 N1 #1 C8 #15 C9 3 10 1 1 0 84.874 0.477 -1.027 0.694 0.948
C2 N1 #1 C8 #15 H81 3 10 1 5 0 -152.139 0.185 -2.099 1.363 0.021
C2 N1 #1 C8 #15 H82 3 10 1 5 0 -36.009 -1.420 -2.099 1.363 0.021
C2 N3 #4 C4 #5 O2 3 10 3 7 0 171.795 -0.015 0.776 -0.585 -0.145
C2 N3 #4 C4 #5 C5 3 10 3 20 0 -10.277 0.191 0.000 6.000 0.000
O1 C2 #2 N1 #1 C6 7 3 10 20 0 175.570 0.036 0.000 6.000 0.000
O1 C2 #2 N1 #1 C8 7 3 10 1 0 2.404 -0.454 -0.319 6.294 -0.147
O1 C2 #2 N3 #4 C4 7 3 10 3 0 -165.434 -0.045 0.776 -0.585 -0.145
O1 C2 #2 N3 #4 H3 7 3 10 28 0 -1.216 0.984 1.435 4.975 -0.454
N3 C2 #2 N1 #1 C6 10 3 10 20 0 -4.313 0.034 0.000 6.000 0.000
N3 C2 #2 N1 #1 C8 10 3 10 1 0 -177.479 0.012 0.000 6.000 0.000
N3 C4 #5 C5 #7 C6 10 3 20 20 0 -3.154 -0.298 0.000 0.000 -0.300
N3 C4 #5 C5 #7 C7 10 3 20 1 0 -130.721 -0.277 0.000 0.000 -0.300
N3 C4 #5 C5 #7 C41 10 3 20 20 0 100.603 -0.229 0.000 0.000 -0.300
C4 C5 #7 C6 #8 C51 3 20 20 20 0 129.940 0.000 0.000 0.000 0.000
C4 C5 #7 C6 #8 H6 3 20 20 5 0 -115.798 0.082 0.000 0.000 0.083
C4 C5 #7 C7 #9 H71 3 20 1 5 0 178.857 0.000 0.000 0.000 0.350
C4 C5 #7 C7 #9 H72 3 20 1 5 0 -61.129 0.000 0.000 0.000 0.350
C4 C5 #7 C7 #9 H73 3 20 1 5 0 58.683 0.000 0.000 0.000 0.350
C4 C5 #7 C41 #13 N31 3 20 20 9 0 -22.671 0.137 0.000 0.000 0.200
C4 C5 #7 C41 #13 C51 3 20 20 20 0 -128.918 0.000 0.000 0.000 0.000
C4 C5 #7 C41 #13 H41 3 20 20 5 0 112.243 0.080 0.000 0.000 0.083
O2 C4 #5 N3 #4 H3 7 3 10 28 0 7.550 1.078 1.435 4.975 -0.454
O2 C4 #5 C5 #7 C6 7 3 20 20 0 174.628 0.000 0.000 0.000 0.000
O2 C4 #5 C5 #7 C7 7 3 20 1 0 47.061 0.259 0.000 0.400 0.400
O2 C4 #5 C5 #7 C41 7 3 20 20 0 -81.616 0.000 0.000 0.000 0.000
C5 C4 #5 N3 #4 H3 20 3 10 28 0 -174.522 0.055 0.000 6.000 0.000
C5 C6 #8 N1 #1 C8 20 20 10 1 0 165.765 0.000 0.000 0.000 0.000
C5 C6 #8 C51 #14 N11 20 20 20 40 0 -114.476 0.196 0.000 0.000 0.200
C5 C6 #8 C51 #14 C41 20 20 20 20 4 -9.755 0.000 0.000 0.000 0.000
C5 C6 #8 C51 #14 H51 20 20 20 5 0 108.370 0.260 -0.057 0.000 0.307
C5 C41 #13 N31 #12 C21 20 20 9 3 0 -104.459 0.000 0.000 0.000 0.000
C5 C41 #13 C51 #14 C6 20 20 20 20 4 9.756 0.000 0.000 0.000 0.000
C5 C41 #13 C51 #14 N11 20 20 20 40 0 126.600 0.194 0.000 0.000 0.200
C5 C41 #13 C51 #14 H51 20 20 20 5 0 -108.553 0.261 -0.057 0.000 0.307
C6 N1 #1 C8 #15 C9 20 10 1 1 0 -88.775 0.140 0.000 0.000 0.300
C6 N1 #1 C8 #15 H81 20 10 1 5 0 34.212 0.117 0.000 0.000 0.300
C6 N1 #1 C8 #15 H82 20 10 1 5 0 150.342 0.147 0.000 0.000 0.300
C6 C5 #7 C7 #9 H71 20 20 1 5 0 48.589 0.031 0.000 0.000 0.361
C6 C5 #7 C7 #9 H72 20 20 1 5 0 168.604 0.031 0.000 0.000 0.361
C6 C5 #7 C7 #9 H73 20 20 1 5 0 -71.585 0.032 0.000 0.000 0.361
C6 C5 #7 C41 #13 N31 20 20 20 9 0 96.470 0.133 0.000 0.000 0.200
C6 C5 #7 C41 #13 C51 20 20 20 20 4 -9.777 0.000 0.000 0.000 0.000
C6 C5 #7 C41 #13 H41 20 20 20 5 0 -128.616 0.281 -0.057 0.000 0.307
C6 C51 #14 N11 #10 C21 20 20 40 3 0 85.618 0.115 0.000 0.000 0.297
C6 C51 #14 N11 #10 C10 20 20 40 1 0 -68.530 0.015 0.000 0.000 0.297
C6 C51 #14 C41 #13 N31 20 20 20 9 0 -105.855 0.174 0.000 0.000 0.200
C6 C51 #14 C41 #13 H41 20 20 20 5 0 129.706 0.277 -0.057 0.000 0.307
C7 C5 #7 C6 #8 C51 1 20 20 20 0 -102.552 0.027 -0.063 -0.064 0.140
C7 C5 #7 C6 #8 H6 1 20 20 5 0 11.709 0.385 0.067 0.081 0.347
C7 C5 #7 C41 #13 N31 1 20 20 9 0 -151.255 0.093 0.000 0.000 0.200
C7 C5 #7 C41 #13 C51 1 20 20 20 0 102.498 0.027 -0.063 -0.064 0.140
C7 C5 #7 C41 #13 H41 1 20 20 5 0 -16.341 0.359 0.067 0.081 0.347
N11 C21 #11 N31 #12 C41 40 3 9 20 0 1.314 0.008 0.000 16.000 0.000
N11 C51 #14 C6 #8 H6 40 20 20 5 0 130.146 0.186 0.000 0.000 0.200
N11 C51 #14 C41 #13 N31 40 20 20 9 0 10.989 0.184 0.000 0.000 0.200
N11 C51 #14 C41 #13 H41 40 20 20 5 0 -113.450 0.194 0.000 0.000 0.200
N11 C10 #17 C9 #16 C8 40 1 1 1 0 -61.577 0.001 0.000 0.000 0.300
N11 C10 #17 C9 #16 H91 40 1 1 5 0 61.834 0.001 0.000 0.000 0.300
N11 C10 #17 C9 #16 H92 40 1 1 5 0 178.270 0.001 0.000 0.000 0.300
C21 N11 #10 C51 #14 C41 3 40 20 20 0 -10.227 0.276 0.000 0.000 0.297
C21 N11 #10 C51 #14 H51 3 40 20 5 0 -136.324 0.246 0.000 0.000 0.297
C21 N11 #10 C10 #17 C9 3 40 1 1 0 -67.014 0.008 0.000 0.000 0.250
C21 N11 #10 C10 #17 H101 3 40 1 5 0 170.263 0.016 0.000 0.000 0.250
C21 N11 #10 C10 #17 H102 3 40 1 5 0 54.133 0.006 0.000 0.000 0.250
C21 N31 #12 C41 #13 C51 3 9 20 20 0 -7.683 0.000 0.000 0.000 0.000
C21 N31 #12 C41 #13 H41 3 9 20 5 0 118.689 0.000 0.000 0.000 0.000
N31 C21 #11 N11 #10 C51 9 3 40 20 0 6.259 0.046 0.000 3.900 0.000
N31 C21 #11 N11 #10 C10 9 3 40 1 0 159.395 0.483 0.000 3.900 0.000
N31 C41 #13 C51 #14 H51 9 20 20 5 0 135.836 0.168 0.000 0.000 0.200
C41 C5 #7 C6 #8 C51 20 20 20 20 4 9.793 0.000 0.000 0.000 0.000
C41 C5 #7 C6 #8 H6 20 20 20 5 0 124.054 0.291 -0.057 0.000 0.307
C41 C5 #7 C7 #9 H71 20 20 1 5 0 -49.253 0.028 0.000 0.000 0.361
C41 C5 #7 C7 #9 H72 20 20 1 5 0 70.762 0.028 0.000 0.000 0.361
C41 C5 #7 C7 #9 H73 20 20 1 5 0 -169.427 0.027 0.000 0.000 0.361
C41 N31 #12 C21 #11 H21 20 9 3 5 0 179.386 0.002 0.000 16.000 0.000
C41 C51 #14 C6 #8 H6 20 20 20 5 0 -125.133 0.289 -0.057 0.000 0.307
C41 C51 #14 N11 #10 C10 20 20 40 1 0 -164.375 0.047 0.000 0.000 0.297
C51 C6 #8 N1 #1 C8 20 20 10 1 0 62.308 0.000 0.000 0.000 0.000
C51 N11 #10 C21 #11 H21 20 40 3 5 0 -171.959 0.076 0.000 3.900 0.000
C51 N11 #10 C10 #17 C9 20 40 1 1 0 82.097 0.075 0.000 0.000 0.250
C51 N11 #10 C10 #17 H101 20 40 1 5 0 -40.626 0.059 0.000 0.000 0.250
C51 N11 #10 C10 #17 H102 20 40 1 5 0 -156.756 0.082 0.000 0.000 0.250
C8 N1 #1 C6 #8 H6 1 10 20 5 0 -65.355 0.000 0.000 0.000 0.000
C8 C9 #16 C10 #17 H101 1 1 1 5 0 60.953 -0.007 0.639 -0.630 0.264
C8 C9 #16 C10 #17 H102 1 1 1 5 0 177.241 0.000 0.639 -0.630 0.264
C10 N11 #10 C21 #11 H21 1 40 3 5 0 -18.824 0.406 0.000 3.900 0.000
C10 N11 #10 C51 #14 H51 1 40 20 5 0 69.528 0.018 0.000 0.000 0.297
C10 C9 #16 C8 #15 H81 1 1 1 5 0 -52.661 0.125 0.639 -0.630 0.264
C10 C9 #16 C8 #15 H82 1 1 1 5 0 -170.258 0.003 0.639 -0.630 0.264
H6 C6 #8 C51 #14 H51 5 20 20 5 0 -7.009 0.410 0.000 0.000 0.424
H41 C41 #13 C51 #14 H51 5 20 20 5 0 11.397 0.387 0.000 0.000 0.424
H81 C8 #15 C9 #16 H91 5 1 1 5 0 -175.975 -0.003 0.284 -1.386 0.314
H81 C8 #15 C9 #16 H92 5 1 1 5 0 67.317 -0.972 0.284 -1.386 0.314
H82 C8 #15 C9 #16 H91 5 1 1 5 0 66.428 -0.957 0.284 -1.386 0.314
H82 C8 #15 C9 #16 H92 5 1 1 5 0 -50.280 -0.567 0.284 -1.386 0.314
H91 C9 #16 C10 #17 H101 5 1 1 5 0 -175.636 -0.004 0.284 -1.386 0.314
H91 C9 #16 C10 #17 H102 5 1 1 5 0 -59.348 -0.811 0.284 -1.386 0.314
H92 C9 #16 C10 #17 H101 5 1 1 5 0 -59.200 -0.808 0.284 -1.386 0.314
H92 C9 #16 C10 #17 H102 5 1 1 5 0 57.088 -0.756 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.9756
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-104.493 18.404 55.954 -37.551 -123.076 0.178
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 N1 #1 2.880 1.493 2.548 -1.055 -28.697 3.938 0.070
C4 #5 O1 #3 3.541 -0.052 0.147 -0.200 -22.808 3.776 0.066
O2 #6 N1 #1 4.108 -0.054 0.019 -0.073 26.635 3.717 0.070
O2 #6 C2 #2 3.545 -0.053 0.146 -0.198 -27.248 3.776 0.066
C5 #7 C2 #2 2.943 1.190 2.116 -0.926 3.043 3.961 0.068
C5 #7 O1 #3 4.165 -0.050 0.017 -0.066 -2.380 3.747 0.067
C6 #8 O1 #3 3.663 -0.066 0.089 -0.154 -8.601 3.747 0.067
C6 #8 N3 #4 2.840 1.647 2.760 -1.113 -9.502 3.914 0.070
C6 #8 O2 #6 3.793 -0.066 0.057 -0.123 -8.311 3.747 0.067
C7 #9 N1 #1 3.773 -0.066 0.111 -0.178 0.000 3.914 0.070
C7 #9 C2 #2 4.220 -0.060 0.030 -0.089 0.000 3.961 0.068
C7 #9 N3 #4 3.634 -0.049 0.178 -0.227 0.000 3.914 0.070
C7 #9 O2 #6 2.994 0.403 0.973 -0.570 0.000 3.747 0.067
N11 #10 N1 #1 2.846 1.538 2.628 -1.090 33.417 3.890 0.072
N11 #10 C2 #2 3.724 -0.060 0.141 -0.201 -40.314 3.938 0.070
N11 #10 N3 #4 4.262 -0.057 0.022 -0.079 25.058 3.890 0.072
N11 #10 C4 #5 4.138 -0.064 0.037 -0.101 -30.380 3.938 0.070
N11 #10 C5 #7 3.241 0.214 0.690 -0.477 -2.664 3.914 0.070
N11 #10 C7 #9 4.451 -0.047 0.013 -0.060 0.000 3.914 0.070
C21 #11 N1 #1 3.261 0.212 0.687 -0.475 -25.819 3.938 0.070
C21 #11 C2 #2 3.659 -0.039 0.197 -0.236 27.183 3.984 0.068
C21 #11 O1 #3 4.349 -0.042 0.010 -0.052 -18.934 3.776 0.066
C21 #11 N3 #4 3.911 -0.070 0.076 -0.146 -18.073 3.938 0.070
C21 #11 C4 #5 3.741 -0.055 0.150 -0.205 22.240 3.984 0.068
C21 #11 C5 #7 3.244 0.260 0.755 -0.496 1.763 3.961 0.068
C21 #11 C6 #8 3.109 0.552 1.205 -0.653 7.806 3.961 0.068
N31 #12 N1 #1 3.498 -0.033 0.232 -0.265 40.362 3.841 0.072
N31 #12 C2 #2 3.687 -0.060 0.137 -0.197 -45.192 3.892 0.069
N31 #12 N3 #4 3.472 -0.024 0.254 -0.278 34.046 3.841 0.072
N31 #12 C4 #5 2.923 1.055 1.936 -0.881 -35.623 3.892 0.069
N31 #12 O2 #6 3.522 -0.068 0.115 -0.183 39.056 3.655 0.072
N31 #12 C6 #8 3.051 0.517 1.162 -0.644 -13.316 3.867 0.069
N31 #12 C7 #9 3.826 -0.069 0.079 -0.149 0.000 3.867 0.069
C41 #13 N1 #1 3.211 0.259 0.765 -0.505 -12.824 3.914 0.070
C41 #13 C2 #2 3.750 -0.058 0.136 -0.194 17.307 3.961 0.068
C41 #13 N3 #4 3.499 -0.008 0.282 -0.290 -9.869 3.914 0.070
C41 #13 O2 #6 3.361 -0.013 0.257 -0.270 -11.944 3.747 0.067
C51 #14 C2 #2 3.612 -0.032 0.215 -0.247 11.497 3.961 0.068
C51 #14 N3 #4 3.905 -0.070 0.072 -0.142 -10.080 3.914 0.070
C51 #14 C4 #5 3.475 0.025 0.343 -0.318 9.989 3.961 0.068
C51 #14 C7 #9 3.137 0.434 1.027 -0.593 0.000 3.938 0.068
C8 #15 O1 #3 2.762 1.295 2.253 -0.958 -15.153 3.747 0.067
C8 #15 N3 #4 3.678 -0.057 0.153 -0.210 -9.823 3.914 0.070
C8 #15 C4 #5 4.332 -0.054 0.021 -0.075 13.123 3.961 0.068
C8 #15 C5 #7 3.888 -0.068 0.080 -0.147 1.006 3.938 0.068
C8 #15 N11 #10 3.019 0.741 1.494 -0.753 -16.176 3.914 0.070
C8 #15 C21 #11 3.764 -0.060 0.129 -0.189 11.497 3.961 0.068
C8 #15 N31 #12 4.414 -0.046 0.012 -0.058 -16.454 3.867 0.069
C8 #15 C41 #13 4.233 -0.058 0.027 -0.084 6.678 3.938 0.068
C8 #15 C51 #14 3.159 0.383 0.949 -0.566 5.706 3.938 0.068
C9 #16 C2 #2 3.227 0.289 0.802 -0.513 0.000 3.961 0.068
C9 #16 O1 #3 3.356 -0.010 0.263 -0.273 0.000 3.747 0.067
C9 #16 N3 #4 4.405 -0.049 0.015 -0.064 0.000 3.914 0.070
C9 #16 C5 #7 4.536 -0.043 0.011 -0.054 0.000 3.938 0.068
C9 #16 C6 #8 3.319 0.135 0.547 -0.412 0.000 3.938 0.068
C9 #16 C21 #11 3.154 0.436 1.030 -0.594 0.000 3.961 0.068
C9 #16 N31 #12 4.170 -0.058 0.026 -0.085 0.000 3.867 0.069
C9 #16 C41 #13 4.374 -0.051 0.017 -0.068 0.000 3.938 0.068
C9 #16 C51 #14 3.291 0.167 0.602 -0.435 0.000 3.938 0.068
C10 #17 N1 #1 3.092 0.512 1.157 -0.645 -17.117 3.914 0.070
C10 #17 C2 #2 4.065 -0.066 0.049 -0.114 20.550 3.961 0.068
C10 #17 C5 #7 4.357 -0.052 0.018 -0.070 1.474 3.938 0.068
C10 #17 C6 #8 3.254 0.216 0.685 -0.469 6.260 3.938 0.068
C10 #17 N31 #12 3.626 -0.055 0.156 -0.211 -18.432 3.867 0.069
C10 #17 C41 #13 3.737 -0.059 0.131 -0.191 6.966 3.938 0.068
H3 #18 O1 #3 2.398 -0.019 0.024 -0.043 -21.453 2.443 0.019
H3 #18 O2 #6 2.398 -0.019 0.024 -0.043 -21.454 2.443 0.019
H3 #18 C5 #7 3.384 -0.032 0.022 -0.053 1.422 3.276 0.033
H6 #19 C2 #2 3.232 0.000 0.118 -0.118 0.000 3.633 0.027
H6 #19 N3 #4 3.575 -0.030 0.029 -0.058 0.000 3.563 0.030
H6 #19 C4 #5 3.357 -0.018 0.074 -0.092 0.000 3.633 0.027
H6 #19 C7 #9 2.583 0.750 1.229 -0.479 0.000 3.599 0.028
H6 #19 N11 #10 3.342 -0.024 0.067 -0.090 0.000 3.563 0.030
H6 #19 C41 #13 3.009 0.068 0.248 -0.180 0.000 3.599 0.028
H6 #19 C8 #15 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H6 #19 C9 #16 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028
H6 #19 C10 #17 3.828 -0.025 0.013 -0.037 0.000 3.599 0.028
H21 #20 C41 #13 3.285 -0.014 0.088 -0.102 1.286 3.599 0.028
H21 #20 C51 #14 3.269 -0.012 0.093 -0.105 1.103 3.599 0.028
H21 #20 C9 #16 3.224 -0.005 0.110 -0.115 0.000 3.599 0.028
H21 #20 C10 #17 2.728 0.380 0.718 -0.338 1.986 3.599 0.028
H41 #21 C4 #5 3.381 -0.020 0.068 -0.088 0.000 3.633 0.027
H41 #21 C6 #8 3.060 0.043 0.204 -0.161 0.000 3.599 0.028
H41 #21 C7 #9 2.657 0.535 0.936 -0.400 0.000 3.599 0.028
H41 #21 N11 #10 3.102 0.018 0.164 -0.146 0.000 3.563 0.030
H41 #21 C21 #11 2.970 0.110 0.313 -0.203 0.000 3.633 0.027
H51 #22 N1 #1 3.425 -0.028 0.049 -0.077 0.000 3.563 0.030
H51 #22 C5 #7 2.904 0.143 0.369 -0.226 0.000 3.599 0.028
H51 #22 C7 #9 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028
H51 #22 C21 #11 3.117 0.032 0.181 -0.149 0.000 3.633 0.027
H51 #22 N31 #12 3.289 -0.026 0.066 -0.092 0.000 3.489 0.031
H51 #22 C8 #15 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028
H51 #22 C10 #17 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H51 #22 H6 #19 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H51 #22 H41 #21 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H71 #23 C4 #5 3.507 -0.026 0.043 -0.069 0.000 3.633 0.027
H71 #23 C6 #8 2.725 0.384 0.724 -0.340 0.000 3.599 0.028
H71 #23 C41 #13 2.731 0.373 0.708 -0.335 0.000 3.599 0.028
H71 #23 C51 #14 2.984 0.083 0.273 -0.190 0.000 3.599 0.028
H71 #23 H6 #19 2.509 0.040 0.169 -0.129 0.000 2.970 0.022
H71 #23 H41 #21 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H71 #23 H51 #22 2.869 -0.021 0.034 -0.054 0.000 2.970 0.022
H72 #24 C4 #5 2.801 0.292 0.588 -0.296 0.000 3.633 0.027
H72 #24 O2 #6 2.798 0.051 0.254 -0.204 0.000 3.280 0.036
H72 #24 C6 #8 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H72 #24 C41 #13 2.886 0.161 0.396 -0.236 0.000 3.599 0.028
H72 #24 C51 #14 3.867 -0.024 0.011 -0.035 0.000 3.599 0.028
H72 #24 H41 #21 2.702 -0.010 0.070 -0.080 0.000 2.970 0.022
H73 #25 N3 #4 3.645 -0.029 0.022 -0.051 0.000 3.563 0.030
H73 #25 C4 #5 2.780 0.326 0.638 -0.311 0.000 3.633 0.027
H73 #25 O2 #6 3.204 -0.036 0.049 -0.084 0.000 3.280 0.036
H73 #25 C6 #8 2.889 0.157 0.390 -0.234 0.000 3.599 0.028
H73 #25 C41 #13 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H73 #25 C51 #14 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028
H73 #25 H6 #19 2.659 -0.003 0.085 -0.089 0.000 2.970 0.022
H81 #26 C2 #2 3.298 -0.011 0.092 -0.103 0.000 3.633 0.027
H81 #26 C6 #8 2.597 0.704 1.167 -0.463 0.000 3.599 0.028
H81 #26 N11 #10 3.302 -0.020 0.077 -0.098 0.000 3.563 0.030
H81 #26 C51 #14 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H81 #26 C10 #17 2.753 0.334 0.653 -0.319 0.000 3.599 0.028
H81 #26 H6 #19 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #27 C2 #2 2.574 0.849 1.358 -0.508 0.000 3.633 0.027
H82 #27 O1 #3 2.452 0.588 1.064 -0.476 0.000 3.280 0.036
H82 #27 C6 #8 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028
H82 #27 C10 #17 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H91 #28 N1 #1 2.699 0.405 0.764 -0.359 0.000 3.563 0.030
H91 #28 C2 #2 2.978 0.104 0.304 -0.200 0.000 3.633 0.027
H91 #28 O1 #3 2.886 0.010 0.176 -0.166 0.000 3.280 0.036
H91 #28 C6 #8 3.711 -0.027 0.019 -0.046 0.000 3.599 0.028
H91 #28 N11 #10 2.752 0.308 0.625 -0.317 0.000 3.563 0.030
H91 #28 C21 #11 2.934 0.138 0.357 -0.220 0.000 3.633 0.027
H91 #28 C51 #14 3.720 -0.027 0.018 -0.045 0.000 3.599 0.028
H91 #28 H21 #20 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022
H91 #28 H81 #26 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H91 #28 H82 #27 2.532 0.031 0.152 -0.122 0.000 2.970 0.022
H92 #29 N1 #1 3.402 -0.027 0.053 -0.080 0.000 3.563 0.030
H92 #29 N11 #10 3.394 -0.027 0.055 -0.082 0.000 3.563 0.030
H92 #29 H81 #26 2.540 0.028 0.147 -0.119 0.000 2.970 0.022
H92 #29 H82 #27 2.404 0.104 0.274 -0.170 0.000 2.970 0.022
H101 #30 N1 #1 3.514 -0.030 0.035 -0.065 0.000 3.563 0.030
H101 #30 C6 #8 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028
H101 #30 C21 #11 3.367 -0.019 0.071 -0.090 0.000 3.633 0.027
H101 #30 C51 #14 2.704 0.428 0.786 -0.358 0.000 3.599 0.028
H101 #30 C8 #15 2.801 0.260 0.545 -0.285 0.000 3.599 0.028
H101 #30 H51 #22 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022
H101 #30 H81 #26 2.564 0.019 0.132 -0.112 0.000 2.970 0.022
H101 #30 H91 #28 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H101 #30 H92 #29 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H102 #31 C21 #11 2.772 0.340 0.656 -0.317 0.000 3.633 0.027
H102 #31 C51 #14 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028
H102 #31 C8 #15 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H102 #31 H21 #20 2.623 0.004 0.101 -0.097 0.000 2.970 0.022
H102 #31 H91 #28 2.480 0.054 0.193 -0.139 0.000 2.970 0.022
H102 #31 H92 #29 2.439 0.078 0.234 -0.155 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
MORPHOLINIUM 5-ACETYL-3-CYANO-1,4-DIHYDRO-6-METHYL-4-(2-NIT 981051409
New Structure Name/Conformational Index: DAKBAS
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SM O1 #2 O=CR O2 #3 O2N O3 #4 O2N
N1 #5 NC=C N2 #6 NSP N3 #7 NO2 C1 #8 C=C
C2 #9 C=C C3 #10 C=C C4 #11 CR C5 #12 C=C
C6 #13 CSP C7 #14 CR C8 #15 CB C9 #16 CB
C10 #17 CB C11 #18 CB C12 #19 CB C13 #20 CB
C14 #21 C=OR C15 #22 CR H1 #23 HNCC H4 #24 HC
H17 #25 HC H27 #26 HC H37 #27 HC H9 #28 HC
H10 #29 HC H11 #30 HC H12 #31 HC H115 #32 HC
H215 #33 HC H315 #34 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 O1 #2 7 O2 #3 32 O3 #4 32
N1 #5 40 N2 #6 42 N3 #7 45 C1 #8 2
C2 #9 2 C3 #10 2 C4 #11 1 C5 #12 2
C6 #13 4 C7 #14 1 C8 #15 37 C9 #16 37
C10 #17 37 C11 #18 37 C12 #19 37 C13 #20 37
C14 #21 3 C15 #22 1 H1 #23 28 H4 #24 5
H17 #25 5 H27 #26 5 H37 #27 5 H9 #28 5
H10 #29 5 H11 #30 5 H12 #31 5 H115 #32 5
H215 #33 5 H315 #34 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -1.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000
C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 C13 #20 0.000
C14 #21 0.000 C15 #22 0.000 H1 #23 0.000 H4 #24 0.000
H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.000
H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H115 #32 0.000
H215 #33 0.000 H315 #34 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.950 O1 #2 -0.570 O2 #3 -0.520 O3 #4 -0.520
N1 #5 -0.600 N2 #6 -0.557 N3 #7 0.907 C1 #8 0.050
C2 #9 -0.038 C3 #10 -0.124 C4 #11 0.420 C5 #12 -0.073
C6 #13 0.492 C7 #14 0.138 C8 #15 -0.143 C9 #16 -0.150
C10 #17 -0.150 C11 #18 -0.150 C12 #19 -0.150 C13 #20 0.133
C14 #21 0.495 C15 #22 0.061 H1 #23 0.400 H4 #24 0.000
H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.150
H10 #29 0.150 H11 #30 0.150 H12 #31 0.150 H115 #32 0.000
H215 #33 0.000 H315 #34 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 20.14940
Bond Stretching 6.40871
Angle Bending 21.80696
Out-of-Plane Bending 0.04381
Stretch-Bend -2.19194
Bond Torsion
Rotatable Bonds 9.16312
Ring Bonds -3.25884
Total Torsion 5.90429
Nonbonded
vdW Repulsion 88.08432
vdW Attraction -50.05410
Net vdW 38.03022
Electrostatic -49.85264
RMS gradient = 3.02E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #8 72 2 0 1.753 1.700 0.053 0.748 4.179
O1 #2 C14 #21 7 3 0 1.230 1.222 0.008 0.054 12.950
O2 #3 N3 #7 32 45 0 1.239 1.233 0.006 0.021 9.420
O3 #4 N3 #7 32 45 0 1.239 1.233 0.006 0.024 9.420
N1 #5 C1 #8 40 2 0 1.387 1.370 0.017 0.126 6.110
N1 #5 C2 #9 40 2 0 1.377 1.370 0.007 0.021 6.110
N1 #5 H1 #23 40 28 0 1.017 1.018 -0.001 0.000 6.576
N2 #6 C6 #13 42 4 0 1.163 1.160 0.003 0.011 16.582
N3 #7 C13 #20 45 37 0 1.459 1.431 0.028 0.249 4.705
C1 #8 C5 #12 2 2 0 1.360 1.333 0.027 0.483 9.505
C2 #9 C3 #10 2 2 0 1.347 1.333 0.014 0.134 9.505
C2 #9 C7 #14 2 1 0 1.503 1.482 0.021 0.144 4.539
C3 #10 C4 #11 2 1 0 1.521 1.482 0.039 0.464 4.539
C3 #10 C14 #21 2 3 1 1.481 1.468 0.013 0.058 4.565
C4 #11 C5 #12 1 2 0 1.538 1.482 0.056 0.911 4.539
C4 #11 C8 #15 1 37 0 1.538 1.486 0.052 0.855 4.957
C4 #11 H4 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #12 C6 #13 2 4 1 1.431 1.415 0.016 0.104 5.657
C7 #14 H17 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #14 H27 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #14 H37 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #15 C9 #16 37 37 0 1.413 1.374 0.039 0.563 5.573
C8 #15 C13 #20 37 37 0 1.409 1.374 0.035 0.462 5.573
C9 #16 C10 #17 37 37 0 1.398 1.374 0.024 0.218 5.573
C9 #16 H9 #28 37 5 0 1.092 1.084 0.008 0.025 5.306
C10 #17 C11 #18 37 37 0 1.391 1.374 0.017 0.112 5.573
C10 #17 H10 #29 37 5 0 1.088 1.084 0.004 0.005 5.306
C11 #18 C12 #19 37 37 0 1.393 1.374 0.019 0.133 5.573
C11 #18 H11 #30 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #19 C13 #20 37 37 0 1.407 1.374 0.033 0.416 5.573
C12 #19 H12 #31 37 5 0 1.088 1.084 0.004 0.006 5.306
C14 #21 C15 #22 3 1 0 1.506 1.492 0.014 0.054 4.190
C15 #22 H115 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #22 H215 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #22 H315 #34 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 6.4087
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #5 C2 2 40 2 0 126.833 120.651 6.182 0.799 0.997
C1 N1 #5 H1 2 40 28 0 110.687 111.053 -0.366 0.002 0.767
C2 N1 #5 H1 2 40 28 0 120.267 111.053 9.214 1.336 0.767
O2 N3 #7 O3 32 45 32 0 124.847 128.036 -3.189 0.334 1.467
O2 N3 #7 C13 32 45 37 0 117.653 117.857 -0.204 0.001 1.298
O3 N3 #7 C13 32 45 37 0 117.434 117.857 -0.423 0.005 1.298
S1 C1 #8 N1 72 2 40 0 115.272 135.317 -20.045 8.234 0.820
S1 C1 #8 C5 72 2 2 0 127.279 134.269 -6.990 0.865 0.770
N1 C1 #8 C5 40 2 2 0 117.446 126.830 -9.384 1.590 0.773
N1 C2 #9 C3 40 2 2 0 118.434 126.830 -8.396 1.265 0.773
N1 C2 #9 C7 40 2 1 0 116.025 118.515 -2.490 0.136 0.982
C3 C2 #9 C7 2 2 1 0 125.533 122.141 3.392 0.166 0.672
C2 C3 #10 C4 2 2 1 0 121.230 122.141 -0.911 0.012 0.672
C2 C3 #10 C14 2 2 3 1 120.588 111.297 9.291 0.964 0.545
C4 C3 #10 C14 1 2 3 1 118.137 116.104 2.033 0.062 0.698
C3 C4 #11 C5 2 1 2 0 113.274 111.453 1.821 0.080 1.113
C3 C4 #11 C8 2 1 37 0 110.877 111.446 -0.569 0.007 0.985
C3 C4 #11 H4 2 1 5 0 106.448 110.292 -3.844 0.210 0.632
C5 C4 #11 C8 2 1 37 0 110.884 111.446 -0.562 0.007 0.985
C5 C4 #11 H4 2 1 5 0 104.424 110.292 -5.868 0.497 0.632
C8 C4 #11 H4 37 1 5 0 110.649 109.491 1.158 0.018 0.627
C1 C5 #12 C4 2 2 1 0 121.000 122.141 -1.141 0.019 0.672
C1 C5 #12 C6 2 2 4 1 123.007 121.053 1.954 0.074 0.902
C4 C5 #12 C6 1 2 4 1 115.984 121.613 -5.629 0.611 0.846
N2 C6 #13 C5 42 4 2 1 171.959 180.000 -8.041 0.671 0.474
C2 C7 #14 H17 2 1 5 0 110.084 110.292 -0.208 0.001 0.632
C2 C7 #14 H27 2 1 5 0 113.507 110.292 3.215 0.140 0.632
C2 C7 #14 H37 2 1 5 0 110.011 110.292 -0.281 0.001 0.632
H17 C7 #14 H27 5 1 5 0 107.320 108.836 -1.516 0.026 0.516
H17 C7 #14 H37 5 1 5 0 108.236 108.836 -0.600 0.004 0.516
H27 C7 #14 H37 5 1 5 0 107.504 108.836 -1.332 0.020 0.516
C4 C8 #15 C9 1 37 37 0 118.421 120.419 -1.998 0.071 0.803
C4 C8 #15 C13 1 37 37 0 124.746 120.419 4.327 0.320 0.803
C9 C8 #15 C13 37 37 37 0 116.817 119.977 -3.160 0.150 0.669
C8 C9 #16 C10 37 37 37 0 121.672 119.977 1.695 0.042 0.669
C8 C9 #16 H9 37 37 5 0 119.990 120.571 -0.581 0.004 0.563
C10 C9 #16 H9 37 37 5 0 118.332 120.571 -2.239 0.063 0.563
C9 C10 #17 C11 37 37 37 0 120.281 119.977 0.304 0.001 0.669
C9 C10 #17 H10 37 37 5 0 119.448 120.571 -1.123 0.016 0.563
C11 C10 #17 H10 37 37 5 0 120.269 120.571 -0.302 0.001 0.563
C10 C11 #18 C12 37 37 37 0 119.667 119.977 -0.310 0.001 0.669
C10 C11 #18 H11 37 37 5 0 120.032 120.571 -0.539 0.004 0.563
C12 C11 #18 H11 37 37 5 0 120.301 120.571 -0.270 0.001 0.563
C11 C12 #19 C13 37 37 37 0 119.943 119.977 -0.034 0.000 0.669
C11 C12 #19 H12 37 37 5 0 119.262 120.571 -1.309 0.021 0.563
C13 C12 #19 H12 37 37 5 0 120.795 120.571 0.224 0.001 0.563
N3 C13 #20 C8 45 37 37 0 122.182 112.337 9.845 2.205 1.114
N3 C13 #20 C12 45 37 37 0 116.194 112.337 3.857 0.354 1.114
C8 C13 #20 C12 37 37 37 0 121.617 119.977 1.640 0.039 0.669
O1 C14 #21 C3 7 3 2 1 120.819 122.623 -1.804 0.068 0.936
O1 C14 #21 C15 7 3 1 0 121.867 124.410 -2.543 0.135 0.938
C3 C14 #21 C15 2 3 1 1 117.275 116.853 0.422 0.004 1.106
C14 C15 #22 H115 3 1 5 0 109.371 108.385 0.986 0.014 0.650
C14 C15 #22 H215 3 1 5 0 111.264 108.385 2.879 0.116 0.650
C14 C15 #22 H315 3 1 5 0 109.091 108.385 0.706 0.007 0.650
H115 C15 #22 H215 5 1 5 0 108.400 108.836 -0.436 0.002 0.516
H115 C15 #22 H315 5 1 5 0 109.804 108.836 0.968 0.011 0.516
H215 C15 #22 H315 5 1 5 0 108.895 108.836 0.059 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 21.8070
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #5 C2 2 40 2 0 126.833 6.182 0.017 0.080 0.300
C2 N1 #5 C1 2 40 2 0 126.833 6.182 0.007 0.032 0.300
C1 N1 #5 H1 2 40 28 0 110.687 -0.366 0.017 -0.005 0.342
H1 N1 #5 C1 28 40 2 0 110.687 -0.366 -0.001 0.000 0.156
C2 N1 #5 H1 2 40 28 0 120.267 9.214 0.007 0.055 0.342
H1 N1 #5 C2 28 40 2 0 120.267 9.214 -0.001 -0.003 0.156
O2 N3 #7 O3 32 45 32 0 124.847 -3.189 0.006 -0.013 0.300
O3 N3 #7 O2 32 45 32 0 124.847 -3.189 0.006 -0.014 0.300
O2 N3 #7 C13 32 45 37 0 117.653 -0.204 0.006 -0.001 0.300
C13 N3 #7 O2 37 45 32 0 117.653 -0.204 0.028 -0.004 0.300
O3 N3 #7 C13 32 45 37 0 117.434 -0.423 0.006 -0.002 0.300
C13 N3 #7 O3 37 45 32 0 117.434 -0.423 0.028 -0.009 0.300
S1 C1 #8 N1 72 2 40 0 115.272 -20.045 0.053 -1.323 0.500
N1 C1 #8 S1 40 2 72 0 115.272 -20.045 0.017 -0.260 0.300
S1 C1 #8 C5 72 2 2 0 127.279 -6.990 0.053 -0.461 0.500
C5 C1 #8 S1 2 2 72 0 127.279 -6.990 0.027 -0.144 0.300
N1 C1 #8 C5 40 2 2 0 117.446 -9.384 0.017 -0.158 0.390
C5 C1 #8 N1 2 2 40 0 117.446 -9.384 0.027 -0.186 0.289
N1 C2 #9 C3 40 2 2 0 118.434 -8.396 0.007 -0.057 0.390
C3 C2 #9 N1 2 2 40 0 118.434 -8.396 0.014 -0.086 0.289
N1 C2 #9 C7 40 2 1 0 116.025 -2.490 0.007 -0.013 0.300
C7 C2 #9 N1 1 2 40 0 116.025 -2.490 0.021 -0.040 0.300
C3 C2 #9 C7 2 2 1 0 125.533 3.392 0.014 0.025 0.207
C7 C2 #9 C3 1 2 2 0 125.533 3.392 0.021 0.037 0.203
C2 C3 #10 C4 2 2 1 0 121.230 -0.911 0.014 -0.007 0.207
C4 C3 #10 C2 1 2 2 0 121.230 -0.911 0.039 -0.018 0.203
C2 C3 #10 C14 2 2 3 2 120.588 9.291 0.014 0.051 0.155
C14 C3 #10 C2 3 2 2 2 120.588 9.291 0.013 0.035 0.112
C4 C3 #10 C14 1 2 3 2 118.137 2.033 0.039 0.049 0.244
C14 C3 #10 C4 3 2 1 2 118.137 2.033 0.013 0.020 0.292
C3 C4 #11 C5 2 1 2 0 113.274 1.821 0.039 0.051 0.282
C5 C4 #11 C3 2 1 2 0 113.274 1.821 0.056 0.072 0.282
C3 C4 #11 C8 2 1 37 0 110.877 -0.569 0.039 -0.017 0.300
C8 C4 #11 C3 37 1 2 0 110.877 -0.569 0.052 -0.022 0.300
C3 C4 #11 H4 2 1 5 0 106.448 -3.844 0.039 -0.089 0.234
H4 C4 #11 C3 5 1 2 0 106.448 -3.844 0.002 -0.002 0.088
C5 C4 #11 C8 2 1 37 0 110.884 -0.562 0.056 -0.024 0.300
C8 C4 #11 C5 37 1 2 0 110.884 -0.562 0.052 -0.022 0.300
C5 C4 #11 H4 2 1 5 0 104.424 -5.868 0.056 -0.192 0.234
H4 C4 #11 C5 5 1 2 0 104.424 -5.868 0.002 -0.003 0.088
C8 C4 #11 H4 37 1 5 0 110.649 1.158 0.052 0.043 0.287
H4 C4 #11 C8 5 1 37 0 110.649 1.158 0.002 0.001 0.074
C1 C5 #12 C4 2 2 1 0 121.000 -1.141 0.027 -0.016 0.207
C4 C5 #12 C1 1 2 2 0 121.000 -1.141 0.056 -0.032 0.203
C1 C5 #12 C6 2 2 4 2 123.007 1.954 0.027 0.040 0.300
C6 C5 #12 C1 4 2 2 2 123.007 1.954 0.016 0.024 0.300
C4 C5 #12 C6 1 2 4 2 115.984 -5.629 0.056 -0.237 0.300
C6 C5 #12 C4 4 2 1 2 115.984 -5.629 0.016 -0.069 0.300
C2 C7 #14 H17 2 1 5 0 110.084 -0.208 0.021 -0.003 0.234
H17 C7 #14 C2 5 1 2 0 110.084 -0.208 0.002 0.000 0.088
C2 C7 #14 H27 2 1 5 0 113.507 3.215 0.021 0.040 0.234
H27 C7 #14 C2 5 1 2 0 113.507 3.215 0.000 0.000 0.088
C2 C7 #14 H37 2 1 5 0 110.011 -0.281 0.021 -0.004 0.234
H37 C7 #14 C2 5 1 2 0 110.011 -0.281 0.002 0.000 0.088
H17 C7 #14 H27 5 1 5 0 107.320 -1.516 0.002 -0.001 0.115
H27 C7 #14 H17 5 1 5 0 107.320 -1.516 0.000 0.000 0.115
H17 C7 #14 H37 5 1 5 0 108.236 -0.600 0.002 0.000 0.115
H37 C7 #14 H17 5 1 5 0 108.236 -0.600 0.002 0.000 0.115
H27 C7 #14 H37 5 1 5 0 107.504 -1.332 0.000 0.000 0.115
H37 C7 #14 H27 5 1 5 0 107.504 -1.332 0.002 -0.001 0.115
C4 C8 #15 C9 1 37 37 0 118.421 -1.998 0.052 -0.125 0.485
C9 C8 #15 C4 37 37 1 0 118.421 -1.998 0.039 -0.061 0.311
C4 C8 #15 C13 1 37 37 0 124.746 4.327 0.052 0.272 0.485
C13 C8 #15 C4 37 37 1 0 124.746 4.327 0.035 0.119 0.311
C9 C8 #15 C13 37 37 37 0 116.817 -3.160 0.039 0.127 -0.411
C13 C8 #15 C9 37 37 37 0 116.817 -3.160 0.035 0.115 -0.411
C8 C9 #16 C10 37 37 37 0 121.672 1.695 0.039 -0.068 -0.411
C10 C9 #16 C8 37 37 37 0 121.672 1.695 0.024 -0.042 -0.411
C8 C9 #16 H9 37 37 5 0 119.990 -0.581 0.039 -0.014 0.250
H9 C9 #16 C8 5 37 37 0 119.990 -0.581 0.008 -0.003 0.279
C10 C9 #16 H9 37 37 5 0 118.332 -2.239 0.024 -0.034 0.250
H9 C9 #16 C10 5 37 37 0 118.332 -2.239 0.008 -0.013 0.279
C9 C10 #17 C11 37 37 37 0 120.281 0.304 0.024 -0.007 -0.411
C11 C10 #17 C9 37 37 37 0 120.281 0.304 0.017 -0.005 -0.411
C9 C10 #17 H10 37 37 5 0 119.448 -1.123 0.024 -0.017 0.250
H10 C10 #17 C9 5 37 37 0 119.448 -1.123 0.004 -0.003 0.279
C11 C10 #17 H10 37 37 5 0 120.269 -0.302 0.017 -0.003 0.250
H10 C10 #17 C11 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279
C10 C11 #18 C12 37 37 37 0 119.667 -0.310 0.017 0.005 -0.411
C12 C11 #18 C10 37 37 37 0 119.667 -0.310 0.019 0.006 -0.411
C10 C11 #18 H11 37 37 5 0 120.032 -0.539 0.017 -0.006 0.250
H11 C11 #18 C10 5 37 37 0 120.032 -0.539 0.003 -0.001 0.279
C12 C11 #18 H11 37 37 5 0 120.301 -0.270 0.019 -0.003 0.250
H11 C11 #18 C12 5 37 37 0 120.301 -0.270 0.003 0.000 0.279
C11 C12 #19 C13 37 37 37 0 119.943 -0.034 0.019 0.001 -0.411
C13 C12 #19 C11 37 37 37 0 119.943 -0.034 0.033 0.001 -0.411
C11 C12 #19 H12 37 37 5 0 119.262 -1.309 0.019 -0.015 0.250
H12 C12 #19 C11 5 37 37 0 119.262 -1.309 0.004 -0.004 0.279
C13 C12 #19 H12 37 37 5 0 120.795 0.224 0.033 0.005 0.250
H12 C12 #19 C13 5 37 37 0 120.795 0.224 0.004 0.001 0.279
N3 C13 #20 C8 45 37 37 0 122.182 9.845 0.028 0.207 0.300
C8 C13 #20 N3 37 37 45 0 122.182 9.845 0.035 0.261 0.300
N3 C13 #20 C12 45 37 37 0 116.194 3.857 0.028 0.081 0.300
C12 C13 #20 N3 37 37 45 0 116.194 3.857 0.033 0.097 0.300
C8 C13 #20 C12 37 37 37 0 121.617 1.640 0.035 -0.060 -0.411
C12 C13 #20 C8 37 37 37 0 121.617 1.640 0.033 -0.056 -0.411
O1 C14 #21 C3 7 3 2 1 120.819 -1.804 0.008 -0.028 0.794
C3 C14 #21 O1 2 3 7 1 120.819 -1.804 0.013 -0.013 0.214
O1 C14 #21 C15 7 3 1 0 121.867 -2.543 0.008 -0.042 0.856
C15 C14 #21 O1 1 3 7 0 121.867 -2.543 0.014 -0.013 0.154
C3 C14 #21 C15 2 3 1 2 117.275 0.422 0.013 0.006 0.409
C15 C14 #21 C3 1 3 2 2 117.275 0.422 0.014 0.004 0.246
C14 C15 #22 H115 3 1 5 0 109.371 0.986 0.014 0.005 0.157
H115 C15 #22 C14 5 1 3 0 109.371 0.986 0.000 0.000 0.115
C14 C15 #22 H215 3 1 5 0 111.264 2.879 0.014 0.015 0.157
H215 C15 #22 C14 5 1 3 0 111.264 2.879 0.000 0.000 0.115
C14 C15 #22 H315 3 1 5 0 109.091 0.706 0.014 0.004 0.157
H315 C15 #22 C14 5 1 3 0 109.091 0.706 0.000 0.000 0.115
H115 C15 #22 H215 5 1 5 0 108.400 -0.436 0.000 0.000 0.115
H215 C15 #22 H115 5 1 5 0 108.400 -0.436 0.000 0.000 0.115
H115 C15 #22 H315 5 1 5 0 109.804 0.968 0.000 0.000 0.115
H315 C15 #22 H115 5 1 5 0 109.804 0.968 0.000 0.000 0.115
H215 C15 #22 H315 5 1 5 0 108.895 0.059 0.000 0.000 0.115
H315 C15 #22 H215 5 1 5 0 108.895 0.059 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -2.1919
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 H1 #23 2 40 2 28 15.937 -0.028 -0.005
C1 N1 H1 C2 #9 2 40 28 2 -13.587 -0.020 -0.005
C2 N1 H1 C1 #8 2 40 28 2 14.741 -0.024 -0.005
O2 N3 O3 C13 #20 32 45 32 37 2.678 0.024 0.150
O2 N3 C13 O3 #4 32 45 37 32 -2.481 0.020 0.150
O3 N3 C13 O2 #3 32 45 37 32 2.476 0.020 0.150
S1 C1 N1 C5 #12 72 2 40 2 -0.550 0.000 0.020
S1 C1 C5 N1 #5 72 2 2 40 0.625 0.000 0.020
N1 C1 C5 S1 #1 40 2 2 72 -0.561 0.000 0.020
N1 C2 C3 C7 #14 40 2 2 1 0.893 0.000 0.020
N1 C2 C7 C3 #10 40 2 1 2 -0.874 0.000 0.020
C3 C2 C7 N1 #5 2 2 1 40 0.965 0.000 0.020
C2 C3 C4 C14 #21 2 2 1 3 2.144 0.003 0.026
C2 C3 C14 C4 #11 2 2 3 1 -2.130 0.003 0.026
C4 C3 C14 C2 #9 1 2 3 2 2.079 0.002 0.026
C1 C5 C4 C6 #13 2 2 1 4 -0.948 0.000 0.020
C1 C5 C6 C4 #11 2 2 4 1 0.969 0.000 0.020
C4 C5 C6 C1 #8 1 2 4 2 -0.904 0.000 0.020
C4 C8 C9 C13 #20 1 37 37 37 1.238 0.001 0.040
C4 C8 C13 C9 #16 1 37 37 37 -1.325 0.002 0.040
C9 C8 C13 C4 #11 37 37 37 1 1.220 0.001 0.040
C8 C9 C10 H9 #28 37 37 37 5 -0.790 0.000 0.015
C8 C9 H9 C10 #17 37 37 5 37 0.776 0.000 0.015
C10 C9 H9 C8 #15 37 37 5 37 -0.764 0.000 0.015
C9 C10 C11 H10 #29 37 37 37 5 -0.489 0.000 0.015
C9 C10 H10 C11 #18 37 37 5 37 0.485 0.000 0.015
C11 C10 H10 C9 #16 37 37 5 37 -0.489 0.000 0.015
C10 C11 C12 H11 #30 37 37 37 5 -0.129 0.000 0.015
C10 C11 H11 C12 #19 37 37 5 37 0.129 0.000 0.015
C12 C11 H11 C10 #17 37 37 5 37 -0.130 0.000 0.015
C11 C12 C13 H12 #31 37 37 37 5 0.000 0.000 0.015
C11 C12 H12 C13 #20 37 37 5 37 0.000 0.000 0.015
C13 C12 H12 C11 #18 37 37 5 37 0.000 0.000 0.015
N3 C13 C8 C12 #19 45 37 37 37 -0.781 0.000 0.035
N3 C13 C12 C8 #15 45 37 37 37 0.737 0.000 0.035
C8 C13 C12 N3 #7 37 37 37 45 -0.776 0.000 0.035
O1 C14 C3 C15 #22 7 3 2 1 1.978 0.012 0.138
O1 C14 C15 C3 #10 7 3 1 2 -2.000 0.012 0.138
C3 C14 C15 O1 #2 2 3 1 7 1.911 0.011 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0438
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #8 N1 #5 C2 72 2 40 2 0 168.458 0.148 0.000 3.700 0.000
S1 C1 #8 N1 #5 H1 72 2 40 28 0 5.525 0.034 0.000 3.700 0.000
S1 C1 #8 C5 #12 C4 72 2 2 1 0 179.872 0.000 0.000 12.000 0.000
S1 C1 #8 C5 #12 C6 72 2 2 4 0 -1.259 0.006 0.000 12.000 0.000
O1 C14 #21 C3 #10 C2 7 3 2 2 1 -79.135 2.123 0.362 1.978 0.000
O1 C14 #21 C3 #10 C4 7 3 2 1 1 103.281 1.506 -0.401 2.028 -0.318
O1 C14 #21 C15 #22 H115 7 3 1 5 0 -46.864 -0.159 0.659 -1.407 0.308
O1 C14 #21 C15 #22 H215 7 3 1 5 0 -166.591 -0.030 0.659 -1.407 0.308
O1 C14 #21 C15 #22 H315 7 3 1 5 0 73.250 -0.830 0.659 -1.407 0.308
O2 N3 #7 C13 #20 C8 32 45 37 37 0 -48.765 1.018 0.000 1.800 0.000
O2 N3 #7 C13 #20 C12 32 45 37 37 0 130.364 1.045 0.000 1.800 0.000
O3 N3 #7 C13 #20 C8 32 45 37 37 0 134.030 0.930 0.000 1.800 0.000
O3 N3 #7 C13 #20 C12 32 45 37 37 0 -46.841 0.958 0.000 1.800 0.000
N1 C1 #8 C5 #12 C4 40 2 2 1 0 -0.832 0.003 0.000 12.000 0.000
N1 C1 #8 C5 #12 C6 40 2 2 4 0 178.037 0.014 0.000 12.000 0.000
N1 C2 #9 C3 #10 C4 40 2 2 1 0 1.554 0.009 0.000 12.000 0.000
N1 C2 #9 C3 #10 C14 40 2 2 3 0 -175.955 0.060 0.000 12.000 0.000
N1 C2 #9 C7 #14 H17 40 2 1 5 0 57.723 0.000 0.000 0.000 0.000
N1 C2 #9 C7 #14 H27 40 2 1 5 0 178.034 0.000 0.000 0.000 0.000
N1 C2 #9 C7 #14 H37 40 2 1 5 0 -61.470 0.000 0.000 0.000 0.000
N3 C13 #20 C8 #15 C4 45 37 37 1 0 -3.050 0.020 0.000 7.000 0.000
N3 C13 #20 C8 #15 C9 45 37 37 37 0 178.435 0.005 0.000 7.000 0.000
N3 C13 #20 C12 #19 C11 45 37 37 37 0 -178.708 0.004 0.000 7.000 0.000
N3 C13 #20 C12 #19 H12 45 37 37 5 0 1.256 0.003 0.000 7.000 0.000
C1 N1 #5 C2 #9 C3 2 40 2 2 0 10.641 0.126 0.000 3.700 0.000
C1 N1 #5 C2 #9 C7 2 40 2 1 0 -168.365 0.151 0.000 3.700 0.000
C1 C5 #12 C4 #11 C3 2 2 1 2 0 10.743 -0.755 -0.293 0.115 -0.508
C1 C5 #12 C4 #11 C8 2 2 1 37 0 -114.659 -0.637 0.000 0.000 -0.650
C1 C5 #12 C4 #11 H4 2 2 1 5 0 126.140 -0.686 0.501 -0.410 -0.535
C2 N1 #5 C1 #8 C5 2 40 2 2 0 -10.922 0.133 0.000 3.700 0.000
C2 C3 #10 C4 #11 C5 2 2 1 2 0 -11.145 -0.752 -0.293 0.115 -0.508
C2 C3 #10 C4 #11 C8 2 2 1 37 0 114.261 -0.635 0.000 0.000 -0.650
C2 C3 #10 C4 #11 H4 2 2 1 5 0 -125.332 -0.692 0.501 -0.410 -0.535
C2 C3 #10 C14 #21 C15 2 2 3 1 1 98.640 1.030 -0.325 1.553 -0.487
C3 C2 #9 N1 #5 H1 2 2 40 28 0 172.105 0.049 0.000 3.756 -0.530
C3 C2 #9 C7 #14 H17 2 2 1 5 0 -121.203 -0.714 0.501 -0.410 -0.535
C3 C2 #9 C7 #14 H27 2 2 1 5 0 -0.892 -0.034 0.501 -0.410 -0.535
C3 C2 #9 C7 #14 H37 2 2 1 5 0 119.604 -0.718 0.501 -0.410 -0.535
C3 C4 #11 C5 #12 C6 2 1 2 4 2 -168.202 0.000 0.000 0.000 0.000
C3 C4 #11 C8 #15 C9 2 1 37 37 0 -66.863 0.006 0.000 0.000 0.200
C3 C4 #11 C8 #15 C13 2 1 37 37 0 114.644 0.196 0.000 0.000 0.200
C3 C14 #21 C15 #22 H115 2 3 1 5 2 135.386 0.097 0.000 0.000 0.115
C3 C14 #21 C15 #22 H215 2 3 1 5 2 15.660 0.097 0.000 0.000 0.115
C3 C14 #21 C15 #22 H315 2 3 1 5 2 -104.499 0.097 0.000 0.000 0.115
C4 C3 #10 C2 #9 C7 1 2 2 1 0 -179.544 0.001 -0.403 12.000 0.000
C4 C3 #10 C14 #21 C15 1 2 3 1 1 -78.945 1.956 0.136 1.798 0.630
C4 C8 #15 C9 #16 C10 1 37 37 37 0 -178.185 0.007 0.000 7.000 0.000
C4 C8 #15 C9 #16 H9 1 37 37 5 0 0.903 0.002 0.000 7.000 0.000
C4 C8 #15 C13 #20 C12 1 37 37 37 0 177.868 0.010 0.000 7.000 0.000
C5 C1 #8 N1 #5 H1 2 2 40 28 0 -173.855 0.029 0.000 3.756 -0.530
C5 C4 #11 C3 #10 C14 2 1 2 3 2 166.423 0.000 0.000 0.000 0.000
C5 C4 #11 C8 #15 C9 2 1 37 37 0 59.875 0.000 0.000 0.000 0.200
C5 C4 #11 C8 #15 C13 2 1 37 37 0 -118.619 0.200 0.000 0.000 0.200
C6 C5 #12 C4 #11 C8 4 2 1 37 2 66.396 0.000 0.000 0.000 0.000
C6 C5 #12 C4 #11 H4 4 2 1 5 2 -52.804 0.000 0.000 0.000 0.000
C7 C2 #9 N1 #5 H1 1 2 40 28 0 -6.901 0.053 0.000 3.700 0.000
C7 C2 #9 C3 #10 C14 1 2 2 3 0 2.947 0.032 0.000 12.000 0.000
C8 C4 #11 C3 #10 C14 37 1 2 3 2 -68.170 0.000 0.000 0.000 0.000
C8 C9 #16 C10 #17 C11 37 37 37 37 0 0.016 0.000 0.000 7.000 0.000
C8 C9 #16 C10 #17 H10 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000
C8 C13 #20 C12 #19 C11 37 37 37 37 0 0.427 0.000 0.000 7.000 0.000
C8 C13 #20 C12 #19 H12 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000
C9 C8 #15 C4 #11 H4 37 37 1 5 0 175.260 0.003 0.000 -0.420 0.391
C9 C8 #15 C13 #20 C12 37 37 37 37 0 -0.648 0.001 0.000 7.000 0.000
C9 C10 #17 C11 #18 C12 37 37 37 37 0 -0.260 0.000 0.000 7.000 0.000
C9 C10 #17 C11 #18 H11 37 37 37 5 0 179.591 0.000 0.000 7.000 0.000
C10 C9 #16 C8 #15 C13 37 37 37 37 0 0.428 0.000 0.000 7.000 0.000
C10 C11 #18 C12 #19 C13 37 37 37 37 0 0.043 0.000 0.000 7.000 0.000
C10 C11 #18 C12 #19 H12 37 37 37 5 0 -179.921 0.000 0.000 7.000 0.000
C11 C10 #17 C9 #16 H9 37 37 37 5 0 -179.086 0.002 0.000 7.000 0.000
C12 C11 #18 C10 #17 H10 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000
C13 C8 #15 C4 #11 H4 37 37 1 5 0 -3.234 0.387 0.000 -0.420 0.391
C13 C8 #15 C9 #16 H9 37 37 37 5 0 179.516 0.000 0.000 7.000 0.000
C13 C12 #19 C11 #18 H11 37 37 37 5 0 -179.807 0.000 0.000 7.000 0.000
C14 C3 #10 C4 #11 H4 3 2 1 5 2 52.236 -0.004 0.000 0.000 -0.108
H9 C9 #16 C10 #17 H10 5 37 37 5 0 0.352 0.000 0.000 7.000 0.000
H10 C10 #17 C11 #18 H11 5 37 37 5 0 0.157 0.000 0.000 7.000 0.000
H11 C11 #18 C12 #19 H12 5 37 37 5 0 0.228 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 5.9043
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-2.659 38.030 88.084 -50.054 -49.853 9.163
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 O1 #2 3.793 -0.067 0.033 -0.100 25.614 3.559 0.076
N2 #6 S1 #1 4.024 -0.069 0.339 -0.408 43.141 4.379 0.118
N3 #7 N2 #6 4.334 -0.057 0.022 -0.080 -38.274 3.962 0.072
C1 #8 N2 #6 3.570 0.018 0.329 -0.311 -1.916 4.055 0.068
C2 #9 S1 #1 3.989 -0.005 0.533 -0.539 2.237 4.478 0.127
C2 #9 O1 #2 3.134 0.359 0.876 -0.517 1.703 3.916 0.061
C3 #10 S1 #1 4.589 -0.124 0.093 -0.216 8.419 4.478 0.127
C3 #10 O2 #3 3.636 -0.038 0.185 -0.223 5.800 3.955 0.064
C3 #10 N3 #7 4.051 -0.069 0.085 -0.153 -9.092 4.115 0.069
C3 #10 C1 #8 2.859 3.161 4.765 -1.604 -0.530 4.193 0.068
C4 #11 S1 #1 4.206 -0.108 0.203 -0.311 -23.345 4.393 0.117
C4 #11 O1 #2 3.401 -0.027 0.223 -0.250 -17.272 3.747 0.067
C4 #11 O2 #3 3.018 0.454 1.064 -0.610 -23.633 3.795 0.069
C4 #11 O3 #4 4.078 -0.059 0.027 -0.086 -17.563 3.795 0.069
C4 #11 N1 #5 2.793 1.996 3.232 -1.236 -22.069 3.914 0.070
C4 #11 N2 #6 3.478 0.002 0.304 -0.302 -16.516 3.914 0.070
C4 #11 N3 #7 3.063 0.773 1.540 -0.767 30.467 3.984 0.070
C5 #12 O2 #3 4.311 -0.052 0.021 -0.073 2.899 3.955 0.064
C5 #12 N3 #7 4.159 -0.069 0.060 -0.129 -5.238 4.115 0.069
C5 #12 C2 #9 2.850 3.262 4.897 -1.636 0.240 4.193 0.068
C6 #13 S1 #1 3.207 3.312 5.438 -2.127 -35.743 4.463 0.126
C6 #13 N1 #5 3.692 -0.037 0.206 -0.243 -19.649 4.032 0.068
C6 #13 N3 #7 4.146 -0.069 0.059 -0.128 35.320 4.093 0.070
C6 #13 C2 #9 4.275 -0.066 0.050 -0.116 -1.443 4.174 0.068
C6 #13 C3 #10 3.844 -0.042 0.190 -0.232 -3.896 4.174 0.068
C7 #14 S1 #1 5.021 -0.077 0.020 -0.097 -8.598 4.393 0.117
C7 #14 O1 #2 3.346 -0.006 0.272 -0.278 -7.703 3.747 0.067
C7 #14 C1 #8 3.771 -0.044 0.176 -0.221 0.450 4.075 0.067
C7 #14 C4 #11 3.928 -0.068 0.070 -0.138 3.633 3.938 0.068
C7 #14 C5 #12 4.337 -0.059 0.030 -0.088 -0.766 4.075 0.067
C8 #15 S1 #1 5.102 -0.085 0.023 -0.108 8.786 4.478 0.127
C8 #15 O1 #2 3.509 -0.010 0.238 -0.249 7.631 3.916 0.061
C8 #15 O2 #3 2.942 1.118 1.992 -0.874 6.212 3.955 0.064
C8 #15 O3 #4 3.491 0.012 0.303 -0.290 5.249 3.955 0.064
C8 #15 N1 #5 3.832 -0.058 0.139 -0.196 7.365 4.055 0.068
C8 #15 N2 #6 3.805 -0.054 0.151 -0.206 6.886 4.055 0.068
C8 #15 C1 #8 3.548 0.121 0.523 -0.402 -0.497 4.193 0.068
C8 #15 C2 #9 3.523 0.146 0.567 -0.421 0.382 4.193 0.068
C8 #15 C6 #13 3.098 1.206 2.138 -0.932 -5.586 4.174 0.068
C9 #16 S1 #1 5.067 -0.087 0.025 -0.113 9.248 4.478 0.127
C9 #16 O1 #2 3.932 -0.061 0.058 -0.119 7.131 3.916 0.061
C9 #16 O2 #3 4.278 -0.054 0.023 -0.077 5.985 3.955 0.064
C9 #16 N1 #5 3.852 -0.060 0.130 -0.190 7.660 4.055 0.068
C9 #16 N2 #6 4.461 -0.053 0.020 -0.073 6.151 4.055 0.068
C9 #16 N3 #7 3.768 -0.037 0.209 -0.246 -8.874 4.115 0.069
C9 #16 C1 #8 3.696 0.015 0.323 -0.308 -0.665 4.193 0.068
C9 #16 C2 #9 3.725 0.002 0.295 -0.293 0.504 4.193 0.068
C9 #16 C3 #10 3.123 1.158 2.072 -0.914 1.458 4.193 0.068
C9 #16 C5 #12 3.070 1.433 2.452 -1.019 0.877 4.193 0.068
C9 #16 C6 #13 3.720 -0.003 0.284 -0.287 -6.502 4.174 0.068
C10 #17 N3 #7 4.240 -0.067 0.047 -0.114 -10.532 4.115 0.069
C10 #17 C3 #10 4.426 -0.061 0.034 -0.095 1.378 4.193 0.068
C10 #17 C4 #11 3.840 -0.055 0.141 -0.196 -4.032 4.075 0.067
C10 #17 C5 #12 4.366 -0.064 0.040 -0.104 0.826 4.193 0.068
C10 #17 C6 #13 4.771 -0.044 0.012 -0.056 -5.084 4.174 0.068
C11 #18 O3 #4 4.168 -0.059 0.033 -0.091 6.141 3.955 0.064
C11 #18 N3 #7 3.724 -0.025 0.241 -0.265 -8.978 4.115 0.069
C11 #18 C4 #11 4.377 -0.057 0.026 -0.083 -4.725 4.075 0.067
C11 #18 C8 #15 2.841 3.367 5.035 -1.669 1.854 4.193 0.068
C12 #19 O2 #3 3.412 0.060 0.397 -0.337 5.611 3.955 0.064
C12 #19 O3 #4 2.816 1.884 3.039 -1.155 6.777 3.955 0.064
C12 #19 C3 #10 4.793 -0.045 0.012 -0.056 1.273 4.193 0.068
C12 #19 C4 #11 3.898 -0.061 0.117 -0.178 -3.973 4.075 0.067
C12 #19 C5 #12 4.801 -0.044 0.012 -0.056 0.752 4.193 0.068
C12 #19 C9 #16 2.785 4.095 5.988 -1.893 1.977 4.193 0.068
C13 #20 O1 #2 4.041 -0.058 0.041 -0.099 -6.153 3.916 0.061
C13 #20 N2 #6 4.181 -0.065 0.046 -0.111 -5.816 4.055 0.068
C13 #20 C1 #8 4.831 -0.043 0.011 -0.054 0.452 4.193 0.068
C13 #20 C2 #9 4.785 -0.045 0.012 -0.057 -0.349 4.193 0.068
C13 #20 C3 #10 3.612 0.067 0.425 -0.358 -1.120 4.193 0.068
C13 #20 C5 #12 3.653 0.039 0.372 -0.333 -0.655 4.193 0.068
C13 #20 C6 #13 3.817 -0.035 0.207 -0.243 5.620 4.174 0.068
C13 #20 C10 #17 2.783 4.118 6.019 -1.900 -1.754 4.193 0.068
C14 #21 O2 #3 3.270 0.087 0.464 -0.377 -25.725 3.823 0.068
C14 #21 N1 #5 3.711 -0.058 0.147 -0.205 -19.651 3.938 0.070
C14 #21 N3 #7 4.006 -0.070 0.070 -0.140 36.724 4.006 0.070
C14 #21 C1 #8 4.332 -0.060 0.032 -0.093 1.874 4.095 0.067
C14 #21 C5 #12 3.910 -0.061 0.120 -0.181 -2.277 4.095 0.067
C14 #21 C7 #14 2.976 1.032 1.895 -0.863 5.626 3.961 0.068
C14 #21 C8 #15 3.168 0.678 1.385 -0.707 -5.493 4.095 0.067
C14 #21 C9 #16 3.890 -0.059 0.128 -0.187 -6.253 4.095 0.067
C14 #21 C13 #20 3.827 -0.051 0.157 -0.208 5.634 4.095 0.067
C15 #22 O2 #3 3.191 0.145 0.571 -0.426 -3.250 3.795 0.069
C15 #22 N3 #7 4.253 -0.061 0.030 -0.091 4.270 3.984 0.070
C15 #22 C2 #9 3.430 0.137 0.545 -0.408 -0.167 4.075 0.067
C15 #22 C4 #11 3.354 0.100 0.485 -0.385 1.874 3.938 0.068
C15 #22 C5 #12 4.599 -0.046 0.014 -0.060 -0.319 4.075 0.067
C15 #22 C7 #14 3.803 -0.065 0.106 -0.170 0.727 3.938 0.068
C15 #22 C8 #15 4.181 -0.065 0.048 -0.112 -0.687 4.075 0.067
C15 #22 C13 #20 4.570 -0.048 0.015 -0.063 0.583 4.075 0.067
H1 #23 S1 #1 2.577 0.006 0.132 -0.126 -36.032 2.924 0.028
H1 #23 C3 #10 3.263 -0.029 0.053 -0.082 -3.723 3.403 0.031
H1 #23 C5 #12 3.206 -0.026 0.066 -0.092 -2.239 3.403 0.031
H1 #23 C7 #14 2.596 0.230 0.529 -0.299 5.203 3.276 0.033
H4 #24 O2 #3 2.358 1.215 1.904 -0.689 0.000 3.368 0.034
H4 #24 O3 #4 3.551 -0.031 0.017 -0.049 0.000 3.368 0.034
H4 #24 N1 #5 3.569 -0.030 0.029 -0.059 0.000 3.563 0.030
H4 #24 N2 #6 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030
H4 #24 N3 #7 2.616 0.794 1.286 -0.492 0.000 3.667 0.028
H4 #24 C1 #8 3.202 0.047 0.195 -0.148 0.000 3.793 0.025
H4 #24 C2 #9 3.198 0.048 0.197 -0.149 0.000 3.793 0.025
H4 #24 C6 #13 2.659 0.798 1.270 -0.472 0.000 3.763 0.025
H4 #24 C9 #16 3.446 -0.010 0.082 -0.092 0.000 3.793 0.025
H4 #24 C13 #20 2.731 0.634 1.045 -0.411 0.000 3.793 0.025
H4 #24 C14 #21 2.744 0.390 0.727 -0.338 0.000 3.633 0.027
H4 #24 C15 #22 3.014 0.066 0.244 -0.178 0.000 3.599 0.028
H17 #25 N1 #5 2.720 0.364 0.706 -0.342 0.000 3.563 0.030
H17 #25 C1 #8 3.997 -0.022 0.013 -0.035 0.000 3.793 0.025
H17 #25 C3 #10 3.243 0.032 0.168 -0.136 0.000 3.793 0.025
H17 #25 C14 #21 3.718 -0.027 0.020 -0.047 0.000 3.633 0.027
H17 #25 H1 #23 2.576 -0.013 0.058 -0.072 0.000 2.792 0.021
H27 #26 O1 #2 2.740 0.090 0.323 -0.233 0.000 3.280 0.036
H27 #26 N1 #5 3.389 -0.026 0.056 -0.082 0.000 3.563 0.030
H27 #26 C3 #10 2.724 0.652 1.070 -0.418 0.000 3.793 0.025
H27 #26 C14 #21 2.571 0.862 1.374 -0.512 0.000 3.633 0.027
H27 #26 C15 #22 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
H37 #27 N1 #5 2.745 0.320 0.642 -0.322 0.000 3.563 0.030
H37 #27 C3 #10 3.234 0.035 0.174 -0.139 0.000 3.793 0.025
H37 #27 C14 #21 3.732 -0.027 0.019 -0.046 0.000 3.633 0.027
H37 #27 H1 #23 2.692 -0.020 0.034 -0.054 0.000 2.792 0.021
H9 #28 S1 #1 4.384 -0.035 0.020 -0.055 -10.671 4.182 0.037
H9 #28 N1 #5 3.117 0.013 0.155 -0.142 -9.437 3.563 0.030
H9 #28 C1 #8 3.122 0.085 0.260 -0.174 0.785 3.793 0.025
H9 #28 C2 #9 3.195 0.050 0.199 -0.150 -0.586 3.793 0.025
H9 #28 C3 #10 3.005 0.172 0.395 -0.223 -2.019 3.793 0.025
H9 #28 C4 #11 2.721 0.392 0.736 -0.343 5.661 3.599 0.028
H9 #28 C5 #12 2.910 0.281 0.554 -0.274 -1.232 3.793 0.025
H9 #28 C6 #13 3.794 -0.025 0.023 -0.048 6.377 3.763 0.025
H9 #28 C11 #18 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H9 #28 C12 #19 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H9 #28 C13 #20 3.404 -0.005 0.095 -0.099 1.439 3.793 0.025
H10 #29 C8 #15 3.431 -0.009 0.086 -0.094 -1.540 3.793 0.025
H10 #29 C12 #19 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H10 #29 C13 #20 3.871 -0.024 0.019 -0.043 1.690 3.793 0.025
H10 #29 H9 #28 2.451 0.071 0.221 -0.150 2.241 2.970 0.022
H11 #30 C8 #15 3.928 -0.023 0.016 -0.039 -1.797 3.793 0.025
H11 #30 C9 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H11 #30 C13 #20 3.412 -0.006 0.092 -0.098 1.435 3.793 0.025
H11 #30 H10 #29 2.483 0.053 0.191 -0.138 2.212 2.970 0.022
H12 #31 O2 #3 3.649 -0.029 0.012 -0.041 -7.003 3.368 0.034
H12 #31 O3 #4 2.622 0.318 0.668 -0.350 -9.695 3.368 0.034
H12 #31 N3 #7 2.635 0.731 1.201 -0.469 12.619 3.667 0.028
H12 #31 C8 #15 3.444 -0.010 0.082 -0.092 -1.534 3.793 0.025
H12 #31 C9 #16 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H12 #31 C10 #17 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H12 #31 H11 #30 2.473 0.058 0.200 -0.142 2.221 2.970 0.022
H115 #32 O1 #2 2.649 0.182 0.471 -0.290 0.000 3.280 0.036
H115 #32 O2 #3 2.793 0.102 0.335 -0.233 0.000 3.368 0.034
H115 #32 N3 #7 3.962 -0.023 0.010 -0.033 0.000 3.667 0.028
H115 #32 C3 #10 3.349 0.004 0.115 -0.111 0.000 3.793 0.025
H215 #33 O1 #2 3.272 -0.036 0.037 -0.073 0.000 3.280 0.036
H215 #33 O2 #3 3.073 -0.017 0.108 -0.125 0.000 3.368 0.034
H215 #33 C2 #9 3.474 -0.013 0.074 -0.087 0.000 3.793 0.025
H215 #33 C3 #10 2.617 1.013 1.551 -0.539 0.000 3.793 0.025
H215 #33 C4 #11 3.076 0.037 0.192 -0.156 0.000 3.599 0.028
H215 #33 H4 #24 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H315 #34 O1 #2 2.801 0.049 0.250 -0.202 0.000 3.280 0.036
H315 #34 C2 #9 3.677 -0.024 0.036 -0.060 0.000 3.793 0.025
H315 #34 C3 #10 3.153 0.068 0.232 -0.163 0.000 3.793 0.025
H315 #34 C7 #14 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028
H315 #34 H27 #26 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
6-AZIDOTETRAZOLO(5,1-A)PHTHALAZINE 981051409
New Structure Name/Conformational Index: DAKCEX
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL
N5 #5 N=C C6 #6 C=N C7 #7 CB C8 #8 CB
C9 #9 C5A C10 #10 CB C11 #11 CB C12 #12 CB
C13 #13 CB N14 #14 N=N N15 #15 =N= N16 #16 NAZT
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39
N5 #5 9 C6 #6 3 C7 #7 37 C8 #8 37
C9 #9 63 C10 #10 37 C11 #11 37 C12 #12 37
C13 #13 37 N14 #14 9 N15 #15 53 N16 #16 47
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 N14 #14 0.000 N15 #15 0.000 N16 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772
N5 #5 -0.652 C6 #6 0.575 C7 #7 0.086 C8 #8 0.000
C9 #9 0.186 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150
C13 #13 -0.150 N14 #14 -0.529 N15 #15 0.688 N16 #16 -0.370
H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 17.35025
Bond Stretching 3.57656
Angle Bending 9.76733
Out-of-Plane Bending 0.00000
Stretch-Bend -0.98212
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 52.72598
vdW Attraction -24.23762
Net vdW 28.48836
Electrostatic -23.49987
RMS gradient = 3.78E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 66 66 0 1.372 1.368 0.004 0.005 3.874
N1 #1 C9 #9 66 63 0 1.329 1.313 0.016 0.143 8.326
N2 #2 N3 #3 66 65 0 1.322 1.323 -0.001 0.000 7.243
N3 #3 N4 #4 65 39 0 1.335 1.339 -0.004 0.006 5.513
N4 #4 N5 #5 39 9 1 1.354 1.337 0.017 0.098 4.685
N4 #4 C9 #9 39 63 0 1.397 1.364 0.033 0.472 6.301
N5 #5 C6 #6 9 3 0 1.301 1.290 0.011 0.087 10.077
C6 #6 C7 #7 3 37 1 1.509 1.457 0.052 0.777 4.488
C6 #6 N14 #14 3 9 1 1.373 1.364 0.009 0.035 6.273
C7 #7 C8 #8 37 37 0 1.405 1.374 0.031 0.358 5.573
C7 #7 C10 #10 37 37 0 1.398 1.374 0.024 0.228 5.573
C8 #8 C9 #9 37 63 0 1.401 1.372 0.029 0.350 6.095
C8 #8 C13 #13 37 37 0 1.405 1.374 0.031 0.354 5.573
C10 #10 C11 #11 37 37 0 1.400 1.374 0.026 0.256 5.573
C10 #10 H4 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C11 #11 C12 #12 37 37 0 1.399 1.374 0.025 0.232 5.573
C11 #11 H3 #19 37 5 0 1.089 1.084 0.005 0.008 5.306
C12 #12 C13 #13 37 37 0 1.393 1.374 0.019 0.147 5.573
C12 #12 H2 #18 37 5 0 1.088 1.084 0.004 0.007 5.306
C13 #13 H1 #17 37 5 0 1.088 1.084 0.004 0.007 5.306
N14 #14 N15 #15 9 53 0 1.244 1.242 0.002 0.003 7.291
N15 #15 N16 #16 53 47 0 1.140 1.140 0.000 0.000 12.192
TOTAL BOND STRAIN ENERGY = 3.5766
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C9 66 66 63 0 107.401 106.735 0.666 0.014 1.406
N1 N2 #2 N3 66 66 65 0 111.156 111.306 -0.150 0.001 1.932
N2 N3 #3 N4 66 65 39 0 105.319 106.360 -1.041 0.038 1.589
N3 N4 #4 N5 65 39 9 1 122.481 122.487 -0.006 0.000 1.170
N3 N4 #4 C9 65 39 63 0 110.621 112.087 -1.466 0.061 1.284
N5 N4 #4 C9 9 39 63 1 126.898 127.725 -0.827 0.015 0.981
N4 N5 #5 C6 39 9 3 1 113.995 108.538 5.457 0.876 1.396
N5 C6 #6 C7 9 3 37 1 124.633 119.569 5.064 0.541 0.997
N5 C6 #6 N14 9 3 9 1 120.337 120.094 0.243 0.001 1.119
C7 C6 #6 N14 37 3 9 2 115.030 114.740 0.290 0.002 1.060
C6 C7 #7 C8 3 37 37 1 118.772 114.475 4.297 0.313 0.798
C6 C7 #7 C10 3 37 37 1 122.272 114.475 7.797 1.006 0.798
C8 C7 #7 C10 37 37 37 0 118.956 119.977 -1.021 0.015 0.669
C7 C8 #8 C9 37 37 63 0 114.988 111.243 3.745 0.143 0.478
C7 C8 #8 C13 37 37 37 0 121.411 119.977 1.434 0.030 0.669
C9 C8 #8 C13 63 37 37 0 123.601 111.243 12.358 1.462 0.478
N1 C9 #9 N4 66 63 39 0 105.502 110.865 -5.363 0.662 1.012
N1 C9 #9 C8 66 63 37 0 133.782 140.668 -6.886 0.808 0.742
N4 C9 #9 C8 39 63 37 0 120.715 132.046 -11.331 3.071 1.011
C7 C10 #10 C11 37 37 37 0 119.879 119.977 -0.098 0.000 0.669
C7 C10 #10 H4 37 37 5 0 121.176 120.571 0.605 0.004 0.563
C11 C10 #10 H4 37 37 5 0 118.946 120.571 -1.625 0.033 0.563
C10 C11 #11 C12 37 37 37 0 120.652 119.977 0.675 0.007 0.669
C10 C11 #11 H3 37 37 5 0 119.730 120.571 -0.841 0.009 0.563
C12 C11 #11 H3 37 37 5 0 119.618 120.571 -0.953 0.011 0.563
C11 C12 #12 C13 37 37 37 0 120.232 119.977 0.255 0.001 0.669
C11 C12 #12 H2 37 37 5 0 119.869 120.571 -0.702 0.006 0.563
C13 C12 #12 H2 37 37 5 0 119.899 120.571 -0.672 0.006 0.563
C8 C13 #13 C12 37 37 37 0 118.871 119.977 -1.106 0.018 0.669
C8 C13 #13 H1 37 37 5 0 120.857 120.571 0.286 0.001 0.563
C12 C13 #13 H1 37 37 5 0 120.272 120.571 -0.299 0.001 0.563
C6 N14 #14 N15 3 9 53 1 114.884 110.578 4.306 0.533 1.351
N14 N15 #15 N16 9 53 47 0 177.658 180.000 -2.342 0.078 0.649
TOTAL ANGLE STRAIN ENERGY = 9.7673
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C9 66 66 63 0 107.401 0.666 0.004 0.001 0.077
C9 N1 #1 N2 63 66 66 0 107.401 0.666 0.016 0.006 0.234
N1 N2 #2 N3 66 66 65 0 111.156 -0.150 0.004 0.000 0.101
N3 N2 #2 N1 65 66 66 0 111.156 -0.150 -0.001 0.000 0.199
N2 N3 #3 N4 66 65 39 0 105.319 -1.041 -0.001 0.000 0.258
N4 N3 #3 N2 39 65 66 0 105.319 -1.041 -0.004 0.004 0.397
N3 N4 #4 N5 65 39 9 1 122.481 -0.006 -0.004 0.000 0.300
N5 N4 #4 N3 9 39 65 1 122.481 -0.006 0.017 0.000 0.300
N3 N4 #4 C9 65 39 63 0 110.621 -1.466 -0.004 0.007 0.506
C9 N4 #4 N3 63 39 65 0 110.621 -1.466 0.033 -0.091 0.741
N5 N4 #4 C9 9 39 63 1 126.898 -0.827 0.017 -0.011 0.300
C9 N4 #4 N5 63 39 9 1 126.898 -0.827 0.033 -0.021 0.300
N4 N5 #5 C6 39 9 3 2 113.995 5.457 0.017 0.071 0.300
C6 N5 #5 N4 3 9 39 2 113.995 5.457 0.011 0.046 0.300
N5 C6 #6 C7 9 3 37 2 124.633 5.064 0.011 0.042 0.300
C7 C6 #6 N5 37 3 9 2 124.633 5.064 0.052 0.197 0.300
N5 C6 #6 N14 9 3 9 1 120.337 0.243 0.011 0.002 0.300
N14 C6 #6 N5 9 3 9 1 120.337 0.243 0.009 0.002 0.300
C7 C6 #6 N14 37 3 9 3 115.030 0.290 0.052 0.011 0.300
N14 C6 #6 C7 9 3 37 3 115.030 0.290 0.009 0.002 0.300
C6 C7 #7 C8 3 37 37 1 118.772 4.297 0.052 0.100 0.179
C8 C7 #7 C6 37 37 3 1 118.772 4.297 0.031 0.072 0.217
C6 C7 #7 C10 3 37 37 1 122.272 7.797 0.052 0.181 0.179
C10 C7 #7 C6 37 37 3 1 122.272 7.797 0.024 0.104 0.217
C8 C7 #7 C10 37 37 37 0 118.956 -1.021 0.031 0.032 -0.411
C10 C7 #7 C8 37 37 37 0 118.956 -1.021 0.024 0.026 -0.411
C7 C8 #8 C9 37 37 63 0 114.988 3.745 0.031 -0.050 -0.173
C9 C8 #8 C7 63 37 37 0 114.988 3.745 0.029 -0.059 -0.215
C7 C8 #8 C13 37 37 37 0 121.411 1.434 0.031 -0.046 -0.411
C13 C8 #8 C7 37 37 37 0 121.411 1.434 0.031 -0.045 -0.411
C9 C8 #8 C13 63 37 37 0 123.601 12.358 0.029 -0.194 -0.215
C13 C8 #8 C9 37 37 63 0 123.601 12.358 0.031 -0.164 -0.173
N1 C9 #9 N4 66 63 39 0 105.502 -5.363 0.016 -0.111 0.525
N4 C9 #9 N1 39 63 66 0 105.502 -5.363 0.033 -0.196 0.436
N1 C9 #9 C8 66 63 37 0 133.782 -6.886 0.016 -0.082 0.300
C8 C9 #9 N1 37 63 66 0 133.782 -6.886 0.029 -0.151 0.300
N4 C9 #9 C8 39 63 37 0 120.715 -11.331 0.033 -0.496 0.523
C8 C9 #9 N4 37 63 39 0 120.715 -11.331 0.029 -0.147 0.178
C7 C10 #10 C11 37 37 37 0 119.879 -0.098 0.024 0.002 -0.411
C11 C10 #10 C7 37 37 37 0 119.879 -0.098 0.026 0.003 -0.411
C7 C10 #10 H4 37 37 5 0 121.176 0.605 0.024 0.009 0.250
H4 C10 #10 C7 5 37 37 0 121.176 0.605 0.004 0.002 0.279
C11 C10 #10 H4 37 37 5 0 118.946 -1.625 0.026 -0.026 0.250
H4 C10 #10 C11 5 37 37 0 118.946 -1.625 0.004 -0.004 0.279
C10 C11 #11 C12 37 37 37 0 120.652 0.675 0.026 -0.018 -0.411
C12 C11 #11 C10 37 37 37 0 120.652 0.675 0.025 -0.017 -0.411
C10 C11 #11 H3 37 37 5 0 119.730 -0.841 0.026 -0.014 0.250
H3 C11 #11 C10 5 37 37 0 119.730 -0.841 0.005 -0.003 0.279
C12 C11 #11 H3 37 37 5 0 119.618 -0.953 0.025 -0.015 0.250
H3 C11 #11 C12 5 37 37 0 119.618 -0.953 0.005 -0.003 0.279
C11 C12 #12 C13 37 37 37 0 120.232 0.255 0.025 -0.006 -0.411
C13 C12 #12 C11 37 37 37 0 120.232 0.255 0.019 -0.005 -0.411
C11 C12 #12 H2 37 37 5 0 119.869 -0.702 0.025 -0.011 0.250
H2 C12 #12 C11 5 37 37 0 119.869 -0.702 0.004 -0.002 0.279
C13 C12 #12 H2 37 37 5 0 119.899 -0.672 0.019 -0.008 0.250
H2 C12 #12 C13 5 37 37 0 119.899 -0.672 0.004 -0.002 0.279
C8 C13 #13 C12 37 37 37 0 118.871 -1.106 0.031 0.035 -0.411
C12 C13 #13 C8 37 37 37 0 118.871 -1.106 0.019 0.022 -0.411
C8 C13 #13 H1 37 37 5 0 120.857 0.286 0.031 0.006 0.250
H1 C13 #13 C8 5 37 37 0 120.857 0.286 0.004 0.001 0.279
C12 C13 #13 H1 37 37 5 0 120.272 -0.299 0.019 -0.004 0.250
H1 C13 #13 C12 5 37 37 0 120.272 -0.299 0.004 -0.001 0.279
C6 N14 #14 N15 3 9 53 1 114.884 4.306 0.009 0.029 0.300
N15 N14 #14 C6 53 9 3 1 114.884 4.306 0.002 0.007 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9821
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N3 N4 N5 C9 #9 65 39 9 63 0.000 0.000 0.020
N3 N4 C9 N5 #5 65 39 63 9 0.000 0.000 0.020
N5 N4 C9 N3 #3 9 39 63 65 0.000 0.000 0.020
N5 C6 C7 N14 #14 9 3 37 9 0.000 0.000 0.130
N5 C6 N14 C7 #7 9 3 9 37 0.000 0.000 0.130
C7 C6 N14 N5 #5 37 3 9 9 0.000 0.000 0.130
C6 C7 C8 C10 #10 3 37 37 37 0.000 0.000 0.027
C6 C7 C10 C8 #8 3 37 37 37 0.000 0.000 0.027
C8 C7 C10 C6 #6 37 37 37 3 0.000 0.000 0.027
C7 C8 C9 C13 #13 37 37 63 37 0.000 0.000 0.035
C7 C8 C13 C9 #9 37 37 37 63 0.000 0.000 0.035
C9 C8 C13 C7 #7 63 37 37 37 0.000 0.000 0.035
N1 C9 N4 C8 #8 66 63 39 37 0.000 0.000 0.050
N1 C9 C8 N4 #4 66 63 37 39 0.000 0.000 0.050
N4 C9 C8 N1 #1 39 63 37 66 0.000 0.000 0.050
C7 C10 C11 H4 #20 37 37 37 5 0.000 0.000 0.015
C7 C10 H4 C11 #11 37 37 5 37 0.000 0.000 0.015
C11 C10 H4 C7 #7 37 37 5 37 0.000 0.000 0.015
C10 C11 C12 H3 #19 37 37 37 5 0.000 0.000 0.015
C10 C11 H3 C12 #12 37 37 5 37 0.000 0.000 0.015
C12 C11 H3 C10 #10 37 37 5 37 0.000 0.000 0.015
C11 C12 C13 H2 #18 37 37 37 5 0.000 0.000 0.015
C11 C12 H2 C13 #13 37 37 5 37 0.000 0.000 0.015
C13 C12 H2 C11 #11 37 37 5 37 0.000 0.000 0.015
C8 C13 C12 H1 #17 37 37 37 5 0.000 0.000 0.015
C8 C13 H1 C12 #12 37 37 5 37 0.000 0.000 0.015
C12 C13 H1 C8 #8 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 N4 66 66 65 39 0 0.003 0.000 0.000 7.000 0.000
N1 C9 #9 N4 #4 N3 66 63 39 65 0 0.002 0.000 0.000 4.000 0.000
N1 C9 #9 N4 #4 N5 66 63 39 9 0 179.999 0.000 0.000 4.000 0.000
N1 C9 #9 C8 #8 C7 66 63 37 37 0 -180.000 0.000 0.000 7.000 0.000
N1 C9 #9 C8 #8 C13 66 63 37 37 0 0.001 0.000 0.000 7.000 0.000
N2 N1 #1 C9 #9 N4 66 66 63 39 0 0.000 0.000 0.000 7.000 0.000
N2 N1 #1 C9 #9 C8 66 66 63 37 0 180.000 0.000 0.000 7.000 0.000
N2 N3 #3 N4 #4 N5 66 65 39 9 0 180.000 0.000 0.000 4.000 0.000
N2 N3 #3 N4 #4 C9 66 65 39 63 0 -0.003 0.000 0.000 4.000 0.000
N3 N2 #2 N1 #1 C9 65 66 66 63 0 -0.002 0.000 0.000 7.000 0.000
N3 N4 #4 N5 #5 C6 65 39 9 3 1 179.998 0.000 0.000 6.000 0.000
N3 N4 #4 C9 #9 C8 65 39 63 37 0 -179.998 0.000 0.000 4.000 0.000
N4 N5 #5 C6 #6 C7 39 9 3 37 0 0.000 0.000 0.000 16.000 0.000
N4 N5 #5 C6 #6 N14 39 9 3 9 0 -179.998 0.000 0.000 16.000 0.000
N4 C9 #9 C8 #8 C7 39 63 37 37 0 0.000 0.000 0.000 7.000 0.000
N4 C9 #9 C8 #8 C13 39 63 37 37 0 -179.999 0.000 0.000 7.000 0.000
N5 N4 #4 C9 #9 C8 9 39 63 37 0 -0.001 0.000 0.000 4.000 0.000
N5 C6 #6 C7 #7 C8 9 3 37 37 1 -0.001 0.000 0.000 2.500 0.000
N5 C6 #6 C7 #7 C10 9 3 37 37 1 180.000 0.000 0.000 2.500 0.000
N5 C6 #6 N14 #14 N15 9 3 9 53 1 -0.008 0.000 0.000 1.800 0.000
C6 N5 #5 N4 #4 C9 3 9 39 63 1 0.000 0.000 0.000 6.000 0.000
C6 C7 #7 C8 #8 C9 3 37 37 63 0 0.001 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C13 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000
C6 C7 #7 C10 #10 C11 3 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
C6 C7 #7 C10 #10 H4 3 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C7 C6 #6 N14 #14 N15 37 3 9 53 1 179.994 0.000 0.000 1.800 0.000
C7 C8 #8 C13 #13 C12 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C7 C8 #8 C13 #13 H1 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C7 C10 #10 C11 #11 C12 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C7 C10 #10 C11 #11 H3 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 N14 37 37 3 9 1 179.998 0.000 0.000 2.500 0.000
C8 C7 #7 C10 #10 C11 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C8 C7 #7 C10 #10 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C8 C13 #13 C12 #12 C11 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C8 C13 #13 C12 #12 H2 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 C10 63 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
C9 C8 #8 C13 #13 C12 63 37 37 37 0 179.998 0.000 0.000 7.000 0.000
C9 C8 #8 C13 #13 H1 63 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C10 C7 #7 C6 #6 N14 37 37 3 9 1 -0.002 0.000 0.000 2.500 0.000
C10 C7 #7 C8 #8 C13 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 C13 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 H2 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H1 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C12 C11 #11 C10 #10 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C13 C12 #12 C11 #11 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
H1 C13 #13 C12 #12 H2 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
H2 C12 #12 C11 #11 H3 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
H3 C11 #11 C10 #10 H4 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
4.988 28.488 52.726 -24.238 -23.500 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 N1 #1 3.488 -0.058 0.155 -0.213 15.516 3.709 0.071
N5 #5 N2 #2 3.415 -0.044 0.201 -0.245 0.000 3.709 0.071
C6 #6 N1 #1 3.998 -0.062 0.037 -0.099 -15.941 3.823 0.067
C6 #6 N2 #2 4.317 -0.046 0.014 -0.060 0.000 3.823 0.067
C6 #6 N3 #3 3.481 0.010 0.321 -0.311 -16.944 3.938 0.070
C7 #7 N1 #1 3.671 -0.044 0.161 -0.205 -1.951 3.955 0.063
C7 #7 N2 #2 4.450 -0.044 0.014 -0.058 0.000 3.955 0.063
C7 #7 N3 #3 4.034 -0.068 0.072 -0.140 -2.930 4.055 0.068
C7 #7 N4 #4 2.709 4.322 6.295 -1.973 6.004 4.095 0.069
C8 #8 N2 #2 3.567 -0.018 0.228 -0.247 0.000 3.955 0.063
C8 #8 N3 #3 3.563 0.021 0.337 -0.315 0.000 4.055 0.068
C8 #8 N5 #5 2.929 1.467 2.489 -1.021 0.000 4.015 0.066
C9 #9 C6 #6 2.723 3.995 5.849 -1.854 9.627 4.095 0.067
C10 #10 N4 #4 4.107 -0.069 0.066 -0.135 -9.246 4.095 0.069
C10 #10 N5 #5 3.748 -0.050 0.158 -0.208 6.414 4.015 0.066
C10 #10 C9 #9 3.656 0.037 0.368 -0.331 -1.880 4.193 0.068
C11 #11 C6 #6 3.823 -0.051 0.159 -0.210 -5.544 4.095 0.067
C11 #11 C8 #8 2.776 4.226 6.159 -1.933 0.000 4.193 0.068
C11 #11 C9 #9 4.174 -0.068 0.072 -0.140 -2.199 4.193 0.068
C12 #12 N1 #1 4.488 -0.043 0.012 -0.055 3.711 3.955 0.063
C12 #12 C6 #6 4.318 -0.061 0.034 -0.095 -6.555 4.095 0.067
C12 #12 C7 #7 2.810 3.760 5.551 -1.791 -1.126 4.193 0.068
C12 #12 C9 #9 3.720 0.004 0.300 -0.296 -1.848 4.193 0.068
C13 #13 N1 #1 3.105 0.510 1.115 -0.605 4.003 3.955 0.063
C13 #13 N2 #2 4.404 -0.047 0.016 -0.062 0.000 3.955 0.063
C13 #13 N4 #4 3.740 -0.035 0.214 -0.249 -7.606 4.095 0.069
C13 #13 N5 #5 4.333 -0.056 0.025 -0.080 7.409 4.015 0.066
C13 #13 C6 #6 3.815 -0.049 0.163 -0.213 -5.556 4.095 0.067
C13 #13 C10 #10 2.814 3.704 5.477 -1.773 1.957 4.193 0.068
N14 #14 N4 #4 3.514 -0.022 0.256 -0.278 -28.522 3.892 0.071
N14 #14 C8 #8 3.712 -0.043 0.178 -0.222 0.000 4.015 0.066
N14 #14 C9 #9 4.093 -0.065 0.052 -0.117 -7.907 4.015 0.066
N14 #14 C10 #10 2.837 2.120 3.372 -1.252 6.844 4.015 0.066
N14 #14 C11 #11 4.237 -0.060 0.033 -0.093 6.146 4.015 0.066
N15 #15 N4 #4 3.903 -0.072 0.081 -0.153 44.592 3.938 0.072
N15 #15 N5 #5 2.554 4.306 6.303 -1.997 -42.904 3.841 0.072
N15 #15 C7 #7 3.557 0.025 0.343 -0.319 4.094 4.055 0.068
N15 #15 C10 #10 4.081 -0.068 0.063 -0.130 -8.295 4.055 0.068
N16 #16 N4 #4 4.573 -0.044 0.010 -0.054 -20.505 3.938 0.072
N16 #16 N5 #5 3.240 0.140 0.575 -0.435 24.350 3.841 0.072
N16 #16 C6 #6 3.231 0.259 0.763 -0.504 -16.144 3.938 0.070
N16 #16 C7 #7 4.654 -0.044 0.011 -0.055 -2.252 4.055 0.068
H1 #17 N1 #1 2.886 0.040 0.223 -0.183 -5.735 3.368 0.034
H1 #17 C7 #7 3.437 -0.009 0.084 -0.093 0.924 3.793 0.025
H1 #17 C9 #9 2.748 0.589 0.984 -0.395 2.490 3.793 0.025
H1 #17 C10 #10 3.902 -0.024 0.017 -0.041 -1.891 3.793 0.025
H1 #17 C11 #11 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025
H2 #18 C7 #7 3.898 -0.024 0.017 -0.041 1.088 3.793 0.025
H2 #18 C8 #8 3.400 -0.004 0.096 -0.100 0.000 3.793 0.025
H2 #18 C10 #10 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H2 #18 H1 #17 2.485 0.052 0.190 -0.138 2.211 2.970 0.022
H3 #19 C7 #7 3.407 -0.005 0.094 -0.099 0.932 3.793 0.025
H3 #19 C8 #8 3.865 -0.024 0.019 -0.043 0.000 3.793 0.025
H3 #19 C13 #13 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #19 H2 #18 2.479 0.055 0.195 -0.140 2.216 2.970 0.022
H4 #20 C6 #6 2.788 0.312 0.617 -0.305 7.565 3.633 0.027
H4 #20 C8 #8 3.412 -0.006 0.092 -0.098 0.000 3.793 0.025
H4 #20 C12 #12 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025
H4 #20 C13 #13 3.901 -0.024 0.017 -0.041 -1.891 3.793 0.025
H4 #20 N14 #14 2.521 0.772 1.282 -0.510 -10.249 3.489 0.031
H4 #20 N15 #15 3.709 -0.028 0.018 -0.046 9.116 3.563 0.030
H4 #20 H3 #19 2.466 0.062 0.206 -0.144 2.227 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-(1,2,3-BENZOTHIADIAZOL-5-YL)-7-CHLORO-4-OXO-1,2,3,4-TETRA 981051409
New Structure Name/Conformational Index: DAKDOI
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 19
PI PAIR ON SP2-N 18
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
RING 2 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 25
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=ON C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CR
C9 #9 CR C10 #10 COO C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 C5A C15 #15 C5B C16 #16 CB
CL1 #17 CL N1 #18 NC=O N2 #19 NC=C N3 #20 N5B
N4 #21 N5A O1 #22 O=CN O2 #23 O=CO O3 #24 OC=O
S1 #25 STHI H3 #26 HC H4 #27 HC H6 #28 HC
H8 #29 HC H91 #30 HC H92 #31 HC H12 #32 HC
H13 #33 HC H16 #34 HC H10 #35 HNCO H30 #36 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 1
C9 #9 1 C10 #10 3 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 63 C15 #15 64 C16 #16 37
CL1 #17 12 N1 #18 10 N2 #19 40 N3 #20 66
N4 #21 65 O1 #22 7 O2 #23 7 O3 #24 6
S1 #25 44 H3 #26 5 H4 #27 5 H6 #28 5
H8 #29 5 H91 #30 5 H92 #31 5 H12 #32 5
H13 #33 5 H16 #34 5 H10 #35 28 H30 #36 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
CL1 #17 0.000 N1 #18 0.000 N2 #19 0.000 N3 #20 0.000
N4 #21 0.000 O1 #22 0.000 O2 #23 0.000 O3 #24 0.000
S1 #25 0.000 H3 #26 0.000 H4 #27 0.000 H6 #28 0.000
H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.000
H13 #33 0.000 H16 #34 0.000 H10 #35 0.000 H30 #36 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.544 C2 #2 0.086 C3 #3 -0.150 C4 #4 -0.150
C5 #5 0.177 C6 #6 -0.150 C7 #7 -0.143 C8 #8 0.513
C9 #9 0.061 C10 #10 0.659 C11 #11 0.100 C12 #12 -0.150
C13 #13 -0.150 C14 #14 0.040 C15 #15 0.227 C16 #16 -0.150
CL1 #17 -0.177 N1 #18 -0.410 N2 #19 -0.489 N3 #20 -0.227
N4 #21 -0.221 O1 #22 -0.570 O2 #23 -0.570 O3 #24 -0.650
S1 #25 0.181 H3 #26 0.150 H4 #27 0.150 H6 #28 0.150
H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.150
H13 #33 0.150 H16 #34 0.150 H10 #35 0.370 H30 #36 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 52.07026
Bond Stretching 5.50943
Angle Bending 13.17053
Out-of-Plane Bending -0.42455
Stretch-Bend 0.61416
Bond Torsion
Rotatable Bonds 6.10556
Ring Bonds 3.66586
Total Torsion 9.77143
Nonbonded
vdW Repulsion 95.60074
vdW Attraction -50.67128
Net vdW 44.92946
Electrostatic -21.50020
RMS gradient = 3.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 3 37 1 1.486 1.457 0.029 0.249 4.488
C1 #1 N1 #18 3 10 0 1.379 1.369 0.010 0.044 5.829
C1 #1 O1 #22 3 7 0 1.225 1.222 0.003 0.009 12.950
C2 #2 C3 #3 37 37 0 1.400 1.374 0.026 0.261 5.573
C2 #2 C7 #7 37 37 0 1.405 1.374 0.031 0.370 5.573
C3 #3 C4 #4 37 37 0 1.396 1.374 0.022 0.188 5.573
C3 #3 H3 #26 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.153 5.573
C4 #4 H4 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.188 5.573
C5 #5 CL1 #17 37 12 0 1.720 1.721 -0.001 0.000 3.378
C6 #6 C7 #7 37 37 0 1.405 1.374 0.031 0.352 5.573
C6 #6 H6 #28 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #7 C8 #8 37 1 0 1.520 1.486 0.034 0.379 4.957
C8 #8 C9 #9 1 1 0 1.531 1.508 0.023 0.151 4.258
C8 #8 N2 #19 1 40 0 1.485 1.446 0.039 0.501 4.922
C8 #8 H8 #29 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #9 C10 #10 1 3 0 1.496 1.492 0.004 0.006 4.190
C9 #9 H91 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #9 H92 #31 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #10 O2 #23 3 7 0 1.219 1.222 -0.003 0.007 12.950
C10 #10 O3 #24 3 6 0 1.347 1.355 -0.008 0.025 5.801
C11 #11 C12 #12 37 37 0 1.406 1.374 0.032 0.381 5.573
C11 #11 C16 #16 37 37 0 1.409 1.374 0.035 0.470 5.573
C11 #11 N2 #19 37 40 0 1.417 1.398 0.019 0.159 6.168
C12 #12 C13 #13 37 37 0 1.403 1.374 0.029 0.320 5.573
C12 #12 H12 #32 37 5 0 1.089 1.084 0.005 0.008 5.306
C13 #13 C14 #14 37 63 0 1.397 1.372 0.025 0.256 6.095
C13 #13 H13 #33 37 5 0 1.085 1.084 0.001 0.001 5.306
C14 #14 C15 #15 63 64 0 1.395 1.377 0.018 0.157 7.118
C14 #14 S1 #25 63 44 0 1.722 1.717 0.005 0.006 3.589
C15 #15 C16 #16 64 37 0 1.413 1.379 0.034 0.476 6.161
C15 #15 N3 #20 64 66 0 1.391 1.369 0.022 0.147 4.456
C16 #16 H16 #34 37 5 0 1.085 1.084 0.001 0.000 5.306
N1 #18 N2 #19 10 40 0 1.407 1.382 0.025 0.164 3.841
N1 #18 H10 #35 10 28 0 1.016 1.015 0.001 0.000 6.663
N3 #20 N4 #21 66 65 0 1.322 1.323 -0.001 0.001 7.243
N4 #21 S1 #25 65 44 0 1.671 1.684 -0.013 0.045 3.374
O3 #24 H30 #36 6 24 0 0.983 0.981 0.002 0.002 7.403
TOTAL BOND STRAIN ENERGY = 5.5094
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 N1 37 3 10 1 116.502 112.495 4.007 0.377 1.101
C2 C1 #1 O1 37 3 7 1 121.418 119.968 1.450 0.034 0.734
N1 C1 #1 O1 10 3 7 0 122.077 127.152 -5.075 0.530 0.907
C1 C2 #2 C3 3 37 37 1 119.575 114.475 5.100 0.439 0.798
C1 C2 #2 C7 3 37 37 1 119.922 114.475 5.447 0.499 0.798
C3 C2 #2 C7 37 37 37 0 120.501 119.977 0.524 0.004 0.669
C2 C3 #3 C4 37 37 37 0 119.944 119.977 -0.033 0.000 0.669
C2 C3 #3 H3 37 37 5 0 120.251 120.571 -0.320 0.001 0.563
C4 C3 #3 H3 37 37 5 0 119.805 120.571 -0.766 0.007 0.563
C3 C4 #4 C5 37 37 37 0 119.764 119.977 -0.213 0.001 0.669
C3 C4 #4 H4 37 37 5 0 119.673 120.571 -0.898 0.010 0.563
C5 C4 #4 H4 37 37 5 0 120.563 120.571 -0.008 0.000 0.563
C4 C5 #5 C6 37 37 37 0 120.645 119.977 0.668 0.007 0.669
C4 C5 #5 CL1 37 37 12 0 119.773 118.495 1.278 0.034 0.950
C6 C5 #5 CL1 37 37 12 0 119.581 118.495 1.086 0.024 0.950
C5 C6 #6 C7 37 37 37 0 120.067 119.977 0.090 0.000 0.669
C5 C6 #6 H6 37 37 5 0 119.559 120.571 -1.012 0.013 0.563
C7 C6 #6 H6 37 37 5 0 120.374 120.571 -0.197 0.000 0.563
C2 C7 #7 C6 37 37 37 0 119.077 119.977 -0.900 0.012 0.669
C2 C7 #7 C8 37 37 1 0 119.993 120.419 -0.426 0.003 0.803
C6 C7 #7 C8 37 37 1 0 120.915 120.419 0.496 0.004 0.803
C7 C8 #8 C9 37 1 1 0 110.258 108.617 1.641 0.044 0.756
C7 C8 #8 N2 37 1 40 0 109.095 109.188 -0.093 0.000 1.129
C7 C8 #8 H8 37 1 5 0 107.278 109.491 -2.213 0.068 0.627
C9 C8 #8 N2 1 1 40 0 110.292 108.678 1.614 0.064 1.130
C9 C8 #8 H8 1 1 5 0 109.028 110.549 -1.521 0.033 0.636
N2 C8 #8 H8 40 1 5 0 110.843 109.870 0.973 0.015 0.719
C8 C9 #9 C10 1 1 3 0 111.165 107.517 3.648 0.221 0.777
C8 C9 #9 H91 1 1 5 0 111.544 110.549 0.995 0.014 0.636
C8 C9 #9 H92 1 1 5 0 111.591 110.549 1.042 0.015 0.636
C10 C9 #9 H91 3 1 5 0 107.623 108.385 -0.762 0.008 0.650
C10 C9 #9 H92 3 1 5 0 108.050 108.385 -0.335 0.002 0.650
H91 C9 #9 H92 5 1 5 0 106.646 108.836 -2.190 0.055 0.516
C9 C10 #10 O2 1 3 7 0 126.275 124.410 1.865 0.071 0.938
C9 C10 #10 O3 1 3 6 0 113.416 109.716 3.700 0.305 1.043
O2 C10 #10 O3 7 3 6 0 120.178 124.425 -4.247 0.470 1.155
C12 C11 #11 C16 37 37 37 0 117.367 119.977 -2.610 0.102 0.669
C12 C11 #11 N2 37 37 40 0 120.070 121.633 -1.563 0.057 1.045
C16 C11 #11 N2 37 37 40 0 122.506 121.633 0.873 0.017 1.045
C11 C12 #12 C13 37 37 37 0 122.856 119.977 2.879 0.119 0.669
C11 C12 #12 H12 37 37 5 0 120.101 120.571 -0.470 0.003 0.563
C13 C12 #12 H12 37 37 5 0 117.017 120.571 -3.554 0.160 0.563
C12 C13 #13 C14 37 37 63 0 117.590 111.243 6.347 0.403 0.478
C12 C13 #13 H13 37 37 5 0 120.992 120.571 0.421 0.002 0.563
C14 C13 #13 H13 63 37 5 0 121.413 121.238 0.175 0.000 0.702
C13 C14 #14 C15 37 63 64 0 122.244 122.881 -0.637 0.006 0.679
C13 C14 #14 S1 37 63 44 0 131.183 133.930 -2.747 0.129 0.764
C15 C14 #14 S1 64 63 44 0 106.572 108.480 -1.908 0.069 0.853
C14 C15 #15 C16 63 64 37 0 118.561 117.966 0.595 0.007 0.906
C14 C15 #15 N3 63 64 66 0 114.900 111.621 3.279 0.239 1.038
C16 C15 #15 N3 37 64 66 0 126.539 130.337 -3.798 0.274 0.845
C11 C16 #16 C15 37 37 64 0 121.354 112.567 8.787 0.672 0.423
C11 C16 #16 H16 37 37 5 0 121.728 120.571 1.157 0.016 0.563
C15 C16 #16 H16 64 37 5 0 116.907 121.446 -4.539 0.244 0.523
C1 N1 #18 N2 3 10 40 0 121.487 113.680 7.807 1.536 1.216
C1 N1 #18 H10 3 10 28 0 119.505 120.277 -0.772 0.008 0.575
N2 N1 #18 H10 40 10 28 0 117.455 113.000 4.455 0.318 0.754
C8 N2 #19 C11 1 40 37 0 118.123 107.349 10.774 1.965 0.835
C8 N2 #19 N1 1 40 10 0 114.896 111.320 3.576 0.337 1.232
C11 N2 #19 N1 37 40 10 0 115.391 108.686 6.705 1.236 1.316
C15 N3 #20 N4 64 66 65 0 111.980 107.658 4.322 0.679 1.709
N3 N4 #21 S1 66 65 44 0 112.953 110.552 2.401 0.170 1.366
C10 O3 #24 H30 3 6 24 0 103.339 111.948 -8.609 1.004 0.583
C14 S1 #25 N4 63 44 65 0 93.596 94.137 -0.541 0.015 2.261
TOTAL ANGLE STRAIN ENERGY = 13.1705
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 N1 37 3 10 2 116.502 4.007 0.029 0.086 0.300
N1 C1 #1 C2 10 3 37 2 116.502 4.007 0.010 0.031 0.300
C2 C1 #1 O1 37 3 7 2 121.418 1.450 0.029 0.001 0.007
O1 C1 #1 C2 7 3 37 2 121.418 1.450 0.003 0.008 0.707
N1 C1 #1 O1 10 3 7 0 122.077 -5.075 0.010 -0.047 0.353
O1 C1 #1 N1 7 3 10 0 122.077 -5.075 0.003 -0.031 0.771
C1 C2 #2 C3 3 37 37 1 119.575 5.100 0.029 0.066 0.179
C3 C2 #2 C1 37 37 3 1 119.575 5.100 0.026 0.073 0.217
C1 C2 #2 C7 3 37 37 1 119.922 5.447 0.029 0.070 0.179
C7 C2 #2 C1 37 37 3 1 119.922 5.447 0.031 0.093 0.217
C3 C2 #2 C7 37 37 37 0 120.501 0.524 0.026 -0.014 -0.411
C7 C2 #2 C3 37 37 37 0 120.501 0.524 0.031 -0.017 -0.411
C2 C3 #3 C4 37 37 37 0 119.944 -0.033 0.026 0.001 -0.411
C4 C3 #3 C2 37 37 37 0 119.944 -0.033 0.022 0.001 -0.411
C2 C3 #3 H3 37 37 5 0 120.251 -0.320 0.026 -0.005 0.250
H3 C3 #3 C2 5 37 37 0 120.251 -0.320 0.005 -0.001 0.279
C4 C3 #3 H3 37 37 5 0 119.805 -0.766 0.022 -0.011 0.250
H3 C3 #3 C4 5 37 37 0 119.805 -0.766 0.005 -0.002 0.279
C3 C4 #4 C5 37 37 37 0 119.764 -0.213 0.022 0.005 -0.411
C5 C4 #4 C3 37 37 37 0 119.764 -0.213 0.020 0.004 -0.411
C3 C4 #4 H4 37 37 5 0 119.673 -0.898 0.022 -0.012 0.250
H4 C4 #4 C3 5 37 37 0 119.673 -0.898 0.003 -0.002 0.279
C5 C4 #4 H4 37 37 5 0 120.563 -0.008 0.020 0.000 0.250
H4 C4 #4 C5 5 37 37 0 120.563 -0.008 0.003 0.000 0.279
C4 C5 #5 C6 37 37 37 0 120.645 0.668 0.020 -0.014 -0.411
C6 C5 #5 C4 37 37 37 0 120.645 0.668 0.022 -0.015 -0.411
C4 C5 #5 CL1 37 37 12 0 119.773 1.278 0.020 0.019 0.300
CL1 C5 #5 C4 12 37 37 0 119.773 1.278 -0.001 -0.001 0.500
C6 C5 #5 CL1 37 37 12 0 119.581 1.086 0.022 0.018 0.300
CL1 C5 #5 C6 12 37 37 0 119.581 1.086 -0.001 -0.001 0.500
C5 C6 #6 C7 37 37 37 0 120.067 0.090 0.022 -0.002 -0.411
C7 C6 #6 C5 37 37 37 0 120.067 0.090 0.031 -0.003 -0.411
C5 C6 #6 H6 37 37 5 0 119.559 -1.012 0.022 -0.014 0.250
H6 C6 #6 C5 5 37 37 0 119.559 -1.012 0.004 -0.003 0.279
C7 C6 #6 H6 37 37 5 0 120.374 -0.197 0.031 -0.004 0.250
H6 C6 #6 C7 5 37 37 0 120.374 -0.197 0.004 -0.001 0.279
C2 C7 #7 C6 37 37 37 0 119.077 -0.900 0.031 0.029 -0.411
C6 C7 #7 C2 37 37 37 0 119.077 -0.900 0.031 0.028 -0.411
C2 C7 #7 C8 37 37 1 0 119.993 -0.426 0.031 -0.010 0.311
C8 C7 #7 C2 1 37 37 0 119.993 -0.426 0.034 -0.017 0.485
C6 C7 #7 C8 37 37 1 0 120.915 0.496 0.031 0.012 0.311
C8 C7 #7 C6 1 37 37 0 120.915 0.496 0.034 0.020 0.485
C7 C8 #8 C9 37 1 1 0 110.258 1.641 0.034 0.036 0.260
C9 C8 #8 C7 1 1 37 0 110.258 1.641 0.023 0.014 0.152
C7 C8 #8 N2 37 1 40 0 109.095 -0.093 0.034 -0.002 0.300
N2 C8 #8 C7 40 1 37 0 109.095 -0.093 0.039 -0.003 0.300
C7 C8 #8 H8 37 1 5 0 107.278 -2.213 0.034 -0.054 0.287
H8 C8 #8 C7 5 1 37 0 107.278 -2.213 0.003 -0.001 0.074
C9 C8 #8 N2 1 1 40 0 110.292 1.614 0.023 0.028 0.300
N2 C8 #8 C9 40 1 1 0 110.292 1.614 0.039 0.048 0.300
C9 C8 #8 H8 1 1 5 0 109.028 -1.521 0.023 -0.020 0.227
H8 C8 #8 C9 5 1 1 0 109.028 -1.521 0.003 -0.001 0.070
N2 C8 #8 H8 40 1 5 0 110.843 0.973 0.039 0.032 0.335
H8 C8 #8 N2 5 1 40 0 110.843 0.973 0.003 0.000 0.023
C8 C9 #9 C10 1 1 3 0 111.165 3.648 0.023 0.044 0.211
C10 C9 #9 C8 3 1 1 0 111.165 3.648 0.004 0.004 0.092
C8 C9 #9 H91 1 1 5 0 111.544 0.995 0.023 0.013 0.227
H91 C9 #9 C8 5 1 1 0 111.544 0.995 0.004 0.001 0.070
C8 C9 #9 H92 1 1 5 0 111.591 1.042 0.023 0.014 0.227
H92 C9 #9 C8 5 1 1 0 111.591 1.042 0.004 0.001 0.070
C10 C9 #9 H91 3 1 5 0 107.623 -0.762 0.004 -0.001 0.157
H91 C9 #9 C10 5 1 3 0 107.623 -0.762 0.004 -0.001 0.115
C10 C9 #9 H92 3 1 5 0 108.050 -0.335 0.004 -0.001 0.157
H92 C9 #9 C10 5 1 3 0 108.050 -0.335 0.004 0.000 0.115
H91 C9 #9 H92 5 1 5 0 106.646 -2.190 0.004 -0.002 0.115
H92 C9 #9 H91 5 1 5 0 106.646 -2.190 0.004 -0.002 0.115
C9 C10 #10 O2 1 3 7 0 126.275 1.865 0.004 0.003 0.154
O2 C10 #10 C9 7 3 1 0 126.275 1.865 -0.003 -0.011 0.856
C9 C10 #10 O3 1 3 6 0 113.416 3.700 0.004 0.014 0.338
O3 C10 #10 C9 6 3 1 0 113.416 3.700 -0.008 -0.052 0.732
O2 C10 #10 O3 7 3 6 0 120.178 -4.247 -0.003 0.017 0.578
O3 C10 #10 O2 6 3 7 0 120.178 -4.247 -0.008 0.041 0.494
C12 C11 #11 C16 37 37 37 0 117.367 -2.610 0.032 0.086 -0.411
C16 C11 #11 C12 37 37 37 0 117.367 -2.610 0.035 0.096 -0.411
C12 C11 #11 N2 37 37 40 0 120.070 -1.563 0.032 -0.054 0.429
N2 C11 #11 C12 40 37 37 0 120.070 -1.563 0.019 -0.068 0.901
C16 C11 #11 N2 37 37 40 0 122.506 0.873 0.035 0.033 0.429
N2 C11 #11 C16 40 37 37 0 122.506 0.873 0.019 0.038 0.901
C11 C12 #12 C13 37 37 37 0 122.856 2.879 0.032 -0.095 -0.411
C13 C12 #12 C11 37 37 37 0 122.856 2.879 0.029 -0.086 -0.411
C11 C12 #12 H12 37 37 5 0 120.101 -0.470 0.032 -0.009 0.250
H12 C12 #12 C11 5 37 37 0 120.101 -0.470 0.005 -0.002 0.279
C13 C12 #12 H12 37 37 5 0 117.017 -3.554 0.029 -0.065 0.250
H12 C12 #12 C13 5 37 37 0 117.017 -3.554 0.005 -0.012 0.279
C12 C13 #13 C14 37 37 63 0 117.590 6.347 0.029 -0.080 -0.173
C14 C13 #13 C12 63 37 37 0 117.590 6.347 0.025 -0.085 -0.215
C12 C13 #13 H13 37 37 5 0 120.992 0.421 0.029 0.008 0.250
H13 C13 #13 C12 5 37 37 0 120.992 0.421 0.001 0.000 0.279
C14 C13 #13 H13 63 37 5 0 121.413 0.175 0.025 0.005 0.434
H13 C13 #13 C14 5 37 63 0 121.413 0.175 0.001 0.000 0.216
C13 C14 #14 C15 37 63 64 0 122.244 -0.637 0.025 0.002 -0.045
C15 C14 #14 C13 64 63 37 0 122.244 -0.637 0.018 -0.014 0.497
C13 C14 #14 S1 37 63 44 0 131.183 -2.747 0.025 -0.051 0.300
S1 C14 #14 C13 44 63 37 0 131.183 -2.747 0.005 -0.017 0.500
C15 C14 #14 S1 64 63 44 0 106.572 -1.908 0.018 -0.036 0.426
S1 C14 #14 C15 44 63 64 0 106.572 -1.908 0.005 -0.014 0.581
C14 C15 #15 C16 63 64 37 0 118.561 0.595 0.018 0.008 0.299
C16 C15 #15 C14 37 64 63 0 118.561 0.595 0.034 0.003 0.059
C14 C15 #15 N3 63 64 66 0 114.900 3.279 0.018 0.025 0.171
N3 C15 #15 C14 66 64 63 0 114.900 3.279 0.022 0.014 0.078
C16 C15 #15 N3 37 64 66 0 126.539 -3.798 0.034 -0.097 0.300
N3 C15 #15 C16 66 64 37 0 126.539 -3.798 0.022 -0.063 0.300
C11 C16 #16 C15 37 37 64 0 121.354 8.787 0.035 -0.179 -0.229
C15 C16 #16 C11 64 37 37 0 121.354 8.787 0.034 -0.171 -0.229
C11 C16 #16 H16 37 37 5 0 121.728 1.157 0.035 0.026 0.250
H16 C16 #16 C11 5 37 37 0 121.728 1.157 0.001 0.001 0.279
C15 C16 #16 H16 64 37 5 0 116.907 -4.539 0.034 -0.141 0.364
H16 C16 #16 C15 5 37 64 0 116.907 -4.539 0.001 -0.002 0.167
C1 N1 #18 N2 3 10 40 0 121.487 7.807 0.010 0.061 0.300
N2 N1 #18 C1 40 10 3 0 121.487 7.807 0.025 0.147 0.300
C1 N1 #18 H10 3 10 28 0 119.505 -0.772 0.010 -0.003 0.137
H10 N1 #18 C1 28 10 3 0 119.505 -0.772 0.001 0.000 0.066
N2 N1 #18 H10 40 10 28 0 117.455 4.455 0.025 0.084 0.300
H10 N1 #18 N2 28 10 40 0 117.455 4.455 0.001 0.001 0.100
C8 N2 #19 C11 1 40 37 0 118.123 10.774 0.039 0.162 0.153
C11 N2 #19 C8 37 40 1 0 118.123 10.774 0.019 0.308 0.590
C8 N2 #19 N1 1 40 10 0 114.896 3.576 0.039 0.105 0.300
N1 N2 #19 C8 10 40 1 0 114.896 3.576 0.025 0.067 0.300
C11 N2 #19 N1 37 40 10 0 115.391 6.705 0.019 0.097 0.300
N1 N2 #19 C11 10 40 37 0 115.391 6.705 0.025 0.126 0.300
C15 N3 #20 N4 64 66 65 0 111.980 4.322 0.022 -0.035 -0.149
N4 N3 #20 C15 65 66 64 0 111.980 4.322 -0.001 -0.005 0.383
N3 N4 #21 S1 66 65 44 0 112.953 2.401 -0.001 -0.002 0.300
S1 N4 #21 N3 44 65 66 0 112.953 2.401 -0.013 -0.041 0.500
C10 O3 #24 H30 3 6 24 0 103.339 -8.609 -0.008 0.036 0.215
H30 O3 #24 C10 24 6 3 0 103.339 -8.609 0.002 -0.002 0.064
C14 S1 #25 N4 63 44 65 0 93.596 -0.541 0.005 -0.006 0.857
N4 S1 #25 C14 65 44 63 0 93.596 -0.541 -0.013 0.018 0.978
TOTAL STRETCH-BEND STRAIN ENERGY = 0.6142
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N1 O1 #22 37 3 10 7 0.474 0.001 0.116
C2 C1 O1 N1 #18 37 3 7 10 -0.497 0.001 0.116
N1 C1 O1 C2 #2 10 3 7 37 0.500 0.001 0.116
C1 C2 C3 C7 #7 3 37 37 37 0.461 0.000 0.027
C1 C2 C7 C3 #3 3 37 37 37 -0.463 0.000 0.027
C3 C2 C7 C1 #1 37 37 37 3 0.466 0.000 0.027
C2 C3 C4 H3 #26 37 37 37 5 0.130 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 -0.130 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 0.130 0.000 0.015
C3 C4 C5 H4 #27 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 CL1 #17 37 37 37 12 -0.229 0.000 0.035
C4 C5 CL1 C6 #6 37 37 12 37 0.227 0.000 0.035
C6 C5 CL1 C4 #4 37 37 12 37 -0.226 0.000 0.035
C5 C6 C7 H6 #28 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C2 C7 C6 C8 #8 37 37 37 1 1.234 0.001 0.040
C2 C7 C8 C6 #6 37 37 1 37 -1.245 0.001 0.040
C6 C7 C8 C2 #2 37 37 1 37 1.257 0.001 0.040
C9 C10 O2 O3 #24 1 3 7 6 -3.855 0.046 0.141
C9 C10 O3 O2 #23 1 3 6 7 3.386 0.035 0.141
O2 C10 O3 C9 #9 7 3 6 1 -3.595 0.040 0.141
C12 C11 C16 N2 #19 37 37 37 40 2.322 0.005 0.046
C12 C11 N2 C16 #16 37 37 40 37 -2.382 0.006 0.046
C16 C11 N2 C12 #12 37 37 40 37 2.445 0.006 0.046
C11 C12 C13 H12 #32 37 37 37 5 -1.617 0.001 0.015
C11 C12 H12 C13 #13 37 37 5 37 1.570 0.001 0.015
C13 C12 H12 C11 #11 37 37 5 37 -1.524 0.001 0.015
C12 C13 C14 H13 #33 37 37 63 5 -0.647 0.000 0.008
C12 C13 H13 C14 #14 37 37 5 63 0.668 0.000 0.008
C14 C13 H13 C12 #12 63 37 5 37 -0.671 0.000 0.008
C13 C14 C15 S1 #25 37 63 64 44 -0.299 0.000 0.050
C13 C14 S1 C15 #15 37 63 44 64 0.336 0.000 0.050
C15 C14 S1 C13 #13 64 63 44 37 -0.264 0.000 0.050
C14 C15 C16 N3 #20 63 64 37 66 0.000 0.000 0.040
C14 C15 N3 C16 #16 63 64 66 37 0.000 0.000 0.040
C16 C15 N3 C14 #14 37 64 66 63 0.000 0.000 0.040
C11 C16 C15 H16 #34 37 37 64 5 -1.095 0.000 0.012
C11 C16 H16 C15 #15 37 37 5 64 1.100 0.000 0.012
C15 C16 H16 C11 #11 64 37 5 37 -1.049 0.000 0.012
C1 N1 N2 H10 #35 3 10 40 28 -12.647 -0.070 -0.020
C1 N1 H10 N2 #19 3 10 28 40 12.388 -0.067 -0.020
N2 N1 H10 C1 #1 40 10 28 3 -12.146 -0.065 -0.020
C8 N2 C11 N1 #18 1 40 37 10 -34.263 -0.129 -0.005
C8 N2 N1 C11 #11 1 40 10 37 33.189 -0.121 -0.005
C11 N2 N1 C8 #8 37 40 10 1 -33.341 -0.122 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4245
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 3 37 37 37 0 -179.853 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 3 37 37 5 0 0.297 0.000 0.000 7.000 0.000
C1 C2 #2 C7 #7 C6 3 37 37 37 0 179.679 0.000 0.000 7.000 0.000
C1 C2 #2 C7 #7 C8 3 37 37 1 0 1.103 0.003 0.000 7.000 0.000
C1 N1 #18 N2 #19 C8 3 10 40 1 0 -42.704 0.000 0.000 0.000 0.000
C1 N1 #18 N2 #19 C11 3 10 40 37 0 100.000 0.000 0.000 0.000 0.000
C2 C1 #1 N1 #18 N2 37 3 10 40 2 11.692 0.246 0.000 6.000 0.000
C2 C1 #1 N1 #18 H10 37 3 10 28 2 177.121 0.015 0.000 6.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.220 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 37 37 37 5 0 -179.807 0.000 0.000 7.000 0.000
C2 C7 #7 C6 #6 C5 37 37 37 37 0 0.121 0.000 0.000 7.000 0.000
C2 C7 #7 C6 #6 H6 37 37 37 5 0 -179.882 0.000 0.000 7.000 0.000
C2 C7 #7 C8 #8 C9 37 37 1 1 0 92.283 0.448 0.000 0.449 0.000
C2 C7 #7 C8 #8 N2 37 37 1 40 0 -28.980 0.105 0.000 0.000 0.200
C2 C7 #7 C8 #8 H8 37 37 1 5 0 -149.112 0.094 0.000 -0.420 0.391
C3 C2 #2 C1 #1 N1 37 37 3 10 1 -171.132 0.059 0.000 2.500 0.000
C3 C2 #2 C1 #1 O1 37 37 3 7 1 9.423 0.060 0.000 2.256 0.000
C3 C2 #2 C7 #7 C6 37 37 37 37 0 0.216 0.000 0.000 7.000 0.000
C3 C2 #2 C7 #7 C8 37 37 37 1 0 -178.360 0.006 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.118 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 CL1 37 37 37 12 0 179.854 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 C7 37 37 37 37 0 -0.388 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 -0.290 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.714 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.930 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 1 0 178.683 0.004 0.000 7.000 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.855 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 1 1 0 -86.266 0.447 0.000 0.449 0.000
C6 C7 #7 C8 #8 N2 37 37 1 40 0 152.471 0.087 0.000 0.000 0.200
C6 C7 #7 C8 #8 H8 37 37 1 5 0 32.339 0.051 0.000 -0.420 0.391
C7 C2 #2 C1 #1 N1 37 37 3 10 1 9.400 0.067 0.000 2.500 0.000
C7 C2 #2 C1 #1 O1 37 37 3 7 1 -170.045 0.067 0.000 2.256 0.000
C7 C2 #2 C3 #3 H3 37 37 37 5 0 179.762 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 CL1 37 37 37 12 0 179.973 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 1 1 3 0 173.440 0.009 0.000 0.000 0.300
C7 C8 #8 C9 #9 H91 37 1 1 5 0 53.315 0.012 0.000 0.000 0.389
C7 C8 #8 C9 #9 H92 37 1 1 5 0 -65.858 0.009 0.000 0.000 0.389
C7 C8 #8 N2 #19 C11 37 1 40 37 0 -93.093 0.145 0.000 0.000 0.250
C7 C8 #8 N2 #19 N1 37 1 40 10 0 48.541 0.022 0.000 0.000 0.250
C8 C7 #7 C6 #6 H6 1 37 37 5 0 -1.320 0.004 0.000 7.000 0.000
C8 C9 #9 C10 #10 O2 1 1 3 7 0 127.004 0.567 0.825 0.139 0.325
C8 C9 #9 C10 #10 O3 1 1 3 6 0 -57.197 -0.324 -0.117 -0.333 0.202
C8 N2 #19 C11 #11 C12 1 40 37 37 0 -50.379 2.596 0.000 4.336 0.370
C8 N2 #19 C11 #11 C16 1 40 37 37 0 132.446 2.693 0.000 4.336 0.370
C8 N2 #19 N1 #18 H10 1 40 10 28 0 151.580 0.000 0.000 0.000 0.000
C9 C8 #8 N2 #19 C11 1 1 40 37 0 145.665 0.153 0.000 0.000 0.250
C9 C8 #8 N2 #19 N1 1 1 40 10 0 -72.700 0.027 0.000 0.000 0.250
C9 C10 #10 O3 #24 H30 1 3 6 24 0 -176.235 0.015 -1.166 5.078 -0.545
C10 C9 #9 C8 #8 N2 3 1 1 40 0 -66.013 0.007 0.000 0.000 0.300
C10 C9 #9 C8 #8 H8 3 1 1 5 0 55.913 -0.160 -0.256 0.058 0.000
C11 C12 #12 C13 #13 C14 37 37 37 63 0 0.710 0.001 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 C14 37 37 64 63 0 -0.915 0.002 0.000 7.000 0.000
C11 C16 #16 C15 #15 N3 37 37 64 66 0 179.109 0.002 0.000 7.000 0.000
C11 N2 #19 C8 #8 H8 37 40 1 5 0 24.819 0.209 0.000 0.000 0.329
C11 N2 #19 N1 #18 H10 37 40 10 28 0 -65.715 0.000 0.000 0.000 0.000
C12 C11 #11 C16 #16 C15 37 37 37 64 0 1.895 0.008 0.000 7.000 0.000
C12 C11 #11 C16 #16 H16 37 37 37 5 0 -179.393 0.001 0.000 7.000 0.000
C12 C11 #11 N2 #19 N1 37 37 40 10 0 168.171 0.168 0.000 4.000 0.000
C12 C13 #13 C14 #14 C15 37 37 63 64 0 0.363 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 S1 37 37 63 44 0 179.966 0.000 0.000 7.000 0.000
C13 C12 #12 C11 #11 C16 37 37 37 37 0 -1.809 0.007 0.000 7.000 0.000
C13 C12 #12 C11 #11 N2 37 37 37 40 0 -179.126 0.002 0.000 7.000 0.000
C13 C14 #14 C15 #15 C16 37 63 64 37 0 -0.257 0.000 0.000 7.000 0.000
C13 C14 #14 C15 #15 N3 37 63 64 66 0 179.721 0.000 0.000 7.000 0.000
C13 C14 #14 S1 #25 N4 37 63 44 65 0 -179.724 0.000 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 63 37 37 5 0 -177.476 0.014 0.000 7.000 0.000
C14 C15 #15 C16 #16 H16 63 64 37 5 0 -179.687 0.000 0.000 7.000 0.000
C14 C15 #15 N3 #20 N4 63 64 66 65 0 0.041 0.000 0.000 7.000 0.000
C14 S1 #25 N4 #21 N3 63 44 65 66 0 0.104 0.000 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 64 63 37 5 0 -178.879 0.003 0.000 7.000 0.000
C15 C14 #14 S1 #25 N4 64 63 44 65 0 -0.074 0.000 0.000 7.000 0.000
C15 C16 #16 C11 #11 N2 64 37 37 40 0 179.142 0.002 0.000 7.000 0.000
C15 N3 #20 N4 #21 S1 64 66 65 44 0 -0.100 0.000 0.000 7.000 0.000
C16 C11 #11 C12 #12 H12 37 37 37 5 0 176.322 0.029 0.000 7.000 0.000
C16 C11 #11 N2 #19 N1 37 37 40 10 0 -9.004 0.098 0.000 4.000 0.000
C16 C15 #15 C14 #14 S1 37 64 63 44 0 -179.945 0.000 0.000 7.000 0.000
C16 C15 #15 N3 #20 N4 37 64 66 65 0 -179.983 0.000 0.000 7.000 0.000
CL1 C5 #5 C4 #4 H4 12 37 37 5 0 -0.118 0.000 0.000 7.000 0.000
CL1 C5 #5 C6 #6 H6 12 37 37 5 0 -0.023 0.000 0.000 7.000 0.000
N1 N2 #19 C8 #8 H8 10 40 1 5 0 166.453 0.030 0.000 0.000 0.250
N2 C8 #8 C9 #9 H91 40 1 1 5 0 173.862 0.008 0.000 0.000 0.300
N2 C8 #8 C9 #9 H92 40 1 1 5 0 54.689 0.006 0.000 0.000 0.300
N2 C11 #11 C12 #12 H12 40 37 37 5 0 -0.995 0.002 0.000 7.000 0.000
N2 C11 #11 C16 #16 H16 40 37 37 5 0 -2.146 0.010 0.000 7.000 0.000
N2 N1 #18 C1 #1 O1 40 10 3 7 0 -168.867 0.224 0.000 6.000 0.000
N3 C15 #15 C14 #14 S1 66 64 63 44 0 0.033 0.000 0.000 7.000 0.000
N3 C15 #15 C16 #16 H16 66 64 37 5 0 0.338 0.000 0.000 7.000 0.000
O1 C1 #1 N1 #18 H10 7 3 10 28 0 -3.438 1.001 1.435 4.975 -0.454
O2 C10 #10 C9 #9 H91 7 3 1 5 0 -110.573 -0.730 0.659 -1.407 0.308
O2 C10 #10 C9 #9 H92 7 3 1 5 0 4.238 0.955 0.659 -1.407 0.308
O2 C10 #10 O3 #24 H30 7 3 6 24 0 -0.152 1.604 1.662 6.152 -0.058
O3 C10 #10 C9 #9 H91 6 3 1 5 0 65.225 -0.508 0.000 -0.624 0.330
O3 C10 #10 C9 #9 H92 6 3 1 5 0 -179.963 0.000 0.000 -0.624 0.330
S1 C14 #14 C13 #13 H13 44 63 37 5 0 0.724 0.001 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 37 37 5 0 0.043 0.000 0.000 7.000 0.000
H8 C8 #8 C9 #9 H91 5 1 1 5 0 -64.213 -0.916 0.284 -1.386 0.314
H8 C8 #8 C9 #9 H92 5 1 1 5 0 176.614 -0.002 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H13 5 37 37 5 0 1.770 0.007 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.7714
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
29.535 44.929 95.601 -50.671 -21.500 6.106
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 3.778 -0.042 0.184 -0.227 -5.308 4.095 0.067
C5 #5 C1 #1 4.273 -0.063 0.039 -0.101 7.394 4.095 0.067
C5 #5 C2 #2 2.787 4.068 5.952 -1.885 1.339 4.193 0.068
C6 #6 C1 #1 3.785 -0.044 0.180 -0.224 -5.297 4.095 0.067
C6 #6 C3 #3 2.799 3.907 5.743 -1.836 1.967 4.193 0.068
C7 #7 C4 #4 2.810 3.751 5.539 -1.788 1.874 4.193 0.068
C8 #8 C1 #1 2.906 1.395 2.399 -1.005 23.484 3.961 0.068
C8 #8 C3 #3 3.825 -0.053 0.148 -0.201 -4.942 4.075 0.067
C8 #8 C4 #4 4.330 -0.059 0.030 -0.089 -5.830 4.075 0.067
C8 #8 C5 #5 3.825 -0.053 0.148 -0.201 5.831 4.075 0.067
C9 #9 C1 #1 3.566 -0.017 0.252 -0.269 3.047 3.961 0.068
C9 #9 C2 #2 3.355 0.229 0.700 -0.470 0.385 4.075 0.067
C9 #9 C3 #3 4.567 -0.048 0.015 -0.063 -0.658 4.075 0.067
C9 #9 C5 #5 4.531 -0.050 0.017 -0.066 0.783 4.075 0.067
C9 #9 C6 #6 3.312 0.297 0.808 -0.511 -0.678 4.075 0.067
C10 #10 C2 #2 4.707 -0.043 0.011 -0.054 3.966 4.095 0.067
C10 #10 C6 #6 4.598 -0.048 0.015 -0.063 -7.062 4.095 0.067
C10 #10 C7 #7 3.831 -0.052 0.155 -0.207 -6.068 4.095 0.067
C11 #11 C1 #1 3.321 0.312 0.834 -0.522 4.018 4.095 0.067
C11 #11 C2 #2 3.636 0.050 0.394 -0.343 0.777 4.193 0.068
C11 #11 C6 #6 4.362 -0.064 0.041 -0.105 -1.129 4.193 0.068
C11 #11 C7 #7 3.293 0.547 1.197 -0.650 -1.069 4.193 0.068
C11 #11 C9 #9 3.714 -0.031 0.213 -0.244 0.404 4.075 0.067
C11 #11 C10 #10 3.982 -0.065 0.096 -0.161 5.428 4.095 0.067
C12 #12 C1 #1 4.636 -0.046 0.013 -0.059 -5.781 4.095 0.067
C12 #12 C2 #2 4.721 -0.048 0.014 -0.062 -0.900 4.193 0.068
C12 #12 C6 #6 4.815 -0.044 0.011 -0.055 1.536 4.193 0.068
C12 #12 C7 #7 4.032 -0.064 0.111 -0.175 1.751 4.193 0.068
C12 #12 C8 #8 3.021 1.204 2.128 -0.923 -6.236 4.075 0.067
C12 #12 C9 #9 4.143 -0.066 0.054 -0.119 -0.725 4.075 0.067
C12 #12 C10 #10 4.060 -0.067 0.075 -0.142 -7.987 4.095 0.067
C13 #13 C8 #8 4.369 -0.057 0.027 -0.084 -5.778 4.075 0.067
C14 #14 C11 #11 2.813 3.713 5.489 -1.776 0.348 4.193 0.068
C15 #15 C12 #12 2.791 4.006 5.871 -1.866 -2.987 4.193 0.068
C16 #16 C1 #1 3.476 0.108 0.497 -0.389 -7.682 4.095 0.067
C16 #16 C2 #2 4.013 -0.062 0.118 -0.181 -1.057 4.193 0.068
C16 #16 C7 #7 4.090 -0.066 0.093 -0.160 1.727 4.193 0.068
C16 #16 C8 #8 3.673 -0.019 0.243 -0.262 -5.143 4.075 0.067
C16 #16 C13 #13 2.816 3.676 5.440 -1.765 1.955 4.193 0.068
CL1 #17 C2 #2 4.507 -0.111 0.046 -0.157 -1.112 4.142 0.136
CL1 #17 C3 #3 3.996 -0.130 0.215 -0.345 1.634 4.142 0.136
CL1 #17 C7 #7 4.006 -0.131 0.209 -0.339 1.560 4.142 0.136
N1 #18 C3 #3 3.711 -0.036 0.206 -0.242 4.072 4.055 0.068
N1 #18 C6 #6 4.212 -0.064 0.042 -0.106 4.792 4.055 0.068
N1 #18 C7 #7 2.809 2.681 4.132 -1.451 5.125 4.055 0.068
N1 #18 C9 #9 3.067 0.585 1.265 -0.680 -1.999 3.914 0.070
N1 #18 C10 #10 3.800 -0.066 0.110 -0.176 -23.307 3.938 0.070
N1 #18 C12 #12 3.681 -0.028 0.228 -0.255 4.105 4.055 0.068
N1 #18 C15 #15 4.196 -0.065 0.044 -0.109 -7.286 4.055 0.068
N1 #18 C16 #16 2.786 2.927 4.457 -1.530 5.401 4.055 0.068
N2 #19 C2 #2 2.792 2.860 4.369 -1.509 -3.695 4.055 0.068
N2 #19 C3 #3 4.169 -0.066 0.047 -0.113 5.774 4.055 0.068
N2 #19 C6 #6 3.723 -0.039 0.198 -0.237 4.843 4.055 0.068
N2 #19 C10 #10 2.999 0.883 1.697 -0.814 -26.327 3.938 0.070
N2 #19 C13 #13 3.750 -0.045 0.181 -0.226 4.808 4.055 0.068
N2 #19 C14 #14 4.230 -0.064 0.039 -0.103 -1.518 4.055 0.068
N2 #19 C15 #15 3.770 -0.049 0.170 -0.218 -7.244 4.055 0.068
N3 #20 C11 #11 3.773 -0.057 0.114 -0.171 -1.480 3.955 0.063
N3 #20 C12 #12 4.177 -0.057 0.031 -0.088 2.677 3.955 0.063
N3 #20 C13 #13 3.660 -0.042 0.167 -0.209 2.288 3.955 0.063
N4 #21 C13 #13 3.864 -0.061 0.125 -0.186 2.106 4.055 0.068
N4 #21 C16 #16 3.607 0.000 0.291 -0.291 2.255 4.055 0.068
O1 #22 C3 #3 2.827 1.523 2.524 -1.001 7.402 3.916 0.061
O1 #22 C4 #4 4.219 -0.051 0.023 -0.075 6.650 3.916 0.061
O1 #22 C7 #7 3.615 -0.039 0.166 -0.205 5.559 3.916 0.061
O1 #22 C8 #8 4.120 -0.052 0.019 -0.071 -23.267 3.747 0.067
O1 #22 C11 #11 4.324 -0.047 0.017 -0.064 -4.327 3.916 0.061
O1 #22 C16 #16 4.183 -0.053 0.026 -0.079 6.708 3.916 0.061
O1 #22 N2 #19 3.551 -0.064 0.125 -0.189 19.284 3.717 0.070
O2 #23 C8 #8 3.517 -0.053 0.148 -0.201 -20.402 3.747 0.067
O2 #23 N1 #18 4.201 -0.048 0.014 -0.063 18.257 3.717 0.070
O2 #23 N2 #19 3.667 -0.070 0.083 -0.153 24.908 3.717 0.070
O3 #24 C7 #7 4.252 -0.052 0.023 -0.075 7.199 3.936 0.063
O3 #24 C8 #8 2.887 0.800 1.567 -0.767 -28.256 3.771 0.068
O3 #24 C11 #11 4.132 -0.058 0.033 -0.091 -5.161 3.936 0.063
O3 #24 C12 #12 3.754 -0.057 0.114 -0.171 8.510 3.936 0.063
O3 #24 N2 #19 3.529 -0.060 0.149 -0.209 29.498 3.742 0.071
S1 #25 C11 #11 4.510 -0.122 0.069 -0.191 1.316 4.286 0.134
S1 #25 C12 #12 4.070 -0.118 0.257 -0.375 -1.639 4.286 0.134
S1 #25 C16 #16 3.863 -0.038 0.489 -0.526 -1.725 4.286 0.134
H3 #26 C1 #1 2.705 0.471 0.841 -0.371 7.374 3.633 0.027
H3 #26 C5 #5 3.399 -0.004 0.096 -0.100 1.917 3.793 0.025
H3 #26 C6 #6 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025
H3 #26 C7 #7 3.423 -0.007 0.089 -0.096 -1.544 3.793 0.025
H3 #26 O1 #22 2.539 0.363 0.744 -0.380 -10.966 3.280 0.036
H4 #27 C2 #2 3.404 -0.005 0.094 -0.099 0.932 3.793 0.025
H4 #27 C6 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H4 #27 C7 #7 3.898 -0.024 0.017 -0.041 -1.811 3.793 0.025
H4 #27 CL1 #17 2.856 0.579 1.155 -0.576 -2.276 3.713 0.053
H4 #27 H3 #26 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H6 #28 C2 #2 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025
H6 #28 C3 #3 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025
H6 #28 C4 #4 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #28 C8 #8 2.760 0.323 0.636 -0.314 6.815 3.599 0.028
H6 #28 C9 #9 3.382 -0.023 0.061 -0.084 0.885 3.599 0.028
H6 #28 CL1 #17 2.836 0.640 1.242 -0.602 -2.291 3.713 0.053
H8 #29 C1 #1 3.883 -0.024 0.012 -0.035 0.000 3.633 0.027
H8 #29 C2 #2 3.355 0.003 0.113 -0.109 0.000 3.793 0.025
H8 #29 C5 #5 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025
H8 #29 C6 #6 2.647 0.899 1.401 -0.502 0.000 3.793 0.025
H8 #29 C10 #10 2.701 0.479 0.852 -0.374 0.000 3.633 0.027
H8 #29 C11 #11 2.599 1.089 1.652 -0.563 0.000 3.793 0.025
H8 #29 C12 #12 2.601 1.079 1.639 -0.560 0.000 3.793 0.025
H8 #29 C13 #13 3.853 -0.024 0.020 -0.044 0.000 3.793 0.025
H8 #29 C16 #16 3.885 -0.024 0.018 -0.042 0.000 3.793 0.025
H8 #29 N1 #18 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030
H8 #29 O3 #24 2.538 0.433 0.839 -0.406 0.000 3.325 0.035
H8 #29 H6 #28 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
H91 #30 C2 #2 3.717 -0.024 0.032 -0.056 0.000 3.793 0.025
H91 #30 C6 #6 3.067 0.121 0.316 -0.195 0.000 3.793 0.025
H91 #30 C7 #7 2.718 0.670 1.094 -0.424 0.000 3.793 0.025
H91 #30 N2 #19 3.435 -0.028 0.047 -0.075 0.000 3.563 0.030
H91 #30 O2 #23 3.047 -0.026 0.091 -0.117 0.000 3.280 0.036
H91 #30 O3 #24 2.669 0.197 0.491 -0.294 0.000 3.325 0.035
H91 #30 H6 #28 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022
H91 #30 H8 #29 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H92 #31 C1 #1 3.144 0.022 0.163 -0.141 0.000 3.633 0.027
H92 #31 C2 #2 3.219 0.040 0.183 -0.143 0.000 3.793 0.025
H92 #31 C6 #6 3.800 -0.025 0.024 -0.049 0.000 3.793 0.025
H92 #31 C7 #7 2.817 0.434 0.770 -0.337 0.000 3.793 0.025
H92 #31 N1 #18 2.767 0.285 0.591 -0.306 0.000 3.563 0.030
H92 #31 N2 #19 2.709 0.386 0.737 -0.351 0.000 3.563 0.030
H92 #31 O2 #23 2.559 0.322 0.683 -0.361 0.000 3.280 0.036
H92 #31 O3 #24 3.289 -0.035 0.040 -0.076 0.000 3.325 0.035
H92 #31 H8 #29 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H12 #32 C7 #7 4.057 -0.021 0.010 -0.032 -1.740 3.793 0.025
H12 #32 C8 #8 2.830 0.222 0.489 -0.267 8.866 3.599 0.028
H12 #32 C9 #9 3.682 -0.027 0.021 -0.048 0.814 3.599 0.028
H12 #32 C10 #10 3.365 -0.019 0.072 -0.090 9.611 3.633 0.027
H12 #32 C14 #14 3.368 0.001 0.107 -0.106 0.437 3.793 0.025
H12 #32 C15 #15 3.879 -0.024 0.018 -0.042 2.880 3.793 0.025
H12 #32 C16 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H12 #32 N2 #19 2.677 0.452 0.830 -0.378 -6.700 3.563 0.030
H12 #32 O3 #24 2.805 0.068 0.282 -0.214 -11.342 3.325 0.035
H12 #32 H8 #29 2.187 0.425 0.738 -0.313 0.000 2.970 0.022
H13 #33 C11 #11 3.447 -0.010 0.081 -0.092 1.068 3.793 0.025
H13 #33 C15 #15 3.429 -0.008 0.086 -0.095 2.439 3.793 0.025
H13 #33 C16 #16 3.901 -0.024 0.017 -0.041 -1.891 3.793 0.025
H13 #33 S1 #25 3.118 0.303 0.701 -0.399 2.131 3.929 0.044
H13 #33 H12 #32 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H16 #34 C1 #1 2.924 0.147 0.372 -0.225 9.109 3.633 0.027
H16 #34 C2 #2 3.708 -0.024 0.033 -0.057 1.143 3.793 0.025
H16 #34 C12 #12 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025
H16 #34 C13 #13 3.900 -0.024 0.017 -0.041 -1.891 3.793 0.025
H16 #34 C14 #14 3.379 -0.001 0.103 -0.104 0.436 3.793 0.025
H16 #34 N1 #18 2.491 1.066 1.666 -0.600 -8.038 3.563 0.030
H16 #34 N2 #19 2.755 0.303 0.617 -0.315 -6.513 3.563 0.030
H16 #34 N3 #20 2.736 0.151 0.410 -0.259 -3.046 3.368 0.034
H16 #34 O1 #22 3.370 -0.035 0.025 -0.061 -8.301 3.280 0.036
H10 #35 C2 #2 3.371 -0.031 0.035 -0.067 2.322 3.403 0.031
H10 #35 C8 #8 3.319 -0.033 0.028 -0.061 14.021 3.276 0.033
H10 #35 C11 #11 2.769 0.137 0.376 -0.239 3.269 3.403 0.031
H10 #35 C16 #16 2.910 0.041 0.214 -0.173 -6.227 3.403 0.031
H10 #35 O1 #22 2.536 -0.018 0.012 -0.030 -20.314 2.443 0.019
H10 #35 H16 #34 2.495 -0.002 0.085 -0.088 7.241 2.792 0.021
H30 #36 C9 #9 3.182 -0.032 0.048 -0.080 2.350 3.276 0.033
H30 #36 O2 #23 2.189 -0.003 0.075 -0.078 -31.700 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SPIRO-BIS(ETHYLENEDITHIA)-SILANE 981051409
New Structure Name/Conformational Index: DANCUQ
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON O OR S 10
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 3
PI PAIR ON O OR S 11
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI S1 #2 S S2 #3 S C1 #4 CR
C2 #5 CR H11 #6 HC H12 #7 HC H21 #8 HC
H22 #9 HC S1B #10 S S2B #11 S C1B #12 CR
C2B #13 CR H11B #14 HC H12B #15 HC H21B #16 HC
H22B #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 S1 #2 15 S2 #3 15 C1 #4 1
C2 #5 1 H11 #6 5 H12 #7 5 H21 #8 5
H22 #9 5 S1B #10 15 S2B #11 15 C1B #12 1
C2B #13 1 H11B #14 5 H12B #15 5 H21B #16 5
H22B #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 S1 #2 0.000 S2 #3 0.000 C1 #4 0.000
C2 #5 0.000 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000
H22 #9 0.000 S1B #10 0.000 S2B #11 0.000 C1B #12 0.000
C2B #13 0.000 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000
H22B #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 1.320 S1 #2 -0.560 S2 #3 -0.560 C1 #4 0.230
C2 #5 0.230 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000
H22 #9 0.000 S1B #10 -0.560 S2B #11 -0.560 C1B #12 0.230
C2B #13 0.230 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000
H22B #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -32.45003
Bond Stretching 1.63992
Angle Bending 7.49283
Out-of-Plane Bending 0.00000
Stretch-Bend 0.09204
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.03109
Total Torsion -0.03109
Nonbonded
vdW Repulsion 8.73562
vdW Attraction -6.69588
Net vdW 2.03974
Electrostatic -43.68347
RMS gradient = 1.96E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 S1 #2 19 15 0 2.111 2.146 -0.035 0.187 2.022
SI1 #1 S2 #3 19 15 0 2.111 2.146 -0.035 0.187 2.022
SI1 #1 S1B #10 19 15 0 2.111 2.146 -0.035 0.186 2.022
SI1 #1 S2B #11 19 15 0 2.111 2.146 -0.035 0.187 2.022
S1 #2 C1 #4 15 1 0 1.830 1.805 0.025 0.127 2.893
S2 #3 C2 #5 15 1 0 1.830 1.805 0.025 0.126 2.893
C1 #4 H11 #6 1 5 0 1.096 1.093 0.003 0.004 4.766
C1 #4 H12 #7 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #4 C1B #12 1 1 0 1.533 1.508 0.025 0.184 4.258
C2 #5 H21 #8 1 5 0 1.096 1.093 0.003 0.004 4.766
C2 #5 H22 #9 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #5 C2B #13 1 1 0 1.533 1.508 0.025 0.184 4.258
S1B #10 C1B #12 15 1 0 1.830 1.805 0.025 0.127 2.893
S2B #11 C2B #13 15 1 0 1.830 1.805 0.025 0.126 2.893
C1B #12 H11B #14 1 5 0 1.096 1.093 0.003 0.004 4.766
C1B #12 H12B #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C2B #13 H21B #16 1 5 0 1.096 1.093 0.003 0.004 4.766
C2B #13 H22B #17 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.6399
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 SI1 #1 S2 15 19 15 0 113.610 108.681 4.929 0.420 0.816
S1 SI1 #1 S1B 15 19 15 0 101.282 108.681 -7.399 1.030 0.816
S1 SI1 #1 S2B 15 19 15 0 113.824 108.681 5.143 0.456 0.816
S2 SI1 #1 S1B 15 19 15 0 113.819 108.681 5.138 0.455 0.816
S2 SI1 #1 S2B 15 19 15 0 101.283 108.681 -7.398 1.030 0.816
S1B SI1 #1 S2B 15 19 15 0 113.605 108.681 4.924 0.419 0.816
SI1 S1 #2 C1 19 15 1 0 96.891 102.069 -5.178 0.613 1.007
SI1 S2 #3 C2 19 15 1 0 96.888 102.069 -5.181 0.614 1.007
S1 C1 #4 H11 15 1 5 0 108.820 109.609 -0.789 0.008 0.576
S1 C1 #4 H12 15 1 5 0 108.494 109.609 -1.115 0.016 0.576
S1 C1 #4 C1B 15 1 1 0 111.399 107.397 4.002 0.254 0.743
H11 C1 #4 H12 5 1 5 0 107.350 108.836 -1.486 0.025 0.516
H11 C1 #4 C1B 5 1 1 0 110.650 110.549 0.101 0.000 0.636
H12 C1 #4 C1B 5 1 1 0 110.012 110.549 -0.537 0.004 0.636
S2 C2 #5 H21 15 1 5 0 108.819 109.609 -0.790 0.008 0.576
S2 C2 #5 H22 15 1 5 0 108.494 109.609 -1.115 0.016 0.576
S2 C2 #5 C2B 15 1 1 0 111.401 107.397 4.004 0.254 0.743
H21 C2 #5 H22 5 1 5 0 107.349 108.836 -1.487 0.025 0.516
H21 C2 #5 C2B 5 1 1 0 110.650 110.549 0.101 0.000 0.636
H22 C2 #5 C2B 5 1 1 0 110.013 110.549 -0.536 0.004 0.636
SI1 S1B #10 C1B 19 15 1 0 96.888 102.069 -5.181 0.614 1.007
SI1 S2B #11 C2B 19 15 1 0 96.886 102.069 -5.183 0.615 1.007
C1 C1B #12 S1B 1 1 15 0 111.399 107.397 4.002 0.254 0.743
C1 C1B #12 H11B 1 1 5 0 110.650 110.549 0.101 0.000 0.636
C1 C1B #12 H12B 1 1 5 0 110.012 110.549 -0.537 0.004 0.636
S1B C1B #12 H11B 15 1 5 0 108.820 109.609 -0.789 0.008 0.576
S1B C1B #12 H12B 15 1 5 0 108.494 109.609 -1.115 0.016 0.576
H11B C1B #12 H12B 5 1 5 0 107.350 108.836 -1.486 0.025 0.516
C2 C2B #13 S2B 1 1 15 0 111.401 107.397 4.004 0.254 0.743
C2 C2B #13 H21B 1 1 5 0 110.650 110.549 0.101 0.000 0.636
C2 C2B #13 H22B 1 1 5 0 110.013 110.549 -0.536 0.004 0.636
S2B C2B #13 H21B 15 1 5 0 108.821 109.609 -0.788 0.008 0.576
S2B C2B #13 H22B 15 1 5 0 108.492 109.609 -1.117 0.016 0.576
H21B C2B #13 H22B 5 1 5 0 107.349 108.836 -1.487 0.025 0.516
TOTAL ANGLE STRAIN ENERGY = 7.4928
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 SI1 #1 S2 15 19 15 0 113.610 4.929 -0.035 -0.107 0.250
S2 SI1 #1 S1 15 19 15 0 113.610 4.929 -0.035 -0.107 0.250
S1 SI1 #1 S1B 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250
S1B SI1 #1 S1 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250
S1 SI1 #1 S2B 15 19 15 0 113.824 5.143 -0.035 -0.112 0.250
S2B SI1 #1 S1 15 19 15 0 113.824 5.143 -0.035 -0.112 0.250
S2 SI1 #1 S1B 15 19 15 0 113.819 5.138 -0.035 -0.112 0.250
S1B SI1 #1 S2 15 19 15 0 113.819 5.138 -0.035 -0.111 0.250
S2 SI1 #1 S2B 15 19 15 0 101.283 -7.398 -0.035 0.161 0.250
S2B SI1 #1 S2 15 19 15 0 101.283 -7.398 -0.035 0.161 0.250
S1B SI1 #1 S2B 15 19 15 0 113.605 4.924 -0.035 -0.107 0.250
S2B SI1 #1 S1B 15 19 15 0 113.605 4.924 -0.035 -0.107 0.250
SI1 S1 #2 C1 19 15 1 0 96.891 -5.178 -0.035 0.113 0.250
C1 S1 #2 SI1 1 15 19 0 96.891 -5.178 0.025 -0.082 0.250
SI1 S2 #3 C2 19 15 1 0 96.888 -5.181 -0.035 0.113 0.250
C2 S2 #3 SI1 1 15 19 0 96.888 -5.181 0.025 -0.082 0.250
S1 C1 #4 H11 15 1 5 0 108.820 -0.789 0.025 -0.013 0.255
H11 C1 #4 S1 5 1 15 0 108.820 -0.789 0.003 0.000 0.018
S1 C1 #4 H12 15 1 5 0 108.494 -1.115 0.025 -0.018 0.255
H12 C1 #4 S1 5 1 15 0 108.494 -1.115 0.002 0.000 0.018
S1 C1 #4 C1B 15 1 1 0 111.399 4.002 0.025 0.055 0.217
C1B C1 #4 S1 1 1 15 0 111.399 4.002 0.025 0.035 0.139
H11 C1 #4 H12 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115
H12 C1 #4 H11 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115
H11 C1 #4 C1B 5 1 1 0 110.650 0.101 0.003 0.000 0.070
C1B C1 #4 H11 1 1 5 0 110.650 0.101 0.025 0.001 0.227
H12 C1 #4 C1B 5 1 1 0 110.012 -0.537 0.002 0.000 0.070
C1B C1 #4 H12 1 1 5 0 110.012 -0.537 0.025 -0.008 0.227
S2 C2 #5 H21 15 1 5 0 108.819 -0.790 0.025 -0.013 0.255
H21 C2 #5 S2 5 1 15 0 108.819 -0.790 0.003 0.000 0.018
S2 C2 #5 H22 15 1 5 0 108.494 -1.115 0.025 -0.018 0.255
H22 C2 #5 S2 5 1 15 0 108.494 -1.115 0.002 0.000 0.018
S2 C2 #5 C2B 15 1 1 0 111.401 4.004 0.025 0.055 0.217
C2B C2 #5 S2 1 1 15 0 111.401 4.004 0.025 0.035 0.139
H21 C2 #5 H22 5 1 5 0 107.349 -1.487 0.003 -0.001 0.115
H22 C2 #5 H21 5 1 5 0 107.349 -1.487 0.002 -0.001 0.115
H21 C2 #5 C2B 5 1 1 0 110.650 0.101 0.003 0.000 0.070
C2B C2 #5 H21 1 1 5 0 110.650 0.101 0.025 0.001 0.227
H22 C2 #5 C2B 5 1 1 0 110.013 -0.536 0.002 0.000 0.070
C2B C2 #5 H22 1 1 5 0 110.013 -0.536 0.025 -0.008 0.227
SI1 S1B #10 C1B 19 15 1 0 96.888 -5.181 -0.035 0.112 0.250
C1B S1B #10 SI1 1 15 19 0 96.888 -5.181 0.025 -0.082 0.250
SI1 S2B #11 C2B 19 15 1 0 96.886 -5.183 -0.035 0.113 0.250
C2B S2B #11 SI1 1 15 19 0 96.886 -5.183 0.025 -0.082 0.250
C1 C1B #12 S1B 1 1 15 0 111.399 4.002 0.025 0.035 0.139
S1B C1B #12 C1 15 1 1 0 111.399 4.002 0.025 0.055 0.217
C1 C1B #12 H11B 1 1 5 0 110.650 0.101 0.025 0.001 0.227
H11B C1B #12 C1 5 1 1 0 110.650 0.101 0.003 0.000 0.070
C1 C1B #12 H12B 1 1 5 0 110.012 -0.537 0.025 -0.008 0.227
H12B C1B #12 C1 5 1 1 0 110.012 -0.537 0.002 0.000 0.070
S1B C1B #12 H11B 15 1 5 0 108.820 -0.789 0.025 -0.013 0.255
H11B C1B #12 S1B 5 1 15 0 108.820 -0.789 0.003 0.000 0.018
S1B C1B #12 H12B 15 1 5 0 108.494 -1.115 0.025 -0.018 0.255
H12B C1B #12 S1B 5 1 15 0 108.494 -1.115 0.002 0.000 0.018
H11B C1B #12 H12B 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115
H12B C1B #12 H11B 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115
C2 C2B #13 S2B 1 1 15 0 111.401 4.004 0.025 0.035 0.139
S2B C2B #13 C2 15 1 1 0 111.401 4.004 0.025 0.055 0.217
C2 C2B #13 H21B 1 1 5 0 110.650 0.101 0.025 0.001 0.227
H21B C2B #13 C2 5 1 1 0 110.650 0.101 0.003 0.000 0.070
C2 C2B #13 H22B 1 1 5 0 110.013 -0.536 0.025 -0.008 0.227
H22B C2B #13 C2 5 1 1 0 110.013 -0.536 0.002 0.000 0.070
S2B C2B #13 H21B 15 1 5 0 108.821 -0.788 0.025 -0.013 0.255
H21B C2B #13 S2B 5 1 15 0 108.821 -0.788 0.003 0.000 0.018
S2B C2B #13 H22B 15 1 5 0 108.492 -1.117 0.025 -0.018 0.255
H22B C2B #13 S2B 5 1 15 0 108.492 -1.117 0.002 0.000 0.018
H21B C2B #13 H22B 5 1 5 0 107.349 -1.487 0.003 -0.001 0.115
H22B C2B #13 H21B 5 1 5 0 107.349 -1.487 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0920
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 S1 #2 C1 #4 H11 19 15 1 5 0 -83.729 0.136 0.000 0.000 0.400
SI1 S1 #2 C1 #4 H12 19 15 1 5 0 159.770 0.102 0.000 0.000 0.400
SI1 S1 #2 C1 #4 C1B 19 15 1 1 5 38.528 0.095 0.000 0.000 0.336
SI1 S2 #3 C2 #5 H21 19 15 1 5 0 -83.732 0.136 0.000 0.000 0.400
SI1 S2 #3 C2 #5 H22 19 15 1 5 0 159.769 0.102 0.000 0.000 0.400
SI1 S2 #3 C2 #5 C2B 19 15 1 1 5 38.526 0.095 0.000 0.000 0.336
SI1 S1B #10 C1B #12 C1 19 15 1 1 5 38.528 0.095 0.000 0.000 0.336
SI1 S1B #10 C1B #12 H11B 19 15 1 5 0 -83.730 0.136 0.000 0.000 0.400
SI1 S1B #10 C1B #12 H12B 19 15 1 5 0 159.770 0.102 0.000 0.000 0.400
SI1 S2B #11 C2B #13 C2 19 15 1 1 5 38.531 0.095 0.000 0.000 0.336
SI1 S2B #11 C2B #13 H21B 19 15 1 5 0 -83.728 0.135 0.000 0.000 0.400
SI1 S2B #11 C2B #13 H22B 19 15 1 5 0 159.773 0.102 0.000 0.000 0.400
S1 SI1 #1 S2 #3 C2 15 19 15 1 0 -134.078 0.222 0.000 0.000 0.255
S1 SI1 #1 S1B #10 C1B 15 19 15 1 5 -11.621 0.232 0.000 0.000 0.255
S1 SI1 #1 S2B #11 C2B 15 19 15 1 0 110.687 0.240 0.000 0.000 0.255
S1 C1 #4 C1B #12 S1B 15 1 1 15 5 -54.443 -0.340 0.200 -0.800 1.500
S1 C1 #4 C1B #12 H11B 15 1 1 5 0 66.753 0.264 1.142 -0.644 0.367
S1 C1 #4 C1B #12 H12B 15 1 1 5 0 -174.795 0.004 1.142 -0.644 0.367
S2 SI1 #1 S1 #2 C1 15 19 15 1 0 -134.075 0.222 0.000 0.000 0.255
S2 SI1 #1 S1B #10 C1B 15 19 15 1 0 110.688 0.240 0.000 0.000 0.255
S2 SI1 #1 S2B #11 C2B 15 19 15 1 5 -11.625 0.232 0.000 0.000 0.255
S2 C2 #5 C2B #13 S2B 15 1 1 15 5 -54.446 -0.340 0.200 -0.800 1.500
S2 C2 #5 C2B #13 H21B 15 1 1 5 0 66.752 0.264 1.142 -0.644 0.367
S2 C2 #5 C2B #13 H22B 15 1 1 5 0 -174.797 0.004 1.142 -0.644 0.367
C1 S1 #2 SI1 #1 S1B 1 15 19 15 5 -11.621 0.232 0.000 0.000 0.255
C1 S1 #2 SI1 #1 S2B 1 15 19 15 0 110.685 0.240 0.000 0.000 0.255
C2 S2 #3 SI1 #1 S1B 1 15 19 15 0 110.686 0.240 0.000 0.000 0.255
C2 S2 #3 SI1 #1 S2B 1 15 19 15 5 -11.618 0.232 0.000 0.000 0.255
H11 C1 #4 C1B #12 S1B 5 1 1 15 0 66.753 0.264 1.142 -0.644 0.367
H11 C1 #4 C1B #12 H11B 5 1 1 5 0 -172.052 -0.012 0.284 -1.386 0.314
H11 C1 #4 C1B #12 H12B 5 1 1 5 0 -53.599 -0.663 0.284 -1.386 0.314
H12 C1 #4 C1B #12 S1B 5 1 1 15 0 -174.795 0.004 1.142 -0.644 0.367
H12 C1 #4 C1B #12 H11B 5 1 1 5 0 -53.599 -0.663 0.284 -1.386 0.314
H12 C1 #4 C1B #12 H12B 5 1 1 5 0 64.853 -0.928 0.284 -1.386 0.314
H21 C2 #5 C2B #13 S2B 5 1 1 15 0 66.749 0.264 1.142 -0.644 0.367
H21 C2 #5 C2B #13 H21B 5 1 1 5 0 -172.052 -0.012 0.284 -1.386 0.314
H21 C2 #5 C2B #13 H22B 5 1 1 5 0 -53.601 -0.663 0.284 -1.386 0.314
H22 C2 #5 C2B #13 S2B 5 1 1 15 0 -174.800 0.004 1.142 -0.644 0.367
H22 C2 #5 C2B #13 H21B 5 1 1 5 0 -53.601 -0.663 0.284 -1.386 0.314
H22 C2 #5 C2B #13 H22B 5 1 1 5 0 64.850 -0.928 0.284 -1.386 0.314
S1B SI1 #1 S2B #11 C2B 15 19 15 1 0 -134.077 0.222 0.000 0.000 0.255
S2B SI1 #1 S1B #10 C1B 15 19 15 1 0 -134.078 0.222 0.000 0.000 0.255
TOTAL TORSION STRAIN ENERGY = -0.0311
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-41.644 2.040 8.736 -6.696 -43.683 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #4 S2 #3 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
C2 #5 S1 #2 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
H11 #6 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033
H12 #7 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
H21 #8 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033
H22 #9 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
S1B #10 C2 #5 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
S1B #10 H11 #6 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
S1B #10 H12 #7 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
S1B #10 H21 #8 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
S2B #11 C1 #4 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
S2B #11 H11 #6 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
S2B #11 H21 #8 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
S2B #11 H22 #9 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
C1B #12 S2 #3 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
C1B #12 S2B #11 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
C2B #13 S1 #2 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
C2B #13 S1B #10 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
H11B #14 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033
H11B #14 S1 #2 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
H11B #14 S2 #3 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
H11B #14 H11 #6 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H11B #14 H12 #7 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H12B #15 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
H12B #15 S1 #2 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
H12B #15 H11 #6 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H12B #15 H12 #7 2.535 0.030 0.150 -0.121 0.000 2.970 0.022
H21B #16 SI1 #1 3.307 0.356 0.717 -0.360 0.000 4.290 0.033
H21B #16 S1 #2 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
H21B #16 S2 #3 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
H21B #16 H21 #8 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H21B #16 H22 #9 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H22B #17 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
H22B #17 S2 #3 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
H22B #17 H21 #8 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H22B #17 H22 #9 2.535 0.029 0.150 -0.121 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,4'-DIAMINODIPHENYL SULFONE (REDETERMINATION OF DICKINSON 981051409
New Structure Name/Conformational Index: DAPSUO03
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 NC=C
N2 #5 NC=C C1 #6 CB C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 CB
C12 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HNCC H10 #27 HNCC H11 #28 HNCC
H12 #29 HNCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 40
N2 #5 40 C1 #6 37 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 37
C12 #17 37 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 28 H10 #27 28 H11 #28 28
H12 #29 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000
N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.318 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.900
N2 #5 -0.900 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150
C4 #9 0.100 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.009
C8 #13 -0.150 C9 #14 -0.150 C10 #15 0.100 C11 #16 -0.150
C12 #17 -0.150 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150
H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150
H8 #25 0.150 H9 #26 0.400 H10 #27 0.400 H11 #28 0.400
H12 #29 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.72510
Bond Stretching 2.59569
Angle Bending 5.17436
Out-of-Plane Bending 1.52676
Stretch-Bend 0.33542
Bond Torsion
Rotatable Bonds 6.17365
Ring Bonds 1.17761
Total Torsion 7.35127
Nonbonded
vdW Repulsion 62.78969
vdW Attraction -31.52589
Net vdW 31.26380
Electrostatic 17.47781
RMS gradient = 3.26E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.452 1.450 0.002 0.004 10.748
S1 #1 O2 #3 18 32 0 1.452 1.450 0.002 0.003 10.748
S1 #1 C1 #6 18 37 0 1.778 1.770 0.008 0.015 3.281
S1 #1 C7 #12 18 37 0 1.778 1.770 0.008 0.015 3.281
N1 #4 C4 #9 40 37 0 1.398 1.398 0.000 0.000 6.168
N1 #4 H9 #26 40 28 0 1.015 1.018 -0.003 0.004 6.576
N1 #4 H10 #27 40 28 0 1.015 1.018 -0.003 0.004 6.576
N2 #5 C10 #15 40 37 0 1.398 1.398 0.000 0.000 6.168
N2 #5 H11 #28 40 28 0 1.015 1.018 -0.003 0.004 6.576
N2 #5 H12 #29 40 28 0 1.015 1.018 -0.003 0.004 6.576
C1 #6 C2 #7 37 37 0 1.395 1.374 0.021 0.177 5.573
C1 #6 C6 #11 37 37 0 1.396 1.374 0.022 0.187 5.573
C2 #7 C3 #8 37 37 0 1.398 1.374 0.024 0.211 5.573
C2 #7 H1 #18 37 5 0 1.088 1.084 0.004 0.005 5.306
C3 #8 C4 #9 37 37 0 1.399 1.374 0.025 0.237 5.573
C3 #8 H2 #19 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #9 C5 #10 37 37 0 1.399 1.374 0.025 0.236 5.573
C5 #10 C6 #11 37 37 0 1.397 1.374 0.023 0.206 5.573
C5 #10 H3 #20 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #11 H4 #21 37 5 0 1.087 1.084 0.003 0.005 5.306
C7 #12 C8 #13 37 37 0 1.396 1.374 0.022 0.185 5.573
C7 #12 C12 #17 37 37 0 1.395 1.374 0.021 0.178 5.573
C8 #13 C9 #14 37 37 0 1.397 1.374 0.023 0.208 5.573
C8 #13 H5 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #14 C10 #15 37 37 0 1.399 1.374 0.025 0.234 5.573
C9 #14 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #15 C11 #16 37 37 0 1.399 1.374 0.025 0.236 5.573
C11 #16 C12 #17 37 37 0 1.398 1.374 0.024 0.211 5.573
C11 #16 H7 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #17 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306
TOTAL BOND STRAIN ENERGY = 2.5957
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 120.319 120.924 -0.605 0.013 1.569
O1 S1 #1 C1 32 18 37 0 107.115 105.280 1.835 0.109 1.497
O1 S1 #1 C7 32 18 37 0 107.779 105.280 2.499 0.201 1.497
O2 S1 #1 C1 32 18 37 0 107.783 105.280 2.503 0.202 1.497
O2 S1 #1 C7 32 18 37 0 107.113 105.280 1.833 0.109 1.497
C1 S1 #1 C7 37 18 37 0 105.893 104.380 1.513 0.057 1.157
C4 N1 #4 H9 37 40 28 0 114.272 110.288 3.984 0.224 0.662
C4 N1 #4 H10 37 40 28 0 114.264 110.288 3.976 0.223 0.662
H9 N1 #4 H10 28 40 28 0 112.410 109.160 3.250 0.127 0.560
C10 N2 #5 H11 37 40 28 0 114.257 110.288 3.969 0.222 0.662
C10 N2 #5 H12 37 40 28 0 114.272 110.288 3.984 0.224 0.662
H11 N2 #5 H12 28 40 28 0 112.408 109.160 3.248 0.127 0.560
S1 C1 #6 C2 18 37 37 0 119.989 113.991 5.998 0.777 1.029
S1 C1 #6 C6 18 37 37 0 119.416 113.991 5.425 0.639 1.029
C2 C1 #6 C6 37 37 37 0 120.550 119.977 0.573 0.005 0.669
C1 C2 #7 C3 37 37 37 0 119.369 119.977 -0.608 0.005 0.669
C1 C2 #7 H1 37 37 5 0 121.095 120.571 0.524 0.003 0.563
C3 C2 #7 H1 37 37 5 0 119.525 120.571 -1.046 0.014 0.563
C2 C3 #8 C4 37 37 37 0 120.848 119.977 0.871 0.011 0.669
C2 C3 #8 H2 37 37 5 0 119.034 120.571 -1.537 0.029 0.563
C4 C3 #8 H2 37 37 5 0 120.117 120.571 -0.454 0.003 0.563
N1 C4 #9 C3 40 37 37 0 120.154 121.633 -1.479 0.051 1.045
N1 C4 #9 C5 40 37 37 0 120.157 121.633 -1.476 0.050 1.045
C3 C4 #9 C5 37 37 37 0 118.797 119.977 -1.180 0.021 0.669
C4 C5 #10 C6 37 37 37 0 120.823 119.977 0.846 0.010 0.669
C4 C5 #10 H3 37 37 5 0 120.114 120.571 -0.457 0.003 0.563
C6 C5 #10 H3 37 37 5 0 119.062 120.571 -1.509 0.028 0.563
C1 C6 #11 C5 37 37 37 0 119.394 119.977 -0.583 0.005 0.669
C1 C6 #11 H4 37 37 5 0 120.982 120.571 0.411 0.002 0.563
C5 C6 #11 H4 37 37 5 0 119.612 120.571 -0.959 0.011 0.563
S1 C7 #12 C8 18 37 37 0 119.414 113.991 5.423 0.638 1.029
S1 C7 #12 C12 18 37 37 0 119.990 113.991 5.999 0.778 1.029
C8 C7 #12 C12 37 37 37 0 120.551 119.977 0.574 0.005 0.669
C7 C8 #13 C9 37 37 37 0 119.393 119.977 -0.584 0.005 0.669
C7 C8 #13 H5 37 37 5 0 120.984 120.571 0.413 0.002 0.563
C9 C8 #13 H5 37 37 5 0 119.610 120.571 -0.961 0.011 0.563
C8 C9 #14 C10 37 37 37 0 120.823 119.977 0.846 0.010 0.669
C8 C9 #14 H6 37 37 5 0 119.059 120.571 -1.512 0.029 0.563
C10 C9 #14 H6 37 37 5 0 120.117 120.571 -0.454 0.003 0.563
N2 C10 #15 C9 40 37 37 0 120.153 121.633 -1.480 0.051 1.045
N2 C10 #15 C11 40 37 37 0 120.155 121.633 -1.478 0.051 1.045
C9 C10 #15 C11 37 37 37 0 118.801 119.977 -1.176 0.020 0.669
C10 C11 #16 C12 37 37 37 0 120.847 119.977 0.870 0.011 0.669
C10 C11 #16 H7 37 37 5 0 120.123 120.571 -0.448 0.002 0.563
C12 C11 #16 H7 37 37 5 0 119.029 120.571 -1.542 0.030 0.563
C7 C12 #17 C11 37 37 37 0 119.368 119.977 -0.609 0.005 0.669
C7 C12 #17 H8 37 37 5 0 121.098 120.571 0.527 0.003 0.563
C11 C12 #17 H8 37 37 5 0 119.523 120.571 -1.048 0.014 0.563
TOTAL ANGLE STRAIN ENERGY = 5.1744
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 120.319 -0.605 0.002 -0.001 0.404
O2 S1 #1 O1 32 18 32 0 120.319 -0.605 0.002 -0.001 0.404
O1 S1 #1 C1 32 18 37 0 107.115 1.835 0.002 0.003 0.300
C1 S1 #1 O1 37 18 32 0 107.115 1.835 0.008 0.011 0.300
O1 S1 #1 C7 32 18 37 0 107.779 2.499 0.002 0.004 0.300
C7 S1 #1 O1 37 18 32 0 107.779 2.499 0.008 0.015 0.300
O2 S1 #1 C1 32 18 37 0 107.783 2.503 0.002 0.004 0.300
C1 S1 #1 O2 37 18 32 0 107.783 2.503 0.008 0.015 0.300
O2 S1 #1 C7 32 18 37 0 107.113 1.833 0.002 0.003 0.300
C7 S1 #1 O2 37 18 32 0 107.113 1.833 0.008 0.011 0.300
C1 S1 #1 C7 37 18 37 0 105.893 1.513 0.008 0.009 0.300
C7 S1 #1 C1 37 18 37 0 105.893 1.513 0.008 0.009 0.300
C4 N1 #4 H9 37 40 28 0 114.272 3.984 0.000 0.001 0.423
H9 N1 #4 C4 28 40 37 0 114.272 3.984 -0.003 -0.005 0.186
C4 N1 #4 H10 37 40 28 0 114.264 3.976 0.000 0.001 0.423
H10 N1 #4 C4 28 40 37 0 114.264 3.976 -0.003 -0.005 0.186
H9 N1 #4 H10 28 40 28 0 112.410 3.250 -0.003 -0.002 0.094
H10 N1 #4 H9 28 40 28 0 112.410 3.250 -0.003 -0.002 0.094
C10 N2 #5 H11 37 40 28 0 114.257 3.969 0.000 0.001 0.423
H11 N2 #5 C10 28 40 37 0 114.257 3.969 -0.003 -0.005 0.186
C10 N2 #5 H12 37 40 28 0 114.272 3.984 0.000 0.001 0.423
H12 N2 #5 C10 28 40 37 0 114.272 3.984 -0.003 -0.005 0.186
H11 N2 #5 H12 28 40 28 0 112.408 3.248 -0.003 -0.002 0.094
H12 N2 #5 H11 28 40 28 0 112.408 3.248 -0.003 -0.002 0.094
S1 C1 #6 C2 18 37 37 0 119.989 5.998 0.008 0.061 0.500
C2 C1 #6 S1 37 37 18 0 119.989 5.998 0.021 0.097 0.300
S1 C1 #6 C6 18 37 37 0 119.416 5.425 0.008 0.055 0.500
C6 C1 #6 S1 37 37 18 0 119.416 5.425 0.022 0.090 0.300
C2 C1 #6 C6 37 37 37 0 120.550 0.573 0.021 -0.013 -0.411
C6 C1 #6 C2 37 37 37 0 120.550 0.573 0.022 -0.013 -0.411
C1 C2 #7 C3 37 37 37 0 119.369 -0.608 0.021 0.013 -0.411
C3 C2 #7 C1 37 37 37 0 119.369 -0.608 0.024 0.015 -0.411
C1 C2 #7 H1 37 37 5 0 121.095 0.524 0.021 0.007 0.250
H1 C2 #7 C1 5 37 37 0 121.095 0.524 0.004 0.001 0.279
C3 C2 #7 H1 37 37 5 0 119.525 -1.046 0.024 -0.015 0.250
H1 C2 #7 C3 5 37 37 0 119.525 -1.046 0.004 -0.003 0.279
C2 C3 #8 C4 37 37 37 0 120.848 0.871 0.024 -0.021 -0.411
C4 C3 #8 C2 37 37 37 0 120.848 0.871 0.025 -0.022 -0.411
C2 C3 #8 H2 37 37 5 0 119.034 -1.537 0.024 -0.023 0.250
H2 C3 #8 C2 5 37 37 0 119.034 -1.537 0.003 -0.004 0.279
C4 C3 #8 H2 37 37 5 0 120.117 -0.454 0.025 -0.007 0.250
H2 C3 #8 C4 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279
N1 C4 #9 C3 40 37 37 0 120.154 -1.479 0.000 -0.001 0.901
C3 C4 #9 N1 37 37 40 0 120.154 -1.479 0.025 -0.040 0.429
N1 C4 #9 C5 40 37 37 0 120.157 -1.476 0.000 -0.001 0.901
C5 C4 #9 N1 37 37 40 0 120.157 -1.476 0.025 -0.040 0.429
C3 C4 #9 C5 37 37 37 0 118.797 -1.180 0.025 0.030 -0.411
C5 C4 #9 C3 37 37 37 0 118.797 -1.180 0.025 0.030 -0.411
C4 C5 #10 C6 37 37 37 0 120.823 0.846 0.025 -0.022 -0.411
C6 C5 #10 C4 37 37 37 0 120.823 0.846 0.023 -0.020 -0.411
C4 C5 #10 H3 37 37 5 0 120.114 -0.457 0.025 -0.007 0.250
H3 C5 #10 C4 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279
C6 C5 #10 H3 37 37 5 0 119.062 -1.509 0.023 -0.022 0.250
H3 C5 #10 C6 5 37 37 0 119.062 -1.509 0.003 -0.003 0.279
C1 C6 #11 C5 37 37 37 0 119.394 -0.583 0.022 0.013 -0.411
C5 C6 #11 C1 37 37 37 0 119.394 -0.583 0.023 0.014 -0.411
C1 C6 #11 H4 37 37 5 0 120.982 0.411 0.022 0.006 0.250
H4 C6 #11 C1 5 37 37 0 120.982 0.411 0.003 0.001 0.279
C5 C6 #11 H4 37 37 5 0 119.612 -0.959 0.023 -0.014 0.250
H4 C6 #11 C5 5 37 37 0 119.612 -0.959 0.003 -0.002 0.279
S1 C7 #12 C8 18 37 37 0 119.414 5.423 0.008 0.055 0.500
C8 C7 #12 S1 37 37 18 0 119.414 5.423 0.022 0.090 0.300
S1 C7 #12 C12 18 37 37 0 119.990 5.999 0.008 0.061 0.500
C12 C7 #12 S1 37 37 18 0 119.990 5.999 0.021 0.097 0.300
C8 C7 #12 C12 37 37 37 0 120.551 0.574 0.022 -0.013 -0.411
C12 C7 #12 C8 37 37 37 0 120.551 0.574 0.021 -0.013 -0.411
C7 C8 #13 C9 37 37 37 0 119.393 -0.584 0.022 0.013 -0.411
C9 C8 #13 C7 37 37 37 0 119.393 -0.584 0.023 0.014 -0.411
C7 C8 #13 H5 37 37 5 0 120.984 0.413 0.022 0.006 0.250
H5 C8 #13 C7 5 37 37 0 120.984 0.413 0.004 0.001 0.279
C9 C8 #13 H5 37 37 5 0 119.610 -0.961 0.023 -0.014 0.250
H5 C8 #13 C9 5 37 37 0 119.610 -0.961 0.004 -0.002 0.279
C8 C9 #14 C10 37 37 37 0 120.823 0.846 0.023 -0.020 -0.411
C10 C9 #14 C8 37 37 37 0 120.823 0.846 0.025 -0.022 -0.411
C8 C9 #14 H6 37 37 5 0 119.059 -1.512 0.023 -0.022 0.250
H6 C9 #14 C8 5 37 37 0 119.059 -1.512 0.003 -0.004 0.279
C10 C9 #14 H6 37 37 5 0 120.117 -0.454 0.025 -0.007 0.250
H6 C9 #14 C10 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279
N2 C10 #15 C9 40 37 37 0 120.153 -1.480 0.000 -0.001 0.901
C9 C10 #15 N2 37 37 40 0 120.153 -1.480 0.025 -0.039 0.429
N2 C10 #15 C11 40 37 37 0 120.155 -1.478 0.000 -0.001 0.901
C11 C10 #15 N2 37 37 40 0 120.155 -1.478 0.025 -0.040 0.429
C9 C10 #15 C11 37 37 37 0 118.801 -1.176 0.025 0.030 -0.411
C11 C10 #15 C9 37 37 37 0 118.801 -1.176 0.025 0.030 -0.411
C10 C11 #16 C12 37 37 37 0 120.847 0.870 0.025 -0.022 -0.411
C12 C11 #16 C10 37 37 37 0 120.847 0.870 0.024 -0.021 -0.411
C10 C11 #16 H7 37 37 5 0 120.123 -0.448 0.025 -0.007 0.250
H7 C11 #16 C10 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279
C12 C11 #16 H7 37 37 5 0 119.029 -1.542 0.024 -0.023 0.250
H7 C11 #16 C12 5 37 37 0 119.029 -1.542 0.003 -0.004 0.279
C7 C12 #17 C11 37 37 37 0 119.368 -0.609 0.021 0.014 -0.411
C11 C12 #17 C7 37 37 37 0 119.368 -0.609 0.024 0.015 -0.411
C7 C12 #17 H8 37 37 5 0 121.098 0.527 0.021 0.007 0.250
H8 C12 #17 C7 5 37 37 0 121.098 0.527 0.004 0.001 0.279
C11 C12 #17 H8 37 37 5 0 119.523 -1.048 0.024 -0.015 0.250
H8 C12 #17 C11 5 37 37 0 119.523 -1.048 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3354
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 H9 H10 #27 37 40 28 28 43.104 0.163 0.004
C4 N1 H10 H9 #26 37 40 28 28 -43.100 0.163 0.004
H9 N1 H10 C4 #9 28 40 28 37 42.361 0.157 0.004
C10 N2 H11 H12 #29 37 40 28 28 -43.107 0.163 0.004
C10 N2 H12 H11 #28 37 40 28 28 43.113 0.163 0.004
H11 N2 H12 C10 #15 28 40 28 37 -42.370 0.157 0.004
S1 C1 C2 C6 #11 18 37 37 37 2.122 0.003 0.035
S1 C1 C6 C2 #7 18 37 37 37 -2.110 0.003 0.035
C2 C1 C6 S1 #1 37 37 37 18 2.135 0.003 0.035
C1 C2 C3 H1 #18 37 37 37 5 -1.014 0.000 0.015
C1 C2 H1 C3 #8 37 37 5 37 1.032 0.000 0.015
C3 C2 H1 C1 #6 37 37 5 37 -1.016 0.000 0.015
C2 C3 C4 H2 #19 37 37 37 5 -0.335 0.000 0.015
C2 C3 H2 C4 #9 37 37 5 37 0.329 0.000 0.015
C4 C3 H2 C2 #7 37 37 5 37 -0.332 0.000 0.015
N1 C4 C3 C5 #10 40 37 37 37 -9.441 0.090 0.046
N1 C4 C5 C3 #8 40 37 37 37 9.441 0.090 0.046
C3 C4 C5 N1 #4 37 37 37 40 -9.314 0.087 0.046
C4 C5 C6 H3 #20 37 37 37 5 -0.362 0.000 0.015
C4 C5 H3 C6 #11 37 37 5 37 0.359 0.000 0.015
C6 C5 H3 C4 #9 37 37 5 37 -0.356 0.000 0.015
C1 C6 C5 H4 #21 37 37 37 5 1.129 0.000 0.015
C1 C6 H4 C5 #10 37 37 5 37 -1.147 0.000 0.015
C5 C6 H4 C1 #6 37 37 5 37 1.131 0.000 0.015
S1 C7 C8 C12 #17 18 37 37 37 -2.106 0.003 0.035
S1 C7 C12 C8 #13 18 37 37 37 2.118 0.003 0.035
C8 C7 C12 S1 #1 37 37 37 18 -2.130 0.003 0.035
C7 C8 C9 H5 #22 37 37 37 5 1.132 0.000 0.015
C7 C8 H5 C9 #14 37 37 5 37 -1.151 0.000 0.015
C9 C8 H5 C7 #12 37 37 5 37 1.135 0.000 0.015
C8 C9 C10 H6 #23 37 37 37 5 0.366 0.000 0.015
C8 C9 H6 C10 #15 37 37 5 37 -0.360 0.000 0.015
C10 C9 H6 C8 #13 37 37 5 37 0.363 0.000 0.015
N2 C10 C9 C11 #16 40 37 37 37 9.440 0.090 0.046
N2 C10 C11 C9 #14 40 37 37 37 -9.440 0.090 0.046
C9 C10 C11 N2 #5 37 37 37 40 9.314 0.087 0.046
C10 C11 C12 H7 #24 37 37 37 5 0.328 0.000 0.015
C10 C11 H7 C12 #17 37 37 5 37 -0.326 0.000 0.015
C12 C11 H7 C10 #15 37 37 5 37 0.322 0.000 0.015
C7 C12 C11 H8 #25 37 37 37 5 -1.019 0.000 0.015
C7 C12 H8 C11 #16 37 37 5 37 1.037 0.000 0.015
C11 C12 H8 C7 #12 37 37 5 37 -1.021 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.5268
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #6 C2 #7 C3 18 37 37 37 0 -179.454 0.001 0.000 7.000 0.000
S1 C1 #6 C2 #7 H1 18 37 37 5 0 -0.639 0.001 0.000 7.000 0.000
S1 C1 #6 C6 #11 C5 18 37 37 37 0 179.469 0.001 0.000 7.000 0.000
S1 C1 #6 C6 #11 H4 18 37 37 5 0 0.786 0.001 0.000 7.000 0.000
S1 C7 #12 C8 #13 C9 18 37 37 37 0 179.472 0.001 0.000 7.000 0.000
S1 C7 #12 C8 #13 H5 18 37 37 5 0 0.793 0.001 0.000 7.000 0.000
S1 C7 #12 C12 #17 C11 18 37 37 37 0 -179.454 0.001 0.000 7.000 0.000
S1 C7 #12 C12 #17 H8 18 37 37 5 0 -0.644 0.001 0.000 7.000 0.000
O1 S1 #1 C1 #6 C2 32 18 37 37 0 144.798 -0.724 -0.173 -0.965 -0.610
O1 S1 #1 C1 #6 C6 32 18 37 37 0 -32.765 -0.703 -0.173 -0.965 -0.610
O1 S1 #1 C7 #12 C8 32 18 37 37 0 -163.569 -0.187 -0.173 -0.965 -0.610
O1 S1 #1 C7 #12 C12 32 18 37 37 0 13.999 -0.759 -0.173 -0.965 -0.610
O2 S1 #1 C1 #6 C2 32 18 37 37 0 13.995 -0.759 -0.173 -0.965 -0.610
O2 S1 #1 C1 #6 C6 32 18 37 37 0 -163.568 -0.187 -0.173 -0.965 -0.610
O2 S1 #1 C7 #12 C8 32 18 37 37 0 -32.769 -0.703 -0.173 -0.965 -0.610
O2 S1 #1 C7 #12 C12 32 18 37 37 0 144.799 -0.724 -0.173 -0.965 -0.610
N1 C4 #9 C3 #8 C2 40 37 37 37 0 174.213 0.071 0.000 7.000 0.000
N1 C4 #9 C3 #8 H2 40 37 37 5 0 -5.400 0.062 0.000 7.000 0.000
N1 C4 #9 C5 #10 C6 40 37 37 37 0 -174.211 0.071 0.000 7.000 0.000
N1 C4 #9 C5 #10 H3 40 37 37 5 0 5.371 0.061 0.000 7.000 0.000
N2 C10 #15 C9 #14 C8 40 37 37 37 0 -174.209 0.071 0.000 7.000 0.000
N2 C10 #15 C9 #14 H6 40 37 37 5 0 5.367 0.061 0.000 7.000 0.000
N2 C10 #15 C11 #16 C12 40 37 37 37 0 174.214 0.071 0.000 7.000 0.000
N2 C10 #15 C11 #16 H7 40 37 37 5 0 -5.407 0.062 0.000 7.000 0.000
C1 S1 #1 C7 #12 C8 37 18 37 37 0 82.061 -1.267 0.000 -1.200 -0.300
C1 S1 #1 C7 #12 C12 37 18 37 37 0 -100.371 -1.389 0.000 -1.200 -0.300
C1 C2 #7 C3 #8 C4 37 37 37 37 0 -1.592 0.005 0.000 7.000 0.000
C1 C2 #7 C3 #8 H2 37 37 37 5 0 178.025 0.008 0.000 7.000 0.000
C1 C6 #11 C5 #10 C4 37 37 37 37 0 1.591 0.005 0.000 7.000 0.000
C1 C6 #11 C5 #10 H3 37 37 37 5 0 -177.995 0.009 0.000 7.000 0.000
C2 C1 #6 S1 #1 C7 37 37 18 37 0 -100.375 -1.389 0.000 -1.200 -0.300
C2 C1 #6 C6 #11 C5 37 37 37 37 0 1.920 0.008 0.000 7.000 0.000
C2 C1 #6 C6 #11 H4 37 37 37 5 0 -176.763 0.022 0.000 7.000 0.000
C2 C3 #8 C4 #9 C5 37 37 37 37 0 5.001 0.053 0.000 7.000 0.000
C3 C2 #7 C1 #6 C6 37 37 37 37 0 -1.919 0.008 0.000 7.000 0.000
C3 C4 #9 N1 #4 H9 37 37 40 28 0 161.156 1.046 0.715 2.628 3.355
C3 C4 #9 N1 #4 H10 37 37 40 28 0 29.705 3.017 0.715 2.628 3.355
C3 C4 #9 C5 #10 C6 37 37 37 37 0 -4.999 0.053 0.000 7.000 0.000
C3 C4 #9 C5 #10 H3 37 37 37 5 0 174.582 0.062 0.000 7.000 0.000
C4 C3 #8 C2 #7 H1 37 37 37 5 0 179.574 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H4 37 37 37 5 0 -179.708 0.000 0.000 7.000 0.000
C5 C4 #9 N1 #4 H9 37 37 40 28 0 -29.780 3.013 0.715 2.628 3.355
C5 C4 #9 N1 #4 H10 37 37 40 28 0 -161.230 1.038 0.715 2.628 3.355
C5 C4 #9 C3 #8 H2 37 37 37 5 0 -174.612 0.062 0.000 7.000 0.000
C6 C1 #6 S1 #1 C7 37 37 18 37 0 82.062 -1.267 0.000 -1.200 -0.300
C6 C1 #6 C2 #7 H1 37 37 37 5 0 176.896 0.021 0.000 7.000 0.000
C7 C8 #13 C9 #14 C10 37 37 37 37 0 1.589 0.005 0.000 7.000 0.000
C7 C8 #13 C9 #14 H6 37 37 37 5 0 -177.992 0.009 0.000 7.000 0.000
C7 C12 #17 C11 #16 C10 37 37 37 37 0 -1.596 0.005 0.000 7.000 0.000
C7 C12 #17 C11 #16 H7 37 37 37 5 0 178.029 0.008 0.000 7.000 0.000
C8 C7 #12 C12 #17 C11 37 37 37 37 0 -1.914 0.008 0.000 7.000 0.000
C8 C7 #12 C12 #17 H8 37 37 37 5 0 176.896 0.021 0.000 7.000 0.000
C8 C9 #14 C10 #15 C11 37 37 37 37 0 -4.997 0.053 0.000 7.000 0.000
C9 C8 #13 C7 #12 C12 37 37 37 37 0 1.917 0.008 0.000 7.000 0.000
C9 C10 #15 N2 #5 H11 37 37 40 28 0 -161.224 1.039 0.715 2.628 3.355
C9 C10 #15 N2 #5 H12 37 37 40 28 0 -29.782 3.013 0.715 2.628 3.355
C9 C10 #15 C11 #16 C12 37 37 37 37 0 5.001 0.053 0.000 7.000 0.000
C9 C10 #15 C11 #16 H7 37 37 37 5 0 -174.620 0.062 0.000 7.000 0.000
C10 C9 #14 C8 #13 H5 37 37 37 5 0 -179.713 0.000 0.000 7.000 0.000
C10 C11 #16 C12 #17 H8 37 37 37 5 0 179.575 0.000 0.000 7.000 0.000
C11 C10 #15 N2 #5 H11 37 37 40 28 0 29.710 3.016 0.715 2.628 3.355
C11 C10 #15 N2 #5 H12 37 37 40 28 0 161.152 1.046 0.715 2.628 3.355
C11 C10 #15 C9 #14 H6 37 37 37 5 0 174.580 0.062 0.000 7.000 0.000
C12 C7 #12 C8 #13 H5 37 37 37 5 0 -176.762 0.022 0.000 7.000 0.000
H1 C2 #7 C3 #8 H2 5 37 37 5 0 -0.809 0.001 0.000 7.000 0.000
H3 C5 #10 C6 #11 H4 5 37 37 5 0 0.706 0.001 0.000 7.000 0.000
H5 C8 #13 C9 #14 H6 5 37 37 5 0 0.706 0.001 0.000 7.000 0.000
H7 C11 #16 C12 #17 H8 5 37 37 5 0 -0.800 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.3513
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
54.915 31.264 62.790 -31.526 17.478 6.174
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #6 N1 #4 4.193 -0.065 0.044 -0.109 0.634 4.055 0.068
C2 #7 O1 #2 3.815 -0.061 0.102 -0.163 6.283 3.955 0.064
C2 #7 O2 #3 2.941 1.120 1.995 -0.875 8.118 3.955 0.064
C2 #7 N1 #4 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068
C3 #8 S1 #1 4.053 -0.133 0.155 -0.288 -12.001 4.100 0.133
C3 #8 O2 #3 4.331 -0.051 0.020 -0.071 7.390 3.955 0.064
C4 #9 S1 #1 4.577 -0.098 0.032 -0.129 9.458 4.100 0.133
C4 #9 C1 #6 2.799 3.897 5.729 -1.833 -0.079 4.193 0.068
C5 #10 S1 #1 4.048 -0.133 0.157 -0.290 -12.016 4.100 0.133
C5 #10 O1 #2 4.352 -0.050 0.019 -0.069 7.355 3.955 0.064
C5 #10 C2 #7 2.791 4.006 5.872 -1.866 1.972 4.193 0.068
C6 #11 O1 #2 2.987 0.912 1.704 -0.792 7.994 3.955 0.064
C6 #11 O2 #3 3.882 -0.064 0.082 -0.145 6.176 3.955 0.064
C6 #11 N1 #4 3.705 -0.034 0.210 -0.245 8.955 4.055 0.068
C6 #11 C3 #8 2.791 4.015 5.884 -1.869 1.973 4.193 0.068
C7 #12 N2 #5 4.193 -0.065 0.044 -0.109 0.634 4.055 0.068
C7 #12 C2 #7 3.729 0.000 0.291 -0.291 0.089 4.193 0.068
C7 #12 C5 #10 4.772 -0.045 0.013 -0.058 0.093 4.193 0.068
C7 #12 C6 #11 3.541 0.128 0.536 -0.407 0.094 4.193 0.068
C8 #13 O1 #2 3.882 -0.064 0.082 -0.145 6.176 3.955 0.064
C8 #13 O2 #3 2.987 0.913 1.705 -0.792 7.995 3.955 0.064
C8 #13 N2 #5 3.705 -0.034 0.210 -0.245 8.955 4.055 0.068
C8 #13 C1 #6 3.540 0.128 0.536 -0.408 0.094 4.193 0.068
C8 #13 C2 #7 3.983 -0.060 0.130 -0.190 1.853 4.193 0.068
C8 #13 C6 #11 4.440 -0.061 0.032 -0.093 1.664 4.193 0.068
C9 #14 S1 #1 4.048 -0.133 0.157 -0.290 -12.016 4.100 0.133
C9 #14 O2 #3 4.352 -0.050 0.019 -0.069 7.355 3.955 0.064
C9 #14 C1 #6 4.772 -0.045 0.013 -0.058 0.093 4.193 0.068
C10 #15 S1 #1 4.577 -0.098 0.032 -0.129 9.458 4.100 0.133
C10 #15 C7 #12 2.799 3.897 5.730 -1.833 -0.079 4.193 0.068
C11 #16 S1 #1 4.053 -0.133 0.155 -0.288 -12.001 4.100 0.133
C11 #16 O1 #2 4.331 -0.051 0.020 -0.071 7.390 3.955 0.064
C11 #16 C8 #13 2.791 4.016 5.884 -1.869 1.973 4.193 0.068
C12 #17 O1 #2 2.941 1.120 1.995 -0.875 8.118 3.955 0.064
C12 #17 O2 #3 3.815 -0.061 0.102 -0.163 6.283 3.955 0.064
C12 #17 N2 #5 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068
C12 #17 C1 #6 3.729 0.000 0.291 -0.291 0.089 4.193 0.068
C12 #17 C2 #7 4.838 -0.043 0.010 -0.053 1.528 4.193 0.068
C12 #17 C6 #11 3.983 -0.060 0.130 -0.190 1.852 4.193 0.068
C12 #17 C9 #14 2.791 4.006 5.872 -1.866 1.972 4.193 0.068
H1 #18 S1 #1 2.910 0.330 0.796 -0.466 16.633 3.643 0.054
H1 #18 O2 #3 2.550 0.472 0.890 -0.418 -12.452 3.368 0.034
H1 #18 C4 #9 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H1 #18 C5 #10 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H1 #18 C6 #11 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H1 #18 C7 #12 3.859 -0.024 0.020 -0.044 -0.115 3.793 0.025
H1 #18 C8 #13 3.851 -0.024 0.020 -0.044 -1.915 3.793 0.025
H2 #19 N1 #4 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030
H2 #19 C1 #6 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H2 #19 C5 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H2 #19 C6 #11 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H2 #19 H1 #18 2.461 0.065 0.211 -0.146 2.231 2.970 0.022
H3 #20 N1 #4 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030
H3 #20 C1 #6 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H3 #20 C2 #7 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H3 #20 C3 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H4 #21 S1 #1 2.896 0.360 0.841 -0.481 16.716 3.643 0.054
H4 #21 O1 #2 2.660 0.254 0.572 -0.319 -11.947 3.368 0.034
H4 #21 C2 #7 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H4 #21 C3 #8 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H4 #21 C4 #9 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H4 #21 C7 #12 3.528 -0.018 0.061 -0.079 -0.125 3.793 0.025
H4 #21 C12 #17 3.602 -0.022 0.047 -0.069 -2.046 3.793 0.025
H4 #21 H3 #20 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H5 #22 S1 #1 2.896 0.360 0.841 -0.481 16.716 3.643 0.054
H5 #22 O2 #3 2.660 0.254 0.572 -0.319 -11.948 3.368 0.034
H5 #22 C1 #6 3.528 -0.018 0.061 -0.079 -0.125 3.793 0.025
H5 #22 C2 #7 3.601 -0.022 0.047 -0.069 -2.046 3.793 0.025
H5 #22 C10 #15 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #22 C11 #16 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H5 #22 C12 #17 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H6 #23 N2 #5 2.662 0.486 0.879 -0.392 -12.397 3.563 0.030
H6 #23 C7 #12 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H6 #23 C11 #16 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #23 C12 #17 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H6 #23 H5 #22 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H7 #24 N2 #5 2.662 0.486 0.878 -0.392 -12.395 3.563 0.030
H7 #24 C7 #12 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H7 #24 C8 #13 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H7 #24 C9 #14 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #25 S1 #1 2.910 0.330 0.796 -0.466 16.632 3.643 0.054
H8 #25 O1 #2 2.550 0.472 0.890 -0.418 -12.452 3.368 0.034
H8 #25 C1 #6 3.860 -0.024 0.020 -0.044 -0.115 3.793 0.025
H8 #25 C6 #11 3.852 -0.024 0.020 -0.044 -1.915 3.793 0.025
H8 #25 C8 #13 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H8 #25 C9 #14 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H8 #25 C10 #15 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H8 #25 H7 #24 2.461 0.065 0.211 -0.146 2.232 2.970 0.022
H9 #26 C3 #8 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H9 #26 C5 #10 2.592 0.397 0.762 -0.365 -5.656 3.403 0.031
H9 #26 H3 #20 2.426 0.014 0.119 -0.105 8.046 2.792 0.021
H10 #27 C3 #8 2.591 0.397 0.763 -0.366 -5.657 3.403 0.031
H10 #27 C5 #10 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H10 #27 H2 #19 2.426 0.014 0.120 -0.106 8.048 2.792 0.021
H11 #28 C9 #14 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H11 #28 C11 #16 2.591 0.398 0.763 -0.366 -5.657 3.403 0.031
H11 #28 H7 #24 2.426 0.014 0.120 -0.106 8.048 2.792 0.021
H12 #29 C9 #14 2.592 0.397 0.762 -0.366 -5.656 3.403 0.031
H12 #29 C11 #16 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H12 #29 H6 #23 2.426 0.014 0.119 -0.105 8.046 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
CIS-DIHYDRO-3-(5-METHYLIMIDAZOL-4-YL)-5-METHYLIMINO-1H,3H,5 981051409
New Structure Name/Conformational Index: DARDEF
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 4
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 4
PI PAIR ON O OR S 6
SUBRING 2 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 13
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR S2 #2 S C3 #3 C=N N4 #4 NC=N
C5 #5 CR S6 #6 S C7 #7 CR C8 #8 CR
N9 #9 N=C C10 #10 CR C11 #11 C5B C12 #12 C5A
N13 #13 NPYL C14 #14 C5A N15 #15 N5B C16 #16 CR
H11 #17 HC H12 #18 HC H5 #19 HC H71 #20 HC
H72 #21 HC H8 #22 HC H101 #23 HC H102 #24 HC
H103 #25 HC H13 #26 HPYL H14 #27 HC H161 #28 HC
H162 #29 HC H163 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 S2 #2 15 C3 #3 3 N4 #4 40
C5 #5 1 S6 #6 15 C7 #7 1 C8 #8 1
N9 #9 9 C10 #10 1 C11 #11 64 C12 #12 63
N13 #13 39 C14 #14 63 N15 #15 66 C16 #16 1
H11 #17 5 H12 #18 5 H5 #19 5 H71 #20 5
H72 #21 5 H8 #22 5 H101 #23 5 H102 #24 5
H103 #25 5 H13 #26 23 H14 #27 5 H161 #28 5
H162 #29 5 H163 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 S6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000
H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000
H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H13 #26 0.000 H14 #27 0.000 H161 #28 0.000
H162 #29 0.000 H163 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.230 S2 #2 -0.371 C3 #3 0.641 N4 #4 -0.788
C5 #5 0.780 S6 #6 -0.460 C7 #7 0.230 C8 #8 0.369
N9 #9 -0.696 C10 #10 0.246 C11 #11 0.046 C12 #12 -0.332
N13 #13 0.033 C14 #14 0.037 N15 #15 -0.565 C16 #16 0.180
H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000
H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H13 #26 0.270 H14 #27 0.150 H161 #28 0.000
H162 #29 0.000 H163 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -16.98387
Bond Stretching 1.80381
Angle Bending 9.80810
Out-of-Plane Bending -0.35021
Stretch-Bend -1.17716
Bond Torsion
Rotatable Bonds -0.21988
Ring Bonds 8.73165
Total Torsion 8.51177
Nonbonded
vdW Repulsion 36.96603
vdW Attraction -26.33236
Net vdW 10.63366
Electrostatic -46.21385
RMS gradient = 3.16E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 S2 #2 1 15 0 1.818 1.805 0.013 0.033 2.893
C1 #1 C8 #8 1 1 0 1.524 1.508 0.016 0.075 4.258
C1 #1 H11 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #1 H12 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
S2 #2 C3 #3 15 3 0 1.767 1.748 0.019 0.084 3.536
C3 #3 N4 #4 3 40 0 1.369 1.370 -0.001 0.000 6.110
C3 #3 N9 #9 3 9 0 1.284 1.290 -0.006 0.025 10.077
N4 #4 C5 #5 40 1 0 1.460 1.446 0.014 0.065 4.922
N4 #4 C8 #8 40 1 0 1.460 1.446 0.014 0.068 4.922
C5 #5 S6 #6 1 15 0 1.854 1.805 0.049 0.448 2.893
C5 #5 C11 #11 1 64 0 1.514 1.469 0.045 0.608 4.518
C5 #5 H5 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
S6 #6 C7 #7 15 1 0 1.814 1.805 0.009 0.018 2.893
C7 #7 C8 #8 1 1 0 1.528 1.508 0.020 0.115 4.258
C7 #7 H71 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #7 H72 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #8 H8 #22 1 5 0 1.098 1.093 0.005 0.007 4.766
N9 #9 C10 #10 9 1 0 1.454 1.458 -0.004 0.006 4.763
C10 #10 H101 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #10 H102 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #10 H103 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #11 C12 #12 64 63 0 1.387 1.377 0.010 0.050 7.118
C11 #11 N15 #15 64 66 0 1.390 1.369 0.021 0.131 4.456
C12 #12 N13 #13 63 39 0 1.372 1.364 0.008 0.028 6.301
C12 #12 C16 #16 63 1 0 1.480 1.471 0.009 0.026 4.481
N13 #13 C14 #14 39 63 0 1.364 1.364 0.000 0.000 6.301
N13 #13 H13 #26 39 23 0 1.011 1.012 -0.001 0.001 7.112
C14 #14 N15 #15 63 66 0 1.311 1.313 -0.002 0.002 8.326
C14 #14 H14 #27 63 5 0 1.082 1.080 0.002 0.001 5.531
C16 #16 H161 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H162 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H163 #30 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.8038
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 C1 #1 C8 15 1 1 0 105.670 107.397 -1.727 0.049 0.743
S2 C1 #1 H11 15 1 5 0 107.461 109.609 -2.148 0.059 0.576
S2 C1 #1 H12 15 1 5 0 111.633 109.609 2.024 0.051 0.576
C8 C1 #1 H11 1 1 5 0 110.246 110.549 -0.303 0.001 0.636
C8 C1 #1 H12 1 1 5 0 113.079 110.549 2.530 0.088 0.636
H11 C1 #1 H12 5 1 5 0 108.599 108.836 -0.237 0.001 0.516
C1 S2 #2 C3 1 15 3 0 93.061 97.326 -4.265 0.544 1.325
S2 C3 #3 N4 15 3 40 0 110.316 117.388 -7.072 1.226 1.066
S2 C3 #3 N9 15 3 9 0 125.069 119.679 5.390 0.635 1.036
N4 C3 #3 N9 40 3 9 0 124.604 128.078 -3.474 0.229 0.844
C3 N4 #4 C5 3 40 1 0 120.752 118.319 2.433 0.128 1.007
C3 N4 #4 C8 3 40 1 0 116.383 118.319 -1.936 0.084 1.007
C5 N4 #4 C8 1 40 1 0 111.560 113.703 -2.143 0.109 1.064
N4 C5 #5 S6 40 1 15 0 104.893 111.005 -6.112 0.981 1.149
N4 C5 #5 C11 40 1 64 0 115.583 116.376 -0.793 0.014 1.000
N4 C5 #5 H5 40 1 5 0 111.719 109.870 1.849 0.053 0.719
S6 C5 #5 C11 15 1 64 0 109.317 110.703 -1.386 0.045 1.059
S6 C5 #5 H5 15 1 5 0 106.048 109.609 -3.561 0.164 0.576
C11 C5 #5 H5 64 1 5 0 108.785 110.457 -1.672 0.039 0.622
C5 S6 #6 C7 1 15 1 0 94.025 97.335 -3.310 0.406 1.654
S6 C7 #7 C8 15 1 1 0 104.485 107.397 -2.912 0.141 0.743
S6 C7 #7 H71 15 1 5 0 108.267 109.609 -1.342 0.023 0.576
S6 C7 #7 H72 15 1 5 0 111.196 109.609 1.587 0.031 0.576
C8 C7 #7 H71 1 1 5 0 112.384 110.549 1.835 0.046 0.636
C8 C7 #7 H72 1 1 5 0 111.908 110.549 1.359 0.026 0.636
H71 C7 #7 H72 5 1 5 0 108.527 108.836 -0.309 0.001 0.516
C1 C8 #8 N4 1 1 40 0 107.311 108.678 -1.367 0.047 1.130
C1 C8 #8 C7 1 1 1 0 114.193 109.608 4.585 0.380 0.851
C1 C8 #8 H8 1 1 5 0 108.794 110.549 -1.755 0.043 0.636
N4 C8 #8 C7 40 1 1 0 106.589 108.678 -2.089 0.110 1.130
N4 C8 #8 H8 40 1 5 0 110.668 109.870 0.798 0.010 0.719
C7 C8 #8 H8 1 1 5 0 109.255 110.549 -1.294 0.024 0.636
C3 N9 #9 C10 3 9 1 0 119.991 106.409 13.582 3.214 0.878
N9 C10 #10 H101 9 1 5 0 108.734 109.894 -1.160 0.022 0.733
N9 C10 #10 H102 9 1 5 0 111.784 109.894 1.890 0.057 0.733
N9 C10 #10 H103 9 1 5 0 111.862 109.894 1.968 0.061 0.733
H101 C10 #10 H102 5 1 5 0 107.004 108.836 -1.832 0.038 0.516
H101 C10 #10 H103 5 1 5 0 106.977 108.836 -1.859 0.040 0.516
H102 C10 #10 H103 5 1 5 0 110.231 108.836 1.395 0.022 0.516
C5 C11 #11 C12 1 64 63 0 128.705 128.041 0.664 0.007 0.776
C5 C11 #11 N15 1 64 66 0 121.642 120.685 0.957 0.019 0.952
C12 C11 #11 N15 63 64 66 0 109.644 111.621 -1.977 0.090 1.038
C11 C12 #12 N13 64 63 39 0 105.141 107.255 -2.114 0.081 0.813
C11 C12 #12 C16 64 63 1 0 131.727 131.378 0.349 0.002 0.737
N13 C12 #12 C16 39 63 1 0 123.132 121.832 1.300 0.034 0.935
C12 N13 #13 C14 63 39 63 0 107.905 109.599 -1.694 0.073 1.152
C12 N13 #13 H13 63 39 23 0 126.441 127.770 -1.329 0.022 0.551
C14 N13 #13 H13 63 39 23 0 125.652 127.770 -2.118 0.055 0.551
N13 C14 #14 N15 39 63 66 0 111.562 110.865 0.697 0.011 1.012
N13 C14 #14 H14 39 63 5 0 122.504 121.127 1.377 0.025 0.617
N15 C14 #14 H14 66 63 5 0 125.934 125.134 0.800 0.009 0.643
C11 N15 #15 C14 64 66 63 0 105.746 103.779 1.967 0.101 1.206
C12 C16 #16 H161 63 1 5 0 110.367 110.467 -0.100 0.000 0.621
C12 C16 #16 H162 63 1 5 0 111.638 110.467 1.171 0.019 0.621
C12 C16 #16 H163 63 1 5 0 110.368 110.467 -0.099 0.000 0.621
H161 C16 #16 H162 5 1 5 0 108.010 108.836 -0.826 0.008 0.516
H161 C16 #16 H163 5 1 5 0 108.334 108.836 -0.502 0.003 0.516
H162 C16 #16 H163 5 1 5 0 108.014 108.836 -0.822 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 9.8081
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 C1 #1 C8 15 1 1 0 105.670 -1.727 0.013 -0.012 0.217
C8 C1 #1 S2 1 1 15 0 105.670 -1.727 0.016 -0.010 0.139
S2 C1 #1 H11 15 1 5 0 107.461 -2.148 0.013 -0.018 0.255
H11 C1 #1 S2 5 1 15 0 107.461 -2.148 0.002 0.000 0.018
S2 C1 #1 H12 15 1 5 0 111.633 2.024 0.013 0.017 0.255
H12 C1 #1 S2 5 1 15 0 111.633 2.024 0.001 0.000 0.018
C8 C1 #1 H11 1 1 5 0 110.246 -0.303 0.016 -0.003 0.227
H11 C1 #1 C8 5 1 1 0 110.246 -0.303 0.002 0.000 0.070
C8 C1 #1 H12 1 1 5 0 113.079 2.530 0.016 0.023 0.227
H12 C1 #1 C8 5 1 1 0 113.079 2.530 0.001 0.000 0.070
H11 C1 #1 H12 5 1 5 0 108.599 -0.237 0.002 0.000 0.115
H12 C1 #1 H11 5 1 5 0 108.599 -0.237 0.001 0.000 0.115
C1 S2 #2 C3 1 15 3 0 93.061 -4.265 0.013 -0.041 0.300
C3 S2 #2 C1 3 15 1 0 93.061 -4.265 0.019 -0.060 0.300
S2 C3 #3 N4 15 3 40 0 110.316 -7.072 0.019 -0.165 0.500
N4 C3 #3 S2 40 3 15 0 110.316 -7.072 -0.001 0.005 0.300
S2 C3 #3 N9 15 3 9 0 125.069 5.390 0.019 0.126 0.500
N9 C3 #3 S2 9 3 15 0 125.069 5.390 -0.006 -0.024 0.300
N4 C3 #3 N9 40 3 9 0 124.604 -3.474 -0.001 0.002 0.260
N9 C3 #3 N4 9 3 40 0 124.604 -3.474 -0.006 0.035 0.680
C3 N4 #4 C5 3 40 1 0 120.752 2.433 -0.001 -0.002 0.300
C5 N4 #4 C3 1 40 3 0 120.752 2.433 0.014 0.025 0.300
C3 N4 #4 C8 3 40 1 0 116.383 -1.936 -0.001 0.001 0.300
C8 N4 #4 C3 1 40 3 0 116.383 -1.936 0.014 -0.021 0.300
C5 N4 #4 C8 1 40 1 0 111.560 -2.143 0.014 -0.022 0.300
C8 N4 #4 C5 1 40 1 0 111.560 -2.143 0.014 -0.023 0.300
N4 C5 #5 S6 40 1 15 0 104.893 -6.112 0.014 -0.063 0.300
S6 C5 #5 N4 15 1 40 0 104.893 -6.112 0.049 -0.374 0.500
N4 C5 #5 C11 40 1 64 0 115.583 -0.793 0.014 -0.008 0.300
C11 C5 #5 N4 64 1 40 0 115.583 -0.793 0.045 -0.027 0.300
N4 C5 #5 H5 40 1 5 0 111.719 1.849 0.014 0.021 0.335
H5 C5 #5 N4 5 1 40 0 111.719 1.849 0.002 0.000 0.023
S6 C5 #5 C11 15 1 64 0 109.317 -1.386 0.049 -0.085 0.500
C11 C5 #5 S6 64 1 15 0 109.317 -1.386 0.045 -0.047 0.300
S6 C5 #5 H5 15 1 5 0 106.048 -3.561 0.049 -0.111 0.255
H5 C5 #5 S6 5 1 15 0 106.048 -3.561 0.002 0.000 0.018
C11 C5 #5 H5 64 1 5 0 108.785 -1.672 0.045 -0.057 0.300
H5 C5 #5 C11 5 1 64 0 108.785 -1.672 0.002 -0.001 0.100
C5 S6 #6 C7 1 15 1 0 94.025 -3.310 0.049 -0.051 0.125
C7 S6 #6 C5 1 15 1 0 94.025 -3.310 0.009 -0.010 0.125
S6 C7 #7 C8 15 1 1 0 104.485 -2.912 0.009 -0.015 0.217
C8 C7 #7 S6 1 1 15 0 104.485 -2.912 0.020 -0.020 0.139
S6 C7 #7 H71 15 1 5 0 108.267 -1.342 0.009 -0.008 0.255
H71 C7 #7 S6 5 1 15 0 108.267 -1.342 0.002 0.000 0.018
S6 C7 #7 H72 15 1 5 0 111.196 1.587 0.009 0.009 0.255
H72 C7 #7 S6 5 1 15 0 111.196 1.587 0.001 0.000 0.018
C8 C7 #7 H71 1 1 5 0 112.384 1.835 0.020 0.021 0.227
H71 C7 #7 C8 5 1 1 0 112.384 1.835 0.002 0.001 0.070
C8 C7 #7 H72 1 1 5 0 111.908 1.359 0.020 0.015 0.227
H72 C7 #7 C8 5 1 1 0 111.908 1.359 0.001 0.000 0.070
H71 C7 #7 H72 5 1 5 0 108.527 -0.309 0.002 0.000 0.115
H72 C7 #7 H71 5 1 5 0 108.527 -0.309 0.001 0.000 0.115
C1 C8 #8 N4 1 1 40 0 107.311 -1.367 0.016 -0.016 0.300
N4 C8 #8 C1 40 1 1 0 107.311 -1.367 0.014 -0.015 0.300
C1 C8 #8 C7 1 1 1 0 114.193 4.585 0.016 0.038 0.206
C7 C8 #8 C1 1 1 1 0 114.193 4.585 0.020 0.047 0.206
C1 C8 #8 H8 1 1 5 0 108.794 -1.755 0.016 -0.016 0.227
H8 C8 #8 C1 5 1 1 0 108.794 -1.755 0.005 -0.001 0.070
N4 C8 #8 C7 40 1 1 0 106.589 -2.089 0.014 -0.022 0.300
C7 C8 #8 N4 1 1 40 0 106.589 -2.089 0.020 -0.031 0.300
N4 C8 #8 H8 40 1 5 0 110.668 0.798 0.014 0.009 0.335
H8 C8 #8 N4 5 1 40 0 110.668 0.798 0.005 0.000 0.023
C7 C8 #8 H8 1 1 5 0 109.255 -1.294 0.020 -0.015 0.227
H8 C8 #8 C7 5 1 1 0 109.255 -1.294 0.005 -0.001 0.070
C3 N9 #9 C10 3 9 1 0 119.991 13.582 -0.006 -0.116 0.580
C10 N9 #9 C3 1 9 3 0 119.991 13.582 -0.004 -0.045 0.326
N9 C10 #10 H101 9 1 5 0 108.734 -1.160 -0.004 0.005 0.418
H101 C10 #10 N9 5 1 9 0 108.734 -1.160 0.002 0.000 0.040
N9 C10 #10 H102 9 1 5 0 111.784 1.890 -0.004 -0.008 0.418
H102 C10 #10 N9 5 1 9 0 111.784 1.890 0.002 0.000 0.040
N9 C10 #10 H103 9 1 5 0 111.862 1.968 -0.004 -0.008 0.418
H103 C10 #10 N9 5 1 9 0 111.862 1.968 0.002 0.000 0.040
H101 C10 #10 H102 5 1 5 0 107.004 -1.832 0.002 -0.001 0.115
H102 C10 #10 H101 5 1 5 0 107.004 -1.832 0.002 -0.001 0.115
H101 C10 #10 H103 5 1 5 0 106.977 -1.859 0.002 -0.001 0.115
H103 C10 #10 H101 5 1 5 0 106.977 -1.859 0.002 -0.001 0.115
H102 C10 #10 H103 5 1 5 0 110.231 1.395 0.002 0.001 0.115
H103 C10 #10 H102 5 1 5 0 110.231 1.395 0.002 0.001 0.115
C5 C11 #11 C12 1 64 63 0 128.705 0.664 0.045 0.023 0.300
C12 C11 #11 C5 63 64 1 0 128.705 0.664 0.010 0.005 0.300
C5 C11 #11 N15 1 64 66 0 121.642 0.957 0.045 0.033 0.300
N15 C11 #11 C5 66 64 1 0 121.642 0.957 0.021 0.015 0.300
C12 C11 #11 N15 63 64 66 0 109.644 -1.977 0.010 -0.008 0.171
N15 C11 #11 C12 66 64 63 0 109.644 -1.977 0.021 -0.008 0.078
C11 C12 #12 N13 64 63 39 0 105.141 -2.114 0.010 -0.022 0.409
N13 C12 #12 C11 39 63 64 0 105.141 -2.114 0.008 -0.018 0.422
C11 C12 #12 C16 64 63 1 0 131.727 0.349 0.010 0.003 0.300
C16 C12 #12 C11 1 63 64 0 131.727 0.349 0.009 0.002 0.300
N13 C12 #12 C16 39 63 1 0 123.132 1.300 0.008 0.008 0.300
C16 C12 #12 N13 1 63 39 0 123.132 1.300 0.009 0.009 0.300
C12 N13 #13 C14 63 39 63 0 107.905 -1.694 0.008 -0.016 0.469
C14 N13 #13 C12 63 39 63 0 107.905 -1.694 0.000 0.000 0.469
C12 N13 #13 H13 63 39 23 0 126.441 -1.329 0.008 -0.011 0.422
H13 N13 #13 C12 23 39 63 0 126.441 -1.329 -0.001 -0.001 -0.131
C14 N13 #13 H13 63 39 23 0 125.652 -2.118 0.000 0.000 0.422
H13 N13 #13 C14 23 39 63 0 125.652 -2.118 -0.001 -0.001 -0.131
N13 C14 #14 N15 39 63 66 0 111.562 0.697 0.000 0.000 0.436
N15 C14 #14 N13 66 63 39 0 111.562 0.697 -0.002 -0.002 0.525
N13 C14 #14 H14 39 63 5 0 122.504 1.377 0.000 0.000 0.654
H14 C14 #14 N13 5 63 39 0 122.504 1.377 0.002 0.000 0.009
N15 C14 #14 H14 66 63 5 0 125.934 0.800 -0.002 -0.002 0.464
H14 C14 #14 N15 5 63 66 0 125.934 0.800 0.002 0.000 0.110
C11 N15 #15 C14 64 66 63 0 105.746 1.967 0.021 -0.018 -0.173
C14 N15 #15 C11 63 66 64 0 105.746 1.967 -0.002 -0.002 0.213
C12 C16 #16 H161 63 1 5 0 110.367 -0.100 0.009 -0.001 0.300
H161 C16 #16 C12 5 1 63 0 110.367 -0.100 0.002 0.000 0.100
C12 C16 #16 H162 63 1 5 0 111.638 1.171 0.009 0.008 0.300
H162 C16 #16 C12 5 1 63 0 111.638 1.171 0.002 0.000 0.100
C12 C16 #16 H163 63 1 5 0 110.368 -0.099 0.009 -0.001 0.300
H163 C16 #16 C12 5 1 63 0 110.368 -0.099 0.002 0.000 0.100
H161 C16 #16 H162 5 1 5 0 108.010 -0.826 0.002 0.000 0.115
H162 C16 #16 H161 5 1 5 0 108.010 -0.826 0.002 0.000 0.115
H161 C16 #16 H163 5 1 5 0 108.334 -0.502 0.002 0.000 0.115
H163 C16 #16 H161 5 1 5 0 108.334 -0.502 0.002 0.000 0.115
H162 C16 #16 H163 5 1 5 0 108.014 -0.822 0.002 0.000 0.115
H163 C16 #16 H162 5 1 5 0 108.014 -0.822 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.1772
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 C3 N4 N9 #9 15 3 40 9 0.940 0.003 0.130
S2 C3 N9 N4 #4 15 3 9 40 -1.077 0.003 0.130
N4 C3 N9 S2 #2 40 3 9 15 1.071 0.003 0.130
C3 N4 C5 C8 #8 3 40 1 1 -34.676 -0.132 -0.005
C3 N4 C8 C5 #5 3 40 1 1 33.078 -0.120 -0.005
C5 N4 C8 C3 #3 1 40 1 3 -31.717 -0.110 -0.005
C5 C11 C12 N15 #15 1 64 63 66 1.052 0.001 0.040
C5 C11 N15 C12 #12 1 64 66 63 -0.964 0.001 0.040
C12 C11 N15 C5 #5 63 64 66 1 0.872 0.001 0.040
C11 C12 N13 C16 #16 64 63 39 1 -0.271 0.000 0.050
C11 C12 C16 N13 #13 64 63 1 39 0.350 0.000 0.050
N13 C12 C16 C11 #11 39 63 1 64 -0.312 0.000 0.050
C12 N13 C14 H13 #26 63 39 63 23 -0.327 0.000 -0.014
C12 N13 H13 C14 #14 63 39 23 63 0.387 0.000 -0.014
C14 N13 H13 C12 #12 63 39 23 63 -0.383 0.000 -0.014
N13 C14 N15 H14 #27 39 63 66 5 -0.086 0.000 0.068
N13 C14 H14 N15 #15 39 63 5 66 0.095 0.000 0.068
N15 C14 H14 N13 #13 66 63 5 39 -0.099 0.000 0.068
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3502
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 S2 #2 C3 #3 N4 1 15 3 40 5 -5.973 0.015 0.000 1.423 0.000
C1 S2 #2 C3 #3 N9 1 15 3 9 0 175.176 0.010 0.000 1.423 0.000
C1 C8 #8 N4 #4 C3 1 1 40 3 5 25.795 0.181 0.000 0.000 0.297
C1 C8 #8 N4 #4 C5 1 1 40 1 0 169.862 0.017 0.000 0.000 0.250
C1 C8 #8 C7 #7 S6 1 1 1 15 0 -156.971 0.078 -0.714 0.698 0.000
C1 C8 #8 C7 #7 H71 1 1 1 5 0 -39.809 0.374 0.639 -0.630 0.264
C1 C8 #8 C7 #7 H72 1 1 1 5 0 82.605 -0.177 0.639 -0.630 0.264
S2 C1 #1 C8 #8 N4 15 1 1 40 5 -27.430 0.870 0.200 -0.800 1.500
S2 C1 #1 C8 #8 C7 15 1 1 1 0 90.465 0.344 -0.714 0.698 0.000
S2 C1 #1 C8 #8 H8 15 1 1 5 0 -147.205 0.112 1.142 -0.644 0.367
S2 C3 #3 N4 #4 C5 15 3 40 1 0 -151.439 0.891 0.000 3.900 0.000
S2 C3 #3 N4 #4 C8 15 3 40 1 5 -10.865 0.128 0.000 3.600 0.000
S2 C3 #3 N9 #9 C10 15 3 9 1 0 -1.128 0.006 0.000 16.000 0.000
C3 S2 #2 C1 #1 C8 3 15 1 1 5 19.449 0.256 0.000 0.000 0.336
C3 S2 #2 C1 #1 H11 3 15 1 5 0 -98.261 0.284 0.000 0.000 0.400
C3 S2 #2 C1 #1 H12 3 15 1 5 0 142.764 0.274 0.000 0.000 0.400
C3 N4 #4 C5 #5 S6 3 40 1 15 0 110.930 0.236 0.000 0.000 0.250
C3 N4 #4 C5 #5 C11 3 40 1 64 0 -128.618 0.237 0.000 0.000 0.250
C3 N4 #4 C5 #5 H5 3 40 1 5 0 -3.517 0.248 0.000 0.000 0.250
C3 N4 #4 C8 #8 C7 3 40 1 1 0 -96.939 0.169 0.000 0.000 0.250
C3 N4 #4 C8 #8 H8 3 40 1 5 0 144.366 0.161 0.000 0.000 0.250
C3 N9 #9 C10 #10 H101 3 9 1 5 0 -179.134 0.000 0.204 -0.335 -0.352
C3 N9 #9 C10 #10 H102 3 9 1 5 0 62.956 -0.119 0.204 -0.335 -0.352
C3 N9 #9 C10 #10 H103 3 9 1 5 0 -61.210 -0.107 0.204 -0.335 -0.352
N4 C3 #3 N9 #9 C10 40 3 9 1 0 -179.819 0.000 -0.758 18.216 -0.188
N4 C5 #5 S6 #6 C7 40 1 15 1 5 6.083 0.328 0.000 0.000 0.336
N4 C5 #5 C11 #11 C12 40 1 64 63 0 126.524 0.000 0.000 0.000 0.000
N4 C5 #5 C11 #11 N15 40 1 64 66 0 -52.241 0.000 0.000 0.000 0.000
N4 C8 #8 C1 #1 H11 40 1 1 5 0 88.394 0.137 0.000 0.000 0.300
N4 C8 #8 C1 #1 H12 40 1 1 5 0 -149.824 0.151 0.000 0.000 0.300
N4 C8 #8 C7 #7 S6 40 1 1 15 5 -38.664 0.287 0.200 -0.800 1.500
N4 C8 #8 C7 #7 H71 40 1 1 5 0 78.499 0.065 0.000 0.000 0.300
N4 C8 #8 C7 #7 H72 40 1 1 5 0 -159.088 0.081 0.000 0.000 0.300
C5 N4 #4 C3 #3 N9 1 40 3 9 0 27.418 0.827 0.000 3.900 0.000
C5 N4 #4 C8 #8 C7 1 40 1 1 5 47.128 0.032 0.000 0.000 0.297
C5 N4 #4 C8 #8 H8 1 40 1 5 0 -71.567 0.022 0.000 0.000 0.250
C5 S6 #6 C7 #7 C8 1 15 1 1 5 18.387 0.264 0.000 0.000 0.336
C5 S6 #6 C7 #7 H71 1 15 1 5 0 -101.578 0.586 1.143 -0.231 0.447
C5 S6 #6 C7 #7 H72 1 15 1 5 0 139.285 0.382 1.143 -0.231 0.447
C5 C11 #11 C12 #12 N13 1 64 63 39 0 -179.361 0.001 0.000 7.000 0.000
C5 C11 #11 C12 #12 C16 1 64 63 1 0 0.276 0.000 0.000 7.000 0.000
C5 C11 #11 N15 #15 C14 1 64 66 63 0 179.434 0.001 0.000 7.000 0.000
S6 C5 #5 N4 #4 C8 15 1 40 1 5 -31.355 0.138 0.000 0.000 0.297
S6 C5 #5 C11 #11 C12 15 1 64 63 0 -115.457 0.000 0.000 0.000 0.000
S6 C5 #5 C11 #11 N15 15 1 64 66 0 65.778 0.000 0.000 0.000 0.000
S6 C7 #7 C8 #8 H8 15 1 1 5 0 80.952 0.133 1.142 -0.644 0.367
C7 S6 #6 C5 #5 C11 1 15 1 64 0 -118.438 0.399 0.000 0.000 0.400
C7 S6 #6 C5 #5 H5 1 15 1 5 0 124.439 0.532 1.143 -0.231 0.447
C7 C8 #8 C1 #1 H11 1 1 1 5 0 -153.710 0.016 0.639 -0.630 0.264
C7 C8 #8 C1 #1 H12 1 1 1 5 0 -31.928 0.533 0.639 -0.630 0.264
C8 N4 #4 C3 #3 N9 1 40 3 9 0 167.992 0.169 0.000 3.900 0.000
C8 N4 #4 C5 #5 C11 1 40 1 64 0 89.097 0.119 0.000 0.000 0.250
C8 N4 #4 C5 #5 H5 1 40 1 5 0 -145.802 0.152 0.000 0.000 0.250
C11 C12 #12 N13 #13 C14 64 63 39 63 0 0.315 0.000 0.000 4.000 0.000
C11 C12 #12 N13 #13 H13 64 63 39 23 0 179.908 0.000 0.000 4.000 0.000
C11 C12 #12 C16 #16 H161 64 63 1 5 0 -59.351 0.000 0.000 0.000 0.000
C11 C12 #12 C16 #16 H162 64 63 1 5 0 -179.489 0.000 0.000 0.000 0.000
C11 C12 #12 C16 #16 H163 64 63 1 5 0 60.368 0.000 0.000 0.000 0.000
C11 N15 #15 C14 #14 N13 64 66 63 39 0 -0.256 0.000 0.000 7.000 0.000
C11 N15 #15 C14 #14 H14 64 66 63 5 0 179.850 0.000 0.000 7.000 0.000
C12 C11 #11 C5 #5 H5 63 64 1 5 0 -0.075 0.000 0.000 0.000 0.000
C12 C11 #11 N15 #15 C14 63 64 66 63 0 0.458 0.000 0.000 7.000 0.000
C12 N13 #13 C14 #14 N15 63 39 63 66 0 -0.039 0.000 0.000 4.000 0.000
C12 N13 #13 C14 #14 H14 63 39 63 5 0 179.860 0.000 0.000 4.000 0.000
N13 C12 #12 C11 #11 N15 39 63 64 66 0 -0.477 0.000 0.000 7.000 0.000
N13 C12 #12 C16 #16 H161 39 63 1 5 0 120.230 0.000 0.000 0.000 0.000
N13 C12 #12 C16 #16 H162 39 63 1 5 0 0.093 0.000 0.000 0.000 0.000
N13 C12 #12 C16 #16 H163 39 63 1 5 0 -120.050 0.000 0.000 0.000 0.000
C14 N13 #13 C12 #12 C16 63 39 63 1 0 -179.361 0.000 0.000 4.000 0.000
N15 C11 #11 C5 #5 H5 66 64 1 5 0 -178.840 0.000 0.000 0.000 0.000
N15 C11 #11 C12 #12 C16 66 64 63 1 0 179.160 0.002 0.000 7.000 0.000
N15 C14 #14 N13 #13 H13 66 63 39 23 0 -179.636 0.000 0.000 4.000 0.000
C16 C12 #12 N13 #13 H13 1 63 39 23 0 0.232 0.000 0.000 4.000 0.000
H11 C1 #1 C8 #8 H8 5 1 1 5 0 -31.380 0.033 0.284 -1.386 0.314
H12 C1 #1 C8 #8 H8 5 1 1 5 0 90.401 -1.085 0.284 -1.386 0.314
H71 C7 #7 C8 #8 H8 5 1 1 5 0 -161.886 -0.061 0.284 -1.386 0.314
H72 C7 #7 C8 #8 H8 5 1 1 5 0 -39.473 -0.226 0.284 -1.386 0.314
H13 N13 #13 C14 #14 H14 23 39 63 5 0 0.262 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.5118
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-35.800 10.634 36.966 -26.332 -46.214 -0.220
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 C1 #1 3.722 -0.058 0.138 -0.196 11.848 3.938 0.068
C5 #5 S2 #2 3.926 -0.103 0.282 -0.386 -18.128 4.180 0.128
S6 #6 C1 #1 4.038 -0.122 0.199 -0.321 -6.446 4.180 0.128
S6 #6 S2 #2 4.580 -0.248 0.146 -0.394 12.240 4.369 0.268
S6 #6 C3 #3 3.612 0.133 0.821 -0.688 -20.052 4.198 0.129
C7 #7 S2 #2 3.467 0.377 1.241 -0.864 -6.043 4.180 0.128
C7 #7 C3 #3 3.218 0.305 0.827 -0.522 11.236 3.961 0.068
N9 #9 C1 #1 3.869 -0.069 0.069 -0.138 -10.173 3.867 0.069
N9 #9 C5 #5 2.903 1.064 1.950 -0.887 -45.786 3.867 0.069
N9 #9 S6 #6 4.250 -0.121 0.086 -0.208 24.725 4.127 0.126
N9 #9 C7 #7 4.263 -0.054 0.020 -0.073 -12.325 3.867 0.069
N9 #9 C8 #8 3.617 -0.054 0.161 -0.215 -17.450 3.867 0.069
C10 #10 S2 #2 3.032 3.031 5.075 -2.045 -7.376 4.180 0.128
C10 #10 N4 #4 3.670 -0.055 0.157 -0.213 -12.981 3.914 0.070
C10 #10 C5 #5 4.336 -0.053 0.019 -0.072 14.531 3.938 0.068
C11 #11 C1 #1 4.622 -0.045 0.013 -0.058 0.755 4.075 0.067
C11 #11 S2 #2 5.090 -0.072 0.014 -0.086 -1.107 4.286 0.134
C11 #11 C3 #3 3.629 0.006 0.299 -0.294 2.005 4.095 0.067
C11 #11 C7 #7 3.734 -0.036 0.199 -0.235 0.699 4.075 0.067
C11 #11 C8 #8 3.267 0.381 0.939 -0.558 1.280 4.075 0.067
C11 #11 N9 #9 3.979 -0.066 0.074 -0.141 -2.650 4.015 0.066
C12 #12 C3 #3 4.582 -0.049 0.015 -0.064 -15.239 4.095 0.067
C12 #12 N4 #4 3.698 -0.032 0.215 -0.248 17.369 4.055 0.068
C12 #12 S6 #6 3.851 -0.030 0.508 -0.537 9.739 4.286 0.134
C12 #12 C8 #8 4.624 -0.045 0.013 -0.058 -8.696 4.075 0.067
C12 #12 N9 #9 4.594 -0.043 0.011 -0.055 16.503 4.015 0.066
N13 #13 C5 #5 3.678 -0.049 0.178 -0.227 1.730 3.961 0.070
N13 #13 S6 #6 4.720 -0.094 0.029 -0.123 -1.063 4.198 0.133
C14 #14 N4 #4 4.261 -0.062 0.036 -0.098 -2.216 4.055 0.068
C14 #14 C5 #5 3.600 0.011 0.309 -0.298 1.943 4.075 0.067
C14 #14 S6 #6 4.422 -0.129 0.089 -0.218 -1.247 4.286 0.134
C14 #14 C8 #8 4.592 -0.047 0.014 -0.061 0.964 4.075 0.067
N15 #15 C3 #3 4.358 -0.044 0.012 -0.056 -27.297 3.823 0.067
N15 #15 N4 #4 3.079 0.280 0.801 -0.521 35.461 3.767 0.070
N15 #15 S6 #6 3.305 0.547 1.463 -0.916 19.306 4.075 0.118
N15 #15 C7 #7 3.905 -0.065 0.047 -0.112 -10.917 3.795 0.067
N15 #15 C8 #8 3.298 0.044 0.380 -0.336 -20.693 3.795 0.067
C16 #16 N4 #4 4.454 -0.047 0.013 -0.060 -10.460 3.914 0.070
C16 #16 C5 #5 3.320 0.133 0.545 -0.411 10.378 3.938 0.068
C16 #16 S6 #6 4.570 -0.103 0.040 -0.143 -5.952 4.180 0.128
C16 #16 C14 #14 3.633 -0.004 0.277 -0.281 0.444 4.075 0.067
C16 #16 N15 #15 3.726 -0.067 0.085 -0.152 -6.711 3.795 0.067
H11 #17 C3 #3 3.123 0.029 0.176 -0.147 0.000 3.633 0.027
H11 #17 N4 #4 2.895 0.133 0.362 -0.229 0.000 3.563 0.030
H11 #17 C7 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H12 #18 C3 #3 3.516 -0.026 0.042 -0.068 0.000 3.633 0.027
H12 #18 N4 #4 3.328 -0.023 0.070 -0.093 0.000 3.563 0.030
H12 #18 C7 #7 2.688 0.462 0.834 -0.372 0.000 3.599 0.028
H5 #19 S2 #2 4.217 -0.038 0.018 -0.056 0.000 3.929 0.044
H5 #19 C3 #3 2.571 0.862 1.374 -0.512 0.000 3.633 0.027
H5 #19 C7 #7 3.429 -0.025 0.052 -0.077 0.000 3.599 0.028
H5 #19 C8 #8 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028
H5 #19 N9 #9 2.516 0.788 1.304 -0.516 0.000 3.489 0.031
H5 #19 C10 #10 3.867 -0.024 0.011 -0.035 0.000 3.599 0.028
H5 #19 C12 #12 2.735 0.624 1.031 -0.407 0.000 3.793 0.025
H5 #19 N15 #15 3.416 -0.033 0.028 -0.061 0.000 3.368 0.034
H5 #19 C16 #16 2.908 0.140 0.364 -0.224 0.000 3.599 0.028
H71 #20 C1 #1 2.720 0.396 0.740 -0.345 0.000 3.599 0.028
H71 #20 S2 #2 3.174 0.223 0.579 -0.356 0.000 3.929 0.044
H71 #20 C3 #3 3.200 0.007 0.132 -0.125 0.000 3.633 0.027
H71 #20 N4 #4 2.827 0.203 0.469 -0.266 0.000 3.563 0.030
H71 #20 C5 #5 3.241 -0.007 0.104 -0.111 0.000 3.599 0.028
H71 #20 H12 #18 2.663 -0.004 0.084 -0.088 0.000 2.970 0.022
H72 #21 C1 #1 3.026 0.060 0.233 -0.174 0.000 3.599 0.028
H72 #21 S2 #2 4.265 -0.037 0.015 -0.052 0.000 3.929 0.044
H72 #21 N4 #4 3.343 -0.024 0.066 -0.090 0.000 3.563 0.030
H72 #21 C5 #5 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028
H72 #21 H12 #18 2.839 -0.020 0.038 -0.058 0.000 2.970 0.022
H8 #22 S2 #2 3.579 -0.021 0.143 -0.164 0.000 3.929 0.044
H8 #22 C3 #3 3.262 -0.006 0.105 -0.111 0.000 3.633 0.027
H8 #22 C5 #5 2.775 0.299 0.602 -0.303 0.000 3.599 0.028
H8 #22 S6 #6 3.013 0.511 1.008 -0.497 0.000 3.929 0.044
H8 #22 C11 #11 3.107 0.094 0.274 -0.180 0.000 3.793 0.025
H8 #22 C14 #14 3.922 -0.024 0.016 -0.039 0.000 3.793 0.025
H8 #22 N15 #15 2.682 0.215 0.510 -0.294 0.000 3.368 0.034
H8 #22 H11 #17 2.325 0.183 0.394 -0.211 0.000 2.970 0.022
H8 #22 H12 #18 2.725 -0.012 0.063 -0.076 0.000 2.970 0.022
H8 #22 H71 #20 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H8 #22 H72 #21 2.400 0.107 0.279 -0.172 0.000 2.970 0.022
H101 #23 S2 #2 4.119 -0.041 0.024 -0.065 0.000 3.929 0.044
H101 #23 C3 #3 3.257 -0.005 0.107 -0.112 0.000 3.633 0.027
H102 #24 S2 #2 2.988 0.575 1.100 -0.525 0.000 3.929 0.044
H102 #24 C3 #3 2.739 0.399 0.741 -0.342 0.000 3.633 0.027
H103 #25 S2 #2 2.981 0.594 1.126 -0.532 0.000 3.929 0.044
H103 #25 C3 #3 2.729 0.419 0.769 -0.350 0.000 3.633 0.027
H13 #26 C11 #11 3.175 -0.023 0.075 -0.098 0.963 3.403 0.031
H13 #26 C16 #16 2.814 0.036 0.214 -0.178 4.227 3.276 0.033
H14 #27 C11 #11 3.209 0.044 0.190 -0.146 0.530 3.793 0.025
H14 #27 C12 #12 3.244 0.032 0.168 -0.136 -3.761 3.793 0.025
H14 #27 H13 #26 2.536 -0.009 0.070 -0.079 3.900 2.792 0.021
H161 #28 C5 #5 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028
H161 #28 C11 #11 2.965 0.212 0.455 -0.242 0.000 3.793 0.025
H161 #28 N13 #13 3.221 0.002 0.126 -0.124 0.000 3.633 0.028
H161 #28 H5 #19 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022
H162 #29 C11 #11 3.477 -0.014 0.073 -0.087 0.000 3.793 0.025
H162 #29 N13 #13 2.637 0.666 1.117 -0.451 0.000 3.633 0.028
H162 #29 C14 #14 3.956 -0.023 0.014 -0.037 0.000 3.793 0.025
H162 #29 H13 #26 2.523 -0.007 0.075 -0.082 0.000 2.792 0.021
H163 #30 C5 #5 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H163 #30 S6 #6 4.253 -0.037 0.016 -0.053 0.000 3.929 0.044
H163 #30 C11 #11 2.971 0.206 0.446 -0.240 0.000 3.793 0.025
H163 #30 N13 #13 3.220 0.002 0.127 -0.124 0.000 3.633 0.028
H163 #30 H5 #19 2.782 -0.017 0.049 -0.066 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(R)-TRIMETHYLSILYL-(S)-DIETHYLAMINO-(S)-DIMETHYLAMINOMETHYL 981051409
New Structure Name/Conformational Index: DARPOB10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 -P=C SI1 #2 SI N1 #3 NC=P N2 #4 NC=P
C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 C=P
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR
C9 #13 CR C10 #14 CR H11 #15 HC H12 #16 HC
H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC
H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC
H52 #25 HC H53 #26 HC H61 #27 HC H63 #28 HC
H71 #29 HC H72 #30 HC H81 #31 HC H82 #32 HC
H83 #33 HC H91 #34 HC H92 #35 HC H101 #36 HC
H102 #37 HC H103 #38 HC H1 #39 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 75 SI1 #2 19 N1 #3 40 N2 #4 40
C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 3
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1
C9 #13 1 C10 #14 1 H11 #15 5 H12 #16 5
H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5
H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5
H52 #25 5 H53 #26 5 H61 #27 5 H63 #28 5
H71 #29 5 H72 #30 5 H81 #31 5 H82 #32 5
H83 #33 5 H91 #34 5 H92 #35 5 H101 #36 5
H102 #37 5 H103 #38 5 H1 #39 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 SI1 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000
H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000
H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000
H102 #37 0.000 H103 #38 0.000 H1 #39 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 -0.596 SI1 #2 0.591 N1 #3 -0.788 N2 #4 -0.788
C1 #5 -0.081 C2 #6 -0.081 C3 #7 -0.081 C4 #8 0.347
C5 #9 0.369 C6 #10 0.369 C7 #11 0.369 C8 #12 0.000
C9 #13 0.369 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000
H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000
H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000
H102 #37 0.000 H103 #38 0.000 H1 #39 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -56.15406
Bond Stretching 2.46210
Angle Bending 7.77614
Out-of-Plane Bending -0.62359
Stretch-Bend -1.70746
Bond Torsion
Rotatable Bonds 22.60892
Ring Bonds 0.00000
Total Torsion 22.60892
Nonbonded
vdW Repulsion 52.96058
vdW Attraction -37.03508
Net vdW 15.92550
Electrostatic -102.59567
RMS gradient = 2.37E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 SI1 #2 75 19 0 2.245 2.226 0.019 0.040 1.600
P1 #1 C4 #8 75 3 0 1.710 1.710 0.000 0.000 4.191
SI1 #2 C1 #5 19 1 0 1.891 1.830 0.061 0.690 2.866
SI1 #2 C2 #6 19 1 0 1.869 1.830 0.039 0.289 2.866
SI1 #2 C3 #7 19 1 0 1.868 1.830 0.038 0.272 2.866
N1 #3 C4 #8 40 3 0 1.379 1.370 0.009 0.036 6.110
N1 #3 C5 #9 40 1 0 1.467 1.446 0.021 0.144 4.922
N1 #3 C6 #10 40 1 0 1.469 1.446 0.023 0.172 4.922
N2 #4 C4 #8 40 3 0 1.387 1.370 0.017 0.125 6.110
N2 #4 C7 #11 40 1 0 1.475 1.446 0.029 0.284 4.922
N2 #4 C9 #13 40 1 0 1.475 1.446 0.029 0.276 4.922
C1 #5 H11 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #5 H12 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #5 H13 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H21 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H22 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H23 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H31 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766
C3 #7 H32 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H33 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H51 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 H52 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 H53 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #10 H61 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #10 H63 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #10 H1 #39 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #11 C8 #12 1 1 0 1.521 1.508 0.013 0.051 4.258
C7 #11 H71 #29 1 5 0 1.096 1.093 0.003 0.002 4.766
C7 #11 H72 #30 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #12 H81 #31 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #12 H82 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #12 H83 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #13 C10 #14 1 1 0 1.521 1.508 0.013 0.051 4.258
C9 #13 H91 #34 1 5 0 1.098 1.093 0.005 0.007 4.766
C9 #13 H92 #35 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #14 H101 #36 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #14 H102 #37 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #14 H103 #38 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.4621
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
SI1 P1 #1 C4 19 75 3 0 104.510 91.970 12.540 3.284 1.044
P1 SI1 #2 C1 75 19 1 0 106.216 111.633 -5.417 0.354 0.530
P1 SI1 #2 C2 75 19 1 0 112.140 111.633 0.507 0.003 0.530
P1 SI1 #2 C3 75 19 1 0 112.256 111.633 0.623 0.004 0.530
C1 SI1 #2 C2 1 19 1 0 107.622 113.339 -5.717 0.459 0.616
C1 SI1 #2 C3 1 19 1 0 107.630 113.339 -5.709 0.458 0.616
C2 SI1 #2 C3 1 19 1 0 110.663 113.339 -2.676 0.098 0.616
C4 N1 #3 C5 3 40 1 0 117.536 118.319 -0.783 0.014 1.007
C4 N1 #3 C6 3 40 1 0 116.841 118.319 -1.478 0.049 1.007
C5 N1 #3 C6 1 40 1 0 111.533 113.703 -2.170 0.111 1.064
C4 N2 #4 C7 3 40 1 0 118.847 118.319 0.528 0.006 1.007
C4 N2 #4 C9 3 40 1 0 118.317 118.319 -0.002 0.000 1.007
C7 N2 #4 C9 1 40 1 0 116.808 113.703 3.105 0.220 1.064
SI1 C1 #5 H11 19 1 5 0 110.705 113.195 -2.490 0.062 0.450
SI1 C1 #5 H12 19 1 5 0 110.166 113.195 -3.029 0.092 0.450
SI1 C1 #5 H13 19 1 5 0 110.709 113.195 -2.486 0.062 0.450
H11 C1 #5 H12 5 1 5 0 108.288 108.836 -0.548 0.003 0.516
H11 C1 #5 H13 5 1 5 0 108.608 108.836 -0.228 0.001 0.516
H12 C1 #5 H13 5 1 5 0 108.288 108.836 -0.548 0.003 0.516
SI1 C2 #6 H21 19 1 5 0 111.632 113.195 -1.563 0.024 0.450
SI1 C2 #6 H22 19 1 5 0 111.141 113.195 -2.054 0.042 0.450
SI1 C2 #6 H23 19 1 5 0 110.339 113.195 -2.856 0.082 0.450
H21 C2 #6 H22 5 1 5 0 108.300 108.836 -0.536 0.003 0.516
H21 C2 #6 H23 5 1 5 0 107.434 108.836 -1.402 0.022 0.516
H22 C2 #6 H23 5 1 5 0 107.840 108.836 -0.996 0.011 0.516
SI1 C3 #7 H31 19 1 5 0 111.596 113.195 -1.599 0.026 0.450
SI1 C3 #7 H32 19 1 5 0 110.345 113.195 -2.850 0.082 0.450
SI1 C3 #7 H33 19 1 5 0 111.229 113.195 -1.966 0.039 0.450
H31 C3 #7 H32 5 1 5 0 107.352 108.836 -1.484 0.025 0.516
H31 C3 #7 H33 5 1 5 0 108.346 108.836 -0.490 0.003 0.516
H32 C3 #7 H33 5 1 5 0 107.813 108.836 -1.023 0.012 0.516
P1 C4 #8 N1 75 3 40 0 125.432 122.163 3.269 0.181 0.790
P1 C4 #8 N2 75 3 40 0 120.238 122.163 -1.925 0.065 0.790
N1 C4 #8 N2 40 3 40 0 114.305 117.002 -2.697 0.186 1.146
N1 C5 #9 H51 40 1 5 0 110.982 109.870 1.112 0.019 0.719
N1 C5 #9 H52 40 1 5 0 110.159 109.870 0.289 0.001 0.719
N1 C5 #9 H53 40 1 5 0 111.172 109.870 1.302 0.026 0.719
H51 C5 #9 H52 5 1 5 0 107.533 108.836 -1.303 0.019 0.516
H51 C5 #9 H53 5 1 5 0 108.507 108.836 -0.329 0.001 0.516
H52 C5 #9 H53 5 1 5 0 108.372 108.836 -0.464 0.002 0.516
N1 C6 #10 H61 40 1 5 0 110.615 109.870 0.745 0.009 0.719
N1 C6 #10 H63 40 1 5 0 110.251 109.870 0.381 0.002 0.719
N1 C6 #10 H1 40 1 5 0 111.317 109.870 1.447 0.033 0.719
H61 C6 #10 H63 5 1 5 0 107.396 108.836 -1.440 0.024 0.516
H61 C6 #10 H1 5 1 5 0 108.682 108.836 -0.154 0.000 0.516
H63 C6 #10 H1 5 1 5 0 108.466 108.836 -0.370 0.002 0.516
N2 C7 #11 C8 40 1 1 0 114.155 108.678 5.477 0.715 1.130
N2 C7 #11 H71 40 1 5 0 109.164 109.870 -0.706 0.008 0.719
N2 C7 #11 H72 40 1 5 0 109.915 109.870 0.045 0.000 0.719
C8 C7 #11 H71 1 1 5 0 109.475 110.549 -1.074 0.016 0.636
C8 C7 #11 H72 1 1 5 0 108.194 110.549 -2.355 0.079 0.636
H71 C7 #11 H72 5 1 5 0 105.586 108.836 -3.250 0.122 0.516
C7 C8 #12 H81 1 1 5 0 111.744 110.549 1.195 0.020 0.636
C7 C8 #12 H82 1 1 5 0 109.823 110.549 -0.726 0.007 0.636
C7 C8 #12 H83 1 1 5 0 111.874 110.549 1.325 0.024 0.636
H81 C8 #12 H82 5 1 5 0 107.296 108.836 -1.540 0.027 0.516
H81 C8 #12 H83 5 1 5 0 108.153 108.836 -0.683 0.005 0.516
H82 C8 #12 H83 5 1 5 0 107.763 108.836 -1.073 0.013 0.516
N2 C9 #13 C10 40 1 1 0 111.672 108.678 2.994 0.217 1.130
N2 C9 #13 H91 40 1 5 0 109.429 109.870 -0.441 0.003 0.719
N2 C9 #13 H92 40 1 5 0 111.200 109.870 1.330 0.028 0.719
C10 C9 #13 H91 1 1 5 0 107.271 110.549 -3.278 0.153 0.636
C10 C9 #13 H92 1 1 5 0 110.476 110.549 -0.073 0.000 0.636
H91 C9 #13 H92 5 1 5 0 106.580 108.836 -2.256 0.059 0.516
C9 C10 #14 H101 1 1 5 0 111.643 110.549 1.094 0.017 0.636
C9 C10 #14 H102 1 1 5 0 110.127 110.549 -0.422 0.002 0.636
C9 C10 #14 H103 1 1 5 0 111.092 110.549 0.543 0.004 0.636
H101 C10 #14 H102 5 1 5 0 107.559 108.836 -1.277 0.019 0.516
H101 C10 #14 H103 5 1 5 0 108.064 108.836 -0.772 0.007 0.516
H102 C10 #14 H103 5 1 5 0 108.219 108.836 -0.617 0.004 0.516
TOTAL ANGLE STRAIN ENERGY = 7.7761
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
SI1 P1 #1 C4 19 75 3 0 104.510 12.540 0.019 0.150 0.250
C4 P1 #1 SI1 3 75 19 0 104.510 12.540 0.000 0.001 0.250
P1 SI1 #2 C1 75 19 1 0 106.216 -5.417 0.019 -0.065 0.250
C1 SI1 #2 P1 1 19 75 0 106.216 -5.417 0.061 -0.209 0.250
P1 SI1 #2 C2 75 19 1 0 112.140 0.507 0.019 0.006 0.250
C2 SI1 #2 P1 1 19 75 0 112.140 0.507 0.039 0.012 0.250
P1 SI1 #2 C3 75 19 1 0 112.256 0.623 0.019 0.007 0.250
C3 SI1 #2 P1 1 19 75 0 112.256 0.623 0.038 0.015 0.250
C1 SI1 #2 C2 1 19 1 0 107.622 -5.717 0.061 -0.265 0.300
C2 SI1 #2 C1 1 19 1 0 107.622 -5.717 0.039 -0.168 0.300
C1 SI1 #2 C3 1 19 1 0 107.630 -5.709 0.061 -0.264 0.300
C3 SI1 #2 C1 1 19 1 0 107.630 -5.709 0.038 -0.162 0.300
C2 SI1 #2 C3 1 19 1 0 110.663 -2.676 0.039 -0.078 0.300
C3 SI1 #2 C2 1 19 1 0 110.663 -2.676 0.038 -0.076 0.300
C4 N1 #3 C5 3 40 1 0 117.536 -0.783 0.009 -0.005 0.300
C5 N1 #3 C4 1 40 3 0 117.536 -0.783 0.021 -0.012 0.300
C4 N1 #3 C6 3 40 1 0 116.841 -1.478 0.009 -0.010 0.300
C6 N1 #3 C4 1 40 3 0 116.841 -1.478 0.023 -0.025 0.300
C5 N1 #3 C6 1 40 1 0 111.533 -2.170 0.021 -0.034 0.300
C6 N1 #3 C5 1 40 1 0 111.533 -2.170 0.023 -0.037 0.300
C4 N2 #4 C7 3 40 1 0 118.847 0.528 0.017 0.007 0.300
C7 N2 #4 C4 1 40 3 0 118.847 0.528 0.029 0.012 0.300
C4 N2 #4 C9 3 40 1 0 118.317 -0.002 0.017 0.000 0.300
C9 N2 #4 C4 1 40 3 0 118.317 -0.002 0.029 0.000 0.300
C7 N2 #4 C9 1 40 1 0 116.808 3.105 0.029 0.068 0.300
C9 N2 #4 C7 1 40 1 0 116.808 3.105 0.029 0.067 0.300
SI1 C1 #5 H11 19 1 5 0 110.705 -2.490 0.061 -0.134 0.350
H11 C1 #5 SI1 5 1 19 0 110.705 -2.490 0.001 0.000 0.050
SI1 C1 #5 H12 19 1 5 0 110.166 -3.029 0.061 -0.164 0.350
H12 C1 #5 SI1 5 1 19 0 110.166 -3.029 0.001 0.000 0.050
SI1 C1 #5 H13 19 1 5 0 110.709 -2.486 0.061 -0.134 0.350
H13 C1 #5 SI1 5 1 19 0 110.709 -2.486 0.001 0.000 0.050
H11 C1 #5 H12 5 1 5 0 108.288 -0.548 0.001 0.000 0.115
H12 C1 #5 H11 5 1 5 0 108.288 -0.548 0.001 0.000 0.115
H11 C1 #5 H13 5 1 5 0 108.608 -0.228 0.001 0.000 0.115
H13 C1 #5 H11 5 1 5 0 108.608 -0.228 0.001 0.000 0.115
H12 C1 #5 H13 5 1 5 0 108.288 -0.548 0.001 0.000 0.115
H13 C1 #5 H12 5 1 5 0 108.288 -0.548 0.001 0.000 0.115
SI1 C2 #6 H21 19 1 5 0 111.632 -1.563 0.039 -0.054 0.350
H21 C2 #6 SI1 5 1 19 0 111.632 -1.563 0.000 0.000 0.050
SI1 C2 #6 H22 19 1 5 0 111.141 -2.054 0.039 -0.070 0.350
H22 C2 #6 SI1 5 1 19 0 111.141 -2.054 0.001 0.000 0.050
SI1 C2 #6 H23 19 1 5 0 110.339 -2.856 0.039 -0.098 0.350
H23 C2 #6 SI1 5 1 19 0 110.339 -2.856 0.002 -0.001 0.050
H21 C2 #6 H22 5 1 5 0 108.300 -0.536 0.000 0.000 0.115
H22 C2 #6 H21 5 1 5 0 108.300 -0.536 0.001 0.000 0.115
H21 C2 #6 H23 5 1 5 0 107.434 -1.402 0.000 0.000 0.115
H23 C2 #6 H21 5 1 5 0 107.434 -1.402 0.002 -0.001 0.115
H22 C2 #6 H23 5 1 5 0 107.840 -0.996 0.001 0.000 0.115
H23 C2 #6 H22 5 1 5 0 107.840 -0.996 0.002 0.000 0.115
SI1 C3 #7 H31 19 1 5 0 111.596 -1.599 0.038 -0.053 0.350
H31 C3 #7 SI1 5 1 19 0 111.596 -1.599 -0.001 0.000 0.050
SI1 C3 #7 H32 19 1 5 0 110.345 -2.850 0.038 -0.094 0.350
H32 C3 #7 SI1 5 1 19 0 110.345 -2.850 0.002 -0.001 0.050
SI1 C3 #7 H33 19 1 5 0 111.229 -1.966 0.038 -0.065 0.350
H33 C3 #7 SI1 5 1 19 0 111.229 -1.966 0.001 0.000 0.050
H31 C3 #7 H32 5 1 5 0 107.352 -1.484 -0.001 0.000 0.115
H32 C3 #7 H31 5 1 5 0 107.352 -1.484 0.002 -0.001 0.115
H31 C3 #7 H33 5 1 5 0 108.346 -0.490 -0.001 0.000 0.115
H33 C3 #7 H31 5 1 5 0 108.346 -0.490 0.001 0.000 0.115
H32 C3 #7 H33 5 1 5 0 107.813 -1.023 0.002 0.000 0.115
H33 C3 #7 H32 5 1 5 0 107.813 -1.023 0.001 0.000 0.115
P1 C4 #8 N1 75 3 40 0 125.432 3.269 0.000 0.001 0.500
N1 C4 #8 P1 40 3 75 0 125.432 3.269 0.009 0.022 0.300
P1 C4 #8 N2 75 3 40 0 120.238 -1.925 0.000 0.000 0.500
N2 C4 #8 P1 40 3 75 0 120.238 -1.925 0.017 -0.025 0.300
N1 C4 #8 N2 40 3 40 0 114.305 -2.697 0.009 -0.030 0.482
N2 C4 #8 N1 40 3 40 0 114.305 -2.697 0.017 -0.056 0.482
N1 C5 #9 H51 40 1 5 0 110.982 1.112 0.021 0.019 0.335
H51 C5 #9 N1 5 1 40 0 110.982 1.112 0.002 0.000 0.023
N1 C5 #9 H52 40 1 5 0 110.159 0.289 0.021 0.005 0.335
H52 C5 #9 N1 5 1 40 0 110.159 0.289 0.002 0.000 0.023
N1 C5 #9 H53 40 1 5 0 111.172 1.302 0.021 0.023 0.335
H53 C5 #9 N1 5 1 40 0 111.172 1.302 0.002 0.000 0.023
H51 C5 #9 H52 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115
H52 C5 #9 H51 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115
H51 C5 #9 H53 5 1 5 0 108.507 -0.329 0.002 0.000 0.115
H53 C5 #9 H51 5 1 5 0 108.507 -0.329 0.002 0.000 0.115
H52 C5 #9 H53 5 1 5 0 108.372 -0.464 0.002 0.000 0.115
H53 C5 #9 H52 5 1 5 0 108.372 -0.464 0.002 0.000 0.115
N1 C6 #10 H61 40 1 5 0 110.615 0.745 0.023 0.014 0.335
H61 C6 #10 N1 5 1 40 0 110.615 0.745 0.002 0.000 0.023
N1 C6 #10 H63 40 1 5 0 110.251 0.381 0.023 0.007 0.335
H63 C6 #10 N1 5 1 40 0 110.251 0.381 0.002 0.000 0.023
N1 C6 #10 H1 40 1 5 0 111.317 1.447 0.023 0.027 0.335
H1 C6 #10 N1 5 1 40 0 111.317 1.447 0.002 0.000 0.023
H61 C6 #10 H63 5 1 5 0 107.396 -1.440 0.002 -0.001 0.115
H63 C6 #10 H61 5 1 5 0 107.396 -1.440 0.002 -0.001 0.115
H61 C6 #10 H1 5 1 5 0 108.682 -0.154 0.002 0.000 0.115
H1 C6 #10 H61 5 1 5 0 108.682 -0.154 0.002 0.000 0.115
H63 C6 #10 H1 5 1 5 0 108.466 -0.370 0.002 0.000 0.115
H1 C6 #10 H63 5 1 5 0 108.466 -0.370 0.002 0.000 0.115
N2 C7 #11 C8 40 1 1 0 114.155 5.477 0.029 0.120 0.300
C8 C7 #11 N2 1 1 40 0 114.155 5.477 0.013 0.054 0.300
N2 C7 #11 H71 40 1 5 0 109.164 -0.706 0.029 -0.017 0.335
H71 C7 #11 N2 5 1 40 0 109.164 -0.706 0.003 0.000 0.023
N2 C7 #11 H72 40 1 5 0 109.915 0.045 0.029 0.001 0.335
H72 C7 #11 N2 5 1 40 0 109.915 0.045 0.003 0.000 0.023
C8 C7 #11 H71 1 1 5 0 109.475 -1.074 0.013 -0.008 0.227
H71 C7 #11 C8 5 1 1 0 109.475 -1.074 0.003 0.000 0.070
C8 C7 #11 H72 1 1 5 0 108.194 -2.355 0.013 -0.017 0.227
H72 C7 #11 C8 5 1 1 0 108.194 -2.355 0.003 -0.001 0.070
H71 C7 #11 H72 5 1 5 0 105.586 -3.250 0.003 -0.002 0.115
H72 C7 #11 H71 5 1 5 0 105.586 -3.250 0.003 -0.003 0.115
C7 C8 #12 H81 1 1 5 0 111.744 1.195 0.013 0.009 0.227
H81 C8 #12 C7 5 1 1 0 111.744 1.195 0.001 0.000 0.070
C7 C8 #12 H82 1 1 5 0 109.823 -0.726 0.013 -0.005 0.227
H82 C8 #12 C7 5 1 1 0 109.823 -0.726 0.002 0.000 0.070
C7 C8 #12 H83 1 1 5 0 111.874 1.325 0.013 0.010 0.227
H83 C8 #12 C7 5 1 1 0 111.874 1.325 0.000 0.000 0.070
H81 C8 #12 H82 5 1 5 0 107.296 -1.540 0.001 0.000 0.115
H82 C8 #12 H81 5 1 5 0 107.296 -1.540 0.002 -0.001 0.115
H81 C8 #12 H83 5 1 5 0 108.153 -0.683 0.001 0.000 0.115
H83 C8 #12 H81 5 1 5 0 108.153 -0.683 0.000 0.000 0.115
H82 C8 #12 H83 5 1 5 0 107.763 -1.073 0.002 -0.001 0.115
H83 C8 #12 H82 5 1 5 0 107.763 -1.073 0.000 0.000 0.115
N2 C9 #13 C10 40 1 1 0 111.672 2.994 0.029 0.065 0.300
C10 C9 #13 N2 1 1 40 0 111.672 2.994 0.013 0.029 0.300
N2 C9 #13 H91 40 1 5 0 109.429 -0.441 0.029 -0.011 0.335
H91 C9 #13 N2 5 1 40 0 109.429 -0.441 0.005 0.000 0.023
N2 C9 #13 H92 40 1 5 0 111.200 1.330 0.029 0.032 0.335
H92 C9 #13 N2 5 1 40 0 111.200 1.330 0.002 0.000 0.023
C10 C9 #13 H91 1 1 5 0 107.271 -3.278 0.013 -0.024 0.227
H91 C9 #13 C10 5 1 1 0 107.271 -3.278 0.005 -0.003 0.070
C10 C9 #13 H92 1 1 5 0 110.476 -0.073 0.013 -0.001 0.227
H92 C9 #13 C10 5 1 1 0 110.476 -0.073 0.002 0.000 0.070
H91 C9 #13 H92 5 1 5 0 106.580 -2.256 0.005 -0.003 0.115
H92 C9 #13 H91 5 1 5 0 106.580 -2.256 0.002 -0.001 0.115
C9 C10 #14 H101 1 1 5 0 111.643 1.094 0.013 0.008 0.227
H101 C10 #14 C9 5 1 1 0 111.643 1.094 0.001 0.000 0.070
C9 C10 #14 H102 1 1 5 0 110.127 -0.422 0.013 -0.003 0.227
H102 C10 #14 C9 5 1 1 0 110.127 -0.422 0.002 0.000 0.070
C9 C10 #14 H103 1 1 5 0 111.092 0.543 0.013 0.004 0.227
H103 C10 #14 C9 5 1 1 0 111.092 0.543 0.002 0.000 0.070
H101 C10 #14 H102 5 1 5 0 107.559 -1.277 0.001 0.000 0.115
H102 C10 #14 H101 5 1 5 0 107.559 -1.277 0.002 -0.001 0.115
H101 C10 #14 H103 5 1 5 0 108.064 -0.772 0.001 0.000 0.115
H103 C10 #14 H101 5 1 5 0 108.064 -0.772 0.002 0.000 0.115
H102 C10 #14 H103 5 1 5 0 108.219 -0.617 0.002 0.000 0.115
H103 C10 #14 H102 5 1 5 0 108.219 -0.617 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.7075
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C5 C6 #10 3 40 1 1 37.731 -0.156 -0.005
C4 N1 C6 C5 #9 3 40 1 1 -37.456 -0.154 -0.005
C5 N1 C6 C4 #8 1 40 1 3 35.687 -0.140 -0.005
C4 N2 C7 C9 #13 3 40 1 1 24.543 -0.066 -0.005
C4 N2 C9 C7 #11 3 40 1 1 -24.412 -0.065 -0.005
C7 N2 C9 C4 #8 1 40 1 3 24.057 -0.063 -0.005
P1 C4 N1 N2 #4 75 3 40 40 -1.640 0.008 0.130
P1 C4 N2 N1 #3 75 3 40 40 1.547 0.007 0.130
N1 C4 N2 P1 #1 40 3 40 75 -1.466 0.006 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6236
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 SI1 #2 C1 #5 H11 75 19 1 5 0 -60.312 0.000 0.000 0.000 0.150
P1 SI1 #2 C1 #5 H12 75 19 1 5 0 179.941 0.000 0.000 0.000 0.150
P1 SI1 #2 C1 #5 H13 75 19 1 5 0 60.191 0.000 0.000 0.000 0.150
P1 SI1 #2 C2 #6 H21 75 19 1 5 0 73.905 0.019 0.000 0.000 0.150
P1 SI1 #2 C2 #6 H22 75 19 1 5 0 -47.126 0.016 0.000 0.000 0.150
P1 SI1 #2 C2 #6 H23 75 19 1 5 0 -166.706 0.017 0.000 0.000 0.150
P1 SI1 #2 C3 #7 H31 75 19 1 5 0 -75.780 0.024 0.000 0.000 0.150
P1 SI1 #2 C3 #7 H32 75 19 1 5 0 164.953 0.022 0.000 0.000 0.150
P1 SI1 #2 C3 #7 H33 75 19 1 5 0 45.346 0.021 0.000 0.000 0.150
P1 C4 #8 N1 #3 C5 75 3 40 1 0 -105.955 3.605 0.000 3.900 0.000
P1 C4 #8 N1 #3 C6 75 3 40 1 0 117.347 3.077 0.000 3.900 0.000
P1 C4 #8 N2 #4 C7 75 3 40 1 0 87.216 3.891 0.000 3.900 0.000
P1 C4 #8 N2 #4 C9 75 3 40 1 0 -64.630 3.184 0.000 3.900 0.000
SI1 P1 #1 C4 #8 N1 19 75 3 40 0 -0.894 0.005 0.000 19.000 0.000
SI1 P1 #1 C4 #8 N2 19 75 3 40 0 177.207 0.045 0.000 19.000 0.000
N1 C4 #8 N2 #4 C7 40 3 40 1 0 -94.482 3.876 0.000 3.900 0.000
N1 C4 #8 N2 #4 C9 40 3 40 1 0 113.673 3.271 0.000 3.900 0.000
N2 C4 #8 N1 #3 C5 40 3 40 1 0 75.845 3.667 0.000 3.900 0.000
N2 C4 #8 N1 #3 C6 40 3 40 1 0 -60.853 2.975 0.000 3.900 0.000
N2 C7 #11 C8 #12 H81 40 1 1 5 0 -64.924 0.005 0.000 0.000 0.300
N2 C7 #11 C8 #12 H82 40 1 1 5 0 176.128 0.003 0.000 0.000 0.300
N2 C7 #11 C8 #12 H83 40 1 1 5 0 56.513 0.002 0.000 0.000 0.300
N2 C9 #13 C10 #14 H101 40 1 1 5 0 -67.504 0.011 0.000 0.000 0.300
N2 C9 #13 C10 #14 H102 40 1 1 5 0 173.083 0.010 0.000 0.000 0.300
N2 C9 #13 C10 #14 H103 40 1 1 5 0 53.200 0.009 0.000 0.000 0.300
C1 SI1 #2 P1 #1 C4 1 19 75 3 0 -176.411 0.000 0.000 0.000 0.000
C1 SI1 #2 C2 #6 H21 1 19 1 5 0 -169.635 0.011 0.000 0.000 0.150
C1 SI1 #2 C2 #6 H22 1 19 1 5 0 69.335 0.009 0.000 0.000 0.150
C1 SI1 #2 C2 #6 H23 1 19 1 5 0 -50.246 0.010 0.000 0.000 0.150
C1 SI1 #2 C3 #7 H31 1 19 1 5 0 167.689 0.015 0.000 0.000 0.150
C1 SI1 #2 C3 #7 H32 1 19 1 5 0 48.423 0.013 0.000 0.000 0.150
C1 SI1 #2 C3 #7 H33 1 19 1 5 0 -71.184 0.012 0.000 0.000 0.150
C2 SI1 #2 P1 #1 C4 1 19 75 3 0 -59.107 0.000 0.000 0.000 0.000
C2 SI1 #2 C1 #5 H11 1 19 1 5 0 179.411 0.000 0.000 0.000 0.150
C2 SI1 #2 C1 #5 H12 1 19 1 5 0 59.663 0.000 0.000 0.000 0.150
C2 SI1 #2 C1 #5 H13 1 19 1 5 0 -60.086 0.000 0.000 0.000 0.150
C2 SI1 #2 C3 #7 H31 1 19 1 5 0 50.344 0.009 0.000 0.000 0.150
C2 SI1 #2 C3 #7 H32 1 19 1 5 0 -68.923 0.008 0.000 0.000 0.150
C2 SI1 #2 C3 #7 H33 1 19 1 5 0 171.470 0.007 0.000 0.000 0.150
C3 SI1 #2 P1 #1 C4 1 19 75 3 0 66.213 0.000 0.000 0.000 0.000
C3 SI1 #2 C1 #5 H11 1 19 1 5 0 60.106 0.000 0.000 0.000 0.150
C3 SI1 #2 C1 #5 H12 1 19 1 5 0 -59.641 0.000 0.000 0.000 0.150
C3 SI1 #2 C1 #5 H13 1 19 1 5 0 -179.391 0.000 0.000 0.000 0.150
C3 SI1 #2 C2 #6 H21 1 19 1 5 0 -52.284 0.006 0.000 0.000 0.150
C3 SI1 #2 C2 #6 H22 1 19 1 5 0 -173.315 0.005 0.000 0.000 0.150
C3 SI1 #2 C2 #6 H23 1 19 1 5 0 67.105 0.005 0.000 0.000 0.150
C4 N1 #3 C5 #9 H51 3 40 1 5 0 42.572 0.049 0.000 0.000 0.250
C4 N1 #3 C5 #9 H52 3 40 1 5 0 161.551 0.054 0.000 0.000 0.250
C4 N1 #3 C5 #9 H53 3 40 1 5 0 -78.300 0.053 0.000 0.000 0.250
C4 N1 #3 C6 #10 H61 3 40 1 5 0 -46.012 0.032 0.000 0.000 0.250
C4 N1 #3 C6 #10 H63 3 40 1 5 0 -164.650 0.038 0.000 0.000 0.250
C4 N1 #3 C6 #10 H1 3 40 1 5 0 74.928 0.036 0.000 0.000 0.250
C4 N2 #4 C7 #11 C8 3 40 1 1 0 -96.546 0.167 0.000 0.000 0.250
C4 N2 #4 C7 #11 H71 3 40 1 5 0 140.588 0.184 0.000 0.000 0.250
C4 N2 #4 C7 #11 H72 3 40 1 5 0 25.220 0.156 0.000 0.000 0.250
C4 N2 #4 C9 #13 C10 3 40 1 1 0 -144.366 0.161 0.000 0.000 0.250
C4 N2 #4 C9 #13 H91 3 40 1 5 0 -25.751 0.153 0.000 0.000 0.250
C4 N2 #4 C9 #13 H92 3 40 1 5 0 91.723 0.136 0.000 0.000 0.250
C5 N1 #3 C6 #10 H61 1 40 1 5 0 174.815 0.005 0.000 0.000 0.250
C5 N1 #3 C6 #10 H63 1 40 1 5 0 56.178 0.002 0.000 0.000 0.250
C5 N1 #3 C6 #10 H1 1 40 1 5 0 -64.244 0.003 0.000 0.000 0.250
C6 N1 #3 C5 #9 H51 1 40 1 5 0 -178.566 0.000 0.000 0.000 0.250
C6 N1 #3 C5 #9 H52 1 40 1 5 0 -59.587 0.000 0.000 0.000 0.250
C6 N1 #3 C5 #9 H53 1 40 1 5 0 60.562 0.000 0.000 0.000 0.250
C7 N2 #4 C9 #13 C10 1 40 1 1 0 63.219 0.002 0.000 0.000 0.250
C7 N2 #4 C9 #13 H91 1 40 1 5 0 -178.166 0.001 0.000 0.000 0.250
C7 N2 #4 C9 #13 H92 1 40 1 5 0 -60.691 0.000 0.000 0.000 0.250
C8 C7 #11 N2 #4 C9 1 1 40 1 0 55.718 0.003 0.000 0.000 0.250
C9 N2 #4 C7 #11 H71 1 40 1 5 0 -67.148 0.009 0.000 0.000 0.250
C9 N2 #4 C7 #11 H72 1 40 1 5 0 177.484 0.001 0.000 0.000 0.250
H71 C7 #11 C8 #12 H81 5 1 1 5 0 57.772 -0.773 0.284 -1.386 0.314
H71 C7 #11 C8 #12 H82 5 1 1 5 0 -61.175 -0.853 0.284 -1.386 0.314
H71 C7 #11 C8 #12 H83 5 1 1 5 0 179.209 0.000 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H81 5 1 1 5 0 172.368 -0.011 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H82 5 1 1 5 0 53.420 -0.658 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H83 5 1 1 5 0 -66.195 -0.953 0.284 -1.386 0.314
H91 C9 #13 C10 #14 H101 5 1 1 5 0 172.602 -0.010 0.284 -1.386 0.314
H91 C9 #13 C10 #14 H102 5 1 1 5 0 53.190 -0.651 0.284 -1.386 0.314
H91 C9 #13 C10 #14 H103 5 1 1 5 0 -66.694 -0.961 0.284 -1.386 0.314
H92 C9 #13 C10 #14 H101 5 1 1 5 0 56.812 -0.749 0.284 -1.386 0.314
H92 C9 #13 C10 #14 H102 5 1 1 5 0 -62.600 -0.884 0.284 -1.386 0.314
H92 C9 #13 C10 #14 H103 5 1 1 5 0 177.516 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 22.6089
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-64.061 15.926 52.961 -37.035 -102.596 22.609
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 SI1 #2 3.247 2.539 4.249 -1.710 -35.162 4.477 0.107
N2 #4 SI1 #2 4.493 -0.107 0.102 -0.209 -25.513 4.477 0.107
C2 #6 N1 #3 3.433 0.026 0.355 -0.328 6.050 3.914 0.070
C3 #7 N1 #3 3.567 -0.033 0.224 -0.256 5.826 3.914 0.070
C4 #8 C2 #6 3.769 -0.060 0.127 -0.188 -1.824 3.961 0.068
C4 #8 C3 #7 3.854 -0.066 0.096 -0.162 -1.784 3.961 0.068
C5 #9 P1 #1 3.731 0.182 0.846 -0.663 -14.499 4.393 0.115
C5 #9 SI1 #2 4.032 -0.022 0.409 -0.431 17.731 4.490 0.107
C5 #9 N2 #4 3.065 0.590 1.273 -0.683 -23.263 3.914 0.070
C5 #9 C2 #6 4.439 -0.048 0.014 -0.062 -2.198 3.938 0.068
C5 #9 C3 #7 3.636 -0.044 0.184 -0.228 -2.677 3.938 0.068
C6 #10 P1 #1 3.813 0.081 0.657 -0.576 -14.192 4.393 0.115
C6 #10 SI1 #2 4.194 -0.081 0.252 -0.334 17.052 4.490 0.107
C6 #10 N2 #4 2.921 1.163 2.093 -0.930 -24.391 3.914 0.070
C6 #10 C2 #6 3.716 -0.057 0.141 -0.198 -2.620 3.938 0.068
C7 #11 P1 #1 3.526 0.645 1.601 -0.956 -15.333 4.393 0.115
C7 #11 SI1 #2 5.367 -0.056 0.010 -0.066 13.361 4.490 0.107
C7 #11 N1 #3 3.258 0.190 0.650 -0.461 -21.904 3.914 0.070
C7 #11 C5 #9 3.390 0.068 0.428 -0.359 13.151 3.938 0.068
C7 #11 C6 #10 4.053 -0.065 0.047 -0.112 11.026 3.938 0.068
C8 #12 P1 #1 3.797 0.098 0.691 -0.593 0.000 4.393 0.115
C8 #12 N1 #3 4.475 -0.046 0.012 -0.058 0.000 3.914 0.070
C8 #12 C4 #8 3.383 0.091 0.470 -0.378 0.000 3.961 0.068
C9 #13 P1 #1 3.304 1.722 3.173 -1.451 -16.347 4.393 0.115
C9 #13 SI1 #2 5.226 -0.064 0.015 -0.079 13.717 4.490 0.107
C9 #13 N1 #3 3.409 0.041 0.385 -0.343 -20.947 3.914 0.070
C9 #13 C5 #9 4.402 -0.049 0.016 -0.065 10.162 3.938 0.068
C9 #13 C6 #10 3.536 -0.014 0.260 -0.274 12.617 3.938 0.068
C9 #13 C8 #12 3.039 0.713 1.441 -0.728 0.000 3.938 0.068
C10 #14 P1 #1 4.785 -0.093 0.038 -0.131 0.000 4.393 0.115
C10 #14 N1 #3 4.317 -0.054 0.020 -0.073 0.000 3.914 0.070
C10 #14 C4 #8 3.682 -0.048 0.170 -0.218 0.000 3.961 0.068
C10 #14 C6 #10 4.091 -0.064 0.041 -0.106 0.000 3.938 0.068
C10 #14 C7 #11 3.058 0.648 1.346 -0.698 0.000 3.938 0.068
C10 #14 C8 #12 3.680 -0.052 0.159 -0.211 0.000 3.938 0.068
H11 #15 P1 #1 3.457 0.116 0.369 -0.253 0.000 4.182 0.037
H11 #15 C3 #7 3.239 -0.007 0.105 -0.112 0.000 3.599 0.028
H12 #16 P1 #1 4.303 -0.035 0.025 -0.061 0.000 4.182 0.037
H12 #16 C2 #6 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028
H12 #16 C3 #7 3.226 -0.005 0.110 -0.114 0.000 3.599 0.028
H13 #17 P1 #1 3.456 0.117 0.370 -0.253 0.000 4.182 0.037
H13 #17 C2 #6 3.239 -0.007 0.104 -0.112 0.000 3.599 0.028
H21 #18 P1 #1 3.729 -0.002 0.153 -0.155 0.000 4.182 0.037
H21 #18 N1 #3 2.866 0.161 0.405 -0.244 0.000 3.563 0.030
H21 #18 C3 #7 3.241 -0.007 0.104 -0.111 0.000 3.599 0.028
H21 #18 C4 #8 3.568 -0.027 0.035 -0.062 0.000 3.633 0.027
H21 #18 C5 #9 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028
H21 #18 C6 #10 2.915 0.134 0.354 -0.221 0.000 3.599 0.028
H22 #19 P1 #1 3.485 0.096 0.336 -0.240 0.000 4.182 0.037
H22 #19 N1 #3 3.802 -0.026 0.013 -0.039 0.000 3.563 0.030
H22 #19 C1 #5 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H22 #19 C4 #8 3.910 -0.023 0.011 -0.034 0.000 3.633 0.027
H22 #19 C6 #10 3.860 -0.024 0.011 -0.035 0.000 3.599 0.028
H23 #20 P1 #1 4.372 -0.034 0.021 -0.055 0.000 4.182 0.037
H23 #20 C1 #5 3.146 0.013 0.148 -0.135 0.000 3.599 0.028
H23 #20 C3 #7 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H23 #20 H12 #16 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022
H31 #21 P1 #1 3.748 -0.006 0.144 -0.150 0.000 4.182 0.037
H31 #21 N1 #3 3.038 0.042 0.210 -0.168 0.000 3.563 0.030
H31 #21 C2 #6 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028
H31 #21 C4 #8 3.677 -0.027 0.024 -0.051 0.000 3.633 0.027
H31 #21 C5 #9 2.839 0.211 0.473 -0.262 0.000 3.599 0.028
H31 #21 H21 #18 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H32 #22 P1 #1 4.369 -0.034 0.021 -0.055 0.000 4.182 0.037
H32 #22 C1 #5 3.131 0.017 0.156 -0.139 0.000 3.599 0.028
H32 #22 C2 #6 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028
H32 #22 H12 #16 2.942 -0.022 0.024 -0.046 0.000 2.970 0.022
H33 #23 P1 #1 3.475 0.103 0.347 -0.244 0.000 4.182 0.037
H33 #23 C1 #5 3.339 -0.020 0.072 -0.092 0.000 3.599 0.028
H33 #23 C5 #9 3.846 -0.024 0.012 -0.036 0.000 3.599 0.028
H51 #24 P1 #1 3.556 0.056 0.267 -0.211 0.000 4.182 0.037
H51 #24 SI1 #2 3.849 -0.006 0.129 -0.135 0.000 4.290 0.033
H51 #24 N2 #4 3.333 -0.023 0.069 -0.092 0.000 3.563 0.030
H51 #24 C3 #7 3.157 0.010 0.142 -0.132 0.000 3.599 0.028
H51 #24 C4 #8 2.633 0.657 1.097 -0.441 0.000 3.633 0.027
H51 #24 C6 #10 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H51 #24 C7 #11 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H51 #24 H31 #21 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H51 #24 H33 #23 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022
H52 #25 P1 #1 4.494 -0.031 0.014 -0.046 0.000 4.182 0.037
H52 #25 SI1 #2 4.283 -0.033 0.034 -0.067 0.000 4.290 0.033
H52 #25 C3 #7 3.634 -0.028 0.025 -0.053 0.000 3.599 0.028
H52 #25 C4 #8 3.331 -0.015 0.081 -0.097 0.000 3.633 0.027
H52 #25 C6 #10 2.680 0.481 0.860 -0.379 0.000 3.599 0.028
H52 #25 H31 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H53 #26 P1 #1 4.393 -0.034 0.019 -0.053 0.000 4.182 0.037
H53 #26 N2 #4 3.003 0.059 0.239 -0.181 0.000 3.563 0.030
H53 #26 C4 #8 2.878 0.193 0.442 -0.249 0.000 3.633 0.027
H53 #26 C6 #10 2.702 0.430 0.789 -0.359 0.000 3.599 0.028
H53 #26 C7 #11 3.054 0.046 0.210 -0.163 0.000 3.599 0.028
H61 #27 P1 #1 3.703 0.004 0.166 -0.162 0.000 4.182 0.037
H61 #27 SI1 #2 4.103 -0.031 0.059 -0.089 0.000 4.290 0.033
H61 #27 N2 #4 3.142 0.006 0.141 -0.135 0.000 3.563 0.030
H61 #27 C2 #6 3.365 -0.022 0.066 -0.087 0.000 3.599 0.028
H61 #27 C4 #8 2.636 0.647 1.084 -0.437 0.000 3.633 0.027
H61 #27 C5 #9 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028
H61 #27 C9 #13 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H61 #27 H21 #18 2.724 -0.012 0.064 -0.076 0.000 2.970 0.022
H63 #28 P1 #1 4.587 -0.029 0.011 -0.040 0.000 4.182 0.037
H63 #28 SI1 #2 4.477 -0.031 0.019 -0.050 0.000 4.290 0.033
H63 #28 C2 #6 3.722 -0.027 0.018 -0.045 0.000 3.599 0.028
H63 #28 C4 #8 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027
H63 #28 C5 #9 2.655 0.540 0.942 -0.402 0.000 3.599 0.028
H63 #28 H21 #18 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022
H63 #28 H52 #25 2.438 0.079 0.234 -0.155 0.000 2.970 0.022
H63 #28 H53 #26 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022
H71 #29 P1 #1 4.535 -0.030 0.013 -0.043 0.000 4.182 0.037
H71 #29 N1 #3 3.825 -0.025 0.012 -0.037 0.000 3.563 0.030
H71 #29 C4 #8 3.280 -0.009 0.098 -0.107 0.000 3.633 0.027
H71 #29 C5 #9 3.814 -0.025 0.013 -0.038 0.000 3.599 0.028
H71 #29 C9 #13 2.828 0.225 0.493 -0.268 0.000 3.599 0.028
H71 #29 C10 #14 2.787 0.280 0.574 -0.294 0.000 3.599 0.028
H72 #30 P1 #1 3.613 0.032 0.222 -0.190 0.000 4.182 0.037
H72 #30 N1 #3 3.079 0.026 0.179 -0.154 0.000 3.563 0.030
H72 #30 C4 #8 2.571 0.860 1.372 -0.512 0.000 3.633 0.027
H72 #30 C5 #9 2.787 0.280 0.574 -0.294 0.000 3.599 0.028
H72 #30 C9 #13 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028
H72 #30 H51 #24 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H72 #30 H53 #26 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H81 #31 P1 #1 4.282 -0.036 0.027 -0.063 0.000 4.182 0.037
H81 #31 N2 #4 2.843 0.184 0.441 -0.257 0.000 3.563 0.030
H81 #31 C4 #8 3.908 -0.023 0.011 -0.034 0.000 3.633 0.027
H81 #31 C9 #13 2.807 0.252 0.533 -0.281 0.000 3.599 0.028
H81 #31 C10 #14 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028
H81 #31 H71 #29 2.496 0.046 0.180 -0.134 0.000 2.970 0.022
H81 #31 H72 #30 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #32 N2 #4 3.445 -0.028 0.046 -0.074 0.000 3.563 0.030
H82 #32 H71 #29 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #32 H72 #30 2.421 0.091 0.254 -0.163 0.000 2.970 0.022
H83 #33 P1 #1 3.161 0.515 0.965 -0.450 0.000 4.182 0.037
H83 #33 N2 #4 2.783 0.261 0.556 -0.295 0.000 3.563 0.030
H83 #33 C4 #8 3.244 -0.002 0.112 -0.115 0.000 3.633 0.027
H83 #33 C9 #13 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H83 #33 H71 #29 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H83 #33 H72 #30 2.533 0.030 0.152 -0.122 0.000 2.970 0.022
H91 #34 P1 #1 3.243 0.358 0.739 -0.381 0.000 4.182 0.037
H91 #34 N1 #3 3.333 -0.023 0.069 -0.092 0.000 3.563 0.030
H91 #34 C4 #8 2.554 0.926 1.460 -0.534 0.000 3.633 0.027
H91 #34 C6 #10 3.192 0.002 0.124 -0.123 0.000 3.599 0.028
H91 #34 C7 #11 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028
H91 #34 H61 #27 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H92 #35 P1 #1 3.332 0.234 0.554 -0.321 0.000 4.182 0.037
H92 #35 C4 #8 3.001 0.089 0.279 -0.190 0.000 3.633 0.027
H92 #35 C7 #11 2.809 0.249 0.528 -0.280 0.000 3.599 0.028
H92 #35 C8 #12 2.744 0.349 0.675 -0.325 0.000 3.599 0.028
H92 #35 H81 #31 2.276 0.250 0.492 -0.242 0.000 2.970 0.022
H92 #35 H83 #33 2.883 -0.021 0.031 -0.052 0.000 2.970 0.022
H101 #36 N2 #4 2.818 0.214 0.486 -0.272 0.000 3.563 0.030
H101 #36 C7 #11 2.836 0.214 0.477 -0.263 0.000 3.599 0.028
H101 #36 C8 #12 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H101 #36 H71 #29 2.321 0.187 0.400 -0.213 0.000 2.970 0.022
H101 #36 H81 #31 2.708 -0.010 0.068 -0.079 0.000 2.970 0.022
H101 #36 H91 #34 3.051 -0.021 0.015 -0.036 0.000 2.970 0.022
H101 #36 H92 #35 2.504 0.042 0.173 -0.131 0.000 2.970 0.022
H102 #37 N2 #4 3.420 -0.028 0.050 -0.078 0.000 3.563 0.030
H102 #37 H91 #34 2.410 0.099 0.267 -0.168 0.000 2.970 0.022
H102 #37 H92 #35 2.518 0.036 0.162 -0.126 0.000 2.970 0.022
H103 #38 N2 #4 2.701 0.402 0.760 -0.358 0.000 3.563 0.030
H103 #38 C4 #8 3.763 -0.026 0.017 -0.044 0.000 3.633 0.027
H103 #38 C6 #10 3.540 -0.028 0.035 -0.063 0.000 3.599 0.028
H103 #38 C7 #11 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028
H103 #38 H71 #29 2.915 -0.021 0.027 -0.049 0.000 2.970 0.022
H103 #38 H91 #34 2.513 0.038 0.166 -0.128 0.000 2.970 0.022
H103 #38 H92 #35 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H1 #39 P1 #1 4.437 -0.033 0.017 -0.050 0.000 4.182 0.037
H1 #39 N2 #4 2.814 0.220 0.495 -0.275 0.000 3.563 0.030
H1 #39 C4 #8 2.846 0.230 0.498 -0.267 0.000 3.633 0.027
H1 #39 C5 #9 2.734 0.367 0.700 -0.333 0.000 3.599 0.028
H1 #39 C7 #11 3.778 -0.026 0.015 -0.041 0.000 3.599 0.028
H1 #39 C9 #13 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028
H1 #39 C10 #14 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H1 #39 H52 #25 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022
H1 #39 H53 #26 2.552 0.024 0.139 -0.116 0.000 2.970 0.022
H1 #39 H103 #38 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,3-DIMETHYL-1-PHENYL-5-THIOPYRAZOLONE 981051409
New Structure Name/Conformational Index: DARXID
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C N1 #2 NC=S N2 #3 NC=C C1 #4 C=SN
C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR
C11 #9 CB C21 #10 CB C31 #11 CB C41 #12 CB
C51 #13 CB C61 #14 CB H2 #15 HC H14 #16 HC
H24 #17 HC H34 #18 HC H15 #19 HC H25 #20 HC
H35 #21 HC H21 #22 HC H31 #23 HC H41 #24 HC
H51 #25 HC H61 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 N1 #2 10 N2 #3 40 C1 #4 3
C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1
C11 #9 37 C21 #10 37 C31 #11 37 C41 #12 37
C51 #13 37 C61 #14 37 H2 #15 5 H14 #16 5
H24 #17 5 H34 #18 5 H15 #19 5 H25 #20 5
H35 #21 5 H21 #22 5 H31 #23 5 H41 #24 5
H51 #25 5 H61 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C11 #9 0.000 C21 #10 0.000 C31 #11 0.000 C41 #12 0.000
C51 #13 0.000 C61 #14 0.000 H2 #15 0.000 H14 #16 0.000
H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H21 #22 0.000 H31 #23 0.000 H41 #24 0.000
H51 #25 0.000 H61 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 N1 #2 -0.157 N2 #3 -0.489 C1 #4 0.426
C2 #5 -0.136 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.369
C11 #9 0.117 C21 #10 -0.150 C31 #11 -0.150 C41 #12 -0.150
C51 #13 -0.150 C61 #14 -0.150 H2 #15 0.150 H14 #16 0.000
H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H21 #22 0.150 H31 #23 0.150 H41 #24 0.150
H51 #25 0.150 H61 #26 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.08695
Bond Stretching 3.65706
Angle Bending 15.21507
Out-of-Plane Bending -1.36200
Stretch-Bend -0.18697
Bond Torsion
Rotatable Bonds 7.48124
Ring Bonds 6.80545
Total Torsion 14.28669
Nonbonded
vdW Repulsion 55.25998
vdW Attraction -29.39897
Net vdW 25.86100
Electrostatic 8.61610
RMS gradient = 2.35E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 16 3 0 1.672 1.665 0.007 0.014 4.735
N1 #2 N2 #3 10 40 0 1.432 1.382 0.050 0.620 3.841
N1 #2 C1 #4 10 3 0 1.413 1.369 0.044 0.746 5.829
N1 #2 C11 #9 10 37 0 1.424 1.395 0.029 0.319 5.482
N2 #3 C3 #6 40 2 0 1.394 1.370 0.024 0.248 6.110
N2 #3 C5 #8 40 1 0 1.470 1.446 0.024 0.197 4.922
C1 #4 C2 #5 3 2 1 1.487 1.468 0.019 0.115 4.565
C2 #5 C3 #6 2 2 0 1.338 1.333 0.005 0.016 9.505
C2 #5 H2 #15 2 5 0 1.076 1.083 -0.007 0.020 5.170
C3 #6 C4 #7 2 1 0 1.492 1.482 0.010 0.030 4.539
C4 #7 H14 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #7 H24 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #7 H34 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #8 H15 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #8 H25 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #8 H35 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #9 C21 #10 37 37 0 1.404 1.374 0.030 0.345 5.573
C11 #9 C61 #14 37 37 0 1.400 1.374 0.026 0.258 5.573
C21 #10 C31 #11 37 37 0 1.398 1.374 0.024 0.220 5.573
C21 #10 H21 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C31 #11 C41 #12 37 37 0 1.392 1.374 0.018 0.120 5.573
C31 #11 H31 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
C41 #12 C51 #13 37 37 0 1.392 1.374 0.018 0.128 5.573
C41 #12 H41 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C51 #13 C61 #14 37 37 0 1.399 1.374 0.025 0.238 5.573
C51 #13 H51 #25 37 5 0 1.087 1.084 0.003 0.004 5.306
C61 #14 H61 #26 37 5 0 1.086 1.084 0.002 0.001 5.306
TOTAL BOND STRAIN ENERGY = 3.6571
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #2 C1 40 10 3 0 108.126 113.680 -5.554 0.854 1.216
N2 N1 #2 C11 40 10 37 0 119.154 112.412 6.742 1.170 1.232
C1 N1 #2 C11 3 10 37 0 126.688 118.596 8.092 1.385 1.023
N1 N2 #3 C3 10 40 2 0 106.257 117.260 -11.003 3.264 1.142
N1 N2 #3 C5 10 40 1 0 114.018 111.320 2.698 0.193 1.232
C3 N2 #3 C5 2 40 1 0 119.174 118.873 0.301 0.002 0.998
S1 C1 #4 N1 16 3 10 0 130.811 123.150 7.661 1.224 1.005
S1 C1 #4 C2 16 3 2 1 122.817 124.850 -2.033 0.081 0.881
N1 C1 #4 C2 10 3 2 1 106.314 111.721 -5.407 0.693 1.042
C1 C2 #5 C3 3 2 2 1 106.298 111.297 -4.999 0.309 0.545
C1 C2 #5 H2 3 2 5 1 125.089 117.291 7.798 0.614 0.487
C3 C2 #5 H2 2 2 5 0 128.608 121.004 7.604 0.642 0.535
N2 C3 #6 C2 40 2 2 0 112.949 126.830 -13.881 3.582 0.773
N2 C3 #6 C4 40 2 1 0 121.955 118.515 3.440 0.249 0.982
C2 C3 #6 C4 2 2 1 0 125.096 122.141 2.955 0.126 0.672
C3 C4 #7 H14 2 1 5 0 110.395 110.292 0.103 0.000 0.632
C3 C4 #7 H24 2 1 5 0 110.805 110.292 0.513 0.004 0.632
C3 C4 #7 H34 2 1 5 0 111.494 110.292 1.202 0.020 0.632
H14 C4 #7 H24 5 1 5 0 108.589 108.836 -0.247 0.001 0.516
H14 C4 #7 H34 5 1 5 0 107.710 108.836 -1.126 0.014 0.516
H24 C4 #7 H34 5 1 5 0 107.726 108.836 -1.110 0.014 0.516
N2 C5 #8 H15 40 1 5 0 110.306 109.870 0.436 0.003 0.719
N2 C5 #8 H25 40 1 5 0 111.876 109.870 2.006 0.063 0.719
N2 C5 #8 H35 40 1 5 0 110.775 109.870 0.905 0.013 0.719
H15 C5 #8 H25 5 1 5 0 106.922 108.836 -1.914 0.042 0.516
H15 C5 #8 H35 5 1 5 0 108.613 108.836 -0.223 0.001 0.516
H25 C5 #8 H35 5 1 5 0 108.210 108.836 -0.626 0.004 0.516
N1 C11 #9 C21 10 37 37 0 120.711 117.918 2.793 0.172 1.025
N1 C11 #9 C61 10 37 37 0 121.184 117.918 3.266 0.234 1.025
C21 C11 #9 C61 37 37 37 0 118.078 119.977 -1.899 0.054 0.669
C11 C21 #10 C31 37 37 37 0 121.094 119.977 1.117 0.018 0.669
C11 C21 #10 H21 37 37 5 0 120.326 120.571 -0.245 0.001 0.563
C31 C21 #10 H21 37 37 5 0 118.551 120.571 -2.020 0.051 0.563
C21 C31 #11 C41 37 37 37 0 119.980 119.977 0.003 0.000 0.669
C21 C31 #11 H31 37 37 5 0 119.917 120.571 -0.654 0.005 0.563
C41 C31 #11 H31 37 37 5 0 120.102 120.571 -0.469 0.003 0.563
C31 C41 #12 C51 37 37 37 0 119.724 119.977 -0.253 0.001 0.669
C31 C41 #12 H41 37 37 5 0 120.173 120.571 -0.398 0.002 0.563
C51 C41 #12 H41 37 37 5 0 120.104 120.571 -0.467 0.003 0.563
C41 C51 #13 C61 37 37 37 0 120.183 119.977 0.206 0.001 0.669
C41 C51 #13 H51 37 37 5 0 120.062 120.571 -0.509 0.003 0.563
C61 C51 #13 H51 37 37 5 0 119.754 120.571 -0.817 0.008 0.563
C11 C61 #14 C51 37 37 37 0 120.932 119.977 0.955 0.013 0.669
C11 C61 #14 H61 37 37 5 0 120.969 120.571 0.398 0.002 0.563
C51 C61 #14 H61 37 37 5 0 118.060 120.571 -2.511 0.079 0.563
TOTAL ANGLE STRAIN ENERGY = 15.2151
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #2 C1 40 10 3 0 108.126 -5.554 0.050 -0.208 0.300
C1 N1 #2 N2 3 10 40 0 108.126 -5.554 0.044 -0.184 0.300
N2 N1 #2 C11 40 10 37 0 119.154 6.742 0.050 0.253 0.300
C11 N1 #2 N2 37 10 40 0 119.154 6.742 0.029 0.149 0.300
C1 N1 #2 C11 3 10 37 0 126.688 8.092 0.044 0.269 0.300
C11 N1 #2 C1 37 10 3 0 126.688 8.092 0.029 0.179 0.300
N1 N2 #3 C3 10 40 2 0 106.257 -11.003 0.050 -0.413 0.300
C3 N2 #3 N1 2 40 10 0 106.257 -11.003 0.024 -0.202 0.300
N1 N2 #3 C5 10 40 1 0 114.018 2.698 0.050 0.101 0.300
C5 N2 #3 N1 1 40 10 0 114.018 2.698 0.024 0.049 0.300
C3 N2 #3 C5 2 40 1 0 119.174 0.301 0.024 0.006 0.300
C5 N2 #3 C3 1 40 2 0 119.174 0.301 0.024 0.005 0.300
S1 C1 #4 N1 16 3 10 0 130.811 7.661 0.007 0.063 0.500
N1 C1 #4 S1 10 3 16 0 130.811 7.661 0.044 0.254 0.300
S1 C1 #4 C2 16 3 2 1 122.817 -2.033 0.007 -0.017 0.500
C2 C1 #4 S1 2 3 16 1 122.817 -2.033 0.019 -0.029 0.300
N1 C1 #4 C2 10 3 2 1 106.314 -5.407 0.044 -0.359 0.600
C2 C1 #4 N1 2 3 10 1 106.314 -5.407 0.019 -0.077 0.298
C1 C2 #5 C3 3 2 2 2 106.298 -4.999 0.019 -0.027 0.112
C3 C2 #5 C1 2 2 3 2 106.298 -4.999 0.005 -0.010 0.155
C1 C2 #5 H2 3 2 5 1 125.089 7.798 0.019 0.098 0.264
H2 C2 #5 C1 5 2 3 1 125.089 7.798 -0.007 -0.022 0.156
C3 C2 #5 H2 2 2 5 0 128.608 7.604 0.005 0.019 0.207
H2 C2 #5 C3 5 2 2 0 128.608 7.604 -0.007 -0.022 0.157
N2 C3 #6 C2 40 2 2 0 112.949 -13.881 0.024 -0.331 0.390
C2 C3 #6 N2 2 2 40 0 112.949 -13.881 0.005 -0.050 0.289
N2 C3 #6 C4 40 2 1 0 121.955 3.440 0.024 0.063 0.300
C4 C3 #6 N2 1 2 40 0 121.955 3.440 0.010 0.025 0.300
C2 C3 #6 C4 2 2 1 0 125.096 2.955 0.005 0.008 0.207
C4 C3 #6 C2 1 2 2 0 125.096 2.955 0.010 0.015 0.203
C3 C4 #7 H14 2 1 5 0 110.395 0.103 0.010 0.001 0.234
H14 C4 #7 C3 5 1 2 0 110.395 0.103 0.002 0.000 0.088
C3 C4 #7 H24 2 1 5 0 110.805 0.513 0.010 0.003 0.234
H24 C4 #7 C3 5 1 2 0 110.805 0.513 0.001 0.000 0.088
C3 C4 #7 H34 2 1 5 0 111.494 1.202 0.010 0.007 0.234
H34 C4 #7 C3 5 1 2 0 111.494 1.202 0.002 0.001 0.088
H14 C4 #7 H24 5 1 5 0 108.589 -0.247 0.002 0.000 0.115
H24 C4 #7 H14 5 1 5 0 108.589 -0.247 0.001 0.000 0.115
H14 C4 #7 H34 5 1 5 0 107.710 -1.126 0.002 -0.001 0.115
H34 C4 #7 H14 5 1 5 0 107.710 -1.126 0.002 -0.001 0.115
H24 C4 #7 H34 5 1 5 0 107.726 -1.110 0.001 0.000 0.115
H34 C4 #7 H24 5 1 5 0 107.726 -1.110 0.002 -0.001 0.115
N2 C5 #8 H15 40 1 5 0 110.306 0.436 0.024 0.009 0.335
H15 C5 #8 N2 5 1 40 0 110.306 0.436 0.002 0.000 0.023
N2 C5 #8 H25 40 1 5 0 111.876 2.006 0.024 0.041 0.335
H25 C5 #8 N2 5 1 40 0 111.876 2.006 0.001 0.000 0.023
N2 C5 #8 H35 40 1 5 0 110.775 0.905 0.024 0.018 0.335
H35 C5 #8 N2 5 1 40 0 110.775 0.905 0.003 0.000 0.023
H15 C5 #8 H25 5 1 5 0 106.922 -1.914 0.002 -0.001 0.115
H25 C5 #8 H15 5 1 5 0 106.922 -1.914 0.001 -0.001 0.115
H15 C5 #8 H35 5 1 5 0 108.613 -0.223 0.002 0.000 0.115
H35 C5 #8 H15 5 1 5 0 108.613 -0.223 0.003 0.000 0.115
H25 C5 #8 H35 5 1 5 0 108.210 -0.626 0.001 0.000 0.115
H35 C5 #8 H25 5 1 5 0 108.210 -0.626 0.003 -0.001 0.115
N1 C11 #9 C21 10 37 37 0 120.711 2.793 0.029 0.062 0.300
C21 C11 #9 N1 37 37 10 0 120.711 2.793 0.030 0.064 0.300
N1 C11 #9 C61 10 37 37 0 121.184 3.266 0.029 0.072 0.300
C61 C11 #9 N1 37 37 10 0 121.184 3.266 0.026 0.064 0.300
C21 C11 #9 C61 37 37 37 0 118.078 -1.899 0.030 0.059 -0.411
C61 C11 #9 C21 37 37 37 0 118.078 -1.899 0.026 0.051 -0.411
C11 C21 #10 C31 37 37 37 0 121.094 1.117 0.030 -0.035 -0.411
C31 C21 #10 C11 37 37 37 0 121.094 1.117 0.024 -0.028 -0.411
C11 C21 #10 H21 37 37 5 0 120.326 -0.245 0.030 -0.005 0.250
H21 C21 #10 C11 5 37 37 0 120.326 -0.245 0.003 -0.001 0.279
C31 C21 #10 H21 37 37 5 0 118.551 -2.020 0.024 -0.030 0.250
H21 C21 #10 C31 5 37 37 0 118.551 -2.020 0.003 -0.004 0.279
C21 C31 #11 C41 37 37 37 0 119.980 0.003 0.024 0.000 -0.411
C41 C31 #11 C21 37 37 37 0 119.980 0.003 0.018 0.000 -0.411
C21 C31 #11 H31 37 37 5 0 119.917 -0.654 0.024 -0.010 0.250
H31 C31 #11 C21 5 37 37 0 119.917 -0.654 0.003 -0.001 0.279
C41 C31 #11 H31 37 37 5 0 120.102 -0.469 0.018 -0.005 0.250
H31 C31 #11 C41 5 37 37 0 120.102 -0.469 0.003 -0.001 0.279
C31 C41 #12 C51 37 37 37 0 119.724 -0.253 0.018 0.005 -0.411
C51 C41 #12 C31 37 37 37 0 119.724 -0.253 0.018 0.005 -0.411
C31 C41 #12 H41 37 37 5 0 120.173 -0.398 0.018 -0.004 0.250
H41 C41 #12 C31 5 37 37 0 120.173 -0.398 0.003 -0.001 0.279
C51 C41 #12 H41 37 37 5 0 120.104 -0.467 0.018 -0.005 0.250
H41 C41 #12 C51 5 37 37 0 120.104 -0.467 0.003 -0.001 0.279
C41 C51 #13 C61 37 37 37 0 120.183 0.206 0.018 -0.004 -0.411
C61 C51 #13 C41 37 37 37 0 120.183 0.206 0.025 -0.005 -0.411
C41 C51 #13 H51 37 37 5 0 120.062 -0.509 0.018 -0.006 0.250
H51 C51 #13 C41 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279
C61 C51 #13 H51 37 37 5 0 119.754 -0.817 0.025 -0.013 0.250
H51 C51 #13 C61 5 37 37 0 119.754 -0.817 0.003 -0.002 0.279
C11 C61 #14 C51 37 37 37 0 120.932 0.955 0.026 -0.026 -0.411
C51 C61 #14 C11 37 37 37 0 120.932 0.955 0.025 -0.025 -0.411
C11 C61 #14 H61 37 37 5 0 120.969 0.398 0.026 0.007 0.250
H61 C61 #14 C11 5 37 37 0 120.969 0.398 0.002 0.001 0.279
C51 C61 #14 H61 37 37 5 0 118.060 -2.511 0.025 -0.039 0.250
H61 C61 #14 C51 5 37 37 0 118.060 -2.511 0.002 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1870
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 C11 #9 40 10 3 37 22.099 -0.214 -0.020
N2 N1 C11 C1 #4 40 10 37 3 -24.167 -0.256 -0.020
C1 N1 C11 N2 #3 3 10 37 40 26.479 -0.307 -0.020
N1 N2 C3 C5 #8 10 40 2 1 41.663 -0.190 -0.005
N1 N2 C5 C3 #6 10 40 1 2 -44.319 -0.215 -0.005
C3 N2 C5 N1 #2 2 40 1 10 46.961 -0.242 -0.005
S1 C1 N1 C2 #5 16 3 10 2 2.662 0.020 0.130
S1 C1 C2 N1 #2 16 3 2 10 -2.397 0.016 0.130
N1 C1 C2 S1 #1 10 3 2 16 2.099 0.013 0.130
C1 C2 C3 H2 #15 3 2 2 5 0.690 0.000 0.012
C1 C2 H2 C3 #6 3 2 5 2 -0.809 0.000 0.012
C3 C2 H2 C1 #4 2 2 5 3 0.847 0.000 0.012
N2 C3 C2 C4 #7 40 2 2 1 0.307 0.000 0.020
N2 C3 C4 C2 #5 40 2 1 2 -0.333 0.000 0.020
C2 C3 C4 N2 #3 2 2 1 40 0.346 0.000 0.020
N1 C11 C21 C61 #14 10 37 37 37 1.661 0.002 0.035
N1 C11 C61 C21 #10 10 37 37 37 -1.669 0.002 0.035
C21 C11 C61 N1 #2 37 37 37 10 1.619 0.002 0.035
C11 C21 C31 H21 #22 37 37 37 5 1.726 0.001 0.015
C11 C21 H21 C31 #11 37 37 5 37 -1.712 0.001 0.015
C31 C21 H21 C11 #9 37 37 5 37 1.682 0.001 0.015
C21 C31 C41 H31 #23 37 37 37 5 0.387 0.000 0.015
C21 C31 H31 C41 #12 37 37 5 37 -0.387 0.000 0.015
C41 C31 H31 C21 #10 37 37 5 37 0.387 0.000 0.015
C31 C41 C51 H41 #24 37 37 37 5 0.000 0.000 0.015
C31 C41 H41 C51 #13 37 37 5 37 0.000 0.000 0.015
C51 C41 H41 C31 #11 37 37 5 37 0.000 0.000 0.015
C41 C51 C61 H51 #25 37 37 37 5 -0.279 0.000 0.015
C41 C51 H51 C61 #14 37 37 5 37 0.279 0.000 0.015
C61 C51 H51 C41 #12 37 37 5 37 -0.278 0.000 0.015
C11 C61 C51 H61 #26 37 37 37 5 1.973 0.001 0.015
C11 C61 H61 C51 #13 37 37 5 37 -1.974 0.001 0.015
C51 C61 H61 C11 #9 37 37 5 37 1.918 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.3620
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 N1 #2 N2 16 3 10 40 0 -174.808 0.049 0.000 6.000 0.000
S1 C1 #4 N1 #2 C11 16 3 10 37 0 -22.787 0.900 0.000 6.000 0.000
S1 C1 #4 C2 #5 C3 16 3 2 2 1 175.714 0.014 0.000 2.500 0.000
S1 C1 #4 C2 #5 H2 16 3 2 5 1 -3.443 0.009 0.000 2.500 0.000
N1 N2 #3 C3 #6 C2 10 40 2 2 0 1.040 0.001 0.000 3.700 0.000
N1 N2 #3 C3 #6 C4 10 40 2 1 0 -178.598 0.002 0.000 3.700 0.000
N1 N2 #3 C5 #8 H15 10 40 1 5 0 -172.391 0.010 0.000 0.000 0.250
N1 N2 #3 C5 #8 H25 10 40 1 5 0 -53.509 0.007 0.000 0.000 0.250
N1 N2 #3 C5 #8 H35 10 40 1 5 0 67.320 0.009 0.000 0.000 0.250
N1 C1 #4 C2 #5 C3 10 3 2 2 1 -1.789 0.476 0.095 1.583 0.380
N1 C1 #4 C2 #5 H2 10 3 2 5 1 179.054 0.001 0.000 1.395 0.227
N1 C11 #9 C21 #10 C31 10 37 37 37 0 -179.171 0.001 0.000 7.000 0.000
N1 C11 #9 C21 #10 H21 10 37 37 5 0 2.828 0.017 0.000 7.000 0.000
N1 C11 #9 C61 #14 C51 10 37 37 37 0 179.069 0.002 0.000 7.000 0.000
N1 C11 #9 C61 #14 H61 10 37 37 5 0 1.371 0.004 0.000 7.000 0.000
N2 N1 #2 C1 #4 C2 40 10 3 2 2 2.419 0.011 0.000 6.000 0.000
N2 N1 #2 C11 #9 C21 40 10 37 37 0 19.875 0.693 0.000 6.000 0.000
N2 N1 #2 C11 #9 C61 40 10 37 37 0 -158.184 0.829 0.000 6.000 0.000
N2 C3 #6 C2 #5 C1 40 2 2 3 0 0.455 0.001 0.000 12.000 0.000
N2 C3 #6 C2 #5 H2 40 2 2 5 0 179.572 0.001 0.000 12.000 0.000
N2 C3 #6 C4 #7 H14 40 2 1 5 0 -54.245 0.000 0.000 0.000 0.000
N2 C3 #6 C4 #7 H24 40 2 1 5 0 66.092 0.000 0.000 0.000 0.000
N2 C3 #6 C4 #7 H34 40 2 1 5 0 -173.928 0.000 0.000 0.000 0.000
C1 N1 #2 N2 #3 C3 3 10 40 2 0 -2.167 0.000 0.000 0.000 0.000
C1 N1 #2 N2 #3 C5 3 10 40 1 0 -135.468 0.000 0.000 0.000 0.000
C1 N1 #2 C11 #9 C21 3 10 37 37 0 -129.426 3.580 0.000 6.000 0.000
C1 N1 #2 C11 #9 C61 3 10 37 37 0 52.516 3.778 0.000 6.000 0.000
C1 C2 #5 C3 #6 C4 3 2 2 1 0 -179.921 0.000 0.000 12.000 0.000
C2 C1 #4 N1 #2 C11 2 3 10 37 2 154.440 1.117 0.000 6.000 0.000
C2 C3 #6 N2 #3 C5 2 2 40 1 0 131.459 2.078 0.000 3.700 0.000
C2 C3 #6 C4 #7 H14 2 2 1 5 0 126.163 -0.686 0.501 -0.410 -0.535
C2 C3 #6 C4 #7 H24 2 2 1 5 0 -113.500 -0.714 0.501 -0.410 -0.535
C2 C3 #6 C4 #7 H34 2 2 1 5 0 6.479 -0.026 0.501 -0.410 -0.535
C3 N2 #3 N1 #2 C11 2 40 10 37 0 -156.650 0.000 0.000 0.000 0.000
C3 N2 #3 C5 #8 H15 2 40 1 5 0 60.755 0.000 0.000 0.000 0.250
C3 N2 #3 C5 #8 H25 2 40 1 5 0 179.637 0.000 0.000 0.000 0.250
C3 N2 #3 C5 #8 H35 2 40 1 5 0 -59.534 0.000 0.000 0.000 0.250
C4 C3 #6 N2 #3 C5 1 2 40 1 0 -48.179 2.055 0.000 3.700 0.000
C4 C3 #6 C2 #5 H2 1 2 2 5 0 -0.803 0.002 0.000 12.000 0.000
C5 N2 #3 N1 #2 C11 1 40 10 37 0 70.049 0.000 0.000 0.000 0.000
C11 C21 #10 C31 #11 C41 37 37 37 37 0 0.495 0.001 0.000 7.000 0.000
C11 C21 #10 C31 #11 H31 37 37 37 5 0 -179.059 0.002 0.000 7.000 0.000
C11 C61 #14 C51 #13 C41 37 37 37 37 0 -0.313 0.000 0.000 7.000 0.000
C11 C61 #14 C51 #13 H51 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000
C21 C11 #9 C61 #14 C51 37 37 37 37 0 0.961 0.002 0.000 7.000 0.000
C21 C11 #9 C61 #14 H61 37 37 37 5 0 -176.737 0.023 0.000 7.000 0.000
C21 C31 #11 C41 #12 C51 37 37 37 37 0 0.182 0.000 0.000 7.000 0.000
C21 C31 #11 C41 #12 H41 37 37 37 5 0 -179.875 0.000 0.000 7.000 0.000
C31 C21 #10 C11 #9 C61 37 37 37 37 0 -1.054 0.002 0.000 7.000 0.000
C31 C41 #12 C51 #13 C61 37 37 37 37 0 -0.272 0.000 0.000 7.000 0.000
C31 C41 #12 C51 #13 H51 37 37 37 5 0 179.405 0.001 0.000 7.000 0.000
C41 C31 #11 C21 #10 H21 37 37 37 5 0 178.530 0.005 0.000 7.000 0.000
C41 C51 #13 C61 #14 H61 37 37 37 5 0 177.450 0.014 0.000 7.000 0.000
C51 C41 #12 C31 #11 H31 37 37 37 5 0 179.735 0.000 0.000 7.000 0.000
C61 C11 #9 C21 #10 H21 37 37 37 5 0 -179.054 0.002 0.000 7.000 0.000
C61 C51 #13 C41 #12 H41 37 37 37 5 0 179.785 0.000 0.000 7.000 0.000
H21 C21 #10 C31 #11 H31 5 37 37 5 0 -1.023 0.002 0.000 7.000 0.000
H31 C31 #11 C41 #12 H41 5 37 37 5 0 -0.322 0.000 0.000 7.000 0.000
H41 C41 #12 C51 #13 H51 5 37 37 5 0 -0.538 0.001 0.000 7.000 0.000
H51 C51 #13 C61 #14 H61 5 37 37 5 0 -2.228 0.011 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 14.2867
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
41.958 25.861 55.260 -29.399 8.616 7.481
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #3 S1 #1 3.948 -0.044 0.408 -0.452 11.577 4.358 0.119
C3 #6 S1 #1 3.858 0.105 0.760 -0.656 0.925 4.459 0.128
C4 #7 S1 #1 5.245 -0.061 0.011 -0.071 -3.294 4.372 0.118
C4 #7 N1 #2 3.695 -0.059 0.145 -0.204 -1.443 3.914 0.070
C4 #7 C1 #4 3.720 -0.055 0.150 -0.204 3.886 3.961 0.068
C5 #8 S1 #1 5.085 -0.071 0.016 -0.088 -9.071 4.372 0.118
C5 #8 C1 #4 3.504 0.009 0.310 -0.301 11.008 3.961 0.068
C5 #8 C2 #5 3.492 0.080 0.444 -0.364 -3.520 4.075 0.067
C5 #8 C4 #7 3.082 0.577 1.242 -0.665 4.057 3.938 0.068
C11 #9 S1 #1 3.392 1.644 3.147 -1.503 -3.217 4.459 0.128
C11 #9 C2 #5 3.671 0.029 0.351 -0.323 -1.062 4.193 0.068
C11 #9 C3 #6 3.567 0.103 0.491 -0.388 -0.308 4.193 0.068
C11 #9 C5 #8 3.103 0.843 1.620 -0.777 3.411 4.075 0.067
C21 #10 S1 #1 4.625 -0.121 0.080 -0.201 4.049 4.459 0.128
C21 #10 N2 #3 2.871 2.121 3.386 -1.264 6.256 4.055 0.068
C21 #10 C1 #4 3.660 -0.007 0.271 -0.278 -4.286 4.095 0.067
C21 #10 C2 #5 4.523 -0.057 0.025 -0.082 1.477 4.193 0.068
C21 #10 C3 #6 4.107 -0.067 0.088 -0.155 0.458 4.193 0.068
C21 #10 C5 #8 3.316 0.291 0.799 -0.508 -5.463 4.075 0.067
C31 #11 N1 #2 3.743 -0.043 0.186 -0.229 1.546 4.055 0.068
C31 #11 N2 #3 4.257 -0.063 0.036 -0.099 5.657 4.055 0.068
C31 #11 C5 #8 4.529 -0.050 0.017 -0.067 -4.015 4.075 0.067
C41 #12 N1 #2 4.243 -0.063 0.038 -0.101 1.822 4.055 0.068
C41 #12 C11 #9 2.819 3.645 5.400 -1.755 -1.524 4.193 0.068
C51 #13 S1 #1 4.593 -0.123 0.087 -0.211 4.077 4.459 0.128
C51 #13 N1 #2 3.743 -0.043 0.186 -0.229 1.546 4.055 0.068
C51 #13 C1 #4 4.515 -0.052 0.019 -0.070 -4.644 4.095 0.067
C51 #13 C21 #10 2.780 4.162 6.075 -1.913 1.980 4.193 0.068
C61 #14 S1 #1 3.387 1.681 3.199 -1.518 5.508 4.459 0.128
C61 #14 N2 #3 3.726 -0.040 0.196 -0.236 4.839 4.055 0.068
C61 #14 C1 #4 3.167 0.682 1.391 -0.709 -4.943 4.095 0.067
C61 #14 C2 #5 4.553 -0.056 0.023 -0.079 1.467 4.193 0.068
C61 #14 C3 #6 4.720 -0.048 0.015 -0.062 0.399 4.193 0.068
C61 #14 C5 #8 4.222 -0.063 0.042 -0.105 -4.304 4.075 0.067
C61 #14 C31 #11 2.786 4.089 5.980 -1.891 1.976 4.193 0.068
H2 #15 S1 #1 3.057 0.764 1.320 -0.557 -4.569 4.159 0.038
H2 #15 N1 #2 3.356 -0.025 0.063 -0.088 -1.722 3.563 0.030
H2 #15 N2 #3 3.321 -0.022 0.072 -0.094 -5.420 3.563 0.030
H2 #15 C4 #7 2.892 0.154 0.387 -0.232 1.755 3.599 0.028
H14 #16 N2 #3 2.802 0.234 0.517 -0.282 0.000 3.563 0.030
H14 #16 C2 #5 3.249 0.030 0.164 -0.134 0.000 3.793 0.025
H14 #16 C5 #8 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H24 #17 N2 #3 2.885 0.143 0.377 -0.234 0.000 3.563 0.030
H24 #17 C2 #5 3.187 0.053 0.205 -0.152 0.000 3.793 0.025
H24 #17 C5 #8 2.917 0.132 0.352 -0.220 0.000 3.599 0.028
H34 #18 N2 #3 3.429 -0.028 0.048 -0.076 0.000 3.563 0.030
H34 #18 C2 #5 2.666 0.831 1.310 -0.479 0.000 3.793 0.025
H34 #18 H2 #15 2.612 0.006 0.106 -0.099 0.000 2.970 0.022
H15 #19 N1 #2 3.369 -0.025 0.060 -0.086 0.000 3.563 0.030
H15 #19 C2 #5 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025
H15 #19 C3 #6 2.778 0.517 0.886 -0.369 0.000 3.793 0.025
H15 #19 C4 #7 2.836 0.214 0.477 -0.263 0.000 3.599 0.028
H15 #19 C11 #9 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025
H15 #19 C21 #10 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025
H15 #19 H14 #16 2.847 -0.020 0.037 -0.057 0.000 2.970 0.022
H15 #19 H24 #17 2.508 0.041 0.170 -0.130 0.000 2.970 0.022
H25 #20 N1 #2 2.686 0.432 0.802 -0.370 0.000 3.563 0.030
H25 #20 C3 #6 3.395 -0.004 0.098 -0.101 0.000 3.793 0.025
H25 #20 C11 #9 2.820 0.428 0.763 -0.335 0.000 3.793 0.025
H25 #20 C21 #10 2.784 0.503 0.866 -0.363 0.000 3.793 0.025
H25 #20 C31 #11 3.788 -0.025 0.025 -0.050 0.000 3.793 0.025
H25 #20 C61 #14 3.831 -0.024 0.022 -0.046 0.000 3.793 0.025
H35 #21 N1 #2 2.773 0.276 0.578 -0.302 0.000 3.563 0.030
H35 #21 C1 #4 3.615 -0.027 0.029 -0.057 0.000 3.633 0.027
H35 #21 C2 #5 3.586 -0.021 0.050 -0.071 0.000 3.793 0.025
H35 #21 C3 #6 2.777 0.519 0.889 -0.369 0.000 3.793 0.025
H35 #21 C4 #7 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028
H35 #21 C11 #9 3.590 -0.021 0.049 -0.070 0.000 3.793 0.025
H35 #21 H24 #17 2.967 -0.022 0.022 -0.043 0.000 2.970 0.022
H21 #22 N1 #2 2.696 0.411 0.773 -0.362 -2.136 3.563 0.030
H21 #22 N2 #3 2.557 0.796 1.303 -0.507 -9.345 3.563 0.030
H21 #22 C1 #4 3.876 -0.024 0.012 -0.036 5.400 3.633 0.027
H21 #22 C3 #6 3.728 -0.024 0.031 -0.055 -0.504 3.793 0.025
H21 #22 C5 #8 3.003 0.072 0.253 -0.182 6.021 3.599 0.028
H21 #22 C41 #12 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H21 #22 C51 #13 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025
H21 #22 C61 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H21 #22 H25 #20 2.618 0.005 0.103 -0.098 0.000 2.970 0.022
H31 #23 C11 #9 3.421 -0.007 0.089 -0.096 1.259 3.793 0.025
H31 #23 C51 #13 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H31 #23 C61 #14 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H31 #23 H21 #22 2.460 0.066 0.212 -0.147 2.233 2.970 0.022
H41 #24 C11 #9 3.905 -0.024 0.017 -0.041 1.473 3.793 0.025
H41 #24 C21 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H41 #24 C61 #14 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H41 #24 H31 #23 2.483 0.053 0.191 -0.138 2.212 2.970 0.022
H51 #25 C11 #9 3.415 -0.006 0.091 -0.097 1.261 3.793 0.025
H51 #25 C21 #10 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025
H51 #25 C31 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H51 #25 H41 #24 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H61 #26 S1 #1 2.894 1.434 2.225 -0.790 -6.430 4.159 0.038
H61 #26 N1 #2 2.712 0.380 0.729 -0.349 -2.124 3.563 0.030
H61 #26 C1 #4 3.031 0.071 0.249 -0.178 6.881 3.633 0.027
H61 #26 C21 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H61 #26 C31 #11 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025
H61 #26 C41 #12 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025
H61 #26 H51 #25 2.450 0.072 0.222 -0.151 2.242 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-ETHYL-4-HYDROXY-1,2,3(4H)-BENZOTRIAZINE 981051409
New Structure Name/Conformational Index: DARZEB
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=N N2 #2 N=N N3 #3 NN=N C4 #4 CR
C41 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB
C8 #9 CB C81 #10 CB C31 #11 CR C32 #12 CR
O4 #13 OR H31 #14 HC H32 #15 HC H33 #16 HC
H34 #17 HC H35 #18 HC H41 #19 HC H42 #20 HOR
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 1
C41 #5 37 C5 #6 37 C6 #7 37 C7 #8 37
C8 #9 37 C81 #10 37 C31 #11 1 C32 #12 1
O4 #13 6 H31 #14 5 H32 #15 5 H33 #16 5
H34 #17 5 H35 #18 5 H41 #19 5 H42 #20 21
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C41 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C81 #10 0.000 C31 #11 0.000 C32 #12 0.000
O4 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 N2 #2 -0.062 N3 #3 -0.538 C4 #4 0.724
C41 #5 -0.143 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150
C8 #9 -0.150 C81 #10 0.179 C31 #11 0.300 C32 #12 0.000
O4 #13 -0.680 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.400
H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.51090
Bond Stretching 1.79228
Angle Bending 9.87118
Out-of-Plane Bending -0.80535
Stretch-Bend 0.49154
Bond Torsion
Rotatable Bonds -0.80607
Ring Bonds 2.41800
Total Torsion 1.61193
Nonbonded
vdW Repulsion 51.00584
vdW Attraction -25.13056
Net vdW 25.87528
Electrostatic -41.34777
RMS gradient = 3.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 9 9 0 1.253 1.243 0.010 0.055 7.256
N1 #1 C81 #10 9 37 1 1.406 1.393 0.013 0.061 5.529
N2 #2 N3 #3 9 10 0 1.372 1.347 0.025 0.198 4.480
N3 #3 C4 #4 10 1 0 1.448 1.436 0.012 0.044 4.664
N3 #3 C31 #11 10 1 0 1.461 1.436 0.025 0.192 4.664
C4 #4 C41 #5 1 37 0 1.488 1.486 0.002 0.001 4.957
C4 #4 O4 #13 1 6 0 1.413 1.418 -0.005 0.010 5.047
C4 #4 H41 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C41 #5 C5 #6 37 37 0 1.401 1.374 0.027 0.270 5.573
C41 #5 C81 #10 37 37 0 1.394 1.374 0.020 0.153 5.573
C5 #6 C6 #7 37 37 0 1.394 1.374 0.020 0.154 5.573
C5 #6 H5 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #7 C7 #8 37 37 0 1.394 1.374 0.020 0.154 5.573
C6 #7 H6 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #8 C8 #9 37 37 0 1.397 1.374 0.023 0.204 5.573
C7 #8 H7 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #9 C81 #10 37 37 0 1.398 1.374 0.024 0.228 5.573
C8 #9 H8 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
C31 #11 C32 #12 1 1 0 1.520 1.508 0.012 0.042 4.258
C31 #11 H31 #14 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #11 H32 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C32 #12 H33 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C32 #12 H34 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C32 #12 H35 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
O4 #13 H42 #20 6 21 0 0.974 0.972 0.002 0.002 7.794
TOTAL BOND STRAIN ENERGY = 1.7923
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C81 9 9 37 1 120.293 108.014 12.279 4.222 1.397
N1 N2 #2 N3 9 9 10 0 120.269 109.154 11.115 3.792 1.518
N2 N3 #3 C4 9 10 1 0 119.871 117.005 2.866 0.200 1.132
N2 N3 #3 C31 9 10 1 0 114.886 117.005 -2.119 0.113 1.132
C4 N3 #3 C31 1 10 1 0 118.912 117.909 1.003 0.024 1.117
N3 C4 #4 C41 10 1 37 0 110.275 110.423 -0.148 0.001 1.107
N3 C4 #4 O4 10 1 6 0 107.386 108.568 -1.182 0.044 1.432
N3 C4 #4 H41 10 1 5 0 109.681 107.646 2.035 0.066 0.740
C41 C4 #4 O4 37 1 6 0 109.352 107.978 1.374 0.036 0.878
C41 C4 #4 H41 37 1 5 0 110.290 109.491 0.799 0.009 0.627
O4 C4 #4 H41 6 1 5 0 109.807 108.577 1.230 0.026 0.781
C4 C41 #5 C5 1 37 37 0 123.319 120.419 2.900 0.145 0.803
C4 C41 #5 C81 1 37 37 0 115.891 120.419 -4.528 0.372 0.803
C5 C41 #5 C81 37 37 37 0 120.779 119.977 0.802 0.009 0.669
C41 C5 #6 C6 37 37 37 0 119.782 119.977 -0.195 0.001 0.669
C41 C5 #6 H5 37 37 5 0 120.328 120.571 -0.243 0.001 0.563
C6 C5 #6 H5 37 37 5 0 119.890 120.571 -0.681 0.006 0.563
C5 C6 #7 C7 37 37 37 0 119.905 119.977 -0.072 0.000 0.669
C5 C6 #7 H6 37 37 5 0 120.065 120.571 -0.506 0.003 0.563
C7 C6 #7 H6 37 37 5 0 120.030 120.571 -0.541 0.004 0.563
C6 C7 #8 C8 37 37 37 0 119.962 119.977 -0.015 0.000 0.669
C6 C7 #8 H7 37 37 5 0 120.095 120.571 -0.476 0.003 0.563
C8 C7 #8 H7 37 37 5 0 119.941 120.571 -0.630 0.005 0.563
C7 C8 #9 C81 37 37 37 0 120.660 119.977 0.683 0.007 0.669
C7 C8 #9 H8 37 37 5 0 119.783 120.571 -0.788 0.008 0.563
C81 C8 #9 H8 37 37 5 0 119.556 120.571 -1.015 0.013 0.563
N1 C81 #10 C41 9 37 37 1 121.798 121.003 0.795 0.013 0.974
N1 C81 #10 C8 9 37 37 1 119.258 121.003 -1.745 0.066 0.974
C41 C81 #10 C8 37 37 37 0 118.905 119.977 -1.072 0.017 0.669
N3 C31 #11 C32 10 1 1 0 112.979 109.960 3.019 0.205 1.050
N3 C31 #11 H31 10 1 5 0 108.211 107.646 0.565 0.005 0.740
N3 C31 #11 H32 10 1 5 0 108.786 107.646 1.140 0.021 0.740
C32 C31 #11 H31 1 1 5 0 108.219 110.549 -2.330 0.077 0.636
C32 C31 #11 H32 1 1 5 0 110.978 110.549 0.429 0.003 0.636
H31 C31 #11 H32 5 1 5 0 107.485 108.836 -1.351 0.021 0.516
C31 C32 #12 H33 1 1 5 0 110.934 110.549 0.385 0.002 0.636
C31 C32 #12 H34 1 1 5 0 110.192 110.549 -0.357 0.002 0.636
C31 C32 #12 H35 1 1 5 0 111.647 110.549 1.098 0.017 0.636
H33 C32 #12 H34 5 1 5 0 108.318 108.836 -0.518 0.003 0.516
H33 C32 #12 H35 5 1 5 0 107.936 108.836 -0.900 0.009 0.516
H34 C32 #12 H35 5 1 5 0 107.685 108.836 -1.151 0.015 0.516
C4 O4 #13 H42 1 6 21 0 102.496 106.503 -4.007 0.287 0.793
TOTAL ANGLE STRAIN ENERGY = 9.8712
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C81 9 9 37 2 120.293 12.279 0.010 0.096 0.300
C81 N1 #1 N2 37 9 9 2 120.293 12.279 0.013 0.116 0.300
N1 N2 #2 N3 9 9 10 0 120.269 11.115 0.010 0.087 0.300
N3 N2 #2 N1 10 9 9 0 120.269 11.115 0.025 0.213 0.300
N2 N3 #3 C4 9 10 1 0 119.871 2.866 0.025 0.055 0.300
C4 N3 #3 N2 1 10 9 0 119.871 2.866 0.012 0.025 0.300
N2 N3 #3 C31 9 10 1 0 114.886 -2.119 0.025 -0.041 0.300
C31 N3 #3 N2 1 10 9 0 114.886 -2.119 0.025 -0.039 0.300
C4 N3 #3 C31 1 10 1 0 118.912 1.003 0.012 0.002 0.063
C31 N3 #3 C4 1 10 1 0 118.912 1.003 0.025 0.004 0.063
N3 C4 #4 C41 10 1 37 0 110.275 -0.148 0.012 -0.001 0.300
C41 C4 #4 N3 37 1 10 0 110.275 -0.148 0.002 0.000 0.300
N3 C4 #4 O4 10 1 6 0 107.386 -1.182 0.012 -0.010 0.300
O4 C4 #4 N3 6 1 10 0 107.386 -1.182 -0.005 0.005 0.300
N3 C4 #4 H41 10 1 5 0 109.681 2.035 0.012 0.016 0.261
H41 C4 #4 N3 5 1 10 0 109.681 2.035 0.001 0.000 0.043
C41 C4 #4 O4 37 1 6 0 109.352 1.374 0.002 0.001 0.160
O4 C4 #4 C41 6 1 37 0 109.352 1.374 -0.005 -0.005 0.310
C41 C4 #4 H41 37 1 5 0 110.290 0.799 0.002 0.001 0.287
H41 C4 #4 C41 5 1 37 0 110.290 0.799 0.001 0.000 0.074
O4 C4 #4 H41 6 1 5 0 109.807 1.230 -0.005 -0.007 0.436
H41 C4 #4 O4 5 1 6 0 109.807 1.230 0.001 0.000 0.013
C4 C41 #5 C5 1 37 37 0 123.319 2.900 0.002 0.005 0.485
C5 C41 #5 C4 37 37 1 0 123.319 2.900 0.027 0.060 0.311
C4 C41 #5 C81 1 37 37 0 115.891 -4.528 0.002 -0.008 0.485
C81 C41 #5 C4 37 37 1 0 115.891 -4.528 0.020 -0.071 0.311
C5 C41 #5 C81 37 37 37 0 120.779 0.802 0.027 -0.022 -0.411
C81 C41 #5 C5 37 37 37 0 120.779 0.802 0.020 -0.017 -0.411
C41 C5 #6 C6 37 37 37 0 119.782 -0.195 0.027 0.005 -0.411
C6 C5 #6 C41 37 37 37 0 119.782 -0.195 0.020 0.004 -0.411
C41 C5 #6 H5 37 37 5 0 120.328 -0.243 0.027 -0.004 0.250
H5 C5 #6 C41 5 37 37 0 120.328 -0.243 0.003 -0.001 0.279
C6 C5 #6 H5 37 37 5 0 119.890 -0.681 0.020 -0.009 0.250
H5 C5 #6 C6 5 37 37 0 119.890 -0.681 0.003 -0.002 0.279
C5 C6 #7 C7 37 37 37 0 119.905 -0.072 0.020 0.001 -0.411
C7 C6 #7 C5 37 37 37 0 119.905 -0.072 0.020 0.001 -0.411
C5 C6 #7 H6 37 37 5 0 120.065 -0.506 0.020 -0.006 0.250
H6 C6 #7 C5 5 37 37 0 120.065 -0.506 0.003 -0.001 0.279
C7 C6 #7 H6 37 37 5 0 120.030 -0.541 0.020 -0.007 0.250
H6 C6 #7 C7 5 37 37 0 120.030 -0.541 0.003 -0.001 0.279
C6 C7 #8 C8 37 37 37 0 119.962 -0.015 0.020 0.000 -0.411
C8 C7 #8 C6 37 37 37 0 119.962 -0.015 0.023 0.000 -0.411
C6 C7 #8 H7 37 37 5 0 120.095 -0.476 0.020 -0.006 0.250
H7 C7 #8 C6 5 37 37 0 120.095 -0.476 0.003 -0.001 0.279
C8 C7 #8 H7 37 37 5 0 119.941 -0.630 0.023 -0.009 0.250
H7 C7 #8 C8 5 37 37 0 119.941 -0.630 0.003 -0.001 0.279
C7 C8 #9 C81 37 37 37 0 120.660 0.683 0.023 -0.016 -0.411
C81 C8 #9 C7 37 37 37 0 120.660 0.683 0.024 -0.017 -0.411
C7 C8 #9 H8 37 37 5 0 119.783 -0.788 0.023 -0.011 0.250
H8 C8 #9 C7 5 37 37 0 119.783 -0.788 0.003 -0.002 0.279
C81 C8 #9 H8 37 37 5 0 119.556 -1.015 0.024 -0.016 0.250
H8 C8 #9 C81 5 37 37 0 119.556 -1.015 0.003 -0.002 0.279
N1 C81 #10 C41 9 37 37 1 121.798 0.795 0.013 0.008 0.300
C41 C81 #10 N1 37 37 9 1 121.798 0.795 0.020 0.012 0.300
N1 C81 #10 C8 9 37 37 1 119.258 -1.745 0.013 -0.016 0.300
C8 C81 #10 N1 37 37 9 1 119.258 -1.745 0.024 -0.032 0.300
C41 C81 #10 C8 37 37 37 0 118.905 -1.072 0.020 0.022 -0.411
C8 C81 #10 C41 37 37 37 0 118.905 -1.072 0.024 0.027 -0.411
N3 C31 #11 C32 10 1 1 0 112.979 3.019 0.025 0.063 0.338
C32 C31 #11 N3 1 1 10 0 112.979 3.019 0.012 0.017 0.187
N3 C31 #11 H31 10 1 5 0 108.211 0.565 0.025 0.009 0.261
H31 C31 #11 N3 5 1 10 0 108.211 0.565 0.004 0.000 0.043
N3 C31 #11 H32 10 1 5 0 108.786 1.140 0.025 0.018 0.261
H32 C31 #11 N3 5 1 10 0 108.786 1.140 0.002 0.000 0.043
C32 C31 #11 H31 1 1 5 0 108.219 -2.330 0.012 -0.016 0.227
H31 C31 #11 C32 5 1 1 0 108.219 -2.330 0.004 -0.002 0.070
C32 C31 #11 H32 1 1 5 0 110.978 0.429 0.012 0.003 0.227
H32 C31 #11 C32 5 1 1 0 110.978 0.429 0.002 0.000 0.070
H31 C31 #11 H32 5 1 5 0 107.485 -1.351 0.004 -0.001 0.115
H32 C31 #11 H31 5 1 5 0 107.485 -1.351 0.002 -0.001 0.115
C31 C32 #12 H33 1 1 5 0 110.934 0.385 0.012 0.003 0.227
H33 C32 #12 C31 5 1 1 0 110.934 0.385 0.002 0.000 0.070
C31 C32 #12 H34 1 1 5 0 110.192 -0.357 0.012 -0.002 0.227
H34 C32 #12 C31 5 1 1 0 110.192 -0.357 0.001 0.000 0.070
C31 C32 #12 H35 1 1 5 0 111.647 1.098 0.012 0.007 0.227
H35 C32 #12 C31 5 1 1 0 111.647 1.098 0.001 0.000 0.070
H33 C32 #12 H34 5 1 5 0 108.318 -0.518 0.002 0.000 0.115
H34 C32 #12 H33 5 1 5 0 108.318 -0.518 0.001 0.000 0.115
H33 C32 #12 H35 5 1 5 0 107.936 -0.900 0.002 -0.001 0.115
H35 C32 #12 H33 5 1 5 0 107.936 -0.900 0.001 0.000 0.115
H34 C32 #12 H35 5 1 5 0 107.685 -1.151 0.001 0.000 0.115
H35 C32 #12 H34 5 1 5 0 107.685 -1.151 0.001 0.000 0.115
C4 O4 #13 H42 1 6 21 0 102.496 -4.007 -0.005 0.013 0.256
H42 O4 #13 C4 21 6 1 0 102.496 -4.007 0.002 -0.002 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4915
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N3 C4 C31 #11 9 10 1 1 25.412 -0.283 -0.020
N2 N3 C31 C4 #4 9 10 1 1 -24.218 -0.257 -0.020
C4 N3 C31 N2 #2 1 10 1 9 25.157 -0.277 -0.020
C4 C41 C5 C81 #10 1 37 37 37 -1.106 0.001 0.040
C4 C41 C81 C5 #6 1 37 37 37 1.028 0.001 0.040
C5 C41 C81 C4 #4 37 37 37 1 -1.076 0.001 0.040
C41 C5 C6 H5 #21 37 37 37 5 0.267 0.000 0.015
C41 C5 H5 C6 #7 37 37 5 37 -0.269 0.000 0.015
C6 C5 H5 C41 #5 37 37 5 37 0.267 0.000 0.015
C5 C6 C7 H6 #22 37 37 37 5 0.285 0.000 0.015
C5 C6 H6 C7 #8 37 37 5 37 -0.285 0.000 0.015
C7 C6 H6 C5 #6 37 37 5 37 0.285 0.000 0.015
C6 C7 C8 H7 #23 37 37 37 5 0.469 0.000 0.015
C6 C7 H7 C8 #9 37 37 5 37 -0.470 0.000 0.015
C8 C7 H7 C6 #7 37 37 5 37 0.469 0.000 0.015
C7 C8 C81 H8 #24 37 37 37 5 0.267 0.000 0.015
C7 C8 H8 C81 #10 37 37 5 37 -0.264 0.000 0.015
C81 C8 H8 C7 #8 37 37 5 37 0.264 0.000 0.015
N1 C81 C41 C8 #9 9 37 37 37 -2.010 0.003 0.035
N1 C81 C8 C41 #5 9 37 37 37 1.958 0.003 0.035
C41 C81 C8 N1 #1 37 37 37 9 -1.951 0.003 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8053
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C4 9 9 10 1 0 -27.952 1.318 0.000 6.000 0.000
N1 N2 #2 N3 #3 C31 9 9 10 1 0 -179.720 0.000 0.000 6.000 0.000
N1 C81 #10 C41 #5 C4 9 37 37 1 0 -1.850 0.007 0.000 7.000 0.000
N1 C81 #10 C41 #5 C5 9 37 37 37 0 176.954 0.020 0.000 7.000 0.000
N1 C81 #10 C8 #9 C7 9 37 37 37 0 -177.773 0.011 0.000 7.000 0.000
N1 C81 #10 C8 #9 H8 9 37 37 5 0 1.920 0.008 0.000 7.000 0.000
N2 N1 #1 C81 #10 C41 9 9 37 37 1 16.741 0.149 0.000 1.800 0.000
N2 N1 #1 C81 #10 C8 9 9 37 37 1 -165.563 0.112 0.000 1.800 0.000
N2 N3 #3 C4 #4 C41 9 10 1 37 0 39.481 0.079 0.000 0.000 0.300
N2 N3 #3 C4 #4 O4 9 10 1 6 0 -79.586 0.072 0.000 0.000 0.300
N2 N3 #3 C4 #4 H41 9 10 1 5 0 161.132 0.067 0.000 0.000 0.300
N2 N3 #3 C31 #11 C32 9 10 1 1 0 -139.095 0.231 0.000 0.000 0.300
N2 N3 #3 C31 #11 H31 9 10 1 5 0 -19.292 0.230 0.000 0.000 0.300
N2 N3 #3 C31 #11 H32 9 10 1 5 0 97.196 0.205 0.000 0.000 0.300
N3 N2 #2 N1 #1 C81 10 9 9 37 0 -1.786 0.012 0.000 12.000 0.000
N3 C4 #4 C41 #5 C5 10 1 37 37 0 157.543 0.062 0.000 0.000 0.200
N3 C4 #4 C41 #5 C81 10 1 37 37 0 -23.686 0.132 0.000 0.000 0.200
N3 C4 #4 O4 #13 H42 10 1 6 21 0 37.039 0.064 0.000 0.000 0.200
N3 C31 #11 C32 #12 H33 10 1 1 5 0 54.574 0.009 0.000 0.000 0.427
N3 C31 #11 C32 #12 H34 10 1 1 5 0 174.522 0.009 0.000 0.000 0.427
N3 C31 #11 C32 #12 H35 10 1 1 5 0 -65.861 0.010 0.000 0.000 0.427
C4 N3 #3 C31 #11 C32 1 10 1 1 0 68.850 0.016 0.000 0.000 0.300
C4 N3 #3 C31 #11 H31 1 10 1 5 0 -171.348 0.039 0.000 0.000 0.779
C4 N3 #3 C31 #11 H32 1 10 1 5 0 -54.860 0.014 0.000 0.000 0.779
C4 C41 #5 C5 #6 C6 1 37 37 37 0 179.695 0.000 0.000 7.000 0.000
C4 C41 #5 C5 #6 H5 1 37 37 5 0 0.004 0.000 0.000 7.000 0.000
C4 C41 #5 C81 #10 C8 1 37 37 37 0 -179.554 0.000 0.000 7.000 0.000
C41 C4 #4 N3 #3 C31 37 1 10 1 0 -169.874 0.021 0.000 0.000 0.300
C41 C4 #4 O4 #13 H42 37 1 6 21 0 -82.620 1.542 0.712 1.320 -0.507
C41 C5 #6 C6 #7 C7 37 37 37 37 0 -0.444 0.000 0.000 7.000 0.000
C41 C5 #6 C6 #7 H6 37 37 37 5 0 179.885 0.000 0.000 7.000 0.000
C41 C81 #10 C8 #9 C7 37 37 37 37 0 -0.010 0.000 0.000 7.000 0.000
C41 C81 #10 C8 #9 H8 37 37 37 5 0 179.683 0.000 0.000 7.000 0.000
C5 C41 #5 C4 #4 O4 37 37 1 6 0 -84.593 0.054 0.000 0.000 0.150
C5 C41 #5 C4 #4 H41 37 37 1 5 0 36.254 -0.014 0.000 -0.420 0.391
C5 C41 #5 C81 #10 C8 37 37 37 37 0 -0.750 0.001 0.000 7.000 0.000
C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.306 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 H7 37 37 37 5 0 -179.763 0.000 0.000 7.000 0.000
C6 C5 #6 C41 #5 C81 37 37 37 37 0 0.982 0.002 0.000 7.000 0.000
C6 C7 #8 C8 #9 C81 37 37 37 37 0 0.537 0.001 0.000 7.000 0.000
C6 C7 #8 C8 #9 H8 37 37 37 5 0 -179.156 0.002 0.000 7.000 0.000
C7 C6 #7 C5 #6 H5 37 37 37 5 0 179.247 0.001 0.000 7.000 0.000
C8 C7 #8 C6 #7 H6 37 37 37 5 0 179.365 0.001 0.000 7.000 0.000
C81 C41 #5 C4 #4 O4 37 37 1 6 0 94.177 0.091 0.000 0.000 0.150
C81 C41 #5 C4 #4 H41 37 37 1 5 0 -144.975 0.108 0.000 -0.420 0.391
C81 C41 #5 C5 #6 H5 37 37 37 5 0 -178.708 0.004 0.000 7.000 0.000
C81 C8 #9 C7 #8 H7 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C31 N3 #3 C4 #4 O4 1 10 1 6 0 71.058 0.024 0.000 0.000 0.300
C31 N3 #3 C4 #4 H41 1 10 1 5 0 -48.223 0.072 0.000 0.000 0.779
H31 C31 #11 C32 #12 H33 5 1 1 5 0 -65.224 -0.935 0.284 -1.386 0.314
H31 C31 #11 C32 #12 H34 5 1 1 5 0 54.725 -0.694 0.284 -1.386 0.314
H31 C31 #11 C32 #12 H35 5 1 1 5 0 174.341 -0.006 0.284 -1.386 0.314
H32 C31 #11 C32 #12 H33 5 1 1 5 0 177.068 -0.002 0.284 -1.386 0.314
H32 C31 #11 C32 #12 H34 5 1 1 5 0 -62.984 -0.892 0.284 -1.386 0.314
H32 C31 #11 C32 #12 H35 5 1 1 5 0 56.633 -0.744 0.284 -1.386 0.314
H41 C4 #4 O4 #13 H42 5 1 6 21 0 156.239 0.098 0.596 -0.276 0.346
H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.423 0.000 0.000 7.000 0.000
H6 C6 #7 C7 #8 H7 5 37 37 5 0 -0.092 0.000 0.000 7.000 0.000
H7 C7 #8 C8 #9 H8 5 37 37 5 0 0.303 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.6119
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-16.279 25.875 51.006 -25.131 -41.348 -0.806
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.788 1.758 2.906 -1.149 -11.366 3.867 0.069
C41 #5 N2 #2 2.794 2.504 3.884 -1.380 0.779 4.015 0.066
C5 #6 N1 #1 3.725 -0.046 0.170 -0.216 1.771 4.015 0.066
C5 #6 N2 #2 4.190 -0.062 0.038 -0.100 0.728 4.015 0.066
C5 #6 N3 #3 3.710 -0.036 0.207 -0.243 5.348 4.055 0.068
C6 #7 N1 #1 4.211 -0.061 0.036 -0.097 2.092 4.015 0.066
C6 #7 C4 #4 3.806 -0.051 0.157 -0.208 -7.011 4.075 0.067
C7 #8 N1 #1 3.704 -0.042 0.183 -0.225 1.781 4.015 0.066
C7 #8 C4 #4 4.270 -0.062 0.036 -0.098 -8.342 4.075 0.067
C7 #8 C41 #5 2.785 4.101 5.996 -1.895 1.891 4.193 0.068
C8 #9 N2 #2 3.553 0.008 0.303 -0.294 0.643 4.015 0.066
C8 #9 N3 #3 4.034 -0.068 0.073 -0.141 6.565 4.055 0.068
C8 #9 C4 #4 3.736 -0.037 0.197 -0.234 -7.139 4.075 0.067
C8 #9 C5 #6 2.787 4.072 5.958 -1.886 1.975 4.193 0.068
C81 #10 N3 #3 2.655 4.707 6.786 -2.078 -8.872 4.055 0.068
C81 #10 C6 #7 2.806 3.803 5.606 -1.804 -2.341 4.193 0.068
C31 #11 N1 #1 3.557 -0.041 0.197 -0.239 -3.709 3.867 0.069
C31 #11 C41 #5 3.771 -0.044 0.176 -0.221 -2.807 4.075 0.067
C31 #11 C81 #10 4.112 -0.066 0.059 -0.125 4.286 4.075 0.067
C32 #12 N2 #2 3.615 -0.053 0.162 -0.215 0.000 3.867 0.069
C32 #12 C4 #4 3.141 0.423 1.011 -0.588 0.000 3.938 0.068
C32 #12 C41 #5 4.371 -0.057 0.027 -0.084 0.000 4.075 0.067
O4 #13 N1 #1 3.377 -0.040 0.215 -0.256 11.796 3.682 0.073
O4 #13 N2 #2 3.029 0.255 0.772 -0.517 3.410 3.682 0.073
O4 #13 C5 #6 3.206 0.268 0.743 -0.475 7.802 3.936 0.063
O4 #13 C6 #7 4.428 -0.044 0.013 -0.058 7.564 3.936 0.063
O4 #13 C8 #9 4.411 -0.045 0.014 -0.059 7.592 3.936 0.063
O4 #13 C81 #10 3.189 0.296 0.788 -0.492 -9.360 3.936 0.063
O4 #13 C31 #11 2.995 0.456 1.062 -0.606 -16.692 3.771 0.068
O4 #13 C32 #12 3.885 -0.065 0.046 -0.112 0.000 3.771 0.068
H31 #14 N1 #1 3.665 -0.029 0.016 -0.045 0.000 3.489 0.031
H31 #14 N2 #2 2.420 1.216 1.878 -0.661 0.000 3.489 0.031
H31 #14 C4 #4 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028
H32 #15 N2 #2 2.943 0.060 0.248 -0.188 0.000 3.489 0.031
H32 #15 C4 #4 2.736 0.365 0.697 -0.332 0.000 3.599 0.028
H32 #15 O4 #13 2.683 0.180 0.465 -0.284 0.000 3.325 0.035
H33 #16 N2 #2 3.689 -0.028 0.015 -0.043 0.000 3.489 0.031
H33 #16 N3 #3 2.723 0.358 0.697 -0.339 0.000 3.563 0.030
H33 #16 C4 #4 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H33 #16 H31 #14 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
H33 #16 H32 #15 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H34 #17 N3 #3 3.421 -0.028 0.050 -0.078 0.000 3.563 0.030
H34 #17 H31 #14 2.434 0.082 0.239 -0.157 0.000 2.970 0.022
H34 #17 H32 #15 2.528 0.032 0.155 -0.123 0.000 2.970 0.022
H35 #18 N3 #3 2.818 0.214 0.486 -0.272 0.000 3.563 0.030
H35 #18 C4 #4 2.939 0.114 0.324 -0.209 0.000 3.599 0.028
H35 #18 O4 #13 3.623 -0.029 0.012 -0.040 0.000 3.325 0.035
H35 #18 H31 #14 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H35 #18 H32 #15 2.509 0.040 0.169 -0.129 0.000 2.970 0.022
H41 #19 N1 #1 3.760 -0.026 0.012 -0.038 0.000 3.489 0.031
H41 #19 N2 #2 3.323 -0.028 0.058 -0.086 0.000 3.489 0.031
H41 #19 C5 #6 2.727 0.645 1.060 -0.415 0.000 3.793 0.025
H41 #19 C81 #10 3.295 0.016 0.139 -0.123 0.000 3.793 0.025
H41 #19 C31 #11 2.702 0.431 0.790 -0.359 0.000 3.599 0.028
H41 #19 C32 #12 2.780 0.290 0.590 -0.299 0.000 3.599 0.028
H41 #19 H32 #15 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022
H41 #19 H33 #16 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H41 #19 H35 #18 2.248 0.297 0.559 -0.262 0.000 2.970 0.022
H42 #20 N2 #2 2.525 -0.018 0.021 -0.039 -3.198 2.561 0.018
H42 #20 N3 #3 2.223 0.023 0.119 -0.096 -23.585 2.602 0.017
H42 #20 C41 #5 2.648 0.292 0.611 -0.319 -5.299 3.403 0.031
H42 #20 C5 #6 3.710 -0.025 0.010 -0.036 -5.300 3.403 0.031
H42 #20 C81 #10 3.034 -0.002 0.130 -0.132 7.708 3.403 0.031
H42 #20 C31 #11 2.949 -0.008 0.123 -0.131 13.294 3.276 0.033
H42 #20 H32 #15 2.621 -0.017 0.047 -0.064 0.000 2.792 0.021
H42 #20 H41 #19 2.780 -0.021 0.022 -0.043 0.000 2.792 0.021
H5 #21 C4 #4 2.783 0.285 0.582 -0.297 9.540 3.599 0.028
H5 #21 C7 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H5 #21 C8 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H5 #21 C81 #10 3.414 -0.006 0.091 -0.098 1.931 3.793 0.025
H5 #21 O4 #13 3.296 -0.035 0.039 -0.075 -10.122 3.325 0.035
H5 #21 H41 #19 2.596 0.010 0.114 -0.104 0.000 2.970 0.022
H6 #22 C41 #5 3.405 -0.005 0.094 -0.099 -1.552 3.793 0.025
H6 #22 C8 #9 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #22 C81 #10 3.894 -0.024 0.018 -0.041 2.261 3.793 0.025
H6 #22 H5 #21 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H7 #23 C41 #5 3.872 -0.024 0.019 -0.043 -1.823 3.793 0.025
H7 #23 C5 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H7 #23 C81 #10 3.411 -0.006 0.092 -0.098 1.932 3.793 0.025
H7 #23 H6 #22 2.483 0.053 0.191 -0.138 2.212 2.970 0.022
H8 #24 N1 #1 2.637 0.438 0.820 -0.382 -2.489 3.489 0.031
H8 #24 C41 #5 3.390 -0.003 0.099 -0.102 -1.558 3.793 0.025
H8 #24 C5 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H8 #24 C6 #7 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #24 H7 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,4-DIBROMO-2,5,6-TRIMETHYL-R-2,C-5,C-6-TRINITROCYCLOHEX-3- 981051409
New Structure Name/Conformational Index: DAVWEC
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR BR2 #2 BR C1 #3 C=OR C2 #4 CR
C3 #5 C=C C4 #6 C=C C5 #7 CR C6 #8 CR
C7 #9 CR C8 #10 CR C9 #11 CR N1 #12 NO2
N2 #13 NO2 N3 #14 NO2 O1 #15 O=CR O2 #16 O2N
O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N
O7 #21 O2N H1 #22 HC H2 #23 HC H3 #24 HC
H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC
H8 #29 HC H9 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 BR2 #2 13 C1 #3 3 C2 #4 1
C3 #5 2 C4 #6 2 C5 #7 1 C6 #8 1
C7 #9 1 C8 #10 1 C9 #11 1 N1 #12 45
N2 #13 45 N3 #14 45 O1 #15 7 O2 #16 32
O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32
O7 #21 32 H1 #22 5 H2 #23 5 H3 #24 5
H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5
H8 #29 5 H9 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 BR2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000
N2 #13 0.000 N3 #14 0.000 O1 #15 0.000 O2 #16 0.000
O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000
O7 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000
H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000
H8 #29 0.000 H9 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.110 BR2 #2 -0.110 C1 #3 0.448 C2 #4 0.439
C3 #5 -0.028 C4 #6 -0.028 C5 #7 0.378 C6 #8 0.301
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.800
N2 #13 0.800 N3 #14 0.800 O1 #15 -0.570 O2 #16 -0.520
O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520
O7 #21 -0.520 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000
H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000
H8 #29 0.000 H9 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -44.65650
Bond Stretching 9.57293
Angle Bending 8.32399
Out-of-Plane Bending 0.62829
Stretch-Bend 2.77081
Bond Torsion
Rotatable Bonds 0.49181
Ring Bonds 1.21290
Total Torsion 1.70471
Nonbonded
vdW Repulsion 120.98023
vdW Attraction -68.74217
Net vdW 52.23806
Electrostatic -119.89529
RMS gradient = 3.55E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C3 #5 13 2 0 1.903 1.854 0.049 0.535 3.413
BR2 #2 C4 #6 13 2 0 1.899 1.854 0.045 0.448 3.413
C1 #3 C2 #4 3 1 0 1.532 1.492 0.040 0.447 4.190
C1 #3 C6 #8 3 1 0 1.531 1.492 0.039 0.432 4.190
C1 #3 O1 #15 3 7 0 1.232 1.222 0.010 0.083 12.950
C2 #4 C3 #5 1 2 0 1.532 1.482 0.050 0.736 4.539
C2 #4 C7 #9 1 1 0 1.542 1.508 0.034 0.322 4.258
C2 #4 N1 #12 1 45 0 1.536 1.480 0.056 0.786 3.844
C3 #5 C4 #6 2 2 0 1.359 1.333 0.026 0.451 9.505
C4 #6 C5 #7 2 1 0 1.556 1.482 0.074 1.534 4.539
C5 #7 C6 #8 1 1 0 1.559 1.508 0.051 0.724 4.258
C5 #7 C8 #10 1 1 0 1.557 1.508 0.049 0.673 4.258
C5 #7 N2 #13 1 45 0 1.545 1.480 0.065 1.022 3.844
C6 #8 C9 #11 1 1 0 1.555 1.508 0.047 0.618 4.258
C6 #8 N3 #14 1 45 0 1.532 1.480 0.052 0.668 3.844
C7 #9 H1 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #9 H2 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #9 H3 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #10 H4 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #10 H5 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #10 H6 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #11 H7 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #11 H8 #29 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #11 H9 #30 1 5 0 1.097 1.093 0.004 0.006 4.766
N1 #12 O2 #16 45 32 0 1.238 1.233 0.005 0.018 9.420
N1 #12 O3 #17 45 32 0 1.239 1.233 0.006 0.022 9.420
N2 #13 O4 #18 45 32 0 1.236 1.233 0.003 0.006 9.420
N2 #13 O5 #19 45 32 0 1.235 1.233 0.002 0.003 9.420
N3 #14 O6 #20 45 32 0 1.238 1.233 0.005 0.018 9.420
N3 #14 O7 #21 45 32 0 1.234 1.233 0.001 0.000 9.420
TOTAL BOND STRAIN ENERGY = 9.5729
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 1 3 1 0 116.865 118.016 -1.151 0.034 1.151
C2 C1 #3 O1 1 3 7 0 120.748 124.410 -3.662 0.283 0.938
C6 C1 #3 O1 1 3 7 0 122.033 124.410 -2.377 0.118 0.938
C1 C2 #4 C3 3 1 2 0 112.255 104.829 7.426 0.765 0.667
C1 C2 #4 C7 3 1 1 0 108.181 107.517 0.664 0.007 0.777
C1 C2 #4 N1 3 1 45 0 104.962 104.281 0.681 0.012 1.221
C3 C2 #4 C7 2 1 1 0 113.517 109.445 4.072 0.260 0.736
C3 C2 #4 N1 2 1 45 0 108.122 103.978 4.144 0.450 1.232
C7 C2 #4 N1 1 1 45 0 109.437 105.028 4.409 0.494 1.197
BR1 C3 #5 C2 13 2 1 0 113.382 115.395 -2.013 0.087 0.964
BR1 C3 #5 C4 13 2 2 0 122.225 122.717 -0.492 0.005 0.867
C2 C3 #5 C4 1 2 2 0 124.393 122.141 2.252 0.074 0.672
BR2 C4 #6 C3 13 2 2 0 121.490 122.717 -1.227 0.029 0.867
BR2 C4 #6 C5 13 2 1 0 115.111 115.395 -0.284 0.002 0.964
C3 C4 #6 C5 2 2 1 0 123.399 122.141 1.258 0.023 0.672
C4 C5 #7 C6 2 1 1 0 109.426 109.445 -0.019 0.000 0.736
C4 C5 #7 C8 2 1 1 0 113.359 109.445 3.914 0.240 0.736
C4 C5 #7 N2 2 1 45 0 103.698 103.978 -0.280 0.002 1.232
C6 C5 #7 C8 1 1 1 0 110.494 109.608 0.886 0.015 0.851
C6 C5 #7 N2 1 1 45 0 110.910 105.028 5.882 0.871 1.197
C8 C5 #7 N2 1 1 45 0 108.773 105.028 3.745 0.358 1.197
C1 C6 #8 C5 3 1 1 0 112.068 107.517 4.551 0.342 0.777
C1 C6 #8 C9 3 1 1 0 108.296 107.517 0.779 0.010 0.777
C1 C6 #8 N3 3 1 45 0 107.034 104.281 2.753 0.199 1.221
C5 C6 #8 C9 1 1 1 0 111.402 109.608 1.794 0.059 0.851
C5 C6 #8 N3 1 1 45 0 112.647 105.028 7.619 1.442 1.197
C9 C6 #8 N3 1 1 45 0 105.013 105.028 -0.015 0.000 1.197
C2 C7 #9 H1 1 1 5 0 111.633 110.549 1.084 0.016 0.636
C2 C7 #9 H2 1 1 5 0 111.536 110.549 0.987 0.013 0.636
C2 C7 #9 H3 1 1 5 0 112.783 110.549 2.234 0.068 0.636
H1 C7 #9 H2 5 1 5 0 106.736 108.836 -2.100 0.051 0.516
H1 C7 #9 H3 5 1 5 0 106.883 108.836 -1.953 0.044 0.516
H2 C7 #9 H3 5 1 5 0 106.912 108.836 -1.924 0.042 0.516
C5 C8 #10 H4 1 1 5 0 113.560 110.549 3.011 0.124 0.636
C5 C8 #10 H5 1 1 5 0 112.378 110.549 1.829 0.046 0.636
C5 C8 #10 H6 1 1 5 0 111.255 110.549 0.706 0.007 0.636
H4 C8 #10 H5 5 1 5 0 105.445 108.836 -3.391 0.133 0.516
H4 C8 #10 H6 5 1 5 0 106.516 108.836 -2.320 0.062 0.516
H5 C8 #10 H6 5 1 5 0 107.229 108.836 -1.607 0.030 0.516
C6 C9 #11 H7 1 1 5 0 112.201 110.549 1.652 0.038 0.636
C6 C9 #11 H8 1 1 5 0 111.963 110.549 1.414 0.028 0.636
C6 C9 #11 H9 1 1 5 0 111.596 110.549 1.047 0.015 0.636
H7 C9 #11 H8 5 1 5 0 107.018 108.836 -1.818 0.038 0.516
H7 C9 #11 H9 5 1 5 0 106.708 108.836 -2.128 0.052 0.516
H8 C9 #11 H9 5 1 5 0 107.019 108.836 -1.817 0.038 0.516
C2 N1 #12 O2 1 45 32 0 117.225 118.182 -0.957 0.025 1.260
C2 N1 #12 O3 1 45 32 0 118.091 118.182 -0.091 0.000 1.260
O2 N1 #12 O3 32 45 32 0 124.657 128.036 -3.379 0.376 1.467
C5 N2 #13 O4 1 45 32 0 118.363 118.182 0.181 0.001 1.260
C5 N2 #13 O5 1 45 32 0 116.384 118.182 -1.798 0.090 1.260
O4 N2 #13 O5 32 45 32 0 125.180 128.036 -2.856 0.268 1.467
C6 N3 #14 O6 1 45 32 0 117.171 118.182 -1.011 0.028 1.260
C6 N3 #14 O7 1 45 32 0 118.511 118.182 0.329 0.003 1.260
O6 N3 #14 O7 32 45 32 0 124.120 128.036 -3.916 0.507 1.467
TOTAL ANGLE STRAIN ENERGY = 8.3240
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 1 3 1 0 116.865 -1.151 0.040 -0.041 0.358
C6 C1 #3 C2 1 3 1 0 116.865 -1.151 0.039 -0.041 0.358
C2 C1 #3 O1 1 3 7 0 120.748 -3.662 0.040 -0.057 0.154
O1 C1 #3 C2 7 3 1 0 120.748 -3.662 0.010 -0.075 0.856
C6 C1 #3 O1 1 3 7 0 122.033 -2.377 0.039 -0.036 0.154
O1 C1 #3 C6 7 3 1 0 122.033 -2.377 0.010 -0.049 0.856
C1 C2 #4 C3 3 1 2 0 112.255 7.426 0.040 0.016 0.022
C3 C2 #4 C1 2 1 3 0 112.255 7.426 0.050 0.192 0.206
C1 C2 #4 C7 3 1 1 0 108.181 0.664 0.040 0.006 0.092
C7 C2 #4 C1 1 1 3 0 108.181 0.664 0.034 0.012 0.211
C1 C2 #4 N1 3 1 45 0 104.962 0.681 0.040 0.021 0.300
N1 C2 #4 C1 45 1 3 0 104.962 0.681 0.056 0.029 0.300
C3 C2 #4 C7 2 1 1 0 113.517 4.072 0.050 0.100 0.197
C7 C2 #4 C3 1 1 2 0 113.517 4.072 0.034 0.047 0.136
C3 C2 #4 N1 2 1 45 0 108.122 4.144 0.050 0.156 0.300
N1 C2 #4 C3 45 1 2 0 108.122 4.144 0.056 0.176 0.300
C7 C2 #4 N1 1 1 45 0 109.437 4.409 0.034 0.111 0.300
N1 C2 #4 C7 45 1 1 0 109.437 4.409 0.056 0.187 0.300
BR1 C3 #5 C2 13 2 1 0 113.382 -2.013 0.049 -0.124 0.500
C2 C3 #5 BR1 1 2 13 0 113.382 -2.013 0.050 -0.076 0.300
BR1 C3 #5 C4 13 2 2 0 122.225 -0.492 0.049 -0.030 0.500
C4 C3 #5 BR1 2 2 13 0 122.225 -0.492 0.026 -0.010 0.300
C2 C3 #5 C4 1 2 2 0 124.393 2.252 0.050 0.057 0.203
C4 C3 #5 C2 2 2 1 0 124.393 2.252 0.026 0.031 0.207
BR2 C4 #6 C3 13 2 2 0 121.490 -1.227 0.045 -0.069 0.500
C3 C4 #6 BR2 2 2 13 0 121.490 -1.227 0.026 -0.024 0.300
BR2 C4 #6 C5 13 2 1 0 115.111 -0.284 0.045 -0.016 0.500
C5 C4 #6 BR2 1 2 13 0 115.111 -0.284 0.074 -0.016 0.300
C3 C4 #6 C5 2 2 1 0 123.399 1.258 0.026 0.017 0.207
C5 C4 #6 C3 1 2 2 0 123.399 1.258 0.074 0.047 0.203
C4 C5 #7 C6 2 1 1 0 109.426 -0.019 0.074 -0.001 0.197
C6 C5 #7 C4 1 1 2 0 109.426 -0.019 0.051 0.000 0.136
C4 C5 #7 C8 2 1 1 0 113.359 3.914 0.074 0.143 0.197
C8 C5 #7 C4 1 1 2 0 113.359 3.914 0.049 0.066 0.136
C4 C5 #7 N2 2 1 45 0 103.698 -0.280 0.074 -0.016 0.300
N2 C5 #7 C4 45 1 2 0 103.698 -0.280 0.065 -0.014 0.300
C6 C5 #7 C8 1 1 1 0 110.494 0.886 0.051 0.023 0.206
C8 C5 #7 C6 1 1 1 0 110.494 0.886 0.049 0.023 0.206
C6 C5 #7 N2 1 1 45 0 110.910 5.882 0.051 0.227 0.300
N2 C5 #7 C6 45 1 1 0 110.910 5.882 0.065 0.287 0.300
C8 C5 #7 N2 1 1 45 0 108.773 3.745 0.049 0.139 0.300
N2 C5 #7 C8 45 1 1 0 108.773 3.745 0.065 0.183 0.300
C1 C6 #8 C5 3 1 1 0 112.068 4.551 0.039 0.041 0.092
C5 C6 #8 C1 1 1 3 0 112.068 4.551 0.051 0.123 0.211
C1 C6 #8 C9 3 1 1 0 108.296 0.779 0.039 0.007 0.092
C9 C6 #8 C1 1 1 3 0 108.296 0.779 0.047 0.019 0.211
C1 C6 #8 N3 3 1 45 0 107.034 2.753 0.039 0.082 0.300
N3 C6 #8 C1 45 1 3 0 107.034 2.753 0.052 0.107 0.300
C5 C6 #8 C9 1 1 1 0 111.402 1.794 0.051 0.047 0.206
C9 C6 #8 C5 1 1 1 0 111.402 1.794 0.047 0.044 0.206
C5 C6 #8 N3 1 1 45 0 112.647 7.619 0.051 0.293 0.300
N3 C6 #8 C5 45 1 1 0 112.647 7.619 0.052 0.297 0.300
C9 C6 #8 N3 1 1 45 0 105.013 -0.015 0.047 -0.001 0.300
N3 C6 #8 C9 45 1 1 0 105.013 -0.015 0.052 -0.001 0.300
C2 C7 #9 H1 1 1 5 0 111.633 1.084 0.034 0.021 0.227
H1 C7 #9 C2 5 1 1 0 111.633 1.084 0.002 0.000 0.070
C2 C7 #9 H2 1 1 5 0 111.536 0.987 0.034 0.019 0.227
H2 C7 #9 C2 5 1 1 0 111.536 0.987 0.004 0.001 0.070
C2 C7 #9 H3 1 1 5 0 112.783 2.234 0.034 0.043 0.227
H3 C7 #9 C2 5 1 1 0 112.783 2.234 0.003 0.001 0.070
H1 C7 #9 H2 5 1 5 0 106.736 -2.100 0.002 -0.001 0.115
H2 C7 #9 H1 5 1 5 0 106.736 -2.100 0.004 -0.003 0.115
H1 C7 #9 H3 5 1 5 0 106.883 -1.953 0.002 -0.001 0.115
H3 C7 #9 H1 5 1 5 0 106.883 -1.953 0.003 -0.002 0.115
H2 C7 #9 H3 5 1 5 0 106.912 -1.924 0.004 -0.002 0.115
H3 C7 #9 H2 5 1 5 0 106.912 -1.924 0.003 -0.002 0.115
C5 C8 #10 H4 1 1 5 0 113.560 3.011 0.049 0.085 0.227
H4 C8 #10 C5 5 1 1 0 113.560 3.011 0.003 0.001 0.070
C5 C8 #10 H5 1 1 5 0 112.378 1.829 0.049 0.051 0.227
H5 C8 #10 C5 5 1 1 0 112.378 1.829 0.001 0.000 0.070
C5 C8 #10 H6 1 1 5 0 111.255 0.706 0.049 0.020 0.227
H6 C8 #10 C5 5 1 1 0 111.255 0.706 0.003 0.000 0.070
H4 C8 #10 H5 5 1 5 0 105.445 -3.391 0.003 -0.003 0.115
H5 C8 #10 H4 5 1 5 0 105.445 -3.391 0.001 -0.001 0.115
H4 C8 #10 H6 5 1 5 0 106.516 -2.320 0.003 -0.002 0.115
H6 C8 #10 H4 5 1 5 0 106.516 -2.320 0.003 -0.002 0.115
H5 C8 #10 H6 5 1 5 0 107.229 -1.607 0.001 -0.001 0.115
H6 C8 #10 H5 5 1 5 0 107.229 -1.607 0.003 -0.001 0.115
C6 C9 #11 H7 1 1 5 0 112.201 1.652 0.047 0.044 0.227
H7 C9 #11 C6 5 1 1 0 112.201 1.652 0.002 0.000 0.070
C6 C9 #11 H8 1 1 5 0 111.963 1.414 0.047 0.038 0.227
H8 C9 #11 C6 5 1 1 0 111.963 1.414 0.004 0.001 0.070
C6 C9 #11 H9 1 1 5 0 111.596 1.047 0.047 0.028 0.227
H9 C9 #11 C6 5 1 1 0 111.596 1.047 0.004 0.001 0.070
H7 C9 #11 H8 5 1 5 0 107.018 -1.818 0.002 -0.001 0.115
H8 C9 #11 H7 5 1 5 0 107.018 -1.818 0.004 -0.002 0.115
H7 C9 #11 H9 5 1 5 0 106.708 -2.128 0.002 -0.001 0.115
H9 C9 #11 H7 5 1 5 0 106.708 -2.128 0.004 -0.003 0.115
H8 C9 #11 H9 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115
H9 C9 #11 H8 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115
C2 N1 #12 O2 1 45 32 0 117.225 -0.957 0.056 -0.041 0.300
O2 N1 #12 C2 32 45 1 0 117.225 -0.957 0.005 -0.004 0.300
C2 N1 #12 O3 1 45 32 0 118.091 -0.091 0.056 -0.004 0.300
O3 N1 #12 C2 32 45 1 0 118.091 -0.091 0.006 0.000 0.300
O2 N1 #12 O3 32 45 32 0 124.657 -3.379 0.005 -0.013 0.300
O3 N1 #12 O2 32 45 32 0 124.657 -3.379 0.006 -0.015 0.300
C5 N2 #13 O4 1 45 32 0 118.363 0.181 0.065 0.009 0.300
O4 N2 #13 C5 32 45 1 0 118.363 0.181 0.003 0.000 0.300
C5 N2 #13 O5 1 45 32 0 116.384 -1.798 0.065 -0.088 0.300
O5 N2 #13 C5 32 45 1 0 116.384 -1.798 0.002 -0.003 0.300
O4 N2 #13 O5 32 45 32 0 125.180 -2.856 0.003 -0.006 0.300
O5 N2 #13 O4 32 45 32 0 125.180 -2.856 0.002 -0.004 0.300
C6 N3 #14 O6 1 45 32 0 117.171 -1.011 0.052 -0.039 0.300
O6 N3 #14 C6 32 45 1 0 117.171 -1.011 0.005 -0.004 0.300
C6 N3 #14 O7 1 45 32 0 118.511 0.329 0.052 0.013 0.300
O7 N3 #14 C6 32 45 1 0 118.511 0.329 0.001 0.000 0.300
O6 N3 #14 O7 32 45 32 0 124.120 -3.916 0.005 -0.015 0.300
O7 N3 #14 O6 32 45 32 0 124.120 -3.916 0.001 -0.002 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 2.7708
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O1 #15 1 3 1 7 -5.753 0.106 0.146
C2 C1 O1 C6 #8 1 3 7 1 5.972 0.114 0.146
C6 C1 O1 C2 #4 1 3 7 1 -6.055 0.117 0.146
BR1 C3 C2 C4 #6 13 2 1 2 -0.077 0.000 0.020
BR1 C3 C4 C2 #4 13 2 2 1 0.084 0.000 0.020
C2 C3 C4 BR1 #1 1 2 2 13 -0.086 0.000 0.020
BR2 C4 C3 C5 #7 13 2 2 1 0.097 0.000 0.020
BR2 C4 C5 C3 #5 13 2 1 2 -0.091 0.000 0.020
C3 C4 C5 BR2 #2 2 2 1 13 0.099 0.000 0.020
C2 N1 O2 O3 #17 1 45 32 32 1.587 0.008 0.150
C2 N1 O3 O2 #16 1 45 32 32 -1.599 0.008 0.150
O2 N1 O3 C2 #4 32 45 32 1 1.715 0.010 0.150
C5 N2 O4 O5 #19 1 45 32 32 2.628 0.023 0.150
C5 N2 O5 O4 #18 1 45 32 32 -2.582 0.022 0.150
O4 N2 O5 C5 #7 32 45 32 1 2.830 0.026 0.150
C6 N3 O6 O7 #21 1 45 32 32 4.302 0.061 0.150
C6 N3 O7 O6 #20 1 45 32 32 -4.355 0.062 0.150
O6 N3 O7 C6 #8 32 45 32 1 4.623 0.070 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6283
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C3 #5 C2 #4 C1 13 2 1 3 0 -179.139 0.000 0.000 0.000 0.000
BR1 C3 #5 C2 #4 C7 13 2 1 1 0 -56.064 0.000 0.000 0.000 0.000
BR1 C3 #5 C2 #4 N1 13 2 1 45 0 65.555 0.000 0.000 0.000 0.000
BR1 C3 #5 C4 #6 BR2 13 2 2 13 0 -3.005 0.033 0.000 12.000 0.000
BR1 C3 #5 C4 #6 C5 13 2 2 1 0 176.879 0.036 0.000 12.000 0.000
BR2 C4 #6 C3 #5 C2 13 2 2 1 0 176.894 0.035 0.000 12.000 0.000
BR2 C4 #6 C5 #7 C6 13 2 1 1 0 158.426 0.000 0.000 0.000 0.000
BR2 C4 #6 C5 #7 C8 13 2 1 1 0 34.597 0.000 0.000 0.000 0.000
BR2 C4 #6 C5 #7 N2 13 2 1 45 0 -83.183 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #5 C4 3 1 2 2 0 0.954 -1.004 -0.577 -0.482 -0.427
C1 C2 #4 C7 #9 H1 3 1 1 5 0 76.090 -0.104 -0.256 0.058 0.000
C1 C2 #4 C7 #9 H2 3 1 1 5 0 -43.221 -0.194 -0.256 0.058 0.000
C1 C2 #4 C7 #9 H3 3 1 1 5 0 -163.549 -0.001 -0.256 0.058 0.000
C1 C2 #4 N1 #12 O2 3 1 45 32 0 -77.847 0.020 0.000 0.000 0.100
C1 C2 #4 N1 #12 O3 3 1 45 32 0 103.951 0.083 0.000 0.000 0.100
C1 C6 #8 C5 #7 C4 3 1 1 2 0 47.442 0.031 0.000 0.000 0.300
C1 C6 #8 C5 #7 C8 3 1 1 1 0 172.938 0.003 0.066 -0.156 0.143
C1 C6 #8 C5 #7 N2 3 1 1 45 0 -66.358 0.008 0.000 0.000 0.300
C1 C6 #8 C9 #11 H7 3 1 1 5 0 -78.232 -0.099 -0.256 0.058 0.000
C1 C6 #8 C9 #11 H8 3 1 1 5 0 161.409 -0.001 -0.256 0.058 0.000
C1 C6 #8 C9 #11 H9 3 1 1 5 0 41.471 -0.198 -0.256 0.058 0.000
C1 C6 #8 N3 #14 O6 3 1 45 32 0 -73.898 0.013 0.000 0.000 0.100
C1 C6 #8 N3 #14 O7 3 1 45 32 0 110.999 0.095 0.000 0.000 0.100
C2 C1 #3 C6 #8 C5 1 3 1 1 0 -53.491 0.212 0.103 0.177 0.545
C2 C1 #3 C6 #8 C9 1 3 1 1 0 69.792 0.260 0.103 0.177 0.545
C2 C1 #3 C6 #8 N3 1 3 1 45 0 -177.461 0.002 0.000 0.000 0.550
C2 C3 #5 C4 #6 C5 1 2 2 1 0 -3.222 -0.365 -0.403 12.000 0.000
C3 C2 #4 C1 #3 C6 2 1 3 1 0 27.702 0.308 0.000 0.000 0.550
C3 C2 #4 C1 #3 O1 2 1 3 7 0 -158.996 0.143 -0.758 0.112 0.563
C3 C2 #4 C7 #9 H1 2 1 1 5 0 -49.196 0.041 0.321 -0.411 0.144
C3 C2 #4 C7 #9 H2 2 1 1 5 0 -168.507 0.000 0.321 -0.411 0.144
C3 C2 #4 C7 #9 H3 2 1 1 5 0 71.165 -0.144 0.321 -0.411 0.144
C3 C2 #4 N1 #12 O2 2 1 45 32 0 42.149 0.020 0.000 0.000 0.100
C3 C2 #4 N1 #12 O3 2 1 45 32 0 -136.052 0.083 0.000 0.000 0.100
C3 C4 #6 C5 #7 C6 2 2 1 1 0 -21.465 -0.891 -0.494 0.274 -0.630
C3 C4 #6 C5 #7 C8 2 2 1 1 0 -145.294 -0.347 -0.494 0.274 -0.630
C3 C4 #6 C5 #7 N2 2 2 1 45 0 96.926 -0.440 0.000 0.000 -0.650
C4 C3 #5 C2 #4 C7 2 2 1 1 0 124.029 -0.544 -0.494 0.274 -0.630
C4 C3 #5 C2 #4 N1 2 2 1 45 0 -114.352 -0.636 0.000 0.000 -0.650
C4 C5 #7 C6 #8 C9 2 1 1 1 0 -74.074 0.293 -0.295 0.438 0.584
C4 C5 #7 C6 #8 N3 2 1 1 45 0 168.216 0.028 0.000 0.000 0.300
C4 C5 #7 C8 #10 H4 2 1 1 5 0 -65.928 -0.113 0.321 -0.411 0.144
C4 C5 #7 C8 #10 H5 2 1 1 5 0 174.486 0.000 0.321 -0.411 0.144
C4 C5 #7 C8 #10 H6 2 1 1 5 0 54.230 -0.013 0.321 -0.411 0.144
C4 C5 #7 N2 #13 O4 2 1 45 32 0 98.441 0.071 0.000 0.000 0.100
C4 C5 #7 N2 #13 O5 2 1 45 32 0 -78.625 0.022 0.000 0.000 0.100
C5 C6 #8 C1 #3 O1 1 1 3 7 0 133.300 0.490 0.825 0.139 0.325
C5 C6 #8 C9 #11 H7 1 1 1 5 0 45.453 0.260 0.639 -0.630 0.264
C5 C6 #8 C9 #11 H8 1 1 1 5 0 -74.907 -0.146 0.639 -0.630 0.264
C5 C6 #8 C9 #11 H9 1 1 1 5 0 165.156 0.007 0.639 -0.630 0.264
C5 C6 #8 N3 #14 O6 1 1 45 32 0 162.487 0.020 0.000 0.000 0.100
C5 C6 #8 N3 #14 O7 1 1 45 32 0 -12.616 0.089 0.000 0.000 0.100
C6 C1 #3 C2 #4 C7 1 3 1 1 0 -98.326 0.605 0.103 0.177 0.545
C6 C1 #3 C2 #4 N1 1 3 1 45 0 144.911 0.347 0.000 0.000 0.550
C6 C5 #7 C8 #10 H4 1 1 1 5 0 170.828 0.003 0.639 -0.630 0.264
C6 C5 #7 C8 #10 H5 1 1 1 5 0 51.243 0.150 0.639 -0.630 0.264
C6 C5 #7 C8 #10 H6 1 1 1 5 0 -69.013 -0.101 0.639 -0.630 0.264
C6 C5 #7 N2 #13 O4 1 1 45 32 0 -144.198 0.065 0.000 0.000 0.100
C6 C5 #7 N2 #13 O5 1 1 45 32 0 38.736 0.028 0.000 0.000 0.100
C7 C2 #4 C1 #3 O1 1 1 3 7 0 74.976 0.697 0.825 0.139 0.325
C7 C2 #4 N1 #12 O2 1 1 45 32 0 166.254 0.012 0.000 0.000 0.100
C7 C2 #4 N1 #12 O3 1 1 45 32 0 -11.948 0.091 0.000 0.000 0.100
C8 C5 #7 C6 #8 C9 1 1 1 1 0 51.423 0.516 0.103 0.681 0.332
C8 C5 #7 C6 #8 N3 1 1 1 45 0 -66.288 0.008 0.000 0.000 0.300
C8 C5 #7 N2 #13 O4 1 1 45 32 0 -22.482 0.069 0.000 0.000 0.100
C8 C5 #7 N2 #13 O5 1 1 45 32 0 160.453 0.024 0.000 0.000 0.100
C9 C6 #8 C1 #3 O1 1 1 3 7 0 -103.417 0.716 0.825 0.139 0.325
C9 C6 #8 C5 #7 N2 1 1 1 45 0 172.126 0.013 0.000 0.000 0.300
C9 C6 #8 N3 #14 O6 1 1 45 32 0 41.069 0.023 0.000 0.000 0.100
C9 C6 #8 N3 #14 O7 1 1 45 32 0 -134.034 0.087 0.000 0.000 0.100
N1 C2 #4 C1 #3 O1 45 1 3 7 0 -41.787 0.262 0.000 0.400 0.400
N1 C2 #4 C7 #9 H1 45 1 1 5 0 -170.078 0.020 0.000 0.000 0.300
N1 C2 #4 C7 #9 H2 45 1 1 5 0 70.611 0.023 0.000 0.000 0.300
N1 C2 #4 C7 #9 H3 45 1 1 5 0 -49.717 0.021 0.000 0.000 0.300
N2 C5 #7 C6 #8 N3 45 1 1 45 0 54.416 0.006 0.000 0.000 0.300
N2 C5 #7 C8 #10 H4 45 1 1 5 0 48.858 0.025 0.000 0.000 0.300
N2 C5 #7 C8 #10 H5 45 1 1 5 0 -70.728 0.023 0.000 0.000 0.300
N2 C5 #7 C8 #10 H6 45 1 1 5 0 169.017 0.024 0.000 0.000 0.300
N3 C6 #8 C1 #3 O1 45 1 3 7 0 9.330 0.387 0.000 0.400 0.400
N3 C6 #8 C9 #11 H7 45 1 1 5 0 167.682 0.030 0.000 0.000 0.300
N3 C6 #8 C9 #11 H8 45 1 1 5 0 47.322 0.032 0.000 0.000 0.300
N3 C6 #8 C9 #11 H9 45 1 1 5 0 -72.615 0.032 0.000 0.000 0.300
TOTAL TORSION STRAIN ENERGY = 1.7047
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-67.165 52.238 120.980 -68.742 -119.895 0.492
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
BR2 #2 BR1 #1 3.367 3.672 7.656 -3.984 0.882 4.332 0.389
C1 #3 BR1 #1 4.270 -0.154 0.118 -0.271 -2.841 4.175 0.157
C1 #3 BR2 #2 4.791 -0.101 0.026 -0.127 -3.380 4.175 0.157
C2 #4 BR2 #2 4.319 -0.147 0.095 -0.243 -2.755 4.157 0.156
C4 #6 C1 #3 2.895 2.122 3.379 -1.257 -1.068 4.095 0.067
C5 #7 BR1 #1 4.346 -0.145 0.088 -0.233 -2.358 4.157 0.156
C5 #7 C2 #4 3.082 0.576 1.240 -0.664 13.221 3.938 0.068
C6 #8 BR1 #1 4.752 -0.102 0.027 -0.129 -2.291 4.157 0.156
C6 #8 BR2 #2 4.256 -0.152 0.115 -0.267 -1.916 4.157 0.156
C6 #8 C3 #5 2.883 2.095 3.340 -1.245 -0.721 4.075 0.067
C7 #9 BR1 #1 3.273 1.203 2.671 -1.468 0.000 4.157 0.156
C7 #9 C4 #6 3.678 -0.020 0.239 -0.260 0.000 4.075 0.067
C7 #9 C5 #7 4.226 -0.058 0.027 -0.085 0.000 3.938 0.068
C7 #9 C6 #8 3.451 0.027 0.347 -0.320 0.000 3.938 0.068
C8 #10 BR2 #2 3.135 2.257 4.195 -1.938 0.000 4.157 0.156
C8 #10 C1 #3 3.928 -0.068 0.075 -0.143 0.000 3.961 0.068
C8 #10 C2 #4 4.491 -0.045 0.012 -0.057 0.000 3.938 0.068
C8 #10 C3 #5 3.812 -0.051 0.154 -0.206 0.000 4.075 0.067
C9 #11 BR1 #1 4.969 -0.081 0.015 -0.096 0.000 4.157 0.156
C9 #11 BR2 #2 4.669 -0.111 0.034 -0.145 0.000 4.157 0.156
C9 #11 C2 #4 3.164 0.374 0.936 -0.562 0.000 3.938 0.068
C9 #11 C3 #5 3.375 0.202 0.656 -0.453 0.000 4.075 0.067
C9 #11 C4 #6 3.174 0.609 1.282 -0.673 0.000 4.075 0.067
C9 #11 C7 #9 3.338 0.114 0.511 -0.397 0.000 3.938 0.068
C9 #11 C8 #10 2.954 1.051 1.922 -0.871 0.000 3.938 0.068
N1 #12 BR1 #1 3.274 1.441 3.066 -1.625 -6.592 4.193 0.163
N1 #12 BR2 #2 5.101 -0.077 0.012 -0.090 -5.671 4.193 0.163
N1 #12 C4 #6 3.529 0.080 0.456 -0.376 -1.569 4.115 0.069
N1 #12 C5 #7 4.096 -0.068 0.049 -0.117 24.242 3.984 0.070
N1 #12 C6 #8 3.776 -0.061 0.138 -0.198 15.683 3.984 0.070
N1 #12 C9 #11 4.609 -0.043 0.010 -0.054 0.000 3.984 0.070
N2 #13 BR1 #1 5.001 -0.086 0.016 -0.102 -5.784 4.193 0.163
N2 #13 BR2 #2 3.469 0.508 1.627 -1.119 -6.227 4.193 0.163
N2 #13 C1 #3 3.109 0.675 1.399 -0.723 28.247 4.006 0.070
N2 #13 C2 #4 3.723 -0.053 0.164 -0.217 30.931 3.984 0.070
N2 #13 C3 #5 3.328 0.338 0.887 -0.549 -1.663 4.115 0.069
N2 #13 C9 #11 3.936 -0.070 0.082 -0.151 0.000 3.984 0.070
N2 #13 N1 #12 4.209 -0.067 0.041 -0.108 49.872 4.028 0.072
N3 #14 C2 #4 3.893 -0.069 0.094 -0.162 22.199 3.984 0.070
N3 #14 C3 #5 4.356 -0.062 0.033 -0.095 -1.700 4.115 0.069
N3 #14 C4 #6 3.914 -0.062 0.130 -0.192 -1.417 4.115 0.069
N3 #14 C8 #10 3.119 0.592 1.276 -0.684 0.000 3.984 0.070
N3 #14 N2 #13 3.000 1.234 2.207 -0.973 52.240 4.028 0.072
O1 #15 C3 #5 3.667 -0.048 0.139 -0.187 1.077 3.916 0.061
O1 #15 C4 #6 4.080 -0.057 0.036 -0.093 1.292 3.916 0.061
O1 #15 C5 #7 3.595 -0.062 0.113 -0.175 -14.739 3.747 0.067
O1 #15 C7 #9 3.073 0.248 0.730 -0.482 0.000 3.747 0.067
O1 #15 C9 #11 3.336 -0.002 0.282 -0.284 0.000 3.747 0.067
O1 #15 N1 #12 2.743 1.703 2.816 -1.113 -40.647 3.805 0.067
O1 #15 N2 #13 3.824 -0.067 0.063 -0.130 -39.077 3.805 0.067
O1 #15 N3 #14 2.674 2.272 3.581 -1.309 -41.679 3.805 0.067
O2 #16 BR1 #1 3.529 0.083 0.804 -0.721 5.307 4.049 0.147
O2 #16 BR2 #2 4.835 -0.077 0.014 -0.092 3.888 4.049 0.147
O2 #16 C1 #3 2.993 0.577 1.244 -0.668 -19.066 3.823 0.068
O2 #16 C3 #5 2.758 2.370 3.689 -1.318 1.301 3.955 0.064
O2 #16 C4 #6 3.492 0.012 0.301 -0.290 1.375 3.955 0.064
O2 #16 C5 #7 4.046 -0.061 0.030 -0.091 -15.953 3.795 0.069
O2 #16 C6 #8 4.105 -0.058 0.025 -0.082 -12.518 3.795 0.069
O2 #16 C7 #9 3.644 -0.064 0.116 -0.180 0.000 3.795 0.069
O2 #16 N2 #13 3.744 -0.068 0.100 -0.168 -36.404 3.850 0.070
O2 #16 O1 #15 3.320 -0.057 0.182 -0.239 29.205 3.559 0.076
O3 #17 BR1 #1 3.929 -0.143 0.216 -0.359 4.774 4.049 0.147
O3 #17 C1 #3 3.239 0.117 0.518 -0.401 -17.640 3.823 0.068
O3 #17 C3 #5 3.514 0.002 0.280 -0.278 1.025 3.955 0.064
O3 #17 C7 #9 2.670 2.308 3.644 -1.337 0.000 3.795 0.069
O3 #17 O1 #15 3.213 -0.024 0.271 -0.295 30.160 3.559 0.076
O4 #18 BR2 #2 3.588 0.013 0.660 -0.647 5.221 4.049 0.147
O4 #18 C1 #3 4.337 -0.046 0.013 -0.060 -17.634 3.823 0.068
O4 #18 C3 #5 4.283 -0.053 0.023 -0.076 1.124 3.955 0.064
O4 #18 C4 #6 3.194 0.324 0.840 -0.516 1.126 3.955 0.064
O4 #18 C6 #8 3.619 -0.062 0.126 -0.188 -10.631 3.795 0.069
O4 #18 C8 #10 2.707 1.983 3.209 -1.226 0.000 3.795 0.069
O4 #18 N3 #14 3.864 -0.070 0.067 -0.137 -35.282 3.850 0.070
O5 #19 BR2 #2 4.281 -0.133 0.072 -0.204 4.385 4.049 0.147
O5 #19 C1 #3 2.748 1.797 2.952 -1.155 -27.653 3.823 0.068
O5 #19 C2 #4 3.400 -0.011 0.271 -0.282 -21.991 3.795 0.069
O5 #19 C3 #5 3.411 0.060 0.397 -0.337 1.407 3.955 0.064
O5 #19 C4 #6 2.985 0.923 1.719 -0.796 1.203 3.955 0.064
O5 #19 C6 #8 2.803 1.311 2.292 -0.982 -13.675 3.795 0.069
O5 #19 C8 #10 3.634 -0.064 0.120 -0.183 0.000 3.795 0.069
O5 #19 C9 #11 4.329 -0.046 0.012 -0.058 0.000 3.795 0.069
O5 #19 N1 #12 3.491 -0.027 0.238 -0.265 -39.001 3.850 0.070
O5 #19 N3 #14 3.136 0.299 0.829 -0.530 -43.342 3.850 0.070
O5 #19 O1 #15 3.166 -0.001 0.324 -0.325 30.600 3.559 0.076
O5 #19 O2 #16 2.916 0.402 1.023 -0.621 30.275 3.620 0.076
O6 #20 C1 #3 2.990 0.585 1.256 -0.671 -19.082 3.823 0.068
O6 #20 C5 #7 3.685 -0.067 0.100 -0.167 -13.119 3.795 0.069
O6 #20 C8 #10 4.119 -0.057 0.024 -0.081 0.000 3.795 0.069
O6 #20 C9 #11 2.688 2.146 3.427 -1.282 0.000 3.795 0.069
O6 #20 N2 #13 4.225 -0.055 0.021 -0.076 -32.302 3.850 0.070
O6 #20 O1 #15 2.865 0.405 1.025 -0.620 33.767 3.559 0.076
O7 #21 C1 #3 3.325 0.043 0.381 -0.339 -17.189 3.823 0.068
O7 #21 C4 #6 4.257 -0.055 0.025 -0.079 1.131 3.955 0.064
O7 #21 C5 #7 2.758 1.596 2.684 -1.088 -17.454 3.795 0.069
O7 #21 C8 #10 3.068 0.340 0.889 -0.549 0.000 3.795 0.069
O7 #21 C9 #11 3.473 -0.037 0.209 -0.246 0.000 3.795 0.069
O7 #21 N2 #13 2.647 2.993 4.563 -1.570 -51.205 3.850 0.070
O7 #21 O1 #15 3.503 -0.075 0.093 -0.168 27.702 3.559 0.076
O7 #21 O4 #18 3.199 0.012 0.353 -0.341 27.633 3.620 0.076
O7 #21 O5 #19 2.901 0.439 1.081 -0.642 30.425 3.620 0.076
H1 #22 BR1 #1 3.478 -0.004 0.227 -0.231 0.000 3.900 0.055
H1 #22 C1 #3 2.883 0.187 0.433 -0.246 0.000 3.633 0.027
H1 #22 C3 #5 2.770 0.534 0.909 -0.375 0.000 3.793 0.025
H1 #22 C4 #6 3.643 -0.023 0.041 -0.064 0.000 3.793 0.025
H1 #22 C6 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H1 #22 C9 #11 2.794 0.270 0.560 -0.290 0.000 3.599 0.028
H1 #22 N1 #12 3.475 -0.024 0.055 -0.079 0.000 3.667 0.028
H2 #23 BR1 #1 4.329 -0.041 0.014 -0.055 0.000 3.900 0.055
H2 #23 C1 #3 2.620 0.696 1.150 -0.455 0.000 3.633 0.027
H2 #23 C3 #5 3.515 -0.017 0.064 -0.081 0.000 3.793 0.025
H2 #23 C6 #8 3.729 -0.027 0.018 -0.045 0.000 3.599 0.028
H2 #23 C9 #11 3.612 -0.028 0.027 -0.055 0.000 3.599 0.028
H2 #23 N1 #12 2.862 0.247 0.524 -0.277 0.000 3.667 0.028
H2 #23 O1 #15 2.759 0.076 0.298 -0.223 0.000 3.280 0.036
H2 #23 O3 #17 2.702 0.195 0.483 -0.288 0.000 3.368 0.034
H3 #24 BR1 #1 2.974 0.681 1.316 -0.634 0.000 3.900 0.055
H3 #24 C1 #3 3.455 -0.024 0.052 -0.076 0.000 3.633 0.027
H3 #24 C3 #5 2.953 0.227 0.476 -0.249 0.000 3.793 0.025
H3 #24 N1 #12 2.714 0.513 0.902 -0.389 0.000 3.667 0.028
H3 #24 O3 #17 2.580 0.403 0.791 -0.388 0.000 3.368 0.034
H4 #25 BR2 #2 2.837 1.253 2.112 -0.859 0.000 3.900 0.055
H4 #25 C4 #6 2.950 0.230 0.481 -0.251 0.000 3.793 0.025
H4 #25 C6 #8 3.535 -0.028 0.035 -0.063 0.000 3.599 0.028
H4 #25 N2 #13 2.725 0.486 0.865 -0.379 0.000 3.667 0.028
H4 #25 O4 #18 2.436 0.842 1.401 -0.560 0.000 3.368 0.034
H5 #26 BR2 #2 4.208 -0.046 0.020 -0.067 0.000 3.900 0.055
H5 #26 C4 #6 3.557 -0.020 0.055 -0.075 0.000 3.793 0.025
H5 #26 C6 #8 2.767 0.311 0.620 -0.309 0.000 3.599 0.028
H5 #26 C9 #11 3.163 0.009 0.139 -0.130 0.000 3.599 0.028
H5 #26 N2 #13 2.880 0.224 0.490 -0.266 0.000 3.667 0.028
H5 #26 N3 #14 2.749 0.434 0.792 -0.358 0.000 3.667 0.028
H5 #26 O4 #18 2.972 0.007 0.163 -0.156 0.000 3.368 0.034
H5 #26 O6 #20 3.653 -0.028 0.012 -0.040 0.000 3.368 0.034
H5 #26 O7 #21 2.488 0.651 1.139 -0.489 0.000 3.368 0.034
H6 #27 BR2 #2 3.215 0.184 0.569 -0.385 0.000 3.900 0.055
H6 #27 C3 #5 3.902 -0.024 0.017 -0.041 0.000 3.793 0.025
H6 #27 C4 #6 2.827 0.416 0.746 -0.330 0.000 3.793 0.025
H6 #27 C6 #8 2.891 0.155 0.387 -0.233 0.000 3.599 0.028
H6 #27 C9 #11 2.691 0.456 0.825 -0.369 0.000 3.599 0.028
H6 #27 N2 #13 3.482 -0.024 0.053 -0.078 0.000 3.667 0.028
H6 #27 N3 #14 3.632 -0.028 0.031 -0.059 0.000 3.667 0.028
H7 #28 BR1 #1 4.233 -0.045 0.019 -0.064 0.000 3.900 0.055
H7 #28 BR2 #2 4.106 -0.050 0.028 -0.078 0.000 3.900 0.055
H7 #28 C1 #3 2.922 0.149 0.374 -0.226 0.000 3.633 0.027
H7 #28 C2 #4 3.036 0.054 0.224 -0.170 0.000 3.599 0.028
H7 #28 C3 #5 2.910 0.281 0.555 -0.274 0.000 3.793 0.025
H7 #28 C4 #6 2.807 0.454 0.799 -0.345 0.000 3.793 0.025
H7 #28 C5 #7 2.740 0.356 0.685 -0.328 0.000 3.599 0.028
H7 #28 C7 #9 3.054 0.046 0.210 -0.163 0.000 3.599 0.028
H7 #28 C8 #10 3.088 0.032 0.184 -0.152 0.000 3.599 0.028
H7 #28 N3 #14 3.426 -0.021 0.065 -0.086 0.000 3.667 0.028
H7 #28 H1 #22 2.304 0.210 0.434 -0.224 0.000 2.970 0.022
H7 #28 H6 #27 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H8 #29 C1 #3 3.455 -0.024 0.052 -0.076 0.000 3.633 0.027
H8 #29 C4 #6 3.813 -0.025 0.023 -0.048 0.000 3.793 0.025
H8 #29 C5 #7 2.966 0.095 0.292 -0.197 0.000 3.599 0.028
H8 #29 C8 #10 2.773 0.302 0.606 -0.304 0.000 3.599 0.028
H8 #29 N3 #14 2.600 0.850 1.361 -0.511 0.000 3.667 0.028
H8 #29 O6 #20 2.735 0.156 0.422 -0.266 0.000 3.368 0.034
H8 #29 O7 #21 3.445 -0.034 0.026 -0.059 0.000 3.368 0.034
H8 #29 H5 #26 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H8 #29 H6 #27 2.372 0.132 0.317 -0.186 0.000 2.970 0.022
H9 #30 C1 #3 2.624 0.683 1.134 -0.450 0.000 3.633 0.027
H9 #30 C2 #4 3.309 -0.017 0.081 -0.097 0.000 3.599 0.028
H9 #30 C3 #5 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025
H9 #30 C4 #6 4.026 -0.022 0.011 -0.033 0.000 3.793 0.025
H9 #30 C5 #7 3.522 -0.028 0.037 -0.065 0.000 3.599 0.028
H9 #30 C7 #9 3.083 0.034 0.188 -0.154 0.000 3.599 0.028
H9 #30 N3 #14 2.807 0.328 0.641 -0.314 0.000 3.667 0.028
H9 #30 O1 #15 3.147 -0.034 0.061 -0.095 0.000 3.280 0.036
H9 #30 O6 #20 2.588 0.384 0.763 -0.380 0.000 3.368 0.034
H9 #30 H1 #22 2.546 0.025 0.143 -0.118 0.000 2.970 0.022
H9 #30 H2 #23 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,3,5,6-TETRAMETHYL-R-2,4,C-5,T-6-TETRANITROCYCLOHEX-3-ENON 981051409
New Structure Name/Conformational Index: DAVXED
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=OR C2 #2 CR C3 #3 C=C C4 #4 C=C
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2
N3 #13 NO2 N4 #14 NO2 O1 #15 O=CR O2 #16 O2N
O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N
O7 #21 O2N O8 #22 O2N O9 #23 O2N H1 #24 HC
H2 #25 HC H3 #26 HC H4 #27 HC H5 #28 HC
H6 #29 HC H7 #30 HC H8 #31 HC H9 #32 HC
H10 #33 HC H11 #34 HC H12 #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 1 C3 #3 2 C4 #4 2
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45
N3 #13 45 N4 #14 45 O1 #15 7 O2 #16 32
O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32
O7 #21 32 O8 #22 32 O9 #23 32 H1 #24 5
H2 #25 5 H3 #26 5 H4 #27 5 H5 #28 5
H6 #29 5 H7 #30 5 H8 #31 5 H9 #32 5
H10 #33 5 H11 #34 5 H12 #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000
N3 #13 0.000 N4 #14 0.000 O1 #15 0.000 O2 #16 0.000
O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000
O7 #21 0.000 O8 #22 0.000 O9 #23 0.000 H1 #24 0.000
H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000
H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000
H10 #33 0.000 H11 #34 0.000 H12 #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.448 C2 #2 0.439 C3 #3 -0.276 C4 #4 0.066
C5 #5 0.378 C6 #6 0.301 C7 #7 0.000 C8 #8 0.138
C9 #9 0.000 C10 #10 0.000 N1 #11 0.800 N2 #12 0.836
N3 #13 0.800 N4 #14 0.800 O1 #15 -0.570 O2 #16 -0.520
O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520
O7 #21 -0.520 O8 #22 -0.520 O9 #23 -0.520 H1 #24 0.000
H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000
H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000
H10 #33 0.000 H11 #34 0.000 H12 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -64.35189
Bond Stretching 8.87274
Angle Bending 11.24043
Out-of-Plane Bending 0.64731
Stretch-Bend 2.90200
Bond Torsion
Rotatable Bonds 6.53741
Ring Bonds 2.75909
Total Torsion 9.29650
Nonbonded
vdW Repulsion 123.56144
vdW Attraction -69.99299
Net vdW 53.56845
Electrostatic -150.87931
RMS gradient = 3.21E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 3 1 0 1.543 1.492 0.051 0.713 4.190
C1 #1 C6 #6 3 1 0 1.540 1.492 0.048 0.632 4.190
C1 #1 O1 #15 3 7 0 1.237 1.222 0.015 0.199 12.950
C2 #2 C3 #3 1 2 0 1.536 1.482 0.054 0.867 4.539
C2 #2 C7 #7 1 1 0 1.542 1.508 0.034 0.326 4.258
C2 #2 N1 #11 1 45 0 1.549 1.480 0.069 1.163 3.844
C3 #3 C4 #4 2 2 0 1.356 1.333 0.023 0.333 9.505
C3 #3 C8 #8 2 1 0 1.521 1.482 0.039 0.456 4.539
C4 #4 C5 #5 2 1 0 1.519 1.482 0.037 0.413 4.539
C4 #4 N2 #12 2 45 0 1.450 1.430 0.020 0.131 4.725
C5 #5 C6 #6 1 1 0 1.560 1.508 0.052 0.750 4.258
C5 #5 C9 #9 1 1 0 1.561 1.508 0.053 0.776 4.258
C5 #5 N3 #13 1 45 0 1.541 1.480 0.061 0.900 3.844
C6 #6 C10 #10 1 1 0 1.554 1.508 0.046 0.589 4.258
C6 #6 N4 #14 1 45 0 1.527 1.480 0.047 0.554 3.844
C7 #7 H10 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #7 H11 #34 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #7 H12 #35 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #8 H7 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #8 H8 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #8 H9 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #9 H1 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C9 #9 H2 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #9 H3 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #10 H4 #27 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #10 H5 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #10 H6 #29 1 5 0 1.098 1.093 0.005 0.008 4.766
N1 #11 O2 #16 45 32 0 1.237 1.233 0.004 0.010 9.420
N1 #11 O3 #17 45 32 0 1.238 1.233 0.005 0.017 9.420
N2 #12 O4 #18 45 32 0 1.232 1.233 -0.001 0.001 9.420
N2 #12 O5 #19 45 32 0 1.234 1.233 0.001 0.001 9.420
N3 #13 O6 #20 45 32 0 1.234 1.233 0.001 0.000 9.420
N3 #13 O7 #21 45 32 0 1.235 1.233 0.002 0.003 9.420
N4 #14 O8 #22 45 32 0 1.235 1.233 0.002 0.004 9.420
N4 #14 O9 #23 45 32 0 1.234 1.233 0.001 0.000 9.420
TOTAL BOND STRAIN ENERGY = 8.8727
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 3 1 0 120.396 118.016 2.380 0.141 1.151
C2 C1 #1 O1 1 3 7 0 120.022 124.410 -4.388 0.408 0.938
C6 C1 #1 O1 1 3 7 0 119.329 124.410 -5.081 0.550 0.938
C1 C2 #2 C3 3 1 2 0 114.493 104.829 9.664 1.273 0.667
C1 C2 #2 C7 3 1 1 0 109.979 107.517 2.462 0.101 0.777
C1 C2 #2 N1 3 1 45 0 103.260 104.281 -1.021 0.028 1.221
C3 C2 #2 C7 2 1 1 0 112.456 109.445 3.011 0.143 0.736
C3 C2 #2 N1 2 1 45 0 107.867 103.978 3.889 0.397 1.232
C7 C2 #2 N1 1 1 45 0 108.182 105.028 3.154 0.255 1.197
C2 C3 #3 C4 1 2 2 0 120.758 122.141 -1.383 0.028 0.672
C2 C3 #3 C8 1 2 1 0 115.080 118.043 -2.963 0.148 0.752
C4 C3 #3 C8 2 2 1 0 124.151 122.141 2.010 0.059 0.672
C3 C4 #4 C5 2 2 1 0 128.761 122.141 6.620 0.616 0.672
C3 C4 #4 N2 2 2 45 0 117.613 109.231 8.382 1.731 1.194
C5 C4 #4 N2 1 2 45 0 113.580 109.921 3.659 0.321 1.121
C4 C5 #5 C6 2 1 1 0 112.080 109.445 2.635 0.110 0.736
C4 C5 #5 C9 2 1 1 0 113.245 109.445 3.800 0.227 0.736
C4 C5 #5 N3 2 1 45 0 105.316 103.978 1.338 0.048 1.232
C6 C5 #5 C9 1 1 1 0 112.436 109.608 2.828 0.146 0.851
C6 C5 #5 N3 1 1 45 0 105.877 105.028 0.849 0.019 1.197
C9 C5 #5 N3 1 1 45 0 107.214 105.028 2.186 0.123 1.197
C1 C6 #6 C5 3 1 1 0 115.455 107.517 7.938 1.014 0.777
C1 C6 #6 C10 3 1 1 0 109.043 107.517 1.526 0.039 0.777
C1 C6 #6 N4 3 1 45 0 102.890 104.281 -1.391 0.052 1.221
C5 C6 #6 C10 1 1 1 0 114.226 109.608 4.618 0.385 0.851
C5 C6 #6 N4 1 1 45 0 106.983 105.028 1.955 0.099 1.197
C10 C6 #6 N4 1 1 45 0 107.292 105.028 2.264 0.132 1.197
C2 C7 #7 H10 1 1 5 0 112.365 110.549 1.816 0.045 0.636
C2 C7 #7 H11 1 1 5 0 112.250 110.549 1.701 0.040 0.636
C2 C7 #7 H12 1 1 5 0 111.653 110.549 1.104 0.017 0.636
H10 C7 #7 H11 5 1 5 0 106.111 108.836 -2.725 0.086 0.516
H10 C7 #7 H12 5 1 5 0 106.808 108.836 -2.028 0.047 0.516
H11 C7 #7 H12 5 1 5 0 107.275 108.836 -1.561 0.028 0.516
C3 C8 #8 H7 2 1 5 0 111.312 110.292 1.020 0.014 0.632
C3 C8 #8 H8 2 1 5 0 109.945 110.292 -0.347 0.002 0.632
C3 C8 #8 H9 2 1 5 0 113.486 110.292 3.194 0.138 0.632
H7 C8 #8 H8 5 1 5 0 108.201 108.836 -0.635 0.005 0.516
H7 C8 #8 H9 5 1 5 0 105.572 108.836 -3.264 0.123 0.516
H8 C8 #8 H9 5 1 5 0 108.092 108.836 -0.744 0.006 0.516
C5 C9 #9 H1 1 1 5 0 111.936 110.549 1.387 0.027 0.636
C5 C9 #9 H2 1 1 5 0 111.808 110.549 1.259 0.022 0.636
C5 C9 #9 H3 1 1 5 0 112.666 110.549 2.117 0.062 0.636
H1 C9 #9 H2 5 1 5 0 107.478 108.836 -1.358 0.021 0.516
H1 C9 #9 H3 5 1 5 0 106.274 108.836 -2.562 0.076 0.516
H2 C9 #9 H3 5 1 5 0 106.289 108.836 -2.547 0.075 0.516
C6 C10 #10 H4 1 1 5 0 111.610 110.549 1.061 0.016 0.636
C6 C10 #10 H5 1 1 5 0 112.201 110.549 1.652 0.038 0.636
C6 C10 #10 H6 1 1 5 0 112.104 110.549 1.555 0.033 0.636
H4 C10 #10 H5 5 1 5 0 108.023 108.836 -0.813 0.008 0.516
H4 C10 #10 H6 5 1 5 0 105.484 108.836 -3.352 0.130 0.516
H5 C10 #10 H6 5 1 5 0 107.054 108.836 -1.782 0.036 0.516
C2 N1 #11 O2 1 45 32 0 116.804 118.182 -1.378 0.053 1.260
C2 N1 #11 O3 1 45 32 0 118.530 118.182 0.348 0.003 1.260
O2 N1 #11 O3 32 45 32 0 124.627 128.036 -3.409 0.383 1.467
C4 N2 #12 O4 2 45 32 0 116.528 118.082 -1.554 0.069 1.294
C4 N2 #12 O5 2 45 32 0 116.718 118.082 -1.364 0.053 1.294
O4 N2 #12 O5 32 45 32 0 126.682 128.036 -1.354 0.060 1.467
C5 N3 #13 O6 1 45 32 0 116.409 118.182 -1.773 0.088 1.260
C5 N3 #13 O7 1 45 32 0 118.358 118.182 0.176 0.001 1.260
O6 N3 #13 O7 32 45 32 0 125.026 128.036 -3.010 0.298 1.467
C6 N4 #14 O8 1 45 32 0 116.395 118.182 -1.787 0.089 1.260
C6 N4 #14 O9 1 45 32 0 119.105 118.182 0.923 0.023 1.260
O8 N4 #14 O9 32 45 32 0 124.414 128.036 -3.622 0.433 1.467
TOTAL ANGLE STRAIN ENERGY = 11.2404
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 3 1 0 120.396 2.380 0.051 0.109 0.358
C6 C1 #1 C2 1 3 1 0 120.396 2.380 0.048 0.103 0.358
C2 C1 #1 O1 1 3 7 0 120.022 -4.388 0.051 -0.087 0.154
O1 C1 #1 C2 7 3 1 0 120.022 -4.388 0.015 -0.140 0.856
C6 C1 #1 O1 1 3 7 0 119.329 -5.081 0.048 -0.094 0.154
O1 C1 #1 C6 7 3 1 0 119.329 -5.081 0.015 -0.162 0.856
C1 C2 #2 C3 3 1 2 0 114.493 9.664 0.051 0.027 0.022
C3 C2 #2 C1 2 1 3 0 114.493 9.664 0.054 0.272 0.206
C1 C2 #2 C7 3 1 1 0 109.979 2.462 0.051 0.029 0.092
C7 C2 #2 C1 1 1 3 0 109.979 2.462 0.034 0.044 0.211
C1 C2 #2 N1 3 1 45 0 103.260 -1.021 0.051 -0.039 0.300
N1 C2 #2 C1 45 1 3 0 103.260 -1.021 0.069 -0.053 0.300
C3 C2 #2 C7 2 1 1 0 112.456 3.011 0.054 0.081 0.197
C7 C2 #2 C3 1 1 2 0 112.456 3.011 0.034 0.035 0.136
C3 C2 #2 N1 2 1 45 0 107.867 3.889 0.054 0.159 0.300
N1 C2 #2 C3 45 1 2 0 107.867 3.889 0.069 0.203 0.300
C7 C2 #2 N1 1 1 45 0 108.182 3.154 0.034 0.080 0.300
N1 C2 #2 C7 45 1 1 0 108.182 3.154 0.069 0.165 0.300
C2 C3 #3 C4 1 2 2 0 120.758 -1.383 0.054 -0.038 0.203
C4 C3 #3 C2 2 2 1 0 120.758 -1.383 0.023 -0.016 0.207
C2 C3 #3 C8 1 2 1 0 115.080 -2.963 0.054 -0.101 0.250
C8 C3 #3 C2 1 2 1 0 115.080 -2.963 0.039 -0.072 0.250
C4 C3 #3 C8 2 2 1 0 124.151 2.010 0.023 0.024 0.207
C8 C3 #3 C4 1 2 2 0 124.151 2.010 0.039 0.040 0.203
C3 C4 #4 C5 2 2 1 0 128.761 6.620 0.023 0.078 0.207
C5 C4 #4 C3 1 2 2 0 128.761 6.620 0.037 0.125 0.203
C3 C4 #4 N2 2 2 45 0 117.613 8.382 0.023 0.143 0.300
N2 C4 #4 C3 45 2 2 0 117.613 8.382 0.020 0.126 0.300
C5 C4 #4 N2 1 2 45 0 113.580 3.659 0.037 0.102 0.300
N2 C4 #4 C5 45 2 1 0 113.580 3.659 0.020 0.055 0.300
C4 C5 #5 C6 2 1 1 0 112.080 2.635 0.037 0.048 0.197
C6 C5 #5 C4 1 1 2 0 112.080 2.635 0.052 0.047 0.136
C4 C5 #5 C9 2 1 1 0 113.245 3.800 0.037 0.069 0.197
C9 C5 #5 C4 1 1 2 0 113.245 3.800 0.053 0.069 0.136
C4 C5 #5 N3 2 1 45 0 105.316 1.338 0.037 0.037 0.300
N3 C5 #5 C4 45 1 2 0 105.316 1.338 0.061 0.061 0.300
C6 C5 #5 C9 1 1 1 0 112.436 2.828 0.052 0.076 0.206
C9 C5 #5 C6 1 1 1 0 112.436 2.828 0.053 0.078 0.206
C6 C5 #5 N3 1 1 45 0 105.877 0.849 0.052 0.033 0.300
N3 C5 #5 C6 45 1 1 0 105.877 0.849 0.061 0.039 0.300
C9 C5 #5 N3 1 1 45 0 107.214 2.186 0.053 0.087 0.300
N3 C5 #5 C9 45 1 1 0 107.214 2.186 0.061 0.100 0.300
C1 C6 #6 C5 3 1 1 0 115.455 7.938 0.048 0.088 0.092
C5 C6 #6 C1 1 1 3 0 115.455 7.938 0.052 0.219 0.211
C1 C6 #6 C10 3 1 1 0 109.043 1.526 0.048 0.017 0.092
C10 C6 #6 C1 1 1 3 0 109.043 1.526 0.046 0.037 0.211
C1 C6 #6 N4 3 1 45 0 102.890 -1.391 0.048 -0.050 0.300
N4 C6 #6 C1 45 1 3 0 102.890 -1.391 0.047 -0.049 0.300
C5 C6 #6 C10 1 1 1 0 114.226 4.618 0.052 0.125 0.206
C10 C6 #6 C5 1 1 1 0 114.226 4.618 0.046 0.110 0.206
C5 C6 #6 N4 1 1 45 0 106.983 1.955 0.052 0.077 0.300
N4 C6 #6 C5 45 1 1 0 106.983 1.955 0.047 0.069 0.300
C10 C6 #6 N4 1 1 45 0 107.292 2.264 0.046 0.078 0.300
N4 C6 #6 C10 45 1 1 0 107.292 2.264 0.047 0.080 0.300
C2 C7 #7 H10 1 1 5 0 112.365 1.816 0.034 0.035 0.227
H10 C7 #7 C2 5 1 1 0 112.365 1.816 0.000 0.000 0.070
C2 C7 #7 H11 1 1 5 0 112.250 1.701 0.034 0.033 0.227
H11 C7 #7 C2 5 1 1 0 112.250 1.701 0.004 0.001 0.070
C2 C7 #7 H12 1 1 5 0 111.653 1.104 0.034 0.021 0.227
H12 C7 #7 C2 5 1 1 0 111.653 1.104 0.004 0.001 0.070
H10 C7 #7 H11 5 1 5 0 106.111 -2.725 0.000 0.000 0.115
H11 C7 #7 H10 5 1 5 0 106.111 -2.725 0.004 -0.003 0.115
H10 C7 #7 H12 5 1 5 0 106.808 -2.028 0.000 0.000 0.115
H12 C7 #7 H10 5 1 5 0 106.808 -2.028 0.004 -0.002 0.115
H11 C7 #7 H12 5 1 5 0 107.275 -1.561 0.004 -0.002 0.115
H12 C7 #7 H11 5 1 5 0 107.275 -1.561 0.004 -0.002 0.115
C3 C8 #8 H7 2 1 5 0 111.312 1.020 0.039 0.023 0.234
H7 C8 #8 C3 5 1 2 0 111.312 1.020 0.001 0.000 0.088
C3 C8 #8 H8 2 1 5 0 109.945 -0.347 0.039 -0.008 0.234
H8 C8 #8 C3 5 1 2 0 109.945 -0.347 0.002 0.000 0.088
C3 C8 #8 H9 2 1 5 0 113.486 3.194 0.039 0.073 0.234
H9 C8 #8 C3 5 1 2 0 113.486 3.194 0.000 0.000 0.088
H7 C8 #8 H8 5 1 5 0 108.201 -0.635 0.001 0.000 0.115
H8 C8 #8 H7 5 1 5 0 108.201 -0.635 0.002 0.000 0.115
H7 C8 #8 H9 5 1 5 0 105.572 -3.264 0.001 -0.001 0.115
H9 C8 #8 H7 5 1 5 0 105.572 -3.264 0.000 0.000 0.115
H8 C8 #8 H9 5 1 5 0 108.092 -0.744 0.002 0.000 0.115
H9 C8 #8 H8 5 1 5 0 108.092 -0.744 0.000 0.000 0.115
C5 C9 #9 H1 1 1 5 0 111.936 1.387 0.053 0.042 0.227
H1 C9 #9 C5 5 1 1 0 111.936 1.387 0.003 0.001 0.070
C5 C9 #9 H2 1 1 5 0 111.808 1.259 0.053 0.038 0.227
H2 C9 #9 C5 5 1 1 0 111.808 1.259 0.003 0.001 0.070
C5 C9 #9 H3 1 1 5 0 112.666 2.117 0.053 0.064 0.227
H3 C9 #9 C5 5 1 1 0 112.666 2.117 0.004 0.001 0.070
H1 C9 #9 H2 5 1 5 0 107.478 -1.358 0.003 -0.001 0.115
H2 C9 #9 H1 5 1 5 0 107.478 -1.358 0.003 -0.001 0.115
H1 C9 #9 H3 5 1 5 0 106.274 -2.562 0.003 -0.002 0.115
H3 C9 #9 H1 5 1 5 0 106.274 -2.562 0.004 -0.003 0.115
H2 C9 #9 H3 5 1 5 0 106.289 -2.547 0.003 -0.002 0.115
H3 C9 #9 H2 5 1 5 0 106.289 -2.547 0.004 -0.003 0.115
C6 C10 #10 H4 1 1 5 0 111.610 1.061 0.046 0.028 0.227
H4 C10 #10 C6 5 1 1 0 111.610 1.061 0.003 0.001 0.070
C6 C10 #10 H5 1 1 5 0 112.201 1.652 0.046 0.043 0.227
H5 C10 #10 C6 5 1 1 0 112.201 1.652 0.002 0.001 0.070
C6 C10 #10 H6 1 1 5 0 112.104 1.555 0.046 0.041 0.227
H6 C10 #10 C6 5 1 1 0 112.104 1.555 0.005 0.001 0.070
H4 C10 #10 H5 5 1 5 0 108.023 -0.813 0.003 -0.001 0.115
H5 C10 #10 H4 5 1 5 0 108.023 -0.813 0.002 -0.001 0.115
H4 C10 #10 H6 5 1 5 0 105.484 -3.352 0.003 -0.003 0.115
H6 C10 #10 H4 5 1 5 0 105.484 -3.352 0.005 -0.005 0.115
H5 C10 #10 H6 5 1 5 0 107.054 -1.782 0.002 -0.001 0.115
H6 C10 #10 H5 5 1 5 0 107.054 -1.782 0.005 -0.002 0.115
C2 N1 #11 O2 1 45 32 0 116.804 -1.378 0.069 -0.072 0.300
O2 N1 #11 C2 32 45 1 0 116.804 -1.378 0.004 -0.004 0.300
C2 N1 #11 O3 1 45 32 0 118.530 0.348 0.069 0.018 0.300
O3 N1 #11 C2 32 45 1 0 118.530 0.348 0.005 0.001 0.300
O2 N1 #11 O3 32 45 32 0 124.627 -3.409 0.004 -0.010 0.300
O3 N1 #11 O2 32 45 32 0 124.627 -3.409 0.005 -0.013 0.300
C4 N2 #12 O4 2 45 32 0 116.528 -1.554 0.020 -0.023 0.300
O4 N2 #12 C4 32 45 2 0 116.528 -1.554 -0.001 0.002 0.300
C4 N2 #12 O5 2 45 32 0 116.718 -1.364 0.020 -0.021 0.300
O5 N2 #12 C4 32 45 2 0 116.718 -1.364 0.001 -0.001 0.300
O4 N2 #12 O5 32 45 32 0 126.682 -1.354 -0.001 0.001 0.300
O5 N2 #12 O4 32 45 32 0 126.682 -1.354 0.001 -0.001 0.300
C5 N3 #13 O6 1 45 32 0 116.409 -1.773 0.061 -0.081 0.300
O6 N3 #13 C5 32 45 1 0 116.409 -1.773 0.001 -0.001 0.300
C5 N3 #13 O7 1 45 32 0 118.358 0.176 0.061 0.008 0.300
O7 N3 #13 C5 32 45 1 0 118.358 0.176 0.002 0.000 0.300
O6 N3 #13 O7 32 45 32 0 125.026 -3.010 0.001 -0.001 0.300
O7 N3 #13 O6 32 45 32 0 125.026 -3.010 0.002 -0.005 0.300
C6 N4 #14 O8 1 45 32 0 116.395 -1.787 0.047 -0.063 0.300
O8 N4 #14 C6 32 45 1 0 116.395 -1.787 0.002 -0.003 0.300
C6 N4 #14 O9 1 45 32 0 119.105 0.923 0.047 0.033 0.300
O9 N4 #14 C6 32 45 1 0 119.105 0.923 0.001 0.001 0.300
O8 N4 #14 O9 32 45 32 0 124.414 -3.622 0.002 -0.007 0.300
O9 N4 #14 O8 32 45 32 0 124.414 -3.622 0.001 -0.002 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 2.9020
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O1 #15 1 3 1 7 5.040 0.081 0.146
C2 C1 O1 C6 #6 1 3 7 1 -5.021 0.081 0.146
C6 C1 O1 C2 #2 1 3 7 1 4.986 0.080 0.146
C2 C3 C4 C8 #8 1 2 2 1 1.048 0.001 0.030
C2 C3 C8 C4 #4 1 2 1 2 -0.994 0.001 0.030
C4 C3 C8 C2 #2 2 2 1 1 1.088 0.001 0.030
C3 C4 C5 N2 #12 2 2 1 45 -2.338 0.002 0.020
C3 C4 N2 C5 #5 2 2 45 1 2.058 0.002 0.020
C5 C4 N2 C3 #3 1 2 45 2 -1.989 0.002 0.020
C2 N1 O2 O3 #17 1 45 32 32 -1.898 0.012 0.150
C2 N1 O3 O2 #16 1 45 32 32 1.928 0.012 0.150
O2 N1 O3 C2 #2 32 45 32 1 -2.059 0.014 0.150
C4 N2 O4 O5 #19 2 45 32 32 -2.585 0.022 0.150
C4 N2 O5 O4 #18 2 45 32 32 2.589 0.022 0.150
O4 N2 O5 C4 #4 32 45 32 2 -2.884 0.027 0.150
C5 N3 O6 O7 #21 1 45 32 32 -4.375 0.063 0.150
C5 N3 O7 O6 #20 1 45 32 32 4.452 0.065 0.150
O6 N3 O7 C5 #5 32 45 32 1 -4.785 0.075 0.150
C6 N4 O8 O9 #23 1 45 32 32 -2.826 0.026 0.150
C6 N4 O9 O8 #22 1 45 32 32 2.897 0.028 0.150
O8 N4 O9 C6 #6 32 45 32 1 -3.068 0.031 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6473
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 3 1 2 2 0 0.287 -1.004 -0.577 -0.482 -0.427
C1 C2 #2 C3 #3 C8 3 1 2 1 0 -178.555 0.000 0.565 -0.554 0.234
C1 C2 #2 C7 #7 H10 3 1 1 5 0 -76.301 -0.104 -0.256 0.058 0.000
C1 C2 #2 C7 #7 H11 3 1 1 5 0 164.191 -0.001 -0.256 0.058 0.000
C1 C2 #2 C7 #7 H12 3 1 1 5 0 43.684 -0.193 -0.256 0.058 0.000
C1 C2 #2 N1 #11 O2 3 1 45 32 0 69.632 0.006 0.000 0.000 0.100
C1 C2 #2 N1 #11 O3 3 1 45 32 0 -112.529 0.096 0.000 0.000 0.100
C1 C6 #6 C5 #5 C4 3 1 1 2 0 -28.969 0.158 0.000 0.000 0.300
C1 C6 #6 C5 #5 C9 3 1 1 1 0 -157.893 0.023 0.066 -0.156 0.143
C1 C6 #6 C5 #5 N3 3 1 1 45 0 85.344 0.114 0.000 0.000 0.300
C1 C6 #6 C10 #10 H4 3 1 1 5 0 -59.948 -0.149 -0.256 0.058 0.000
C1 C6 #6 C10 #10 H5 3 1 1 5 0 178.646 0.000 -0.256 0.058 0.000
C1 C6 #6 C10 #10 H6 3 1 1 5 0 58.140 -0.154 -0.256 0.058 0.000
C1 C6 #6 N4 #14 O8 3 1 45 32 0 64.453 0.001 0.000 0.000 0.100
C1 C6 #6 N4 #14 O9 3 1 45 32 0 -118.782 0.100 0.000 0.000 0.100
C2 C1 #1 C6 #6 C5 1 3 1 1 0 33.644 0.370 0.103 0.177 0.545
C2 C1 #1 C6 #6 C10 1 3 1 1 0 163.815 0.108 0.103 0.177 0.545
C2 C1 #1 C6 #6 N4 1 3 1 45 0 -82.510 0.170 0.000 0.000 0.550
C2 C3 #3 C4 #4 C5 1 2 2 1 0 1.959 -0.389 -0.403 12.000 0.000
C2 C3 #3 C4 #4 N2 1 2 2 45 0 179.319 0.002 0.000 12.000 0.000
C2 C3 #3 C8 #8 H7 1 2 1 5 0 41.945 -0.037 0.000 -0.184 0.220
C2 C3 #3 C8 #8 H8 1 2 1 5 0 -77.939 -0.131 0.000 -0.184 0.220
C2 C3 #3 C8 #8 H9 1 2 1 5 0 160.871 0.031 0.000 -0.184 0.220
C3 C2 #2 C1 #1 C6 2 1 3 1 0 -18.506 0.431 0.000 0.000 0.550
C3 C2 #2 C1 #1 O1 2 1 3 7 0 167.317 0.056 -0.758 0.112 0.563
C3 C2 #2 C7 #7 H10 2 1 1 5 0 52.571 0.004 0.321 -0.411 0.144
C3 C2 #2 C7 #7 H11 2 1 1 5 0 -66.937 -0.120 0.321 -0.411 0.144
C3 C2 #2 C7 #7 H12 2 1 1 5 0 172.557 0.000 0.321 -0.411 0.144
C3 C2 #2 N1 #11 O2 2 1 45 32 0 -51.934 0.004 0.000 0.000 0.100
C3 C2 #2 N1 #11 O3 2 1 45 32 0 125.905 0.098 0.000 0.000 0.100
C3 C4 #4 C5 #5 C6 2 2 1 1 0 12.883 -1.035 -0.494 0.274 -0.630
C3 C4 #4 C5 #5 C9 2 2 1 1 0 141.381 -0.400 -0.494 0.274 -0.630
C3 C4 #4 C5 #5 N3 2 2 1 45 0 -101.775 -0.513 0.000 0.000 -0.650
C3 C4 #4 N2 #12 O4 2 2 45 32 0 115.398 1.805 0.000 2.212 0.000
C3 C4 #4 N2 #12 O5 2 2 45 32 0 -67.496 1.888 0.000 2.212 0.000
C4 C3 #3 C2 #2 C7 2 2 1 1 0 -126.195 -0.536 -0.494 0.274 -0.630
C4 C3 #3 C2 #2 N1 2 2 1 45 0 114.597 -0.637 0.000 0.000 -0.650
C4 C3 #3 C8 #8 H7 2 2 1 5 0 -136.854 -0.561 0.501 -0.410 -0.535
C4 C3 #3 C8 #8 H8 2 2 1 5 0 103.263 -0.634 0.501 -0.410 -0.535
C4 C3 #3 C8 #8 H9 2 2 1 5 0 -17.927 0.024 0.501 -0.410 -0.535
C4 C5 #5 C6 #6 C10 2 1 1 1 0 -156.590 0.250 -0.295 0.438 0.584
C4 C5 #5 C6 #6 N4 2 1 1 45 0 84.840 0.110 0.000 0.000 0.300
C4 C5 #5 C9 #9 H1 2 1 1 5 0 -53.729 -0.008 0.321 -0.411 0.144
C4 C5 #5 C9 #9 H2 2 1 1 5 0 -174.385 0.000 0.321 -0.411 0.144
C4 C5 #5 C9 #9 H3 2 1 1 5 0 65.979 -0.114 0.321 -0.411 0.144
C4 C5 #5 N3 #13 O6 2 1 45 32 0 52.372 0.004 0.000 0.000 0.100
C4 C5 #5 N3 #13 O7 2 1 45 32 0 -132.601 0.090 0.000 0.000 0.100
C5 C4 #4 C3 #3 C8 1 2 2 1 0 -179.308 0.002 -0.403 12.000 0.000
C5 C4 #4 N2 #12 O4 1 2 45 32 0 -66.847 1.860 0.000 2.200 0.000
C5 C4 #4 N2 #12 O5 1 2 45 32 0 110.258 1.936 0.000 2.200 0.000
C5 C6 #6 C1 #1 O1 1 1 3 7 0 -152.139 0.223 0.825 0.139 0.325
C5 C6 #6 C10 #10 H4 1 1 1 5 0 70.889 -0.117 0.639 -0.630 0.264
C5 C6 #6 C10 #10 H5 1 1 1 5 0 -50.517 0.163 0.639 -0.630 0.264
C5 C6 #6 C10 #10 H6 1 1 1 5 0 -171.024 0.003 0.639 -0.630 0.264
C5 C6 #6 N4 #14 O8 1 1 45 32 0 -57.614 0.000 0.000 0.000 0.100
C5 C6 #6 N4 #14 O9 1 1 45 32 0 119.151 0.100 0.000 0.000 0.100
C6 C1 #1 C2 #2 C7 1 3 1 1 0 109.247 0.695 0.103 0.177 0.545
C6 C1 #1 C2 #2 N1 1 3 1 45 0 -135.490 0.464 0.000 0.000 0.550
C6 C5 #5 C4 #4 N2 1 1 2 45 0 -164.566 0.000 0.000 0.000 0.000
C6 C5 #5 C9 #9 H1 1 1 1 5 0 74.585 -0.144 0.639 -0.630 0.264
C6 C5 #5 C9 #9 H2 1 1 1 5 0 -46.071 0.248 0.639 -0.630 0.264
C6 C5 #5 C9 #9 H3 1 1 1 5 0 -165.707 0.007 0.639 -0.630 0.264
C6 C5 #5 N3 #13 O6 1 1 45 32 0 -66.516 0.003 0.000 0.000 0.100
C6 C5 #5 N3 #13 O7 1 1 45 32 0 108.511 0.091 0.000 0.000 0.100
C7 C2 #2 C1 #1 O1 1 1 3 7 0 -64.930 0.707 0.825 0.139 0.325
C7 C2 #2 C3 #3 C8 1 1 2 1 0 54.963 0.533 0.419 0.296 0.282
C7 C2 #2 N1 #11 O2 1 1 45 32 0 -173.825 0.003 0.000 0.000 0.100
C7 C2 #2 N1 #11 O3 1 1 45 32 0 4.015 0.099 0.000 0.000 0.100
C8 C3 #3 C2 #2 N1 1 2 1 45 0 -64.245 0.000 0.000 0.000 0.000
C8 C3 #3 C4 #4 N2 1 2 2 45 0 -1.947 0.014 0.000 12.000 0.000
C9 C5 #5 C4 #4 N2 1 1 2 45 0 -36.068 0.000 0.000 0.000 0.000
C9 C5 #5 C6 #6 C10 1 1 1 1 0 74.486 0.743 0.103 0.681 0.332
C9 C5 #5 C6 #6 N4 1 1 1 45 0 -44.083 0.049 0.000 0.000 0.300
C9 C5 #5 N3 #13 O6 1 1 45 32 0 173.251 0.003 0.000 0.000 0.100
C9 C5 #5 N3 #13 O7 1 1 45 32 0 -11.721 0.091 0.000 0.000 0.100
C10 C6 #6 C1 #1 O1 1 1 3 7 0 -21.968 1.043 0.825 0.139 0.325
C10 C6 #6 C5 #5 N3 1 1 1 45 0 -42.277 0.060 0.000 0.000 0.300
C10 C6 #6 N4 #14 O8 1 1 45 32 0 179.400 0.000 0.000 0.000 0.100
C10 C6 #6 N4 #14 O9 1 1 45 32 0 -3.834 0.099 0.000 0.000 0.100
N1 C2 #2 C1 #1 O1 45 1 3 7 0 50.333 0.262 0.000 0.400 0.400
N1 C2 #2 C7 #7 H10 45 1 1 5 0 171.595 0.014 0.000 0.000 0.300
N1 C2 #2 C7 #7 H11 45 1 1 5 0 52.087 0.013 0.000 0.000 0.300
N1 C2 #2 C7 #7 H12 45 1 1 5 0 -68.419 0.014 0.000 0.000 0.300
N2 C4 #4 C5 #5 N3 45 2 1 45 0 80.777 0.000 0.000 0.000 0.000
N3 C5 #5 C6 #6 N4 45 1 1 45 0 -160.846 0.069 0.000 0.000 0.300
N3 C5 #5 C9 #9 H1 45 1 1 5 0 -169.452 0.022 0.000 0.000 0.300
N3 C5 #5 C9 #9 H2 45 1 1 5 0 69.891 0.020 0.000 0.000 0.300
N3 C5 #5 C9 #9 H3 45 1 1 5 0 -49.744 0.021 0.000 0.000 0.300
N4 C6 #6 C1 #1 O1 45 1 3 7 0 91.707 0.617 0.000 0.400 0.400
N4 C6 #6 C10 #10 H4 45 1 1 5 0 -170.717 0.017 0.000 0.000 0.300
N4 C6 #6 C10 #10 H5 45 1 1 5 0 67.877 0.013 0.000 0.000 0.300
N4 C6 #6 C10 #10 H6 45 1 1 5 0 -52.630 0.011 0.000 0.000 0.300
TOTAL TORSION STRAIN ENERGY = 9.2965
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-90.773 53.568 123.561 -69.993 -150.879 6.537
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.879 2.254 3.556 -1.302 2.521 4.095 0.067
C5 #5 C2 #2 3.096 0.538 1.184 -0.646 13.165 3.938 0.068
C6 #6 C3 #3 2.992 1.355 2.336 -0.981 -6.815 4.075 0.067
C7 #7 C4 #4 3.646 -0.009 0.266 -0.275 0.000 4.075 0.067
C7 #7 C5 #5 4.269 -0.056 0.024 -0.080 0.000 3.938 0.068
C7 #7 C6 #6 3.640 -0.044 0.182 -0.226 0.000 3.938 0.068
C8 #8 C1 #1 3.962 -0.068 0.068 -0.135 3.844 3.961 0.068
C8 #8 C5 #5 3.994 -0.067 0.056 -0.123 3.220 3.938 0.068
C8 #8 C6 #6 4.505 -0.044 0.012 -0.056 3.034 3.938 0.068
C8 #8 C7 #7 3.057 0.651 1.351 -0.700 0.000 3.938 0.068
C9 #9 C1 #1 3.959 -0.068 0.068 -0.136 0.000 3.961 0.068
C9 #9 C2 #2 4.466 -0.046 0.013 -0.059 0.000 3.938 0.068
C9 #9 C3 #3 3.801 -0.050 0.160 -0.210 0.000 4.075 0.067
C10 #10 C2 #2 3.960 -0.068 0.063 -0.131 0.000 3.938 0.068
C10 #10 C3 #3 4.441 -0.054 0.022 -0.076 0.000 4.075 0.067
C10 #10 C4 #4 3.913 -0.062 0.111 -0.173 0.000 4.075 0.067
C10 #10 C9 #9 3.286 0.173 0.612 -0.439 0.000 3.938 0.068
N1 #11 C4 #4 3.504 0.102 0.496 -0.394 3.710 4.115 0.069
N1 #11 C5 #5 4.109 -0.067 0.047 -0.114 24.165 3.984 0.070
N1 #11 C6 #6 3.750 -0.057 0.150 -0.207 15.787 3.984 0.070
N1 #11 C8 #8 3.060 0.786 1.558 -0.772 8.852 3.984 0.070
N2 #12 C1 #1 4.329 -0.059 0.026 -0.084 28.388 4.006 0.070
N2 #12 C2 #2 3.834 -0.066 0.114 -0.179 23.542 3.984 0.070
N2 #12 C6 #6 3.843 -0.066 0.110 -0.177 16.100 3.984 0.070
N2 #12 C8 #8 2.882 1.705 2.839 -1.133 9.810 3.984 0.070
N2 #12 C9 #9 2.848 1.953 3.174 -1.221 0.000 3.984 0.070
N3 #13 C1 #1 3.284 0.265 0.774 -0.509 26.769 4.006 0.070
N3 #13 C2 #2 3.851 -0.067 0.108 -0.174 29.918 3.984 0.070
N3 #13 C3 #3 3.415 0.200 0.665 -0.465 -15.888 4.115 0.069
N3 #13 C10 #10 2.821 2.180 3.479 -1.299 0.000 3.984 0.070
N3 #13 N1 #11 4.355 -0.060 0.026 -0.087 48.224 4.028 0.072
N3 #13 N2 #12 3.102 0.783 1.569 -0.786 52.813 4.028 0.072
N4 #14 C2 #2 3.249 0.293 0.818 -0.526 26.534 3.984 0.070
N4 #14 C3 #3 3.553 0.062 0.421 -0.360 -20.372 4.115 0.069
N4 #14 C4 #4 3.223 0.583 1.259 -0.676 4.029 4.115 0.069
N4 #14 C7 #7 3.604 -0.024 0.244 -0.268 0.000 3.984 0.070
N4 #14 C9 #9 2.821 2.179 3.478 -1.299 0.000 3.984 0.070
N4 #14 N1 #11 4.629 -0.046 0.012 -0.058 45.397 4.028 0.072
N4 #14 N2 #12 4.341 -0.061 0.027 -0.088 50.543 4.028 0.072
N4 #14 N3 #13 3.783 -0.058 0.160 -0.218 41.567 4.028 0.072
O1 #15 C3 #3 3.722 -0.054 0.116 -0.169 10.401 3.916 0.061
O1 #15 C4 #4 4.100 -0.056 0.034 -0.090 -3.019 3.916 0.061
O1 #15 C5 #5 3.710 -0.067 0.075 -0.142 -14.286 3.747 0.067
O1 #15 C7 #7 3.027 0.333 0.865 -0.532 0.000 3.747 0.067
O1 #15 C10 #10 2.724 1.530 2.577 -1.046 0.000 3.747 0.067
O1 #15 N1 #11 2.774 1.491 2.527 -1.036 -40.202 3.805 0.067
O1 #15 N3 #13 4.135 -0.055 0.023 -0.078 -36.172 3.805 0.067
O1 #15 N4 #14 3.107 0.273 0.773 -0.500 -35.960 3.805 0.067
O2 #16 C1 #1 2.894 0.937 1.765 -0.828 -19.705 3.823 0.068
O2 #16 C3 #3 2.831 1.775 2.892 -1.117 12.424 3.955 0.064
O2 #16 C4 #4 3.505 0.005 0.288 -0.283 -3.215 3.955 0.064
O2 #16 C5 #5 4.014 -0.062 0.033 -0.096 -16.080 3.795 0.069
O2 #16 C6 #6 3.931 -0.066 0.044 -0.110 -13.066 3.795 0.069
O2 #16 C7 #7 3.644 -0.065 0.115 -0.180 0.000 3.795 0.069
O2 #16 C8 #8 3.437 -0.025 0.238 -0.263 -6.844 3.795 0.069
O2 #16 N3 #13 3.821 -0.070 0.077 -0.147 -35.673 3.850 0.070
O2 #16 O1 #15 3.276 -0.046 0.214 -0.260 29.590 3.559 0.076
O3 #17 C1 #1 3.304 0.059 0.412 -0.353 -17.300 3.823 0.068
O3 #17 C3 #3 3.465 0.026 0.330 -0.304 10.182 3.955 0.064
O3 #17 C7 #7 2.650 2.503 3.905 -1.402 0.000 3.795 0.069
O3 #17 C8 #8 3.680 -0.067 0.102 -0.169 -6.398 3.795 0.069
O3 #17 O1 #15 3.330 -0.059 0.175 -0.234 29.120 3.559 0.076
O4 #18 C3 #3 3.271 0.201 0.643 -0.442 10.778 3.955 0.064
O4 #18 C5 #5 2.957 0.627 1.322 -0.696 -16.295 3.795 0.069
O4 #18 C8 #8 3.692 -0.067 0.098 -0.165 -6.377 3.795 0.069
O4 #18 C9 #9 3.257 0.078 0.451 -0.373 0.000 3.795 0.069
O4 #18 N3 #13 2.959 0.780 1.550 -0.771 -45.898 3.850 0.070
O5 #19 C2 #2 4.372 -0.044 0.011 -0.054 -17.158 3.795 0.069
O5 #19 C3 #3 2.929 1.182 2.081 -0.899 12.017 3.955 0.064
O5 #19 C5 #5 3.323 0.029 0.357 -0.328 -14.531 3.795 0.069
O5 #19 C8 #8 3.046 0.387 0.962 -0.575 -7.707 3.795 0.069
O5 #19 C9 #9 3.334 0.022 0.343 -0.321 0.000 3.795 0.069
O5 #19 N3 #13 4.221 -0.055 0.021 -0.077 -32.336 3.850 0.070
O6 #20 C1 #1 3.134 0.256 0.752 -0.496 -24.293 3.823 0.068
O6 #20 C2 #2 3.543 -0.052 0.164 -0.216 -21.116 3.795 0.069
O6 #20 C3 #3 3.313 0.150 0.557 -0.407 14.192 3.955 0.064
O6 #20 C4 #4 2.755 2.396 3.722 -1.327 -3.056 3.955 0.064
O6 #20 C6 #6 2.912 0.785 1.553 -0.768 -13.168 3.795 0.069
O6 #20 C9 #9 3.637 -0.064 0.118 -0.182 0.000 3.795 0.069
O6 #20 C10 #10 3.247 0.087 0.469 -0.381 0.000 3.795 0.069
O6 #20 N1 #11 3.606 -0.055 0.160 -0.215 -37.776 3.850 0.070
O6 #20 N2 #12 3.564 -0.047 0.184 -0.232 -39.922 3.850 0.070
O6 #20 N4 #14 4.380 -0.047 0.013 -0.060 -31.176 3.850 0.070
O6 #20 O1 #15 3.830 -0.064 0.029 -0.094 25.367 3.559 0.076
O6 #20 O2 #16 2.832 0.653 1.403 -0.750 31.158 3.620 0.076
O6 #20 O4 #18 3.367 -0.055 0.190 -0.245 26.279 3.620 0.076
O7 #21 C1 #1 4.365 -0.045 0.012 -0.057 -17.521 3.823 0.068
O7 #21 C4 #4 3.446 0.037 0.353 -0.316 -2.452 3.955 0.064
O7 #21 C6 #6 3.315 0.034 0.366 -0.333 -11.591 3.795 0.069
O7 #21 C9 #9 2.633 2.680 4.140 -1.460 0.000 3.795 0.069
O7 #21 C10 #10 3.241 0.093 0.478 -0.385 0.000 3.795 0.069
O7 #21 N2 #12 3.785 -0.070 0.087 -0.157 -37.626 3.850 0.070
O7 #21 N4 #14 4.464 -0.043 0.010 -0.053 -30.596 3.850 0.070
O7 #21 O4 #18 3.394 -0.060 0.172 -0.232 26.070 3.620 0.076
O8 #22 C1 #1 2.811 1.369 2.368 -0.999 -20.282 3.823 0.068
O8 #22 C2 #2 3.051 0.376 0.945 -0.569 -24.468 3.795 0.069
O8 #22 C3 #3 3.126 0.468 1.060 -0.592 15.026 3.955 0.064
O8 #22 C4 #4 3.010 0.824 1.579 -0.755 -3.736 3.955 0.064
O8 #22 C5 #5 2.845 1.083 1.975 -0.892 -16.930 3.795 0.069
O8 #22 C7 #7 3.072 0.332 0.877 -0.545 0.000 3.795 0.069
O8 #22 C8 #8 4.235 -0.051 0.017 -0.067 -5.569 3.795 0.069
O8 #22 C9 #9 3.136 0.219 0.696 -0.476 0.000 3.795 0.069
O8 #22 C10 #10 3.626 -0.063 0.123 -0.186 0.000 3.795 0.069
O8 #22 N2 #12 3.979 -0.067 0.046 -0.113 -35.814 3.850 0.070
O8 #22 N3 #13 4.332 -0.049 0.015 -0.065 -31.518 3.850 0.070
O8 #22 O1 #15 3.685 -0.072 0.048 -0.121 26.349 3.559 0.076
O8 #22 O5 #19 3.993 -0.059 0.021 -0.080 22.209 3.620 0.076
O9 #23 C1 #1 3.328 0.041 0.377 -0.337 -17.174 3.823 0.068
O9 #23 C2 #2 4.383 -0.043 0.010 -0.054 -17.117 3.795 0.069
O9 #23 C4 #4 4.377 -0.049 0.017 -0.066 -2.582 3.955 0.064
O9 #23 C5 #5 3.410 -0.015 0.262 -0.277 -14.165 3.795 0.069
O9 #23 C9 #9 3.387 -0.006 0.284 -0.290 0.000 3.795 0.069
O9 #23 C10 #10 2.622 2.807 4.309 -1.502 0.000 3.795 0.069
O9 #23 O1 #15 3.708 -0.071 0.045 -0.116 26.190 3.559 0.076
H1 #24 C3 #3 3.874 -0.024 0.019 -0.043 0.000 3.793 0.025
H1 #24 C4 #4 2.812 0.445 0.786 -0.341 0.000 3.793 0.025
H1 #24 C6 #6 2.986 0.082 0.271 -0.189 0.000 3.599 0.028
H1 #24 C10 #10 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028
H1 #24 N2 #12 2.986 0.120 0.330 -0.211 0.000 3.667 0.028
H1 #24 N3 #13 3.468 -0.024 0.056 -0.080 0.000 3.667 0.028
H1 #24 N4 #14 2.657 0.664 1.109 -0.445 0.000 3.667 0.028
H1 #24 O4 #18 3.689 -0.027 0.011 -0.038 0.000 3.368 0.034
H1 #24 O5 #19 3.057 -0.014 0.116 -0.130 0.000 3.368 0.034
H1 #24 O8 #22 2.625 0.312 0.659 -0.347 0.000 3.368 0.034
H1 #24 O9 #23 3.206 -0.031 0.064 -0.095 0.000 3.368 0.034
H2 #25 C4 #4 3.522 -0.017 0.063 -0.080 0.000 3.793 0.025
H2 #25 C6 #6 2.766 0.313 0.622 -0.309 0.000 3.599 0.028
H2 #25 C10 #10 2.932 0.120 0.332 -0.213 0.000 3.599 0.028
H2 #25 N2 #12 3.921 -0.024 0.012 -0.036 0.000 3.667 0.028
H2 #25 N3 #13 2.837 0.281 0.574 -0.293 0.000 3.667 0.028
H2 #25 N4 #14 2.927 0.171 0.410 -0.239 0.000 3.667 0.028
H2 #25 O7 #21 2.651 0.268 0.593 -0.326 0.000 3.368 0.034
H2 #25 O8 #22 3.569 -0.031 0.016 -0.047 0.000 3.368 0.034
H2 #25 O9 #23 3.100 -0.021 0.097 -0.118 0.000 3.368 0.034
H3 #26 C4 #4 2.915 0.274 0.545 -0.271 0.000 3.793 0.025
H3 #26 C6 #6 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028
H3 #26 N2 #12 2.668 0.633 1.067 -0.434 0.000 3.667 0.028
H3 #26 N3 #13 2.686 0.581 0.996 -0.415 0.000 3.667 0.028
H3 #26 N4 #14 3.904 -0.024 0.012 -0.037 0.000 3.667 0.028
H3 #26 O4 #18 2.737 0.154 0.419 -0.265 0.000 3.368 0.034
H3 #26 O5 #19 3.170 -0.028 0.074 -0.102 0.000 3.368 0.034
H3 #26 O7 #21 2.530 0.525 0.964 -0.439 0.000 3.368 0.034
H4 #27 C1 #1 2.779 0.327 0.639 -0.312 0.000 3.633 0.027
H4 #27 C5 #5 2.977 0.088 0.281 -0.193 0.000 3.599 0.028
H4 #27 C9 #9 3.866 -0.024 0.011 -0.035 0.000 3.599 0.028
H4 #27 N3 #13 2.615 0.800 1.293 -0.493 0.000 3.667 0.028
H4 #27 N4 #14 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028
H4 #27 O1 #15 2.826 0.035 0.226 -0.191 0.000 3.280 0.036
H4 #27 O6 #20 2.723 0.169 0.443 -0.274 0.000 3.368 0.034
H4 #27 O7 #21 3.009 -0.004 0.140 -0.144 0.000 3.368 0.034
H5 #28 C1 #1 3.493 -0.026 0.045 -0.071 0.000 3.633 0.027
H5 #28 C5 #5 2.832 0.220 0.485 -0.266 0.000 3.599 0.028
H5 #28 C9 #9 2.968 0.093 0.290 -0.196 0.000 3.599 0.028
H5 #28 N3 #13 2.990 0.117 0.326 -0.209 0.000 3.667 0.028
H5 #28 N4 #14 2.811 0.320 0.630 -0.310 0.000 3.667 0.028
H5 #28 O7 #21 3.006 -0.003 0.142 -0.144 0.000 3.368 0.034
H5 #28 O9 #23 2.665 0.246 0.561 -0.315 0.000 3.368 0.034
H5 #28 H2 #25 2.286 0.235 0.470 -0.235 0.000 2.970 0.022
H6 #29 C1 #1 2.773 0.338 0.654 -0.316 0.000 3.633 0.027
H6 #29 C5 #5 3.566 -0.028 0.032 -0.060 0.000 3.599 0.028
H6 #29 N3 #13 3.891 -0.025 0.013 -0.038 0.000 3.667 0.028
H6 #29 N4 #14 2.687 0.580 0.994 -0.414 0.000 3.667 0.028
H6 #29 O1 #15 2.546 0.349 0.723 -0.374 0.000 3.280 0.036
H6 #29 O9 #23 2.500 0.612 1.086 -0.474 0.000 3.368 0.034
H7 #30 C2 #2 2.733 0.370 0.704 -0.334 0.000 3.599 0.028
H7 #30 C4 #4 3.339 0.007 0.119 -0.113 0.000 3.793 0.025
H7 #30 C7 #7 3.166 0.008 0.137 -0.129 0.000 3.599 0.028
H7 #30 N1 #11 2.646 0.697 1.154 -0.457 0.000 3.667 0.028
H7 #30 N2 #12 3.795 -0.026 0.018 -0.044 0.000 3.667 0.028
H7 #30 O2 #16 3.025 -0.008 0.131 -0.139 0.000 3.368 0.034
H7 #30 O3 #17 3.023 -0.007 0.133 -0.140 0.000 3.368 0.034
H8 #31 C2 #2 2.979 0.086 0.278 -0.192 0.000 3.599 0.028
H8 #31 C4 #4 3.146 0.072 0.238 -0.166 0.000 3.793 0.025
H8 #31 C7 #7 2.911 0.137 0.359 -0.223 0.000 3.599 0.028
H8 #31 N1 #11 3.698 -0.028 0.025 -0.052 0.000 3.667 0.028
H8 #31 N2 #12 3.426 -0.021 0.065 -0.086 0.000 3.667 0.028
H8 #31 O5 #19 3.210 -0.031 0.063 -0.094 0.000 3.368 0.034
H9 #32 C2 #2 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028
H9 #32 C4 #4 2.740 0.609 1.011 -0.402 0.000 3.793 0.025
H9 #32 N1 #11 3.901 -0.025 0.012 -0.037 0.000 3.667 0.028
H9 #32 N2 #12 2.518 1.201 1.828 -0.627 0.000 3.667 0.028
H9 #32 O4 #18 3.128 -0.024 0.087 -0.112 0.000 3.368 0.034
H9 #32 O5 #19 2.630 0.303 0.646 -0.343 0.000 3.368 0.034
H10 #33 C1 #1 2.933 0.139 0.359 -0.220 0.000 3.633 0.027
H10 #33 C3 #3 2.787 0.497 0.858 -0.361 0.000 3.793 0.025
H10 #33 C4 #4 3.645 -0.023 0.041 -0.064 0.000 3.793 0.025
H10 #33 C6 #6 3.646 -0.028 0.024 -0.052 0.000 3.599 0.028
H10 #33 C8 #8 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028
H10 #33 N1 #11 3.477 -0.024 0.054 -0.079 0.000 3.667 0.028
H10 #33 N4 #14 3.187 0.018 0.157 -0.138 0.000 3.667 0.028
H10 #33 O1 #15 3.571 -0.029 0.012 -0.041 0.000 3.280 0.036
H10 #33 O8 #22 2.371 1.143 1.808 -0.664 0.000 3.368 0.034
H10 #33 H8 #31 2.888 -0.021 0.031 -0.052 0.000 2.970 0.022
H11 #34 C1 #1 3.484 -0.025 0.047 -0.072 0.000 3.633 0.027
H11 #34 C3 #3 2.896 0.300 0.582 -0.282 0.000 3.793 0.025
H11 #34 C8 #8 2.822 0.232 0.503 -0.272 0.000 3.599 0.028
H11 #34 N1 #11 2.705 0.534 0.931 -0.397 0.000 3.667 0.028
H11 #34 O3 #17 2.524 0.543 0.990 -0.447 0.000 3.368 0.034
H11 #34 H7 #30 2.695 -0.009 0.072 -0.081 0.000 2.970 0.022
H11 #34 H8 #31 2.527 0.033 0.156 -0.123 0.000 2.970 0.022
H12 #35 C1 #1 2.669 0.557 0.960 -0.404 0.000 3.633 0.027
H12 #35 C3 #3 3.513 -0.017 0.064 -0.081 0.000 3.793 0.025
H12 #35 N1 #11 2.830 0.292 0.589 -0.298 0.000 3.667 0.028
H12 #35 N4 #14 3.845 -0.026 0.015 -0.041 0.000 3.667 0.028
H12 #35 O1 #15 2.697 0.128 0.386 -0.258 0.000 3.280 0.036
H12 #35 O3 #17 2.694 0.205 0.499 -0.294 0.000 3.368 0.034
H12 #35 O8 #22 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,3,4,4-TETRAFLUORO-N-METHYL-2-(CIS,S-TRANS-METHYL-N,N,O-AZ 981051409
New Structure Name/Conformational Index: DAWXII
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CE4R C2 #2 CE4R C3 #3 CR4R C4 #4 CR4R
N5 #5 NC=C C6 #6 CR N7 #7 N2OX N8 #8 N=N
C9 #9 CR O10 #10 OXN F11 #11 F F12 #12 F
F13 #13 F F14 #14 F H5 #15 HNCC H61 #16 HC
H62 #17 HC H63 #18 HC H91 #19 HC H92 #20 HC
H93 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 30 C2 #2 30 C3 #3 20 C4 #4 20
N5 #5 40 C6 #6 1 N7 #7 67 N8 #8 9
C9 #9 1 O10 #10 32 F11 #11 11 F12 #12 11
F13 #13 11 F14 #14 11 H5 #15 28 H61 #16 5
H62 #17 5 H63 #18 5 H91 #19 5 H92 #20 5
H93 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000
C9 #9 0.000 O10 #10 0.000 F11 #11 0.000 F12 #12 0.000
F13 #13 0.000 F14 #14 0.000 H5 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000
H93 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.040 C2 #2 -0.205 C3 #3 0.734 C4 #4 0.734
N5 #5 -0.867 C6 #6 0.369 N7 #7 0.907 N8 #8 -0.453
C9 #9 0.246 O10 #10 -0.633 F11 #11 -0.298 F12 #12 -0.298
F13 #13 -0.298 F14 #14 -0.298 H5 #15 0.400 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000
H93 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.33214
Bond Stretching 1.80539
Angle Bending 5.84418
Out-of-Plane Bending -0.05380
Stretch-Bend -1.02974
Bond Torsion
Rotatable Bonds 0.60533
Ring Bonds 1.60470
Total Torsion 2.21003
Nonbonded
vdW Repulsion 22.69971
vdW Attraction -14.54123
Net vdW 8.15848
Electrostatic 25.39761
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 30 30 0 1.354 1.343 0.011 0.089 9.579
C1 #1 C4 #4 30 20 0 1.565 1.507 0.058 0.850 3.977
C1 #1 N5 #5 30 40 0 1.316 1.298 0.018 0.188 8.447
C2 #2 C3 #3 30 20 0 1.502 1.507 -0.005 0.006 3.977
C2 #2 N7 #7 30 67 1 1.409 1.404 0.005 0.010 5.274
C3 #3 C4 #4 20 20 0 1.561 1.526 0.035 0.308 3.663
C3 #3 F11 #11 20 11 0 1.360 1.348 0.012 0.061 6.339
C3 #3 F12 #12 20 11 0 1.360 1.348 0.012 0.061 6.339
C4 #4 F13 #13 20 11 0 1.360 1.348 0.012 0.068 6.339
C4 #4 F14 #14 20 11 0 1.360 1.348 0.012 0.062 6.339
N5 #5 C6 #6 40 1 0 1.450 1.446 0.004 0.005 4.922
N5 #5 H5 #15 40 28 0 1.025 1.018 0.007 0.022 6.576
C6 #6 H61 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H63 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
N7 #7 N8 #8 67 9 0 1.267 1.258 0.009 0.037 6.752
N7 #7 O10 #10 67 32 0 1.275 1.269 0.006 0.018 7.926
N8 #8 C9 #9 9 1 0 1.464 1.458 0.006 0.013 4.763
C9 #9 H91 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #9 H92 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #9 H93 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.8054
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 30 30 20 4 91.756 95.513 -3.757 0.355 1.117
C2 C1 #1 N5 30 30 40 0 137.551 145.470 -7.919 1.024 0.706
C4 C1 #1 N5 20 30 40 0 130.688 134.526 -3.838 0.255 0.769
C1 C2 #2 C3 30 30 20 4 95.970 95.513 0.457 0.005 1.117
C1 C2 #2 N7 30 30 67 1 129.896 125.792 4.104 0.325 0.907
C3 C2 #2 N7 20 30 67 1 134.117 138.631 -4.514 0.324 0.704
C2 C3 #3 C4 30 20 20 4 86.546 85.303 1.243 0.047 1.399
C2 C3 #3 F11 30 20 11 0 117.320 120.309 -2.989 0.199 0.997
C2 C3 #3 F12 30 20 11 0 117.343 120.309 -2.966 0.196 0.997
C4 C3 #3 F11 20 20 11 0 115.164 116.673 -1.509 0.053 1.051
C4 C3 #3 F12 20 20 11 0 115.237 116.673 -1.436 0.048 1.051
F11 C3 #3 F12 11 20 11 0 105.083 108.020 -2.937 0.290 1.504
C1 C4 #4 C3 30 20 20 4 85.644 85.303 0.341 0.004 1.399
C1 C4 #4 F13 30 20 11 0 116.842 120.309 -3.467 0.269 0.997
C1 C4 #4 F14 30 20 11 0 117.120 120.309 -3.189 0.227 0.997
C3 C4 #4 F13 20 20 11 0 115.759 116.673 -0.914 0.019 1.051
C3 C4 #4 F14 20 20 11 0 115.734 116.673 -0.939 0.020 1.051
F13 C4 #4 F14 11 20 11 0 105.460 108.020 -2.560 0.220 1.504
C1 N5 #5 C6 30 40 1 0 123.651 118.604 5.047 0.552 1.024
C1 N5 #5 H5 30 40 28 0 120.138 119.230 0.908 0.012 0.656
C6 N5 #5 H5 1 40 28 0 114.480 112.374 2.106 0.066 0.689
N5 C6 #6 H61 40 1 5 0 110.576 109.870 0.706 0.008 0.719
N5 C6 #6 H62 40 1 5 0 111.156 109.870 1.286 0.026 0.719
N5 C6 #6 H63 40 1 5 0 109.716 109.870 -0.154 0.000 0.719
H61 C6 #6 H62 5 1 5 0 109.079 108.836 0.243 0.001 0.516
H61 C6 #6 H63 5 1 5 0 108.268 108.836 -0.568 0.004 0.516
H62 C6 #6 H63 5 1 5 0 107.962 108.836 -0.874 0.009 0.516
C2 N7 #7 N8 30 67 9 1 117.262 118.899 -1.637 0.068 1.142
C2 N7 #7 O10 30 67 32 1 115.780 114.854 0.926 0.026 1.370
N8 N7 #7 O10 9 67 32 0 126.955 125.531 1.424 0.058 1.325
N7 N8 #8 C9 67 9 1 0 112.136 106.413 5.723 0.959 1.391
N8 C9 #9 H91 9 1 5 0 111.618 109.894 1.724 0.047 0.733
N8 C9 #9 H92 9 1 5 0 108.715 109.894 -1.179 0.023 0.733
N8 C9 #9 H93 9 1 5 0 111.605 109.894 1.711 0.046 0.733
H91 C9 #9 H92 5 1 5 0 107.414 108.836 -1.422 0.023 0.516
H91 C9 #9 H93 5 1 5 0 109.891 108.836 1.055 0.013 0.516
H92 C9 #9 H93 5 1 5 0 107.409 108.836 -1.427 0.023 0.516
TOTAL ANGLE STRAIN ENERGY = 5.8442
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 30 30 20 4 91.756 -3.757 0.011 -0.076 0.705
C4 C1 #1 C2 20 30 30 4 91.756 -3.757 0.058 -0.225 0.413
C2 C1 #1 N5 30 30 40 0 137.551 -7.919 0.011 -0.068 0.300
N5 C1 #1 C2 40 30 30 0 137.551 -7.919 0.018 -0.107 0.300
C4 C1 #1 N5 20 30 40 0 130.688 -3.838 0.058 -0.167 0.300
N5 C1 #1 C4 40 30 20 0 130.688 -3.838 0.018 -0.052 0.300
C1 C2 #2 C3 30 30 20 4 95.970 0.457 0.011 0.009 0.705
C3 C2 #2 C1 20 30 30 4 95.970 0.457 -0.005 -0.002 0.413
C1 C2 #2 N7 30 30 67 2 129.896 4.104 0.011 0.035 0.300
N7 C2 #2 C1 67 30 30 2 129.896 4.104 0.005 0.016 0.300
C3 C2 #2 N7 20 30 67 2 134.117 -4.514 -0.005 0.016 0.300
N7 C2 #2 C3 67 30 20 2 134.117 -4.514 0.005 -0.017 0.300
C2 C3 #3 C4 30 20 20 4 86.546 1.243 -0.005 -0.008 0.529
C4 C3 #3 C2 20 20 30 4 86.546 1.243 0.035 0.038 0.340
C2 C3 #3 F11 30 20 11 0 117.320 -2.989 -0.005 0.010 0.300
F11 C3 #3 C2 11 20 30 0 117.320 -2.989 0.012 -0.026 0.300
C2 C3 #3 F12 30 20 11 0 117.343 -2.966 -0.005 0.010 0.300
F12 C3 #3 C2 11 20 30 0 117.343 -2.966 0.012 -0.026 0.300
C4 C3 #3 F11 20 20 11 0 115.164 -1.509 0.035 -0.040 0.300
F11 C3 #3 C4 11 20 20 0 115.164 -1.509 0.012 -0.013 0.300
C4 C3 #3 F12 20 20 11 0 115.237 -1.436 0.035 -0.038 0.300
F12 C3 #3 C4 11 20 20 0 115.237 -1.436 0.012 -0.013 0.300
F11 C3 #3 F12 11 20 11 0 105.083 -2.937 0.012 -0.026 0.300
F12 C3 #3 F11 11 20 11 0 105.083 -2.937 0.012 -0.026 0.300
C1 C4 #4 C3 30 20 20 4 85.644 0.341 0.058 0.026 0.529
C3 C4 #4 C1 20 20 30 4 85.644 0.341 0.035 0.010 0.340
C1 C4 #4 F13 30 20 11 0 116.842 -3.467 0.058 -0.151 0.300
F13 C4 #4 C1 11 20 30 0 116.842 -3.467 0.012 -0.032 0.300
C1 C4 #4 F14 30 20 11 0 117.120 -3.189 0.058 -0.139 0.300
F14 C4 #4 C1 11 20 30 0 117.120 -3.189 0.012 -0.028 0.300
C3 C4 #4 F13 20 20 11 0 115.759 -0.914 0.035 -0.024 0.300
F13 C4 #4 C3 11 20 20 0 115.759 -0.914 0.012 -0.008 0.300
C3 C4 #4 F14 20 20 11 0 115.734 -0.939 0.035 -0.025 0.300
F14 C4 #4 C3 11 20 20 0 115.734 -0.939 0.012 -0.008 0.300
F13 C4 #4 F14 11 20 11 0 105.460 -2.560 0.012 -0.024 0.300
F14 C4 #4 F13 11 20 11 0 105.460 -2.560 0.012 -0.023 0.300
C1 N5 #5 C6 30 40 1 0 123.651 5.047 0.018 0.068 0.300
C6 N5 #5 C1 1 40 30 0 123.651 5.047 0.004 0.014 0.300
C1 N5 #5 H5 30 40 28 0 120.138 0.908 0.018 0.012 0.300
H5 N5 #5 C1 28 40 30 0 120.138 0.908 0.007 0.002 0.100
C6 N5 #5 H5 1 40 28 0 114.480 2.106 0.004 0.005 0.238
H5 N5 #5 C6 28 40 1 0 114.480 2.106 0.007 0.003 0.091
N5 C6 #6 H61 40 1 5 0 110.576 0.706 0.004 0.002 0.335
H61 C6 #6 N5 5 1 40 0 110.576 0.706 0.002 0.000 0.023
N5 C6 #6 H62 40 1 5 0 111.156 1.286 0.004 0.004 0.335
H62 C6 #6 N5 5 1 40 0 111.156 1.286 0.002 0.000 0.023
N5 C6 #6 H63 40 1 5 0 109.716 -0.154 0.004 0.000 0.335
H63 C6 #6 N5 5 1 40 0 109.716 -0.154 0.001 0.000 0.023
H61 C6 #6 H62 5 1 5 0 109.079 0.243 0.002 0.000 0.115
H62 C6 #6 H61 5 1 5 0 109.079 0.243 0.002 0.000 0.115
H61 C6 #6 H63 5 1 5 0 108.268 -0.568 0.002 0.000 0.115
H63 C6 #6 H61 5 1 5 0 108.268 -0.568 0.001 0.000 0.115
H62 C6 #6 H63 5 1 5 0 107.962 -0.874 0.002 0.000 0.115
H63 C6 #6 H62 5 1 5 0 107.962 -0.874 0.001 0.000 0.115
C2 N7 #7 N8 30 67 9 2 117.262 -1.637 0.005 -0.006 0.300
N8 N7 #7 C2 9 67 30 2 117.262 -1.637 0.009 -0.011 0.300
C2 N7 #7 O10 30 67 32 1 115.780 0.926 0.005 0.004 0.300
O10 N7 #7 C2 32 67 30 1 115.780 0.926 0.006 0.004 0.300
N8 N7 #7 O10 9 67 32 0 126.955 1.424 0.009 0.009 0.300
O10 N7 #7 N8 32 67 9 0 126.955 1.424 0.006 0.006 0.300
N7 N8 #8 C9 67 9 1 0 112.136 5.723 0.009 0.038 0.300
C9 N8 #8 N7 1 9 67 0 112.136 5.723 0.006 0.027 0.300
N8 C9 #9 H91 9 1 5 0 111.618 1.724 0.006 0.011 0.418
H91 C9 #9 N8 5 1 9 0 111.618 1.724 0.002 0.000 0.040
N8 C9 #9 H92 9 1 5 0 108.715 -1.179 0.006 -0.008 0.418
H92 C9 #9 N8 5 1 9 0 108.715 -1.179 0.002 0.000 0.040
N8 C9 #9 H93 9 1 5 0 111.605 1.711 0.006 0.011 0.418
H93 C9 #9 N8 5 1 9 0 111.605 1.711 0.003 0.000 0.040
H91 C9 #9 H92 5 1 5 0 107.414 -1.422 0.002 -0.001 0.115
H92 C9 #9 H91 5 1 5 0 107.414 -1.422 0.002 -0.001 0.115
H91 C9 #9 H93 5 1 5 0 109.891 1.055 0.002 0.001 0.115
H93 C9 #9 H91 5 1 5 0 109.891 1.055 0.003 0.001 0.115
H92 C9 #9 H93 5 1 5 0 107.409 -1.427 0.002 -0.001 0.115
H93 C9 #9 H92 5 1 5 0 107.409 -1.427 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.0297
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C4 N5 #5 30 30 20 40 -0.547 0.000 0.010
C2 C1 N5 C4 #4 30 30 40 20 0.810 0.000 0.010
C4 C1 N5 C2 #2 20 30 40 30 -0.721 0.000 0.010
C1 C2 C3 N7 #7 30 30 20 67 -0.999 0.000 0.010
C1 C2 N7 C3 #3 30 30 67 20 1.296 0.000 0.010
C3 C2 N7 C1 #1 20 30 67 30 -1.385 0.000 0.010
C1 N5 C6 H5 #15 30 40 1 28 -13.648 -0.020 -0.005
C1 N5 H5 C6 #6 30 40 28 1 13.127 -0.019 -0.005
C6 N5 H5 C1 #1 1 40 28 30 -12.463 -0.017 -0.005
C2 N7 N8 O10 #10 30 67 9 32 0.493 0.000 0.070
C2 N7 O10 N8 #8 30 67 32 9 -0.486 0.000 0.070
N8 N7 O10 C2 #2 9 67 32 30 0.548 0.000 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0538
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 30 30 20 20 4 -2.287 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 F11 30 30 20 11 0 -118.921 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 F12 30 30 20 11 0 114.435 0.000 0.000 0.000 0.000
C1 C2 #2 N7 #7 N8 30 30 67 9 1 -175.940 0.009 0.000 1.800 0.000
C1 C2 #2 N7 #7 O10 30 30 67 32 1 4.608 0.012 0.000 1.800 0.000
C1 C4 #4 C3 #3 C2 30 20 20 30 4 1.975 0.000 0.000 0.000 0.000
C1 C4 #4 C3 #3 F11 30 20 20 11 0 120.638 0.200 0.000 0.000 0.200
C1 C4 #4 C3 #3 F12 30 20 20 11 0 -116.728 0.199 0.000 0.000 0.200
C1 N5 #5 C6 #6 H61 30 40 1 5 0 68.785 0.013 0.000 0.000 0.250
C1 N5 #5 C6 #6 H62 30 40 1 5 0 -52.525 0.009 0.000 0.000 0.250
C1 N5 #5 C6 #6 H63 30 40 1 5 0 -171.862 0.011 0.000 0.000 0.250
C2 C1 #1 C4 #4 C3 30 30 20 20 4 -2.188 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 F13 30 30 20 11 0 114.551 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 F14 30 30 20 11 0 -118.946 0.000 0.000 0.000 0.000
C2 C1 #1 N5 #5 C6 30 30 40 1 0 -170.524 0.098 0.000 3.600 0.000
C2 C1 #1 N5 #5 H5 30 30 40 28 0 -6.357 0.044 0.000 3.600 0.000
C2 C3 #3 C4 #4 F13 30 20 20 11 0 -115.804 0.198 0.000 0.000 0.200
C2 C3 #3 C4 #4 F14 30 20 20 11 0 120.061 0.200 0.000 0.000 0.200
C2 N7 #7 N8 #8 C9 30 67 9 1 0 -179.808 0.000 0.000 12.000 0.000
C3 C2 #2 C1 #1 C4 20 30 30 20 4 2.280 0.003 0.000 1.800 0.000
C3 C2 #2 C1 #1 N5 20 30 30 40 0 -178.531 0.008 0.000 12.000 0.000
C3 C2 #2 N7 #7 N8 20 30 67 9 1 2.255 0.003 0.000 1.800 0.000
C3 C2 #2 N7 #7 O10 20 30 67 32 1 -177.197 0.004 0.000 1.800 0.000
C3 C4 #4 C1 #1 N5 20 20 30 40 0 178.533 0.000 0.000 0.000 0.000
C4 C1 #1 C2 #2 N7 20 30 30 67 0 -179.023 0.003 0.000 12.000 0.000
C4 C1 #1 N5 #5 C6 20 30 40 1 0 8.408 0.077 0.000 3.600 0.000
C4 C1 #1 N5 #5 H5 20 30 40 28 0 172.575 0.060 0.000 3.600 0.000
C4 C3 #3 C2 #2 N7 20 20 30 67 2 179.105 0.000 0.000 0.000 0.000
N5 C1 #1 C2 #2 N7 40 30 30 67 0 0.166 0.000 0.000 12.000 0.000
N5 C1 #1 C4 #4 F13 40 30 20 11 0 -64.727 0.000 0.000 0.000 0.000
N5 C1 #1 C4 #4 F14 40 30 20 11 0 61.775 0.000 0.000 0.000 0.000
N7 C2 #2 C3 #3 F11 67 30 20 11 2 62.471 0.000 0.000 0.000 0.000
N7 C2 #2 C3 #3 F12 67 30 20 11 2 -64.173 0.000 0.000 0.000 0.000
N7 N8 #8 C9 #9 H91 67 9 1 5 0 -61.546 0.000 0.000 0.000 0.000
N7 N8 #8 C9 #9 H92 67 9 1 5 0 -179.850 0.000 0.000 0.000 0.000
N7 N8 #8 C9 #9 H93 67 9 1 5 0 61.860 0.000 0.000 0.000 0.000
C9 N8 #8 N7 #7 O10 1 9 67 32 0 -0.424 0.001 0.000 12.000 0.000
F11 C3 #3 C4 #4 F13 11 20 20 11 0 2.859 0.199 0.000 0.000 0.200
F11 C3 #3 C4 #4 F14 11 20 20 11 0 -121.276 0.200 0.000 0.000 0.200
F12 C3 #3 C4 #4 F13 11 20 20 11 0 125.493 0.196 0.000 0.000 0.200
F12 C3 #3 C4 #4 F14 11 20 20 11 0 1.358 0.200 0.000 0.000 0.200
H5 N5 #5 C6 #6 H61 28 40 1 5 0 -96.189 0.038 0.000 -0.097 0.203
H5 N5 #5 C6 #6 H62 28 40 1 5 0 142.501 0.104 0.000 -0.097 0.203
H5 N5 #5 C6 #6 H63 28 40 1 5 0 23.164 0.122 0.000 -0.097 0.203
TOTAL TORSION STRAIN ENERGY = 2.2100
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
34.161 8.158 22.700 -14.541 25.398 0.605
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 C3 #3 3.440 0.022 0.345 -0.324 -45.418 3.914 0.070
C6 #6 C2 #2 3.768 -0.044 0.178 -0.222 -4.936 4.075 0.067
C6 #6 C3 #3 4.391 -0.050 0.016 -0.066 20.258 3.938 0.068
C6 #6 C4 #4 3.144 0.416 1.000 -0.584 21.123 3.938 0.068
N7 #7 C4 #4 3.509 -0.021 0.252 -0.273 46.585 3.891 0.070
N7 #7 N5 #5 3.235 0.172 0.631 -0.459 -59.626 3.866 0.072
N8 #8 C1 #1 3.585 -0.006 0.272 -0.278 1.242 4.015 0.066
N8 #8 C3 #3 3.036 0.561 1.227 -0.666 -26.835 3.867 0.069
N8 #8 C4 #4 4.261 -0.054 0.020 -0.073 -25.611 3.867 0.069
N8 #8 N5 #5 4.465 -0.043 0.010 -0.054 28.892 3.841 0.072
C9 #9 C2 #2 3.589 0.017 0.321 -0.305 -3.452 4.075 0.067
C9 #9 C3 #3 4.495 -0.045 0.012 -0.057 13.194 3.938 0.068
O10 #10 C1 #1 2.836 1.743 2.848 -1.105 2.185 3.955 0.064
O10 #10 C3 #3 3.743 -0.069 0.082 -0.151 -30.508 3.795 0.069
O10 #10 C4 #4 4.202 -0.052 0.018 -0.071 -36.286 3.795 0.069
O10 #10 N5 #5 3.027 0.395 0.992 -0.596 59.227 3.767 0.072
O10 #10 C9 #9 2.607 2.980 4.537 -1.557 -14.597 3.795 0.069
F11 #11 C1 #1 3.161 0.121 0.415 -0.294 0.925 3.797 0.045
F11 #11 N7 #7 3.318 -0.046 0.125 -0.171 -19.987 3.532 0.057
F11 #11 N8 #8 3.360 -0.055 0.096 -0.151 13.148 3.494 0.058
F12 #12 C1 #1 3.125 0.156 0.472 -0.316 0.935 3.797 0.045
F12 #12 N7 #7 3.328 -0.047 0.120 -0.168 -19.927 3.532 0.057
F12 #12 N8 #8 3.353 -0.054 0.099 -0.153 13.175 3.494 0.058
F13 #13 C2 #2 3.099 0.184 0.518 -0.334 4.832 3.797 0.045
F13 #13 N5 #5 3.265 -0.029 0.169 -0.198 19.416 3.568 0.055
F13 #13 C6 #6 3.374 -0.040 0.118 -0.159 -10.667 3.604 0.052
F13 #13 F11 #11 2.731 -0.040 0.251 -0.290 7.952 2.992 0.080
F13 #13 F12 #12 3.497 -0.047 0.010 -0.058 6.235 2.992 0.080
F14 #14 C2 #2 3.137 0.143 0.452 -0.308 4.774 3.797 0.045
F14 #14 N5 #5 3.252 -0.026 0.177 -0.203 19.490 3.568 0.055
F14 #14 C6 #6 3.451 -0.048 0.089 -0.137 -10.432 3.604 0.052
F14 #14 F11 #11 3.469 -0.049 0.012 -0.061 6.285 2.992 0.080
F14 #14 F12 #12 2.732 -0.040 0.250 -0.290 7.951 2.992 0.080
H5 #15 C2 #2 2.832 0.086 0.292 -0.207 -7.087 3.403 0.031
H5 #15 C4 #4 3.522 -0.028 0.013 -0.041 20.471 3.276 0.033
H5 #15 O10 #10 2.517 -0.019 0.017 -0.035 -32.751 2.494 0.019
H61 #16 C1 #1 2.830 0.409 0.736 -0.327 0.000 3.793 0.025
H61 #16 C4 #4 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H61 #16 F13 #13 3.081 -0.038 0.026 -0.064 0.000 2.981 0.040
H61 #16 H5 #15 2.689 -0.020 0.034 -0.054 0.000 2.792 0.021
H62 #17 C1 #1 2.740 0.610 1.012 -0.402 0.000 3.793 0.025
H62 #17 C4 #4 2.996 0.076 0.261 -0.185 0.000 3.599 0.028
H62 #17 F13 #13 3.279 -0.031 0.012 -0.043 0.000 2.981 0.040
H62 #17 F14 #14 2.863 -0.037 0.067 -0.104 0.000 2.981 0.040
H62 #17 H5 #15 2.928 -0.020 0.011 -0.031 0.000 2.792 0.021
H63 #18 C1 #1 3.315 0.012 0.130 -0.118 0.000 3.793 0.025
H63 #18 H5 #15 2.280 0.086 0.244 -0.158 0.000 2.792 0.021
H91 #19 C2 #2 3.940 -0.023 0.015 -0.038 0.000 3.793 0.025
H91 #19 N7 #7 2.603 0.582 1.016 -0.434 0.000 3.526 0.030
H91 #19 O10 #10 2.617 0.327 0.681 -0.354 0.000 3.368 0.034
H92 #20 N7 #7 3.185 -0.010 0.109 -0.118 0.000 3.526 0.030
H92 #20 O10 #10 3.688 -0.027 0.011 -0.038 0.000 3.368 0.034
H93 #21 C2 #2 3.940 -0.023 0.015 -0.038 0.000 3.793 0.025
H93 #21 N7 #7 2.605 0.576 1.008 -0.432 0.000 3.526 0.030
H93 #21 O10 #10 2.616 0.329 0.684 -0.355 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-CHLORO-COUMARIN 981051409
New Structure Name/Conformational Index: DAWYUV
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 OC=O C2 #3 COO C3 #4 C=C
C4 #5 C=C C5 #6 CB C6 #7 CB C7 #8 CB
C8 #9 CB C9 #10 CB C10 #11 CB O11 #12 O=CO
H3 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC
H8 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 6 C2 #3 3 C3 #4 2
C4 #5 2 C5 #6 37 C6 #7 37 C7 #8 37
C8 #9 37 C9 #10 37 C10 #11 37 O11 #12 7
H3 #13 5 H5 #14 5 H6 #15 5 H7 #16 5
H8 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O11 #12 0.000
H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.140 O1 #2 -0.232 C2 #3 0.706 C3 #4 -0.136
C4 #5 0.112 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150
C8 #9 -0.150 C9 #10 0.083 C10 #11 0.028 O11 #12 -0.570
H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150
H8 #17 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 20.92223
Bond Stretching 2.05274
Angle Bending 12.88649
Out-of-Plane Bending 0.00000
Stretch-Bend -0.35993
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.29100
Total Torsion 0.29100
Nonbonded
vdW Repulsion 42.61947
vdW Attraction -19.41726
Net vdW 23.20221
Electrostatic -17.15027
RMS gradient = 2.16E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C4 #5 12 2 0 1.727 1.720 0.007 0.011 3.390
O1 #2 C2 #3 6 3 0 1.384 1.355 0.029 0.340 5.801
O1 #2 C9 #10 6 37 0 1.409 1.376 0.033 0.410 5.614
C2 #3 C3 #4 3 2 1 1.466 1.468 -0.002 0.001 4.565
C2 #3 O11 #12 3 7 0 1.225 1.222 0.003 0.011 12.950
C3 #4 C4 #5 2 2 0 1.335 1.333 0.002 0.004 9.505
C3 #4 H3 #13 2 5 0 1.083 1.083 0.000 0.000 5.170
C4 #5 C10 #11 2 37 1 1.463 1.449 0.014 0.070 5.007
C5 #6 C6 #7 37 37 0 1.400 1.374 0.026 0.265 5.573
C5 #6 C10 #11 37 37 0 1.401 1.374 0.027 0.282 5.573
C5 #6 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #7 C7 #8 37 37 0 1.394 1.374 0.020 0.161 5.573
C6 #7 H6 #15 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #8 C8 #9 37 37 0 1.391 1.374 0.017 0.117 5.573
C7 #8 H7 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #9 C9 #10 37 37 0 1.395 1.374 0.021 0.173 5.573
C8 #9 H8 #17 37 5 0 1.086 1.084 0.002 0.002 5.306
C9 #10 C10 #11 37 37 0 1.396 1.374 0.022 0.191 5.573
TOTAL BOND STRAIN ENERGY = 2.0527
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #2 C9 3 6 37 0 121.358 95.300 26.058 7.477 0.614
O1 C2 #3 C3 6 3 2 1 117.155 106.510 10.645 2.143 0.932
O1 C2 #3 O11 6 3 7 0 122.286 124.425 -2.139 0.118 1.155
C3 C2 #3 O11 2 3 7 1 120.558 122.623 -2.065 0.089 0.936
C2 C3 #4 C4 3 2 2 1 122.123 111.297 10.826 1.294 0.545
C2 C3 #4 H3 3 2 5 1 115.458 117.291 -1.833 0.036 0.487
C4 C3 #4 H3 2 2 5 0 122.419 121.004 1.415 0.023 0.535
CL1 C4 #5 C3 12 2 2 0 119.163 120.132 -0.969 0.019 0.931
CL1 C4 #5 C10 12 2 37 1 120.460 116.136 4.324 0.388 0.976
C3 C4 #5 C10 2 2 37 1 120.377 117.508 2.869 0.106 0.598
C6 C5 #6 C10 37 37 37 0 120.697 119.977 0.720 0.008 0.669
C6 C5 #6 H5 37 37 5 0 118.050 120.571 -2.521 0.080 0.563
C10 C5 #6 H5 37 37 5 0 121.253 120.571 0.682 0.006 0.563
C5 C6 #7 C7 37 37 37 0 120.371 119.977 0.394 0.002 0.669
C5 C6 #7 H6 37 37 5 0 119.784 120.571 -0.787 0.008 0.563
C7 C6 #7 H6 37 37 5 0 119.845 120.571 -0.726 0.007 0.563
C6 C7 #8 C8 37 37 37 0 119.755 119.977 -0.222 0.001 0.669
C6 C7 #8 H7 37 37 5 0 120.123 120.571 -0.448 0.002 0.563
C8 C7 #8 H7 37 37 5 0 120.122 120.571 -0.449 0.002 0.563
C7 C8 #9 C9 37 37 37 0 119.217 119.977 -0.760 0.009 0.669
C7 C8 #9 H8 37 37 5 0 120.388 120.571 -0.183 0.000 0.563
C9 C8 #9 H8 37 37 5 0 120.395 120.571 -0.176 0.000 0.563
O1 C9 #10 C8 6 37 37 0 116.393 116.495 -0.102 0.000 0.968
O1 C9 #10 C10 6 37 37 0 121.303 116.495 4.808 0.474 0.968
C8 C9 #10 C10 37 37 37 0 122.304 119.977 2.327 0.078 0.669
C4 C10 #11 C5 2 37 37 1 124.660 119.695 4.965 0.371 0.712
C4 C10 #11 C9 2 37 37 1 117.684 119.695 -2.011 0.064 0.712
C5 C10 #11 C9 37 37 37 0 117.656 119.977 -2.321 0.080 0.669
TOTAL ANGLE STRAIN ENERGY = 12.8865
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #2 C9 3 6 37 0 121.358 26.058 0.029 -0.433 -0.225
C9 O1 #2 C2 37 6 3 0 121.358 26.058 0.033 -0.689 -0.320
O1 C2 #3 C3 6 3 2 1 117.155 10.645 0.029 0.372 0.473
C3 C2 #3 O1 2 3 6 1 117.155 10.645 -0.002 -0.024 0.429
O1 C2 #3 O11 6 3 7 0 122.286 -2.139 0.029 -0.078 0.494
O11 C2 #3 O1 7 3 6 0 122.286 -2.139 0.003 -0.011 0.578
C3 C2 #3 O11 2 3 7 1 120.558 -2.065 -0.002 0.002 0.214
O11 C2 #3 C3 7 3 2 1 120.558 -2.065 0.003 -0.014 0.794
C2 C3 #4 C4 3 2 2 2 122.123 10.826 -0.002 -0.006 0.112
C4 C3 #4 C2 2 2 3 2 122.123 10.826 0.002 0.010 0.155
C2 C3 #4 H3 3 2 5 1 115.458 -1.833 -0.002 0.003 0.264
H3 C3 #4 C2 5 2 3 1 115.458 -1.833 0.000 0.000 0.156
C4 C3 #4 H3 2 2 5 0 122.419 1.415 0.002 0.002 0.207
H3 C3 #4 C4 5 2 2 0 122.419 1.415 0.000 0.000 0.157
CL1 C4 #5 C3 12 2 2 0 119.163 -0.969 0.007 -0.008 0.500
C3 C4 #5 CL1 2 2 12 0 119.163 -0.969 0.002 -0.002 0.300
CL1 C4 #5 C10 12 2 37 2 120.460 4.324 0.007 0.036 0.500
C10 C4 #5 CL1 37 2 12 2 120.460 4.324 0.014 0.046 0.300
C3 C4 #5 C10 2 2 37 2 120.377 2.869 0.002 0.002 0.143
C10 C4 #5 C3 37 2 2 2 120.377 2.869 0.014 0.018 0.172
C6 C5 #6 C10 37 37 37 0 120.697 0.720 0.026 -0.020 -0.411
C10 C5 #6 C6 37 37 37 0 120.697 0.720 0.027 -0.020 -0.411
C6 C5 #6 H5 37 37 5 0 118.050 -2.521 0.026 -0.042 0.250
H5 C5 #6 C6 5 37 37 0 118.050 -2.521 0.004 -0.006 0.279
C10 C5 #6 H5 37 37 5 0 121.253 0.682 0.027 0.012 0.250
H5 C5 #6 C10 5 37 37 0 121.253 0.682 0.004 0.002 0.279
C5 C6 #7 C7 37 37 37 0 120.371 0.394 0.026 -0.011 -0.411
C7 C6 #7 C5 37 37 37 0 120.371 0.394 0.020 -0.008 -0.411
C5 C6 #7 H6 37 37 5 0 119.784 -0.787 0.026 -0.013 0.250
H6 C6 #7 C5 5 37 37 0 119.784 -0.787 0.004 -0.002 0.279
C7 C6 #7 H6 37 37 5 0 119.845 -0.726 0.020 -0.009 0.250
H6 C6 #7 C7 5 37 37 0 119.845 -0.726 0.004 -0.002 0.279
C6 C7 #8 C8 37 37 37 0 119.755 -0.222 0.020 0.005 -0.411
C8 C7 #8 C6 37 37 37 0 119.755 -0.222 0.017 0.004 -0.411
C6 C7 #8 H7 37 37 5 0 120.123 -0.448 0.020 -0.006 0.250
H7 C7 #8 C6 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279
C8 C7 #8 H7 37 37 5 0 120.122 -0.449 0.017 -0.005 0.250
H7 C7 #8 C8 5 37 37 0 120.122 -0.449 0.003 -0.001 0.279
C7 C8 #9 C9 37 37 37 0 119.217 -0.760 0.017 0.014 -0.411
C9 C8 #9 C7 37 37 37 0 119.217 -0.760 0.021 0.017 -0.411
C7 C8 #9 H8 37 37 5 0 120.388 -0.183 0.017 -0.002 0.250
H8 C8 #9 C7 5 37 37 0 120.388 -0.183 0.002 0.000 0.279
C9 C8 #9 H8 37 37 5 0 120.395 -0.176 0.021 -0.002 0.250
H8 C8 #9 C9 5 37 37 0 120.395 -0.176 0.002 0.000 0.279
O1 C9 #10 C8 6 37 37 0 116.393 -0.102 0.033 -0.007 0.830
C8 C9 #10 O1 37 37 6 0 116.393 -0.102 0.021 -0.002 0.339
O1 C9 #10 C10 6 37 37 0 121.303 4.808 0.033 0.330 0.830
C10 C9 #10 O1 37 37 6 0 121.303 4.808 0.022 0.091 0.339
C8 C9 #10 C10 37 37 37 0 122.304 2.327 0.021 -0.051 -0.411
C10 C9 #10 C8 37 37 37 0 122.304 2.327 0.022 -0.054 -0.411
C4 C10 #11 C5 2 37 37 1 124.660 4.965 0.014 0.057 0.321
C5 C10 #11 C4 37 37 2 1 124.660 4.965 0.027 0.080 0.235
C4 C10 #11 C9 2 37 37 1 117.684 -2.011 0.014 -0.023 0.321
C9 C10 #11 C4 37 37 2 1 117.684 -2.011 0.022 -0.026 0.235
C5 C10 #11 C9 37 37 37 0 117.656 -2.321 0.027 0.065 -0.411
C9 C10 #11 C5 37 37 37 0 117.656 -2.321 0.022 0.053 -0.411
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3599
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C3 O11 #12 6 3 2 7 0.000 0.000 0.127
O1 C2 O11 C3 #4 6 3 7 2 0.000 0.000 0.127
C3 C2 O11 O1 #2 2 3 7 6 0.000 0.000 0.127
C2 C3 C4 H3 #13 3 2 2 5 0.000 0.000 0.012
C2 C3 H3 C4 #5 3 2 5 2 0.000 0.000 0.012
C4 C3 H3 C2 #3 2 2 5 3 0.000 0.000 0.012
CL1 C4 C3 C10 #11 12 2 2 37 0.000 0.000 0.020
CL1 C4 C10 C3 #4 12 2 37 2 0.000 0.000 0.020
C3 C4 C10 CL1 #1 2 2 37 12 0.000 0.000 0.020
C6 C5 C10 H5 #14 37 37 37 5 0.000 0.000 0.015
C6 C5 H5 C10 #11 37 37 5 37 0.000 0.000 0.015
C10 C5 H5 C6 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #15 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #8 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #6 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #16 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #9 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #7 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H8 #17 37 37 37 5 0.000 0.000 0.015
C7 C8 H8 C9 #10 37 37 5 37 0.000 0.000 0.015
C9 C8 H8 C7 #8 37 37 5 37 0.000 0.000 0.015
O1 C9 C8 C10 #11 6 37 37 37 0.000 0.000 0.048
O1 C9 C10 C8 #9 6 37 37 37 0.000 0.000 0.048
C8 C9 C10 O1 #2 37 37 37 6 0.000 0.000 0.048
C4 C10 C5 C9 #10 2 37 37 37 0.000 0.000 0.031
C4 C10 C9 C5 #6 2 37 37 37 0.000 0.000 0.031
C5 C10 C9 C4 #5 37 37 37 2 0.000 0.000 0.031
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C4 #5 C3 #4 C2 12 2 2 3 0 -179.999 0.000 0.000 12.000 0.000
CL1 C4 #5 C3 #4 H3 12 2 2 5 0 0.000 0.000 0.000 12.000 0.000
CL1 C4 #5 C10 #11 C5 12 2 37 37 1 -0.002 0.000 0.000 2.000 0.000
CL1 C4 #5 C10 #11 C9 12 2 37 37 1 179.999 0.000 0.000 2.000 0.000
O1 C2 #3 C3 #4 C4 6 3 2 2 1 0.001 -0.143 -0.143 1.466 0.000
O1 C2 #3 C3 #4 H3 6 3 2 5 1 -179.997 0.000 0.359 1.539 0.194
O1 C9 #10 C8 #9 C7 6 37 37 37 0 179.997 0.000 0.000 7.000 0.000
O1 C9 #10 C8 #9 H8 6 37 37 5 0 0.004 0.000 0.000 7.000 0.000
O1 C9 #10 C10 #11 C4 6 37 37 2 0 -0.002 0.000 0.000 7.000 0.000
O1 C9 #10 C10 #11 C5 6 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C2 O1 #2 C9 #10 C8 3 6 37 37 0 179.999 0.000 0.000 2.576 0.000
C2 O1 #2 C9 #10 C10 3 6 37 37 0 0.003 0.000 0.000 2.576 0.000
C2 C3 #4 C4 #5 C10 3 2 2 37 0 0.000 0.000 0.000 12.000 0.000
C3 C2 #3 O1 #2 C9 2 3 6 37 2 -0.003 0.000 0.000 5.500 0.000
C3 C4 #5 C10 #11 C5 2 2 37 37 1 179.999 0.000 0.000 1.542 0.434
C3 C4 #5 C10 #11 C9 2 2 37 37 1 0.001 0.434 0.000 1.542 0.434
C4 C3 #4 C2 #3 O11 2 2 3 7 1 179.997 0.000 0.362 1.978 0.000
C4 C10 #11 C5 #6 C6 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C4 C10 #11 C5 #6 H5 2 37 37 5 0 0.002 0.000 0.000 7.000 0.000
C4 C10 #11 C9 #10 C8 2 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.008 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 H7 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C5 C10 #11 C9 #10 C8 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C6 C5 #6 C10 #11 C9 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C6 C7 #8 C8 #9 C9 37 37 37 37 0 0.009 0.000 0.000 7.000 0.000
C6 C7 #8 C8 #9 H8 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C7 C6 #7 C5 #6 C10 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C7 C6 #7 C5 #6 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C7 C8 #9 C9 #10 C10 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000
C8 C7 #8 C6 #7 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C9 O1 #2 C2 #3 O11 37 6 3 7 0 -179.998 0.000 0.635 5.890 -0.446
C9 C8 #9 C7 #8 H7 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C9 C10 #11 C5 #6 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C10 C4 #5 C3 #4 H3 37 2 2 5 0 179.998 0.000 0.000 12.000 0.000
C10 C5 #6 C6 #7 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C10 C9 #10 C8 #9 H8 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
O11 C2 #3 C3 #4 H3 7 3 2 5 1 -0.002 0.000 0.000 2.046 0.000
H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
H6 C6 #7 C7 #8 H7 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000
H7 C7 #8 C8 #9 H8 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.2910
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
6.052 23.202 42.619 -19.417 -17.150 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 CL1 #1 4.536 -0.076 0.016 -0.092 2.357 3.866 0.132
C2 #3 CL1 #1 4.037 -0.136 0.137 -0.273 -6.020 4.038 0.136
C4 #5 O1 #2 2.810 1.783 2.890 -1.107 -2.260 3.936 0.063
C5 #6 CL1 #1 3.153 1.739 3.336 -1.597 1.633 4.142 0.136
C5 #6 O1 #2 3.701 -0.051 0.136 -0.187 2.315 3.936 0.063
C5 #6 C2 #3 4.254 -0.063 0.041 -0.104 -8.166 4.095 0.067
C5 #6 C3 #4 3.732 -0.001 0.288 -0.290 1.339 4.193 0.068
C6 #7 CL1 #1 4.553 -0.107 0.040 -0.147 1.515 4.142 0.136
C6 #7 O1 #2 4.172 -0.056 0.029 -0.086 2.743 3.936 0.063
C6 #7 C4 #5 3.806 -0.028 0.227 -0.255 -1.081 4.193 0.068
C7 #8 O1 #2 3.664 -0.046 0.154 -0.200 2.339 3.936 0.063
C7 #8 C4 #5 4.282 -0.066 0.052 -0.118 -1.283 4.193 0.068
C8 #9 C2 #3 3.671 -0.012 0.261 -0.273 -7.085 4.095 0.067
C8 #9 C3 #4 4.182 -0.068 0.070 -0.138 1.596 4.193 0.068
C8 #9 C4 #5 3.753 -0.010 0.269 -0.279 -1.096 4.193 0.068
C8 #9 C5 #6 2.793 3.985 5.844 -1.859 1.971 4.193 0.068
C9 #10 CL1 #1 4.043 -0.134 0.186 -0.320 -0.703 4.142 0.136
C9 #10 C3 #4 2.788 4.048 5.927 -1.879 -0.982 4.193 0.068
C9 #10 C6 #7 2.764 4.397 6.381 -1.984 -1.095 4.193 0.068
C10 #11 C2 #3 2.855 2.473 3.848 -1.375 1.718 4.095 0.067
C10 #11 C7 #8 2.821 3.617 5.364 -1.746 -0.370 4.193 0.068
O11 #12 C4 #5 3.552 -0.024 0.206 -0.230 -4.399 3.916 0.061
O11 #12 C9 #10 3.563 -0.027 0.198 -0.225 -3.241 3.916 0.061
O11 #12 C10 #11 4.080 -0.057 0.036 -0.093 -1.302 3.916 0.061
H3 #13 CL1 #1 2.821 0.689 1.313 -0.624 -1.822 3.713 0.053
H3 #13 O1 #2 3.384 -0.035 0.028 -0.063 -2.529 3.325 0.035
H3 #13 C9 #10 3.870 -0.024 0.019 -0.043 1.048 3.793 0.025
H3 #13 C10 #11 3.434 -0.009 0.085 -0.094 0.305 3.793 0.025
H3 #13 O11 #12 2.556 0.329 0.694 -0.365 -8.172 3.280 0.036
H5 #14 CL1 #1 2.771 0.874 1.574 -0.699 -2.472 3.713 0.053
H5 #14 C4 #5 2.811 0.446 0.788 -0.342 1.457 3.793 0.025
H5 #14 C7 #8 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H5 #14 C8 #9 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H5 #14 C9 #10 3.395 -0.004 0.098 -0.101 0.895 3.793 0.025
H6 #15 C8 #9 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H6 #15 C9 #10 3.852 -0.024 0.020 -0.044 1.053 3.793 0.025
H6 #15 C10 #11 3.417 -0.007 0.090 -0.097 0.306 3.793 0.025
H6 #15 H5 #14 2.452 0.070 0.220 -0.150 2.239 2.970 0.022
H7 #16 C5 #6 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025
H7 #16 C9 #10 3.393 -0.003 0.098 -0.102 0.895 3.793 0.025
H7 #16 C10 #11 3.908 -0.024 0.017 -0.040 0.357 3.793 0.025
H7 #16 H6 #15 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H8 #17 O1 #2 2.592 0.319 0.674 -0.355 -3.288 3.325 0.035
H8 #17 C5 #6 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H8 #17 C6 #7 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H8 #17 C10 #11 3.424 -0.008 0.088 -0.096 0.305 3.793 0.025
H8 #17 H7 #16 2.487 0.051 0.188 -0.137 2.209 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(2-OXO-1,3,2LAMBDA-5--DIOXAPHOSPHORINAN-2-YL) OXIDE P,P' 981051409
New Structure Name/Conformational Index: DAYWEF
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 4
PI PAIR ON O OR S 5
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 10
PI PAIR ON O OR S 11
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO4 P2 #2 PO4 O2 #3 OPO3 O11 #4 OPO3
O13 #5 OPO3 O14 #6 OP C14 #7 CR C15 #8 CR
C16 #9 CR O21 #10 OPO3 O23 #11 OPO3 O24 #12 OP
C24 #13 CR C25 #14 CR C26 #15 CR H141 #16 HC
H142 #17 HC H151 #18 HC H152 #19 HC H161 #20 HC
H162 #21 HC H241 #22 HC H242 #23 HC H251 #24 HC
H252 #25 HC H261 #26 HC H262 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 P2 #2 25 O2 #3 6 O11 #4 6
O13 #5 6 O14 #6 32 C14 #7 1 C15 #8 1
C16 #9 1 O21 #10 6 O23 #11 6 O24 #12 32
C24 #13 1 C25 #14 1 C26 #15 1 H141 #16 5
H142 #17 5 H151 #18 5 H152 #19 5 H161 #20 5
H162 #21 5 H241 #22 5 H242 #23 5 H251 #24 5
H252 #25 5 H261 #26 5 H262 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 P2 #2 0.000 O2 #3 0.000 O11 #4 0.000
O13 #5 0.000 O14 #6 0.000 C14 #7 0.000 C15 #8 0.000
C16 #9 0.000 O21 #10 0.000 O23 #11 0.000 O24 #12 0.000
C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 H141 #16 0.000
H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000
H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000
H252 #25 0.000 H261 #26 0.000 H262 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.514 P2 #2 1.514 O2 #3 -0.542 O11 #4 -0.551
O13 #5 -0.551 O14 #6 -0.700 C14 #7 0.280 C15 #8 0.000
C16 #9 0.280 O21 #10 -0.551 O23 #11 -0.551 O24 #12 -0.700
C24 #13 0.280 C25 #14 0.000 C26 #15 0.280 H141 #16 0.000
H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000
H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000
H252 #25 0.000 H261 #26 0.000 H262 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -244.65193
Bond Stretching 2.36996
Angle Bending 12.07430
Out-of-Plane Bending 0.00000
Stretch-Bend -1.73893
Bond Torsion
Rotatable Bonds 0.10321
Ring Bonds -5.04659
Total Torsion -4.94337
Nonbonded
vdW Repulsion 31.34343
vdW Attraction -24.15040
Net vdW 7.19303
Electrostatic -259.60691
RMS gradient = 3.00E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O2 #3 25 6 0 1.592 1.630 -0.038 0.598 5.243
P1 #1 O11 #4 25 6 0 1.606 1.630 -0.024 0.235 5.243
P1 #1 O13 #5 25 6 0 1.614 1.630 -0.016 0.096 5.243
P1 #1 O14 #6 25 32 0 1.494 1.510 -0.016 0.156 8.296
P2 #2 O2 #3 25 6 0 1.592 1.630 -0.038 0.598 5.243
P2 #2 O21 #10 25 6 0 1.614 1.630 -0.016 0.094 5.243
P2 #2 O23 #11 25 6 0 1.606 1.630 -0.024 0.233 5.243
P2 #2 O24 #12 25 32 0 1.494 1.510 -0.016 0.155 8.296
O11 #4 C16 #9 6 1 0 1.415 1.418 -0.003 0.003 5.047
O13 #5 C14 #7 6 1 0 1.416 1.418 -0.002 0.001 5.047
C14 #7 C15 #8 1 1 0 1.520 1.508 0.012 0.045 4.258
C14 #7 H141 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C14 #7 H142 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C15 #8 C16 #9 1 1 0 1.520 1.508 0.012 0.043 4.258
C15 #8 H151 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C15 #8 H152 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C16 #9 H161 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C16 #9 H162 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
O21 #10 C26 #15 6 1 0 1.416 1.418 -0.002 0.002 5.047
O23 #11 C24 #13 6 1 0 1.415 1.418 -0.003 0.003 5.047
C24 #13 C25 #14 1 1 0 1.520 1.508 0.012 0.043 4.258
C24 #13 H241 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C24 #13 H242 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C25 #14 C26 #15 1 1 0 1.520 1.508 0.012 0.045 4.258
C25 #14 H251 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C25 #14 H252 #25 1 5 0 1.097 1.093 0.004 0.005 4.766
C26 #15 H261 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C26 #15 H262 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.3700
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 P1 #1 O11 6 25 6 0 106.072 99.311 6.761 1.689 1.769
O2 P1 #1 O13 6 25 6 0 102.865 99.311 3.554 0.478 1.769
O2 P1 #1 O14 6 25 32 0 114.702 109.688 5.014 0.798 1.501
O11 P1 #1 O13 6 25 6 0 102.580 99.311 3.269 0.405 1.769
O11 P1 #1 O14 6 25 32 0 115.740 109.688 6.052 1.154 1.501
O13 P1 #1 O14 6 25 32 0 113.390 109.688 3.702 0.439 1.501
O2 P2 #2 O21 6 25 6 0 102.863 99.311 3.552 0.477 1.769
O2 P2 #2 O23 6 25 6 0 106.072 99.311 6.761 1.689 1.769
O2 P2 #2 O24 6 25 32 0 114.711 109.688 5.023 0.801 1.501
O21 P2 #2 O23 6 25 6 0 102.575 99.311 3.264 0.404 1.769
O21 P2 #2 O24 6 25 32 0 113.390 109.688 3.702 0.439 1.501
O23 P2 #2 O24 6 25 32 0 115.738 109.688 6.050 1.153 1.501
P1 O2 #3 P2 25 6 25 0 122.906 129.375 -6.469 0.745 0.777
P1 O11 #4 C16 25 6 1 0 118.217 115.581 2.636 0.164 1.095
P1 O13 #5 C14 25 6 1 0 117.681 115.581 2.100 0.104 1.095
O13 C14 #7 C15 6 1 1 0 110.508 108.133 2.375 0.121 0.992
O13 C14 #7 H141 6 1 5 0 109.365 108.577 0.788 0.011 0.781
O13 C14 #7 H142 6 1 5 0 107.938 108.577 -0.639 0.007 0.781
C15 C14 #7 H141 1 1 5 0 111.347 110.549 0.798 0.009 0.636
C15 C14 #7 H142 1 1 5 0 109.950 110.549 -0.599 0.005 0.636
H141 C14 #7 H142 5 1 5 0 107.628 108.836 -1.208 0.017 0.516
C14 C15 #8 C16 1 1 1 0 110.392 109.608 0.784 0.011 0.851
C14 C15 #8 H151 1 1 5 0 110.415 110.549 -0.134 0.000 0.636
C14 C15 #8 H152 1 1 5 0 108.587 110.549 -1.962 0.054 0.636
C16 C15 #8 H151 1 1 5 0 110.411 110.549 -0.138 0.000 0.636
C16 C15 #8 H152 1 1 5 0 108.600 110.549 -1.949 0.054 0.636
H151 C15 #8 H152 5 1 5 0 108.371 108.836 -0.465 0.002 0.516
O11 C16 #9 C15 6 1 1 0 110.245 108.133 2.112 0.096 0.992
O11 C16 #9 H161 6 1 5 0 108.026 108.577 -0.551 0.005 0.781
O11 C16 #9 H162 6 1 5 0 109.609 108.577 1.032 0.018 0.781
C15 C16 #9 H161 1 1 5 0 110.052 110.549 -0.497 0.003 0.636
C15 C16 #9 H162 1 1 5 0 111.122 110.549 0.573 0.005 0.636
H161 C16 #9 H162 5 1 5 0 107.701 108.836 -1.135 0.015 0.516
P2 O21 #10 C26 25 6 1 0 117.682 115.581 2.101 0.104 1.095
P2 O23 #11 C24 25 6 1 0 118.216 115.581 2.635 0.164 1.095
O23 C24 #13 C25 6 1 1 0 110.244 108.133 2.111 0.095 0.992
O23 C24 #13 H241 6 1 5 0 108.027 108.577 -0.550 0.005 0.781
O23 C24 #13 H242 6 1 5 0 109.617 108.577 1.040 0.018 0.781
C25 C24 #13 H241 1 1 5 0 110.049 110.549 -0.500 0.003 0.636
C25 C24 #13 H242 1 1 5 0 111.117 110.549 0.568 0.004 0.636
H241 C24 #13 H242 5 1 5 0 107.703 108.836 -1.133 0.015 0.516
C24 C25 #14 C26 1 1 1 0 110.391 109.608 0.783 0.011 0.851
C24 C25 #14 H251 1 1 5 0 110.413 110.549 -0.136 0.000 0.636
C24 C25 #14 H252 1 1 5 0 108.601 110.549 -1.948 0.054 0.636
C26 C25 #14 H251 1 1 5 0 110.413 110.549 -0.136 0.000 0.636
C26 C25 #14 H252 1 1 5 0 108.586 110.549 -1.963 0.054 0.636
H251 C25 #14 H252 5 1 5 0 108.372 108.836 -0.464 0.002 0.516
O21 C26 #15 C25 6 1 1 0 110.507 108.133 2.374 0.121 0.992
O21 C26 #15 H261 6 1 5 0 109.364 108.577 0.787 0.011 0.781
O21 C26 #15 H262 6 1 5 0 107.934 108.577 -0.643 0.007 0.781
C25 C26 #15 H261 1 1 5 0 111.348 110.549 0.799 0.009 0.636
C25 C26 #15 H262 1 1 5 0 109.954 110.549 -0.595 0.005 0.636
H261 C26 #15 H262 5 1 5 0 107.628 108.836 -1.208 0.017 0.516
TOTAL ANGLE STRAIN ENERGY = 12.0743
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 P1 #1 O11 6 25 6 0 106.072 6.761 -0.038 -0.195 0.300
O11 P1 #1 O2 6 25 6 0 106.072 6.761 -0.024 -0.124 0.300
O2 P1 #1 O13 6 25 6 0 102.865 3.554 -0.038 -0.103 0.300
O13 P1 #1 O2 6 25 6 0 102.865 3.554 -0.016 -0.042 0.300
O2 P1 #1 O14 6 25 32 0 114.702 5.014 -0.038 -0.145 0.300
O14 P1 #1 O2 32 25 6 0 114.702 5.014 -0.016 -0.060 0.300
O11 P1 #1 O13 6 25 6 0 102.580 3.269 -0.024 -0.060 0.300
O13 P1 #1 O11 6 25 6 0 102.580 3.269 -0.016 -0.039 0.300
O11 P1 #1 O14 6 25 32 0 115.740 6.052 -0.024 -0.111 0.300
O14 P1 #1 O11 32 25 6 0 115.740 6.052 -0.016 -0.072 0.300
O13 P1 #1 O14 6 25 32 0 113.390 3.702 -0.016 -0.044 0.300
O14 P1 #1 O13 32 25 6 0 113.390 3.702 -0.016 -0.044 0.300
O2 P2 #2 O21 6 25 6 0 102.863 3.552 -0.038 -0.103 0.300
O21 P2 #2 O2 6 25 6 0 102.863 3.552 -0.016 -0.042 0.300
O2 P2 #2 O23 6 25 6 0 106.072 6.761 -0.038 -0.195 0.300
O23 P2 #2 O2 6 25 6 0 106.072 6.761 -0.024 -0.124 0.300
O2 P2 #2 O24 6 25 32 0 114.711 5.023 -0.038 -0.145 0.300
O24 P2 #2 O2 32 25 6 0 114.711 5.023 -0.016 -0.060 0.300
O21 P2 #2 O23 6 25 6 0 102.575 3.264 -0.016 -0.038 0.300
O23 P2 #2 O21 6 25 6 0 102.575 3.264 -0.024 -0.060 0.300
O21 P2 #2 O24 6 25 32 0 113.390 3.702 -0.016 -0.043 0.300
O24 P2 #2 O21 32 25 6 0 113.390 3.702 -0.016 -0.044 0.300
O23 P2 #2 O24 6 25 32 0 115.738 6.050 -0.024 -0.111 0.300
O24 P2 #2 O23 32 25 6 0 115.738 6.050 -0.016 -0.072 0.300
P1 O2 #3 P2 25 6 25 0 122.906 -6.469 -0.038 0.311 0.500
P2 O2 #3 P1 25 6 25 0 122.906 -6.469 -0.038 0.311 0.500
P1 O11 #4 C16 25 6 1 0 118.217 2.636 -0.024 -0.081 0.500
C16 O11 #4 P1 1 6 25 0 118.217 2.636 -0.003 -0.006 0.300
P1 O13 #5 C14 25 6 1 0 117.681 2.100 -0.016 -0.041 0.500
C14 O13 #5 P1 1 6 25 0 117.681 2.100 -0.002 -0.003 0.300
O13 C14 #7 C15 6 1 1 0 110.508 2.375 -0.002 -0.005 0.417
C15 C14 #7 O13 1 1 6 0 110.508 2.375 0.012 0.013 0.173
O13 C14 #7 H141 6 1 5 0 109.365 0.788 -0.002 -0.002 0.436
H141 C14 #7 O13 5 1 6 0 109.365 0.788 0.002 0.000 0.013
O13 C14 #7 H142 6 1 5 0 107.938 -0.639 -0.002 0.001 0.436
H142 C14 #7 O13 5 1 6 0 107.938 -0.639 0.001 0.000 0.013
C15 C14 #7 H141 1 1 5 0 111.347 0.798 0.012 0.006 0.227
H141 C14 #7 C15 5 1 1 0 111.347 0.798 0.002 0.000 0.070
C15 C14 #7 H142 1 1 5 0 109.950 -0.599 0.012 -0.004 0.227
H142 C14 #7 C15 5 1 1 0 109.950 -0.599 0.001 0.000 0.070
H141 C14 #7 H142 5 1 5 0 107.628 -1.208 0.002 -0.001 0.115
H142 C14 #7 H141 5 1 5 0 107.628 -1.208 0.001 0.000 0.115
C14 C15 #8 C16 1 1 1 0 110.392 0.784 0.012 0.005 0.206
C16 C15 #8 C14 1 1 1 0 110.392 0.784 0.012 0.005 0.206
C14 C15 #8 H151 1 1 5 0 110.415 -0.134 0.012 -0.001 0.227
H151 C15 #8 C14 5 1 1 0 110.415 -0.134 0.001 0.000 0.070
C14 C15 #8 H152 1 1 5 0 108.587 -1.962 0.012 -0.014 0.227
H152 C15 #8 C14 5 1 1 0 108.587 -1.962 0.004 -0.001 0.070
C16 C15 #8 H151 1 1 5 0 110.411 -0.138 0.012 -0.001 0.227
H151 C15 #8 C16 5 1 1 0 110.411 -0.138 0.001 0.000 0.070
C16 C15 #8 H152 1 1 5 0 108.600 -1.949 0.012 -0.013 0.227
H152 C15 #8 C16 5 1 1 0 108.600 -1.949 0.004 -0.001 0.070
H151 C15 #8 H152 5 1 5 0 108.371 -0.465 0.001 0.000 0.115
H152 C15 #8 H151 5 1 5 0 108.371 -0.465 0.004 -0.001 0.115
O11 C16 #9 C15 6 1 1 0 110.245 2.112 -0.003 -0.006 0.417
C15 C16 #9 O11 1 1 6 0 110.245 2.112 0.012 0.011 0.173
O11 C16 #9 H161 6 1 5 0 108.026 -0.551 -0.003 0.002 0.436
H161 C16 #9 O11 5 1 6 0 108.026 -0.551 0.001 0.000 0.013
O11 C16 #9 H162 6 1 5 0 109.609 1.032 -0.003 -0.003 0.436
H162 C16 #9 O11 5 1 6 0 109.609 1.032 0.002 0.000 0.013
C15 C16 #9 H161 1 1 5 0 110.052 -0.497 0.012 -0.003 0.227
H161 C16 #9 C15 5 1 1 0 110.052 -0.497 0.001 0.000 0.070
C15 C16 #9 H162 1 1 5 0 111.122 0.573 0.012 0.004 0.227
H162 C16 #9 C15 5 1 1 0 111.122 0.573 0.002 0.000 0.070
H161 C16 #9 H162 5 1 5 0 107.701 -1.135 0.001 0.000 0.115
H162 C16 #9 H161 5 1 5 0 107.701 -1.135 0.002 -0.001 0.115
P2 O21 #10 C26 25 6 1 0 117.682 2.101 -0.016 -0.041 0.500
C26 O21 #10 P2 1 6 25 0 117.682 2.101 -0.002 -0.003 0.300
P2 O23 #11 C24 25 6 1 0 118.216 2.635 -0.024 -0.080 0.500
C24 O23 #11 P2 1 6 25 0 118.216 2.635 -0.003 -0.006 0.300
O23 C24 #13 C25 6 1 1 0 110.244 2.111 -0.003 -0.006 0.417
C25 C24 #13 O23 1 1 6 0 110.244 2.111 0.012 0.011 0.173
O23 C24 #13 H241 6 1 5 0 108.027 -0.550 -0.003 0.002 0.436
H241 C24 #13 O23 5 1 6 0 108.027 -0.550 0.001 0.000 0.013
O23 C24 #13 H242 6 1 5 0 109.617 1.040 -0.003 -0.003 0.436
H242 C24 #13 O23 5 1 6 0 109.617 1.040 0.002 0.000 0.013
C25 C24 #13 H241 1 1 5 0 110.049 -0.500 0.012 -0.003 0.227
H241 C24 #13 C25 5 1 1 0 110.049 -0.500 0.001 0.000 0.070
C25 C24 #13 H242 1 1 5 0 111.117 0.568 0.012 0.004 0.227
H242 C24 #13 C25 5 1 1 0 111.117 0.568 0.002 0.000 0.070
H241 C24 #13 H242 5 1 5 0 107.703 -1.133 0.001 0.000 0.115
H242 C24 #13 H241 5 1 5 0 107.703 -1.133 0.002 -0.001 0.115
C24 C25 #14 C26 1 1 1 0 110.391 0.783 0.012 0.005 0.206
C26 C25 #14 C24 1 1 1 0 110.391 0.783 0.012 0.005 0.206
C24 C25 #14 H251 1 1 5 0 110.413 -0.136 0.012 -0.001 0.227
H251 C25 #14 C24 5 1 1 0 110.413 -0.136 0.001 0.000 0.070
C24 C25 #14 H252 1 1 5 0 108.601 -1.948 0.012 -0.013 0.227
H252 C25 #14 C24 5 1 1 0 108.601 -1.948 0.004 -0.001 0.070
C26 C25 #14 H251 1 1 5 0 110.413 -0.136 0.012 -0.001 0.227
H251 C25 #14 C26 5 1 1 0 110.413 -0.136 0.001 0.000 0.070
C26 C25 #14 H252 1 1 5 0 108.586 -1.963 0.012 -0.014 0.227
H252 C25 #14 C26 5 1 1 0 108.586 -1.963 0.004 -0.001 0.070
H251 C25 #14 H252 5 1 5 0 108.372 -0.464 0.001 0.000 0.115
H252 C25 #14 H251 5 1 5 0 108.372 -0.464 0.004 -0.001 0.115
O21 C26 #15 C25 6 1 1 0 110.507 2.374 -0.002 -0.005 0.417
C25 C26 #15 O21 1 1 6 0 110.507 2.374 0.012 0.013 0.173
O21 C26 #15 H261 6 1 5 0 109.364 0.787 -0.002 -0.002 0.436
H261 C26 #15 O21 5 1 6 0 109.364 0.787 0.002 0.000 0.013
O21 C26 #15 H262 6 1 5 0 107.934 -0.643 -0.002 0.001 0.436
H262 C26 #15 O21 5 1 6 0 107.934 -0.643 0.001 0.000 0.013
C25 C26 #15 H261 1 1 5 0 111.348 0.799 0.012 0.006 0.227
H261 C26 #15 C25 5 1 1 0 111.348 0.799 0.002 0.000 0.070
C25 C26 #15 H262 1 1 5 0 109.954 -0.595 0.012 -0.004 0.227
H262 C26 #15 C25 5 1 1 0 109.954 -0.595 0.001 0.000 0.070
H261 C26 #15 H262 5 1 5 0 107.628 -1.208 0.002 -0.001 0.115
H262 C26 #15 H261 5 1 5 0 107.628 -1.208 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.7389
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 O2 #3 P2 #2 O21 25 6 25 6 0 171.301 0.033 0.000 0.000 0.650
P1 O2 #3 P2 #2 O23 25 6 25 6 0 63.952 0.007 0.000 0.000 0.650
P1 O2 #3 P2 #2 O24 25 6 25 32 0 -65.102 0.012 0.000 0.000 0.650
P1 O11 #4 C16 #9 C15 25 6 1 1 0 56.731 0.001 0.000 0.000 0.200
P1 O11 #4 C16 #9 H161 25 6 1 5 0 177.017 0.000 0.000 0.000 0.061
P1 O11 #4 C16 #9 H162 25 6 1 5 0 -65.894 0.001 0.000 0.000 0.061
P1 O13 #5 C14 #7 C15 25 6 1 1 0 -56.612 0.002 0.000 0.000 0.200
P1 O13 #5 C14 #7 H141 25 6 1 5 0 66.304 0.002 0.000 0.000 0.061
P1 O13 #5 C14 #7 H142 25 6 1 5 0 -176.877 0.000 0.000 0.000 0.061
P2 O2 #3 P1 #1 O11 25 6 25 6 0 63.942 0.007 0.000 0.000 0.650
P2 O2 #3 P1 #1 O13 25 6 25 6 0 171.298 0.033 0.000 0.000 0.650
P2 O2 #3 P1 #1 O14 25 6 25 32 0 -65.109 0.012 0.000 0.000 0.650
P2 O21 #10 C26 #15 C25 25 6 1 1 0 -56.616 0.002 0.000 0.000 0.200
P2 O21 #10 C26 #15 H261 25 6 1 5 0 66.301 0.002 0.000 0.000 0.061
P2 O21 #10 C26 #15 H262 25 6 1 5 0 -176.882 0.000 0.000 0.000 0.061
P2 O23 #11 C24 #13 C25 25 6 1 1 0 56.738 0.001 0.000 0.000 0.200
P2 O23 #11 C24 #13 H241 25 6 1 5 0 177.021 0.000 0.000 0.000 0.061
P2 O23 #11 C24 #13 H242 25 6 1 5 0 -65.884 0.001 0.000 0.000 0.061
O2 P1 #1 O11 #4 C16 6 25 6 1 0 59.696 0.000 0.000 0.000 0.777
O2 P1 #1 O13 #5 C14 6 25 6 1 0 -62.360 0.003 0.000 0.000 0.777
O2 P2 #2 O21 #10 C26 6 25 6 1 0 -62.354 0.003 0.000 0.000 0.777
O2 P2 #2 O23 #11 C24 6 25 6 1 0 59.686 0.000 0.000 0.000 0.777
O11 P1 #1 O13 #5 C14 6 25 6 1 0 47.634 0.079 0.000 0.000 0.777
O11 C16 #9 C15 #8 C14 6 1 1 1 0 -58.304 0.748 -0.688 1.757 0.477
O11 C16 #9 C15 #8 H151 6 1 1 5 0 179.325 0.000 -0.654 1.072 0.279
O11 C16 #9 C15 #8 H152 6 1 1 5 0 60.637 0.327 -0.654 1.072 0.279
O13 P1 #1 O11 #4 C16 6 25 6 1 0 -47.864 0.076 0.000 0.000 0.777
O13 C14 #7 C15 #8 C16 6 1 1 1 0 58.543 0.756 -0.688 1.757 0.477
O13 C14 #7 C15 #8 H151 6 1 1 5 0 -179.089 0.000 -0.654 1.072 0.279
O13 C14 #7 C15 #8 H152 6 1 1 5 0 -60.406 0.322 -0.654 1.072 0.279
O14 P1 #1 O11 #4 C16 32 25 6 1 0 -171.863 0.052 1.205 0.914 0.612
O14 P1 #1 O13 #5 C14 32 25 6 1 0 173.179 0.036 1.205 0.914 0.612
C14 C15 #8 C16 #9 H161 1 1 1 5 0 -177.364 0.000 0.639 -0.630 0.264
C14 C15 #8 C16 #9 H162 1 1 1 5 0 63.427 -0.039 0.639 -0.630 0.264
C16 C15 #8 C14 #7 H141 1 1 1 5 0 -63.213 -0.037 0.639 -0.630 0.264
C16 C15 #8 C14 #7 H142 1 1 1 5 0 177.594 0.000 0.639 -0.630 0.264
O21 P2 #2 O23 #11 C24 6 25 6 1 0 -47.870 0.076 0.000 0.000 0.777
O21 C26 #15 C25 #14 C24 6 1 1 1 0 58.544 0.756 -0.688 1.757 0.477
O21 C26 #15 C25 #14 H251 6 1 1 5 0 -179.087 0.000 -0.654 1.072 0.279
O21 C26 #15 C25 #14 H252 6 1 1 5 0 -60.405 0.322 -0.654 1.072 0.279
O23 P2 #2 O21 #10 C26 6 25 6 1 0 47.638 0.079 0.000 0.000 0.777
O23 C24 #13 C25 #14 C26 6 1 1 1 0 -58.308 0.748 -0.688 1.757 0.477
O23 C24 #13 C25 #14 H251 6 1 1 5 0 179.323 0.000 -0.654 1.072 0.279
O23 C24 #13 C25 #14 H252 6 1 1 5 0 60.632 0.327 -0.654 1.072 0.279
O24 P2 #2 O21 #10 C26 32 25 6 1 0 173.176 0.036 1.205 0.914 0.612
O24 P2 #2 O23 #11 C24 32 25 6 1 0 -171.862 0.052 1.205 0.914 0.612
C24 C25 #14 C26 #15 H261 1 1 1 5 0 -63.211 -0.037 0.639 -0.630 0.264
C24 C25 #14 C26 #15 H262 1 1 1 5 0 177.592 0.000 0.639 -0.630 0.264
C26 C25 #14 C24 #13 H241 1 1 1 5 0 -177.367 0.000 0.639 -0.630 0.264
C26 C25 #14 C24 #13 H242 1 1 1 5 0 63.429 -0.039 0.639 -0.630 0.264
H141 C14 #7 C15 #8 H151 5 1 1 5 0 59.156 -0.807 0.284 -1.386 0.314
H141 C14 #7 C15 #8 H152 5 1 1 5 0 177.838 -0.001 0.284 -1.386 0.314
H142 C14 #7 C15 #8 H151 5 1 1 5 0 -60.038 -0.827 0.284 -1.386 0.314
H142 C14 #7 C15 #8 H152 5 1 1 5 0 58.645 -0.794 0.284 -1.386 0.314
H151 C15 #8 C16 #9 H161 5 1 1 5 0 60.265 -0.833 0.284 -1.386 0.314
H151 C15 #8 C16 #9 H162 5 1 1 5 0 -58.943 -0.802 0.284 -1.386 0.314
H152 C15 #8 C16 #9 H161 5 1 1 5 0 -58.423 -0.789 0.284 -1.386 0.314
H152 C15 #8 C16 #9 H162 5 1 1 5 0 -177.632 -0.001 0.284 -1.386 0.314
H241 C24 #13 C25 #14 H251 5 1 1 5 0 60.264 -0.833 0.284 -1.386 0.314
H241 C24 #13 C25 #14 H252 5 1 1 5 0 -58.427 -0.789 0.284 -1.386 0.314
H242 C24 #13 C25 #14 H251 5 1 1 5 0 -58.941 -0.802 0.284 -1.386 0.314
H242 C24 #13 C25 #14 H252 5 1 1 5 0 -177.632 -0.001 0.284 -1.386 0.314
H251 C25 #14 C26 #15 H261 5 1 1 5 0 59.159 -0.807 0.284 -1.386 0.314
H251 C25 #14 C26 #15 H262 5 1 1 5 0 -60.039 -0.827 0.284 -1.386 0.314
H252 C25 #14 C26 #15 H261 5 1 1 5 0 177.841 -0.001 0.284 -1.386 0.314
H252 C25 #14 C26 #15 H262 5 1 1 5 0 58.643 -0.794 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -4.9434
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-252.311 7.193 31.343 -24.150 -259.607 0.103
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O11 #4 P2 #2 3.282 -0.032 0.523 -0.554 -62.364 3.651 0.138
O13 #5 P2 #2 4.043 -0.105 0.037 -0.142 -50.761 3.651 0.138
O14 #6 P2 #2 3.405 -0.093 0.369 -0.462 -76.380 3.679 0.139
C14 #7 P2 #2 4.472 -0.079 0.018 -0.097 31.122 3.842 0.131
C14 #7 O2 #3 3.012 0.414 0.998 -0.584 -12.352 3.771 0.068
C14 #7 O11 #4 2.873 0.855 1.647 -0.791 -13.150 3.771 0.068
C14 #7 O14 #6 3.883 -0.067 0.051 -0.119 -12.412 3.795 0.069
C15 #8 P1 #1 3.019 1.049 2.301 -1.252 0.000 3.842 0.131
C15 #8 O2 #3 3.633 -0.064 0.109 -0.173 0.000 3.771 0.068
C15 #8 O14 #6 4.338 -0.045 0.012 -0.057 0.000 3.795 0.069
C16 #9 P2 #2 3.806 -0.131 0.148 -0.279 36.497 3.842 0.131
C16 #9 O2 #3 3.057 0.319 0.850 -0.531 -12.176 3.771 0.068
C16 #9 O13 #5 2.881 0.824 1.601 -0.777 -13.115 3.771 0.068
C16 #9 O14 #6 3.903 -0.067 0.048 -0.115 -12.348 3.795 0.069
O21 #10 P1 #1 4.044 -0.105 0.037 -0.142 -50.760 3.651 0.138
O23 #11 P1 #1 3.282 -0.032 0.522 -0.554 -62.362 3.651 0.138
O23 #11 O11 #4 4.033 -0.052 0.015 -0.067 24.707 3.558 0.076
O23 #11 O14 #6 3.142 0.033 0.395 -0.362 40.135 3.590 0.076
O24 #12 P1 #1 3.405 -0.093 0.369 -0.462 -76.378 3.679 0.139
O24 #12 O11 #4 3.142 0.033 0.395 -0.362 40.135 3.590 0.076
O24 #12 O14 #6 4.156 -0.049 0.013 -0.062 38.690 3.620 0.076
O24 #12 C16 #9 3.428 -0.022 0.245 -0.268 -18.713 3.795 0.069
C24 #13 P1 #1 3.806 -0.131 0.148 -0.279 36.496 3.842 0.131
C24 #13 O2 #3 3.057 0.319 0.850 -0.531 -12.176 3.771 0.068
C24 #13 O14 #6 3.428 -0.022 0.246 -0.268 -18.714 3.795 0.069
C24 #13 O21 #10 2.881 0.824 1.601 -0.777 -13.115 3.771 0.068
C24 #13 O24 #12 3.903 -0.067 0.048 -0.115 -12.348 3.795 0.069
C25 #14 P2 #2 3.019 1.048 2.300 -1.252 0.000 3.842 0.131
C25 #14 O2 #3 3.633 -0.064 0.109 -0.173 0.000 3.771 0.068
C25 #14 O24 #12 4.338 -0.045 0.012 -0.057 0.000 3.795 0.069
C26 #15 P1 #1 4.472 -0.079 0.018 -0.097 31.122 3.842 0.131
C26 #15 O2 #3 3.012 0.414 0.998 -0.584 -12.352 3.771 0.068
C26 #15 O23 #11 2.873 0.855 1.646 -0.791 -13.150 3.771 0.068
C26 #15 O24 #12 3.883 -0.067 0.051 -0.119 -12.411 3.795 0.069
H141 #16 P1 #1 2.884 0.146 0.534 -0.387 0.000 3.449 0.061
H141 #16 O2 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H141 #16 O11 #4 3.287 -0.035 0.041 -0.076 0.000 3.325 0.035
H141 #16 C16 #9 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H142 #17 P1 #1 3.516 -0.060 0.047 -0.107 0.000 3.449 0.061
H142 #17 C16 #9 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H151 #18 O11 #4 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H151 #18 O13 #5 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035
H151 #18 H141 #16 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H151 #18 H142 #17 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H152 #19 P1 #1 3.345 -0.059 0.089 -0.148 0.000 3.449 0.061
H152 #19 O11 #4 2.656 0.214 0.517 -0.303 0.000 3.325 0.035
H152 #19 O13 #5 2.660 0.210 0.510 -0.300 0.000 3.325 0.035
H152 #19 H141 #16 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H152 #19 H142 #17 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
H161 #20 P1 #1 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061
H161 #20 C14 #7 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H161 #20 H151 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H161 #20 H152 #19 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H162 #21 P1 #1 2.887 0.144 0.529 -0.385 0.000 3.449 0.061
H162 #21 P2 #2 3.249 -0.050 0.129 -0.179 0.000 3.449 0.061
H162 #21 O2 #3 2.735 0.124 0.375 -0.251 0.000 3.325 0.035
H162 #21 O13 #5 3.295 -0.035 0.040 -0.075 0.000 3.325 0.035
H162 #21 C14 #7 2.783 0.286 0.583 -0.297 0.000 3.599 0.028
H162 #21 O24 #12 2.793 0.102 0.334 -0.233 0.000 3.368 0.034
H162 #21 H141 #16 2.625 0.003 0.100 -0.097 0.000 2.970 0.022
H162 #21 H151 #18 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H162 #21 H152 #19 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H241 #22 P2 #2 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061
H241 #22 C26 #15 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H242 #23 P1 #1 3.249 -0.050 0.129 -0.179 0.000 3.449 0.061
H242 #23 P2 #2 2.887 0.144 0.529 -0.385 0.000 3.449 0.061
H242 #23 O2 #3 2.735 0.124 0.375 -0.251 0.000 3.325 0.035
H242 #23 O14 #6 2.793 0.102 0.335 -0.233 0.000 3.368 0.034
H242 #23 O21 #10 3.295 -0.035 0.040 -0.075 0.000 3.325 0.035
H242 #23 C26 #15 2.783 0.286 0.583 -0.297 0.000 3.599 0.028
H251 #24 O21 #10 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035
H251 #24 O23 #11 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H251 #24 H241 #22 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H251 #24 H242 #23 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H252 #25 P2 #2 3.345 -0.059 0.089 -0.148 0.000 3.449 0.061
H252 #25 O21 #10 2.660 0.210 0.510 -0.300 0.000 3.325 0.035
H252 #25 O23 #11 2.656 0.214 0.517 -0.303 0.000 3.325 0.035
H252 #25 H241 #22 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H252 #25 H242 #23 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H261 #26 P2 #2 2.884 0.146 0.534 -0.387 0.000 3.449 0.061
H261 #26 O2 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H261 #26 O23 #11 3.287 -0.035 0.041 -0.076 0.000 3.325 0.035
H261 #26 C24 #13 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H261 #26 H242 #23 2.625 0.003 0.100 -0.097 0.000 2.970 0.022
H261 #26 H251 #24 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H261 #26 H252 #25 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H262 #27 P2 #2 3.516 -0.060 0.047 -0.107 0.000 3.449 0.061
H262 #27 C24 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H262 #27 H251 #24 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H262 #27 H252 #25 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRISPIRO(2.1.2.1.2.1)DODECANE-4,8,12-TRIONE 981051409
New Structure Name/Conformational Index: DAZVEF
RING 1 HAS 4 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 4 IS A 3-MEMBERED RING
SUBRING 3 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=OR O1 #2 O=CR C2 #3 CR3R C3 #4 CR3R
C4 #5 CR3R C5 #6 C=OR O2 #7 O=CR C6 #8 CR3R
C7 #9 CR3R C8 #10 CR3R C9 #11 C=OR O3 #12 O=CR
C10 #13 CR3R C11 #14 CR3R C12 #15 CR3R H1 #16 HC
H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H12 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 O1 #2 7 C2 #3 22 C3 #4 22
C4 #5 22 C5 #6 3 O2 #7 7 C6 #8 22
C7 #9 22 C8 #10 22 C9 #11 3 O3 #12 7
C10 #13 22 C11 #14 22 C12 #15 22 H1 #16 5
H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H12 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 O2 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O3 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.570 O1 #2 -0.570 C2 #3 0.000 C3 #4 -0.200
C4 #5 -0.200 C5 #6 0.570 O2 #7 -0.570 C6 #8 0.000
C7 #9 -0.200 C8 #10 -0.200 C9 #11 0.570 O3 #12 -0.570
C10 #13 0.000 C11 #14 -0.200 C12 #15 -0.200 H1 #16 0.100
H2 #17 0.100 H3 #18 0.100 H4 #19 0.100 H5 #20 0.100
H6 #21 0.100 H7 #22 0.100 H8 #23 0.100 H9 #24 0.100
H10 #25 0.100 H11 #26 0.100 H12 #27 0.100
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 69.37452
Bond Stretching 3.49662
Angle Bending 3.79089
Out-of-Plane Bending 0.03063
Stretch-Bend -1.88144
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 20.73449
Total Torsion 20.73449
Nonbonded
vdW Repulsion 37.86869
vdW Attraction -24.97930
Net vdW 12.88939
Electrostatic 30.31394
RMS gradient = 3.66E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #2 3 7 0 1.225 1.222 0.003 0.007 12.950
C1 #1 C2 #3 3 22 0 1.500 1.465 0.035 0.381 4.593
C1 #1 C10 #13 3 22 0 1.497 1.465 0.032 0.317 4.593
C2 #3 C3 #4 22 22 0 1.528 1.499 0.029 0.230 3.969
C2 #3 C4 #5 22 22 0 1.528 1.499 0.029 0.224 3.969
C2 #3 C5 #6 22 3 0 1.498 1.465 0.033 0.336 4.593
C3 #4 C4 #5 22 22 0 1.499 1.499 0.000 0.000 3.969
C3 #4 H1 #16 22 5 0 1.085 1.082 0.003 0.004 5.191
C3 #4 H2 #17 22 5 0 1.085 1.082 0.003 0.004 5.191
C4 #5 H3 #18 22 5 0 1.085 1.082 0.003 0.003 5.191
C4 #5 H4 #19 22 5 0 1.085 1.082 0.003 0.004 5.191
C5 #6 O2 #7 3 7 0 1.224 1.222 0.002 0.004 12.950
C5 #6 C6 #8 3 22 0 1.498 1.465 0.033 0.338 4.593
C6 #8 C7 #9 22 22 0 1.528 1.499 0.029 0.228 3.969
C6 #8 C8 #10 22 22 0 1.528 1.499 0.029 0.225 3.969
C6 #8 C9 #11 22 3 0 1.500 1.465 0.035 0.383 4.593
C7 #9 C8 #10 22 22 0 1.499 1.499 0.000 0.000 3.969
C7 #9 H5 #20 22 5 0 1.085 1.082 0.003 0.004 5.191
C7 #9 H6 #21 22 5 0 1.085 1.082 0.003 0.004 5.191
C8 #10 H7 #22 22 5 0 1.085 1.082 0.003 0.003 5.191
C8 #10 H8 #23 22 5 0 1.085 1.082 0.003 0.004 5.191
C9 #11 O3 #12 3 7 0 1.225 1.222 0.003 0.007 12.950
C9 #11 C10 #13 3 22 0 1.497 1.465 0.032 0.314 4.593
C10 #13 C11 #14 22 22 0 1.528 1.499 0.029 0.226 3.969
C10 #13 C12 #15 22 22 0 1.528 1.499 0.029 0.230 3.969
C11 #14 C12 #15 22 22 0 1.497 1.499 -0.002 0.002 3.969
C11 #14 H9 #24 22 5 0 1.085 1.082 0.003 0.004 5.191
C11 #14 H10 #25 22 5 0 1.085 1.082 0.003 0.004 5.191
C12 #15 H11 #26 22 5 0 1.085 1.082 0.003 0.004 5.191
C12 #15 H12 #27 22 5 0 1.085 1.082 0.003 0.004 5.191
TOTAL BOND STRAIN ENERGY = 3.4966
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 C2 7 3 22 0 122.104 121.851 0.253 0.002 1.093
O1 C1 #1 C10 7 3 22 0 121.980 121.851 0.129 0.000 1.093
C2 C1 #1 C10 22 3 22 0 115.911 115.334 0.577 0.007 0.932
C1 C2 #3 C3 3 22 22 0 117.401 119.252 -1.851 0.066 0.861
C1 C2 #3 C4 3 22 22 0 117.675 119.252 -1.577 0.047 0.861
C1 C2 #3 C5 3 22 3 0 116.208 122.977 -6.769 0.861 0.819
C3 C2 #3 C4 22 22 22 3 58.728 60.000 -1.272 0.006 0.171
C3 C2 #3 C5 22 22 3 0 118.199 119.252 -1.053 0.021 0.861
C4 C2 #3 C5 22 22 3 0 116.377 119.252 -2.875 0.159 0.861
C2 C3 #4 C4 22 22 22 3 60.623 60.000 0.623 0.001 0.171
C2 C3 #4 H1 22 22 5 0 118.579 117.875 0.704 0.006 0.583
C2 C3 #4 H2 22 22 5 0 118.747 117.875 0.872 0.010 0.583
C4 C3 #4 H1 22 22 5 0 117.781 117.875 -0.094 0.000 0.583
C4 C3 #4 H2 22 22 5 0 117.945 117.875 0.070 0.000 0.583
H1 C3 #4 H2 5 22 5 0 113.454 114.938 -1.484 0.012 0.242
C2 C4 #5 C3 22 22 22 3 60.649 60.000 0.649 0.002 0.171
C2 C4 #5 H3 22 22 5 0 118.776 117.875 0.901 0.010 0.583
C2 C4 #5 H4 22 22 5 0 118.632 117.875 0.757 0.007 0.583
C3 C4 #5 H3 22 22 5 0 117.461 117.875 -0.414 0.002 0.583
C3 C4 #5 H4 22 22 5 0 117.558 117.875 -0.317 0.001 0.583
H3 C4 #5 H4 5 22 5 0 113.805 114.938 -1.133 0.007 0.242
C2 C5 #6 O2 22 3 7 0 122.222 121.851 0.371 0.003 1.093
C2 C5 #6 C6 22 3 22 0 115.537 115.334 0.203 0.001 0.932
O2 C5 #6 C6 7 3 22 0 122.214 121.851 0.363 0.003 1.093
C5 C6 #8 C7 3 22 22 0 118.200 119.252 -1.052 0.021 0.861
C5 C6 #8 C8 3 22 22 0 116.380 119.252 -2.872 0.159 0.861
C5 C6 #8 C9 3 22 3 0 116.202 122.977 -6.775 0.863 0.819
C7 C6 #8 C8 22 22 22 3 58.729 60.000 -1.271 0.006 0.171
C7 C6 #8 C9 22 22 3 0 117.405 119.252 -1.847 0.065 0.861
C8 C6 #8 C9 22 22 3 0 117.676 119.252 -1.576 0.047 0.861
C6 C7 #9 C8 22 22 22 3 60.629 60.000 0.629 0.001 0.171
C6 C7 #9 H5 22 22 5 0 118.752 117.875 0.877 0.010 0.583
C6 C7 #9 H6 22 22 5 0 118.582 117.875 0.707 0.006 0.583
C8 C7 #9 H5 22 22 5 0 117.949 117.875 0.074 0.000 0.583
C8 C7 #9 H6 22 22 5 0 117.780 117.875 -0.095 0.000 0.583
H5 C7 #9 H6 5 22 5 0 113.446 114.938 -1.492 0.012 0.242
C6 C8 #10 C7 22 22 22 3 60.642 60.000 0.642 0.002 0.171
C6 C8 #10 H7 22 22 5 0 118.775 117.875 0.900 0.010 0.583
C6 C8 #10 H8 22 22 5 0 118.632 117.875 0.757 0.007 0.583
C7 C8 #10 H7 22 22 5 0 117.462 117.875 -0.413 0.002 0.583
C7 C8 #10 H8 22 22 5 0 117.567 117.875 -0.308 0.001 0.583
H7 C8 #10 H8 5 22 5 0 113.803 114.938 -1.135 0.007 0.242
C6 C9 #11 O3 22 3 7 0 122.098 121.851 0.247 0.001 1.093
C6 C9 #11 C10 22 3 22 0 115.914 115.334 0.580 0.007 0.932
O3 C9 #11 C10 7 3 22 0 121.983 121.851 0.132 0.000 1.093
C1 C10 #13 C9 3 22 3 0 115.691 122.977 -7.286 1.002 0.819
C1 C10 #13 C11 3 22 22 0 118.410 119.252 -0.842 0.013 0.861
C1 C10 #13 C12 3 22 22 0 116.820 119.252 -2.432 0.114 0.861
C9 C10 #13 C11 3 22 22 0 118.411 119.252 -0.841 0.013 0.861
C9 C10 #13 C12 3 22 22 0 116.822 119.252 -2.430 0.113 0.861
C11 C10 #13 C12 22 22 22 3 58.646 60.000 -1.354 0.007 0.171
C10 C11 #14 C12 22 22 22 3 60.686 60.000 0.686 0.002 0.171
C10 C11 #14 H9 22 22 5 0 118.586 117.875 0.711 0.006 0.583
C10 C11 #14 H10 22 22 5 0 118.588 117.875 0.713 0.006 0.583
C12 C11 #14 H9 22 22 5 0 118.087 117.875 0.212 0.001 0.583
C12 C11 #14 H10 22 22 5 0 118.086 117.875 0.211 0.001 0.583
H9 C11 #14 H10 5 22 5 0 113.261 114.938 -1.677 0.015 0.242
C10 C12 #15 C11 22 22 22 3 60.669 60.000 0.669 0.002 0.171
C10 C12 #15 H11 22 22 5 0 118.746 117.875 0.871 0.010 0.583
C10 C12 #15 H12 22 22 5 0 118.745 117.875 0.870 0.010 0.583
C11 C12 #15 H11 22 22 5 0 117.421 117.875 -0.454 0.003 0.583
C11 C12 #15 H12 22 22 5 0 117.422 117.875 -0.453 0.003 0.583
H11 C12 #15 H12 5 22 5 0 113.846 114.938 -1.092 0.006 0.242
TOTAL ANGLE STRAIN ENERGY = 3.7909
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 C2 7 3 22 0 122.104 0.253 0.003 0.001 0.300
C2 C1 #1 O1 22 3 7 0 122.104 0.253 0.035 0.007 0.300
O1 C1 #1 C10 7 3 22 0 121.980 0.129 0.003 0.000 0.300
C10 C1 #1 O1 22 3 7 0 121.980 0.129 0.032 0.003 0.300
C2 C1 #1 C10 22 3 22 0 115.911 0.577 0.035 0.015 0.300
C10 C1 #1 C2 22 3 22 0 115.911 0.577 0.032 0.014 0.300
C1 C2 #3 C3 3 22 22 0 117.401 -1.851 0.035 -0.049 0.300
C3 C2 #3 C1 22 22 3 0 117.401 -1.851 0.029 -0.041 0.300
C1 C2 #3 C4 3 22 22 0 117.675 -1.577 0.035 -0.042 0.300
C4 C2 #3 C1 22 22 3 0 117.675 -1.577 0.029 -0.034 0.300
C1 C2 #3 C5 3 22 3 0 116.208 -6.769 0.035 -0.179 0.300
C5 C2 #3 C1 3 22 3 0 116.208 -6.769 0.033 -0.168 0.300
C3 C2 #3 C5 22 22 3 0 118.199 -1.053 0.029 -0.023 0.300
C5 C2 #3 C3 3 22 22 0 118.199 -1.053 0.033 -0.026 0.300
C4 C2 #3 C5 22 22 3 0 116.377 -2.875 0.029 -0.062 0.300
C5 C2 #3 C4 3 22 22 0 116.377 -2.875 0.033 -0.071 0.300
C2 C3 #4 H1 22 22 5 0 118.579 0.704 0.029 0.006 0.108
H1 C3 #4 C2 5 22 22 0 118.579 0.704 0.003 0.001 0.181
C2 C3 #4 H2 22 22 5 0 118.747 0.872 0.029 0.007 0.108
H2 C3 #4 C2 5 22 22 0 118.747 0.872 0.003 0.001 0.181
C4 C3 #4 H1 22 22 5 0 117.781 -0.094 0.000 0.000 0.108
H1 C3 #4 C4 5 22 22 0 117.781 -0.094 0.003 0.000 0.181
C4 C3 #4 H2 22 22 5 0 117.945 0.070 0.000 0.000 0.108
H2 C3 #4 C4 5 22 22 0 117.945 0.070 0.003 0.000 0.181
H1 C3 #4 H2 5 22 5 0 113.454 -1.484 0.003 -0.003 0.254
H2 C3 #4 H1 5 22 5 0 113.454 -1.484 0.003 -0.003 0.254
C2 C4 #5 H3 22 22 5 0 118.776 0.901 0.029 0.007 0.108
H3 C4 #5 C2 5 22 22 0 118.776 0.901 0.003 0.001 0.181
C2 C4 #5 H4 22 22 5 0 118.632 0.757 0.029 0.006 0.108
H4 C4 #5 C2 5 22 22 0 118.632 0.757 0.003 0.001 0.181
C3 C4 #5 H3 22 22 5 0 117.461 -0.414 0.000 0.000 0.108
H3 C4 #5 C3 5 22 22 0 117.461 -0.414 0.003 -0.001 0.181
C3 C4 #5 H4 22 22 5 0 117.558 -0.317 0.000 0.000 0.108
H4 C4 #5 C3 5 22 22 0 117.558 -0.317 0.003 0.000 0.181
H3 C4 #5 H4 5 22 5 0 113.805 -1.133 0.003 -0.002 0.254
H4 C4 #5 H3 5 22 5 0 113.805 -1.133 0.003 -0.002 0.254
C2 C5 #6 O2 22 3 7 0 122.222 0.371 0.033 0.009 0.300
O2 C5 #6 C2 7 3 22 0 122.222 0.371 0.002 0.001 0.300
C2 C5 #6 C6 22 3 22 0 115.537 0.203 0.033 0.005 0.300
C6 C5 #6 C2 22 3 22 0 115.537 0.203 0.033 0.005 0.300
O2 C5 #6 C6 7 3 22 0 122.214 0.363 0.002 0.001 0.300
C6 C5 #6 O2 22 3 7 0 122.214 0.363 0.033 0.009 0.300
C5 C6 #8 C7 3 22 22 0 118.200 -1.052 0.033 -0.026 0.300
C7 C6 #8 C5 22 22 3 0 118.200 -1.052 0.029 -0.023 0.300
C5 C6 #8 C8 3 22 22 0 116.380 -2.872 0.033 -0.071 0.300
C8 C6 #8 C5 22 22 3 0 116.380 -2.872 0.029 -0.062 0.300
C5 C6 #8 C9 3 22 3 0 116.202 -6.775 0.033 -0.169 0.300
C9 C6 #8 C5 3 22 3 0 116.202 -6.775 0.035 -0.180 0.300
C7 C6 #8 C9 22 22 3 0 117.405 -1.847 0.029 -0.040 0.300
C9 C6 #8 C7 3 22 22 0 117.405 -1.847 0.035 -0.049 0.300
C8 C6 #8 C9 22 22 3 0 117.676 -1.576 0.029 -0.034 0.300
C9 C6 #8 C8 3 22 22 0 117.676 -1.576 0.035 -0.042 0.300
C6 C7 #9 H5 22 22 5 0 118.752 0.877 0.029 0.007 0.108
H5 C7 #9 C6 5 22 22 0 118.752 0.877 0.003 0.001 0.181
C6 C7 #9 H6 22 22 5 0 118.582 0.707 0.029 0.006 0.108
H6 C7 #9 C6 5 22 22 0 118.582 0.707 0.003 0.001 0.181
C8 C7 #9 H5 22 22 5 0 117.949 0.074 0.000 0.000 0.108
H5 C7 #9 C8 5 22 22 0 117.949 0.074 0.003 0.000 0.181
C8 C7 #9 H6 22 22 5 0 117.780 -0.095 0.000 0.000 0.108
H6 C7 #9 C8 5 22 22 0 117.780 -0.095 0.003 0.000 0.181
H5 C7 #9 H6 5 22 5 0 113.446 -1.492 0.003 -0.003 0.254
H6 C7 #9 H5 5 22 5 0 113.446 -1.492 0.003 -0.003 0.254
C6 C8 #10 H7 22 22 5 0 118.775 0.900 0.029 0.007 0.108
H7 C8 #10 C6 5 22 22 0 118.775 0.900 0.003 0.001 0.181
C6 C8 #10 H8 22 22 5 0 118.632 0.757 0.029 0.006 0.108
H8 C8 #10 C6 5 22 22 0 118.632 0.757 0.003 0.001 0.181
C7 C8 #10 H7 22 22 5 0 117.462 -0.413 0.000 0.000 0.108
H7 C8 #10 C7 5 22 22 0 117.462 -0.413 0.003 -0.001 0.181
C7 C8 #10 H8 22 22 5 0 117.567 -0.308 0.000 0.000 0.108
H8 C8 #10 C7 5 22 22 0 117.567 -0.308 0.003 0.000 0.181
H7 C8 #10 H8 5 22 5 0 113.803 -1.135 0.003 -0.002 0.254
H8 C8 #10 H7 5 22 5 0 113.803 -1.135 0.003 -0.002 0.254
C6 C9 #11 O3 22 3 7 0 122.098 0.247 0.035 0.007 0.300
O3 C9 #11 C6 7 3 22 0 122.098 0.247 0.003 0.001 0.300
C6 C9 #11 C10 22 3 22 0 115.914 0.580 0.035 0.015 0.300
C10 C9 #11 C6 22 3 22 0 115.914 0.580 0.032 0.014 0.300
O3 C9 #11 C10 7 3 22 0 121.983 0.132 0.003 0.000 0.300
C10 C9 #11 O3 22 3 7 0 121.983 0.132 0.032 0.003 0.300
C1 C10 #13 C9 3 22 3 0 115.691 -7.286 0.032 -0.176 0.300
C9 C10 #13 C1 3 22 3 0 115.691 -7.286 0.032 -0.175 0.300
C1 C10 #13 C11 3 22 22 0 118.410 -0.842 0.032 -0.020 0.300
C11 C10 #13 C1 22 22 3 0 118.410 -0.842 0.029 -0.018 0.300
C1 C10 #13 C12 3 22 22 0 116.820 -2.432 0.032 -0.059 0.300
C12 C10 #13 C1 22 22 3 0 116.820 -2.432 0.029 -0.054 0.300
C9 C10 #13 C11 3 22 22 0 118.411 -0.841 0.032 -0.020 0.300
C11 C10 #13 C9 22 22 3 0 118.411 -0.841 0.029 -0.018 0.300
C9 C10 #13 C12 3 22 22 0 116.822 -2.430 0.032 -0.058 0.300
C12 C10 #13 C9 22 22 3 0 116.822 -2.430 0.029 -0.053 0.300
C10 C11 #14 H9 22 22 5 0 118.586 0.711 0.029 0.006 0.108
H9 C11 #14 C10 5 22 22 0 118.586 0.711 0.003 0.001 0.181
C10 C11 #14 H10 22 22 5 0 118.588 0.713 0.029 0.006 0.108
H10 C11 #14 C10 5 22 22 0 118.588 0.713 0.003 0.001 0.181
C12 C11 #14 H9 22 22 5 0 118.087 0.212 -0.002 0.000 0.108
H9 C11 #14 C12 5 22 22 0 118.087 0.212 0.003 0.000 0.181
C12 C11 #14 H10 22 22 5 0 118.086 0.211 -0.002 0.000 0.108
H10 C11 #14 C12 5 22 22 0 118.086 0.211 0.003 0.000 0.181
H9 C11 #14 H10 5 22 5 0 113.261 -1.677 0.003 -0.004 0.254
H10 C11 #14 H9 5 22 5 0 113.261 -1.677 0.003 -0.004 0.254
C10 C12 #15 H11 22 22 5 0 118.746 0.871 0.029 0.007 0.108
H11 C12 #15 C10 5 22 22 0 118.746 0.871 0.003 0.001 0.181
C10 C12 #15 H12 22 22 5 0 118.745 0.870 0.029 0.007 0.108
H12 C12 #15 C10 5 22 22 0 118.745 0.870 0.003 0.001 0.181
C11 C12 #15 H11 22 22 5 0 117.421 -0.454 -0.002 0.000 0.108
H11 C12 #15 C11 5 22 22 0 117.421 -0.454 0.003 -0.001 0.181
C11 C12 #15 H12 22 22 5 0 117.422 -0.453 -0.002 0.000 0.108
H12 C12 #15 C11 5 22 22 0 117.422 -0.453 0.003 -0.001 0.181
H11 C12 #15 H12 5 22 5 0 113.846 -1.092 0.003 -0.002 0.254
H12 C12 #15 H11 5 22 5 0 113.846 -1.092 0.003 -0.002 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -1.8814
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 C10 #13 7 3 22 22 0.686 0.001 0.130
O1 C1 C10 C2 #3 7 3 22 22 -0.685 0.001 0.130
C2 C1 C10 O1 #2 22 3 22 7 0.646 0.001 0.130
C2 C5 O2 C6 #8 22 3 7 22 -1.670 0.008 0.130
C2 C5 C6 O2 #7 22 3 22 7 1.566 0.007 0.130
O2 C5 C6 C2 #3 7 3 22 22 -1.670 0.008 0.130
C6 C9 O3 C10 #13 22 3 7 22 0.686 0.001 0.130
C6 C9 C10 O3 #12 22 3 22 7 -0.647 0.001 0.130
O3 C9 C10 C6 #8 7 3 22 22 0.686 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0306
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #3 C3 #4 C4 3 22 22 22 0 107.292 0.211 0.000 0.000 0.236
C1 C2 #3 C3 #4 H1 3 22 22 5 0 -0.312 0.236 0.000 0.000 0.236
C1 C2 #3 C3 #4 H2 3 22 22 5 0 -144.975 0.149 0.000 0.000 0.236
C1 C2 #3 C4 #5 C3 3 22 22 22 0 -106.827 0.209 0.000 0.000 0.236
C1 C2 #3 C4 #5 H3 3 22 22 5 0 146.031 0.142 0.000 0.000 0.236
C1 C2 #3 C4 #5 H4 3 22 22 5 0 0.495 0.236 0.000 0.000 0.236
C1 C2 #3 C5 #6 O2 3 22 3 7 0 143.148 0.414 0.000 0.400 0.400
C1 C2 #3 C5 #6 C6 3 22 3 22 0 -38.703 0.000 0.000 0.000 0.000
C1 C10 #13 C9 #11 C6 3 22 3 22 0 -39.369 0.000 0.000 0.000 0.000
C1 C10 #13 C9 #11 O3 3 22 3 7 0 141.394 0.443 0.000 0.400 0.400
C1 C10 #13 C11 #14 C12 3 22 22 22 0 105.730 0.205 0.000 0.000 0.236
C1 C10 #13 C11 #14 H9 3 22 22 5 0 -146.275 0.141 0.000 0.000 0.236
C1 C10 #13 C11 #14 H10 3 22 22 5 0 -2.264 0.235 0.000 0.000 0.236
C1 C10 #13 C12 #15 C11 3 22 22 22 0 -108.436 0.215 0.000 0.000 0.236
C1 C10 #13 C12 #15 H11 3 22 22 5 0 -1.322 0.236 0.000 0.000 0.236
C1 C10 #13 C12 #15 H12 3 22 22 5 0 144.447 0.152 0.000 0.000 0.236
O1 C1 #1 C2 #3 C3 7 3 22 22 0 -31.448 0.294 0.000 0.400 0.400
O1 C1 #1 C2 #3 C4 7 3 22 22 0 35.699 0.277 0.000 0.400 0.400
O1 C1 #1 C2 #3 C5 7 3 22 3 0 -179.485 0.000 0.000 0.400 0.400
O1 C1 #1 C10 #13 C9 7 3 22 3 0 -141.393 0.443 0.000 0.400 0.400
O1 C1 #1 C10 #13 C11 7 3 22 22 0 7.981 0.391 0.000 0.400 0.400
O1 C1 #1 C10 #13 C12 7 3 22 22 0 75.064 0.432 0.000 0.400 0.400
C2 C1 #1 C10 #13 C9 22 3 22 3 0 39.369 0.000 0.000 0.000 0.000
C2 C1 #1 C10 #13 C11 22 3 22 22 0 -171.257 0.000 0.000 0.000 0.000
C2 C1 #1 C10 #13 C12 22 3 22 22 0 -104.174 0.000 0.000 0.000 0.000
C2 C3 #4 C4 #5 H3 22 22 22 5 0 109.279 0.218 0.000 0.000 0.236
C2 C3 #4 C4 #5 H4 22 22 22 5 0 -109.065 0.217 0.000 0.000 0.236
C2 C4 #5 C3 #4 H1 22 22 22 5 0 108.899 0.217 0.000 0.000 0.236
C2 C4 #5 C3 #4 H2 22 22 22 5 0 -109.035 0.217 0.000 0.000 0.236
C2 C5 #6 C6 #8 C7 22 3 22 22 0 -173.524 0.000 0.000 0.000 0.000
C2 C5 #6 C6 #8 C8 22 3 22 22 0 -106.574 0.000 0.000 0.000 0.000
C2 C5 #6 C6 #8 C9 22 3 22 3 0 38.702 0.000 0.000 0.000 0.000
C3 C2 #3 C1 #1 C10 22 22 3 22 0 147.789 0.000 0.000 0.000 0.000
C3 C2 #3 C4 #5 H3 22 22 22 5 0 -107.142 0.210 0.000 0.000 0.236
C3 C2 #3 C4 #5 H4 22 22 22 5 0 107.321 0.211 0.000 0.000 0.236
C3 C2 #3 C5 #6 O2 22 22 3 7 0 -4.625 0.397 0.000 0.400 0.400
C3 C2 #3 C5 #6 C6 22 22 3 22 0 173.523 0.000 0.000 0.000 0.000
C3 C4 #5 C2 #3 C5 22 22 22 3 0 108.416 0.215 0.000 0.000 0.236
C4 C2 #3 C1 #1 C10 22 22 3 22 0 -145.064 0.000 0.000 0.000 0.000
C4 C2 #3 C3 #4 H1 22 22 22 5 0 -107.604 0.212 0.000 0.000 0.236
C4 C2 #3 C3 #4 H2 22 22 22 5 0 107.732 0.212 0.000 0.000 0.236
C4 C2 #3 C5 #6 O2 22 22 3 7 0 -71.573 0.396 0.000 0.400 0.400
C4 C2 #3 C5 #6 C6 22 22 3 22 0 106.576 0.000 0.000 0.000 0.000
C4 C3 #4 C2 #3 C5 22 22 22 3 0 -105.317 0.203 0.000 0.000 0.236
C5 C2 #3 C1 #1 C10 3 22 3 22 0 -0.248 0.000 0.000 0.000 0.000
C5 C2 #3 C3 #4 H1 3 22 22 5 0 147.079 0.136 0.000 0.000 0.236
C5 C2 #3 C3 #4 H2 3 22 22 5 0 2.416 0.235 0.000 0.000 0.236
C5 C2 #3 C4 #5 H3 3 22 22 5 0 1.274 0.236 0.000 0.000 0.236
C5 C2 #3 C4 #5 H4 3 22 22 5 0 -144.263 0.153 0.000 0.000 0.236
C5 C6 #8 C7 #9 C8 3 22 22 22 0 105.320 0.203 0.000 0.000 0.236
C5 C6 #8 C7 #9 H5 3 22 22 5 0 -2.418 0.235 0.000 0.000 0.236
C5 C6 #8 C7 #9 H6 3 22 22 5 0 -147.076 0.136 0.000 0.000 0.236
C5 C6 #8 C8 #10 C7 3 22 22 22 0 -108.417 0.215 0.000 0.000 0.236
C5 C6 #8 C8 #10 H7 3 22 22 5 0 -1.275 0.236 0.000 0.000 0.236
C5 C6 #8 C8 #10 H8 3 22 22 5 0 144.254 0.153 0.000 0.000 0.236
C5 C6 #8 C9 #11 O3 3 22 3 7 0 179.487 0.000 0.000 0.400 0.400
C5 C6 #8 C9 #11 C10 3 22 3 22 0 0.250 0.000 0.000 0.000 0.000
O2 C5 #6 C6 #8 C7 7 3 22 22 0 4.625 0.397 0.000 0.400 0.400
O2 C5 #6 C6 #8 C8 7 3 22 22 0 71.575 0.396 0.000 0.400 0.400
O2 C5 #6 C6 #8 C9 7 3 22 3 0 -143.149 0.414 0.000 0.400 0.400
C6 C7 #9 C8 #10 H7 22 22 22 5 0 -109.274 0.218 0.000 0.000 0.236
C6 C7 #9 C8 #10 H8 22 22 22 5 0 109.059 0.217 0.000 0.000 0.236
C6 C8 #10 C7 #9 H5 22 22 22 5 0 109.040 0.217 0.000 0.000 0.236
C6 C8 #10 C7 #9 H6 22 22 22 5 0 -108.905 0.217 0.000 0.000 0.236
C6 C9 #11 C10 #13 C11 22 3 22 22 0 171.258 0.000 0.000 0.000 0.000
C6 C9 #11 C10 #13 C12 22 3 22 22 0 104.174 0.000 0.000 0.000 0.000
C7 C6 #8 C8 #10 H7 22 22 22 5 0 107.142 0.210 0.000 0.000 0.236
C7 C6 #8 C8 #10 H8 22 22 22 5 0 -107.329 0.211 0.000 0.000 0.236
C7 C6 #8 C9 #11 O3 22 22 3 7 0 31.450 0.294 0.000 0.400 0.400
C7 C6 #8 C9 #11 C10 22 22 3 22 0 -147.786 0.000 0.000 0.000 0.000
C7 C8 #10 C6 #8 C9 22 22 22 3 0 106.831 0.209 0.000 0.000 0.236
C8 C6 #8 C7 #9 H5 22 22 22 5 0 -107.738 0.213 0.000 0.000 0.236
C8 C6 #8 C7 #9 H6 22 22 22 5 0 107.604 0.212 0.000 0.000 0.236
C8 C6 #8 C9 #11 O3 22 22 3 7 0 -35.699 0.277 0.000 0.400 0.400
C8 C6 #8 C9 #11 C10 22 22 3 22 0 145.064 0.000 0.000 0.000 0.000
C8 C7 #9 C6 #8 C9 22 22 22 3 0 -107.292 0.211 0.000 0.000 0.236
C9 C6 #8 C7 #9 H5 3 22 22 5 0 144.970 0.149 0.000 0.000 0.236
C9 C6 #8 C7 #9 H6 3 22 22 5 0 0.311 0.236 0.000 0.000 0.236
C9 C6 #8 C8 #10 H7 3 22 22 5 0 -146.027 0.142 0.000 0.000 0.236
C9 C6 #8 C8 #10 H8 3 22 22 5 0 -0.498 0.236 0.000 0.000 0.236
C9 C10 #13 C11 #14 C12 3 22 22 22 0 -105.732 0.205 0.000 0.000 0.236
C9 C10 #13 C11 #14 H9 3 22 22 5 0 2.263 0.235 0.000 0.000 0.236
C9 C10 #13 C11 #14 H10 3 22 22 5 0 146.274 0.141 0.000 0.000 0.236
C9 C10 #13 C12 #15 C11 3 22 22 22 0 108.436 0.215 0.000 0.000 0.236
C9 C10 #13 C12 #15 H11 3 22 22 5 0 -144.449 0.152 0.000 0.000 0.236
C9 C10 #13 C12 #15 H12 3 22 22 5 0 1.320 0.236 0.000 0.000 0.236
O3 C9 #11 C10 #13 C11 7 3 22 22 0 -7.980 0.391 0.000 0.400 0.400
O3 C9 #11 C10 #13 C12 7 3 22 22 0 -75.064 0.432 0.000 0.400 0.400
C10 C11 #14 C12 #15 H11 22 22 22 5 0 -109.266 0.218 0.000 0.000 0.236
C10 C11 #14 C12 #15 H12 22 22 22 5 0 109.264 0.218 0.000 0.000 0.236
C10 C12 #15 C11 #14 H9 22 22 22 5 0 -108.805 0.216 0.000 0.000 0.236
C10 C12 #15 C11 #14 H10 22 22 22 5 0 108.807 0.216 0.000 0.000 0.236
C11 C10 #13 C12 #15 H11 22 22 22 5 0 107.114 0.210 0.000 0.000 0.236
C11 C10 #13 C12 #15 H12 22 22 22 5 0 -107.116 0.210 0.000 0.000 0.236
C12 C10 #13 C11 #14 H9 22 22 22 5 0 107.995 0.213 0.000 0.000 0.236
C12 C10 #13 C11 #14 H10 22 22 22 5 0 -107.994 0.213 0.000 0.000 0.236
H1 C3 #4 C4 #5 H3 5 22 22 5 0 -141.822 0.167 0.000 0.000 0.236
H1 C3 #4 C4 #5 H4 5 22 22 5 0 -0.165 0.236 0.000 0.000 0.236
H2 C3 #4 C4 #5 H3 5 22 22 5 0 0.244 0.236 0.000 0.000 0.236
H2 C3 #4 C4 #5 H4 5 22 22 5 0 141.901 0.167 0.000 0.000 0.236
H5 C7 #9 C8 #10 H7 5 22 22 5 0 -0.234 0.236 0.000 0.000 0.236
H5 C7 #9 C8 #10 H8 5 22 22 5 0 -141.901 0.167 0.000 0.000 0.236
H6 C7 #9 C8 #10 H7 5 22 22 5 0 141.821 0.167 0.000 0.000 0.236
H6 C7 #9 C8 #10 H8 5 22 22 5 0 0.153 0.236 0.000 0.000 0.236
H9 C11 #14 C12 #15 H11 5 22 22 5 0 141.929 0.166 0.000 0.000 0.236
H9 C11 #14 C12 #15 H12 5 22 22 5 0 0.459 0.236 0.000 0.000 0.236
H10 C11 #14 C12 #15 H11 5 22 22 5 0 -0.459 0.236 0.000 0.000 0.236
H10 C11 #14 C12 #15 H12 5 22 22 5 0 -141.929 0.166 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 20.7345
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
43.203 12.889 37.869 -24.979 30.314 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 O1 #2 2.943 0.594 1.255 -0.660 9.485 3.776 0.066
C4 #5 O1 #2 2.968 0.521 1.147 -0.626 9.407 3.776 0.066
C5 #6 O1 #2 3.685 -0.064 0.089 -0.154 -21.663 3.776 0.066
O2 #7 C1 #1 3.609 -0.060 0.116 -0.176 -22.112 3.776 0.066
O2 #7 C3 #4 2.891 0.772 1.512 -0.741 9.653 3.776 0.066
O2 #7 C4 #5 3.171 0.143 0.552 -0.409 8.815 3.776 0.066
C6 #8 C1 #1 2.945 1.270 2.228 -0.958 0.000 3.984 0.068
C6 #8 O1 #2 4.135 -0.052 0.020 -0.072 0.000 3.776 0.066
C6 #8 C3 #4 3.933 -0.068 0.080 -0.147 0.000 3.984 0.068
C6 #8 C4 #5 3.567 -0.010 0.269 -0.279 0.000 3.984 0.068
C7 #9 C1 #1 4.453 -0.049 0.016 -0.065 -8.406 3.984 0.068
C7 #9 C2 #3 3.933 -0.068 0.080 -0.147 0.000 3.984 0.068
C7 #9 O2 #7 2.891 0.772 1.513 -0.741 9.654 3.776 0.066
C8 #10 C1 #1 4.136 -0.064 0.042 -0.106 -9.044 3.984 0.068
C8 #10 C2 #3 3.567 -0.010 0.268 -0.279 0.000 3.984 0.068
C8 #10 C4 #5 4.099 -0.066 0.047 -0.112 3.201 3.984 0.068
C8 #10 O2 #7 3.171 0.143 0.552 -0.409 8.815 3.776 0.066
C9 #11 O1 #2 3.591 -0.058 0.124 -0.182 -22.222 3.776 0.066
C9 #11 C2 #3 2.945 1.271 2.228 -0.958 0.000 3.984 0.068
C9 #11 C3 #4 4.454 -0.049 0.016 -0.065 -8.406 3.984 0.068
C9 #11 C4 #5 4.136 -0.064 0.042 -0.106 -9.044 3.984 0.068
C9 #11 O2 #7 3.610 -0.060 0.116 -0.176 -22.112 3.776 0.066
O3 #12 C1 #1 3.591 -0.058 0.124 -0.182 -22.222 3.776 0.066
O3 #12 C2 #3 4.135 -0.052 0.020 -0.072 0.000 3.776 0.066
O3 #12 C5 #6 3.685 -0.064 0.089 -0.154 -21.663 3.776 0.066
O3 #12 C7 #9 2.943 0.594 1.255 -0.661 9.485 3.776 0.066
O3 #12 C8 #10 2.968 0.521 1.147 -0.626 9.407 3.776 0.066
C10 #13 C3 #4 3.861 -0.065 0.101 -0.166 0.000 3.984 0.068
C10 #13 C4 #5 3.851 -0.065 0.104 -0.169 0.000 3.984 0.068
C10 #13 C5 #6 2.816 2.156 3.432 -1.275 0.000 3.984 0.068
C10 #13 O2 #7 3.902 -0.063 0.043 -0.106 0.000 3.776 0.066
C10 #13 C7 #9 3.861 -0.065 0.101 -0.166 0.000 3.984 0.068
C10 #13 C8 #10 3.851 -0.065 0.104 -0.169 0.000 3.984 0.068
C11 #14 O1 #2 2.893 0.763 1.500 -0.737 9.646 3.776 0.066
C11 #14 C2 #3 3.937 -0.068 0.079 -0.146 0.000 3.984 0.068
C11 #14 C5 #6 4.334 -0.055 0.023 -0.078 -8.635 3.984 0.068
C11 #14 C6 #8 3.937 -0.068 0.079 -0.146 0.000 3.984 0.068
C11 #14 O3 #12 2.893 0.763 1.501 -0.737 9.646 3.776 0.066
C12 #15 O1 #2 3.201 0.111 0.495 -0.384 8.733 3.776 0.066
C12 #15 C2 #3 3.558 -0.007 0.277 -0.283 0.000 3.984 0.068
C12 #15 C3 #4 4.598 -0.042 0.010 -0.053 2.858 3.984 0.068
C12 #15 C5 #6 3.697 -0.047 0.173 -0.221 -10.102 3.984 0.068
C12 #15 C6 #8 3.558 -0.007 0.277 -0.283 0.000 3.984 0.068
C12 #15 C7 #9 4.598 -0.042 0.010 -0.053 2.858 3.984 0.068
C12 #15 O3 #12 3.201 0.111 0.495 -0.384 8.733 3.776 0.066
H1 #16 C1 #1 2.764 0.353 0.676 -0.323 5.045 3.633 0.027
H1 #16 O1 #2 2.689 0.137 0.400 -0.263 -6.912 3.280 0.036
H1 #16 C5 #6 3.515 -0.026 0.042 -0.068 3.982 3.633 0.027
H2 #17 C1 #1 3.502 -0.026 0.044 -0.070 3.997 3.633 0.027
H2 #17 C5 #6 2.783 0.321 0.630 -0.309 5.011 3.633 0.027
H2 #17 O2 #7 2.589 0.268 0.604 -0.335 -7.171 3.280 0.036
H3 #18 C1 #1 3.509 -0.026 0.043 -0.069 3.989 3.633 0.027
H3 #18 C5 #6 2.744 0.390 0.728 -0.338 5.081 3.633 0.027
H3 #18 O2 #7 3.088 -0.030 0.077 -0.107 -6.031 3.280 0.036
H3 #18 C6 #8 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H3 #18 C8 #10 3.858 -0.024 0.013 -0.037 -1.700 3.633 0.027
H3 #18 H1 #16 3.094 -0.020 0.013 -0.033 0.792 2.970 0.022
H3 #18 H2 #17 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H4 #19 C1 #1 2.770 0.342 0.660 -0.318 5.033 3.633 0.027
H4 #19 O1 #2 2.734 0.095 0.331 -0.236 -6.798 3.280 0.036
H4 #19 C5 #6 3.485 -0.026 0.046 -0.072 4.016 3.633 0.027
H4 #19 H1 #16 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H4 #19 H2 #17 3.097 -0.020 0.013 -0.033 0.791 2.970 0.022
H5 #20 C5 #6 2.783 0.321 0.630 -0.309 5.011 3.633 0.027
H5 #20 O2 #7 2.589 0.268 0.604 -0.335 -7.172 3.280 0.036
H5 #20 C9 #11 3.502 -0.026 0.044 -0.070 3.996 3.633 0.027
H6 #21 C5 #6 3.515 -0.026 0.042 -0.068 3.982 3.633 0.027
H6 #21 C9 #11 2.764 0.353 0.676 -0.323 5.045 3.633 0.027
H6 #21 O3 #12 2.689 0.137 0.400 -0.263 -6.912 3.280 0.036
H7 #22 C2 #3 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H7 #22 C4 #5 3.858 -0.024 0.013 -0.037 -1.700 3.633 0.027
H7 #22 C5 #6 2.744 0.390 0.728 -0.338 5.081 3.633 0.027
H7 #22 O2 #7 3.088 -0.030 0.077 -0.107 -6.031 3.280 0.036
H7 #22 C9 #11 3.509 -0.026 0.043 -0.069 3.989 3.633 0.027
H7 #22 H5 #20 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H7 #22 H6 #21 3.094 -0.020 0.013 -0.033 0.792 2.970 0.022
H8 #23 C5 #6 3.485 -0.026 0.046 -0.072 4.016 3.633 0.027
H8 #23 C9 #11 2.770 0.342 0.660 -0.318 5.033 3.633 0.027
H8 #23 O3 #12 2.734 0.095 0.331 -0.236 -6.798 3.280 0.036
H8 #23 H5 #20 3.097 -0.020 0.013 -0.033 0.791 2.970 0.022
H8 #23 H6 #21 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H9 #24 C1 #1 3.513 -0.026 0.042 -0.068 3.984 3.633 0.027
H9 #24 C9 #11 2.784 0.320 0.628 -0.308 5.010 3.633 0.027
H9 #24 O3 #12 2.592 0.264 0.597 -0.333 -7.164 3.280 0.036
H10 #25 C1 #1 2.784 0.320 0.628 -0.308 5.010 3.633 0.027
H10 #25 O1 #2 2.592 0.264 0.597 -0.333 -7.164 3.280 0.036
H10 #25 C9 #11 3.513 -0.026 0.042 -0.068 3.984 3.633 0.027
H11 #26 C1 #1 2.753 0.373 0.705 -0.331 5.065 3.633 0.027
H11 #26 O1 #2 3.141 -0.033 0.063 -0.096 -5.932 3.280 0.036
H11 #26 C2 #3 3.666 -0.027 0.024 -0.052 0.000 3.633 0.027
H11 #26 C9 #11 3.491 -0.026 0.046 -0.071 4.009 3.633 0.027
H11 #26 H9 #24 3.096 -0.020 0.013 -0.033 0.792 2.970 0.022
H11 #26 H10 #25 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H12 #27 C1 #1 3.491 -0.026 0.046 -0.071 4.009 3.633 0.027
H12 #27 C6 #8 3.666 -0.027 0.024 -0.052 0.000 3.633 0.027
H12 #27 C9 #11 2.753 0.374 0.705 -0.331 5.065 3.633 0.027
H12 #27 O3 #12 3.141 -0.033 0.063 -0.096 -5.932 3.280 0.036
H12 #27 H9 #24 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H12 #27 H10 #25 3.096 -0.020 0.013 -0.033 0.792 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
GUANIDINIUM HYDROGEN MALEATE (FORM II) 981051409
New Structure Name/Conformational Index: DEBMOM01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CO O2 #2 OC=O O3 #3 O2CM O4 #4 O2CM
C1 #5 COO C2 #6 C=C C3 #7 C=C C4 #8 CO2M
H1 #9 HOCO H2 #10 HC H3 #11 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 32 O4 #4 32
C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 41
H1 #9 24 H2 #10 5 H3 #11 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 -0.500 O4 #4 -0.500
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
H1 #9 0.000 H2 #10 0.000 H3 #11 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.650 O3 #3 -0.900 O4 #4 -0.900
C1 #5 0.706 C2 #6 -0.136 C3 #7 -0.400 C4 #8 1.050
H1 #9 0.500 H2 #10 0.150 H3 #11 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -62.78119
Bond Stretching 0.59379
Angle Bending 13.17230
Out-of-Plane Bending 0.00000
Stretch-Bend -0.11451
Bond Torsion
Rotatable Bonds 0.37100
Ring Bonds 0.00000
Total Torsion 0.37100
Nonbonded
vdW Repulsion 25.54376
vdW Attraction -10.35188
Net vdW 15.19187
Electrostatic -91.99565
RMS gradient = 3.42E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #5 7 3 0 1.228 1.222 0.006 0.029 12.950
O2 #2 C1 #5 6 3 0 1.338 1.355 -0.017 0.127 5.801
O2 #2 H1 #9 6 24 0 1.004 0.981 0.023 0.268 7.403
O3 #3 C4 #8 32 41 0 1.263 1.261 0.002 0.003 9.756
O4 #4 C4 #8 32 41 0 1.257 1.261 -0.004 0.009 9.756
C1 #5 C2 #6 3 2 1 1.480 1.468 0.012 0.043 4.565
C2 #6 C3 #7 2 2 0 1.341 1.333 0.008 0.046 9.505
C2 #6 H2 #10 2 5 0 1.088 1.083 0.005 0.010 5.170
C3 #7 C4 #8 2 41 0 1.517 1.505 0.012 0.040 3.746
C3 #7 H3 #11 2 5 0 1.090 1.083 0.007 0.018 5.170
TOTAL BOND STRAIN ENERGY = 0.5938
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O2 #2 H1 3 6 24 0 113.249 111.948 1.301 0.021 0.583
O1 C1 #5 O2 7 3 6 0 121.833 124.425 -2.592 0.173 1.155
O1 C1 #5 C2 7 3 2 1 119.554 122.623 -3.069 0.197 0.936
O2 C1 #5 C2 6 3 2 1 118.613 106.510 12.103 2.740 0.932
C1 C2 #6 C3 3 2 2 1 133.767 111.297 22.470 5.086 0.545
C1 C2 #6 H2 3 2 5 1 110.008 117.291 -7.283 0.595 0.487
C3 C2 #6 H2 2 2 5 0 116.224 121.004 -4.780 0.277 0.535
C2 C3 #7 C4 2 2 41 0 129.753 110.442 19.311 3.056 0.432
C2 C3 #7 H3 2 2 5 0 117.736 121.004 -3.268 0.128 0.535
C4 C3 #7 H3 41 2 5 0 112.511 123.706 -11.195 0.871 0.294
O3 C4 #8 O4 32 41 32 0 130.443 130.600 -0.157 0.001 1.181
O3 C4 #8 C3 32 41 2 0 114.785 115.461 -0.676 0.013 1.309
O4 C4 #8 C3 32 41 2 0 114.772 115.461 -0.689 0.014 1.309
TOTAL ANGLE STRAIN ENERGY = 13.1723
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O2 #2 H1 3 6 24 0 113.249 1.301 -0.017 -0.012 0.215
H1 O2 #2 C1 24 6 3 0 113.249 1.301 0.023 0.005 0.064
O1 C1 #5 O2 7 3 6 0 121.833 -2.592 0.006 -0.021 0.578
O2 C1 #5 O1 6 3 7 0 121.833 -2.592 -0.017 0.055 0.494
O1 C1 #5 C2 7 3 2 1 119.554 -3.069 0.006 -0.034 0.794
C2 C1 #5 O1 2 3 7 1 119.554 -3.069 0.012 -0.019 0.214
O2 C1 #5 C2 6 3 2 1 118.613 12.103 -0.017 -0.247 0.473
C2 C1 #5 O2 2 3 6 1 118.613 12.103 0.012 0.151 0.429
C1 C2 #6 C3 3 2 2 2 133.767 22.470 0.012 0.073 0.112
C3 C2 #6 C1 2 2 3 2 133.767 22.470 0.008 0.072 0.155
C1 C2 #6 H2 3 2 5 1 110.008 -7.283 0.012 -0.056 0.264
H2 C2 #6 C1 5 2 3 1 110.008 -7.283 0.005 -0.015 0.156
C3 C2 #6 H2 2 2 5 0 116.224 -4.780 0.008 -0.021 0.207
H2 C2 #6 C3 5 2 2 0 116.224 -4.780 0.005 -0.010 0.157
C2 C3 #7 C4 2 2 41 0 129.753 19.311 0.008 0.077 0.191
C4 C3 #7 C2 41 2 2 0 129.753 19.311 0.012 -0.028 -0.047
C2 C3 #7 H3 2 2 5 0 117.736 -3.268 0.008 -0.014 0.207
H3 C3 #7 C2 5 2 2 0 117.736 -3.268 0.007 -0.009 0.157
C4 C3 #7 H3 41 2 5 0 112.511 -11.195 0.012 -0.002 0.005
H3 C3 #7 C4 5 2 41 0 112.511 -11.195 0.007 -0.037 0.191
O3 C4 #8 O4 32 41 32 0 130.443 -0.157 0.002 -0.001 0.652
O4 C4 #8 O3 32 41 32 0 130.443 -0.157 -0.004 0.001 0.652
O3 C4 #8 C3 32 41 2 0 114.785 -0.676 0.002 -0.004 0.969
C3 C4 #8 O3 2 41 32 0 114.785 -0.676 0.012 -0.012 0.594
O4 C4 #8 C3 32 41 2 0 114.772 -0.689 -0.004 0.006 0.969
C3 C4 #8 O4 2 41 32 0 114.772 -0.689 0.012 -0.013 0.594
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1145
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #6 7 3 6 2 0.000 0.000 0.127
O1 C1 C2 O2 #2 7 3 2 6 0.000 0.000 0.127
O2 C1 C2 O1 #1 6 3 2 7 0.000 0.000 0.127
C1 C2 C3 H2 #10 3 2 2 5 0.000 0.000 0.012
C1 C2 H2 C3 #7 3 2 5 2 0.000 0.000 0.012
C3 C2 H2 C1 #5 2 2 5 3 0.000 0.000 0.012
C2 C3 C4 H3 #11 2 2 41 5 0.000 0.000 0.008
C2 C3 H3 C4 #8 2 2 5 41 0.000 0.000 0.008
C4 C3 H3 C2 #6 41 2 5 2 0.000 0.000 0.008
O3 C4 O4 C3 #7 32 41 32 2 0.000 0.000 0.161
O3 C4 C3 O4 #4 32 41 2 32 0.000 0.000 0.161
O4 C4 C3 O3 #3 32 41 2 32 0.000 0.000 0.161
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #5 O2 #2 H1 7 3 6 24 0 179.997 0.000 1.662 6.152 -0.058
O1 C1 #5 C2 #6 C3 7 3 2 2 1 -179.999 0.000 0.362 1.978 0.000
O1 C1 #5 C2 #6 H2 7 3 2 5 1 0.004 0.000 0.000 2.046 0.000
O2 C1 #5 C2 #6 C3 6 3 2 2 1 -0.003 -0.143 -0.143 1.466 0.000
O2 C1 #5 C2 #6 H2 6 3 2 5 1 -179.999 0.000 0.359 1.539 0.194
O3 C4 #8 C3 #7 C2 32 41 2 2 0 -0.005 0.000 0.000 1.235 0.000
O3 C4 #8 C3 #7 H3 32 41 2 5 0 179.995 0.000 0.000 1.231 0.000
O4 C4 #8 C3 #7 C2 32 41 2 2 0 179.999 0.000 0.000 1.235 0.000
O4 C4 #8 C3 #7 H3 32 41 2 5 0 -0.001 0.000 0.000 1.231 0.000
C1 C2 #6 C3 #7 C4 3 2 2 41 0 0.004 0.000 0.000 12.000 0.000
C1 C2 #6 C3 #7 H3 3 2 2 5 0 -179.996 0.000 0.000 12.000 0.000
C2 C1 #5 O2 #2 H1 2 3 6 24 2 0.000 0.514 0.256 4.519 0.258
C4 C3 #7 C2 #6 H2 41 2 2 5 0 -179.999 0.000 0.000 12.000 0.000
H2 C2 #6 C3 #7 H3 5 2 2 5 0 0.001 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.3710
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-76.433 15.192 25.544 -10.352 -91.996 0.371
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O2 #2 2.387 4.544 6.654 -2.109 79.703 3.590 0.076
C1 #5 O3 #3 3.054 0.415 1.001 -0.586 -67.930 3.823 0.068
C2 #6 O3 #3 2.907 1.297 2.241 -0.943 10.279 3.955 0.064
C2 #6 O4 #4 3.625 -0.035 0.192 -0.227 8.270 3.955 0.064
C3 #7 O1 #1 3.637 -0.043 0.154 -0.197 15.403 3.916 0.061
C3 #7 O2 #2 3.055 0.604 1.252 -0.648 20.855 3.936 0.063
C4 #8 O2 #2 3.158 0.188 0.635 -0.447 -70.655 3.799 0.067
C4 #8 C1 #5 3.336 0.159 0.588 -0.430 54.487 3.984 0.068
H1 #9 O3 #3 1.395 4.743 6.281 -1.538 -103.449 2.494 0.019
H1 #9 C2 #6 2.472 0.729 1.225 -0.495 -6.697 3.403 0.031
H1 #9 C3 #7 2.624 0.333 0.670 -0.338 -24.835 3.403 0.031
H1 #9 C4 #8 2.314 1.131 1.777 -0.646 73.739 3.299 0.033
H2 #10 O1 #1 2.458 0.570 1.038 -0.468 -8.491 3.280 0.036
H2 #10 O2 #2 3.323 -0.035 0.036 -0.071 -7.200 3.325 0.035
H2 #10 C4 #8 3.520 -0.026 0.041 -0.067 10.988 3.633 0.027
H3 #11 O3 #3 3.273 -0.034 0.050 -0.083 -10.119 3.368 0.034
H3 #11 O4 #4 2.465 0.730 1.249 -0.519 -13.368 3.368 0.034
H3 #11 C1 #5 3.519 -0.026 0.041 -0.068 7.386 3.633 0.027
H3 #11 H2 #10 2.329 0.177 0.386 -0.208 2.355 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(RS)-3-HYDROXY-4,5,6,7-TETRAHYDROISOXAZOLO(5,4-C)PYRIDINE-7 981051409
New Structure Name/Conformational Index: DECJAW
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR N2 #2 N5A C3 #3 C5B C31 #4 C5B
C4 #5 CR C5 #6 CR N6 #7 NR+ C7 #8 CR
C71 #9 C5A C8 #10 CO2M O81 #11 O2CM O82 #12 O2CM
O3 #13 OC=N H41 #14 HC H45 #15 HC H51 #16 HC
H55 #17 HC H61 #18 HNR+ H65 #19 HNR+ H71 #20 HC
H3 #21 HOCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 N2 #2 65 C3 #3 64 C31 #4 64
C4 #5 1 C5 #6 1 N6 #7 34 C7 #8 1
C71 #9 63 C8 #10 41 O81 #11 32 O82 #12 32
O3 #13 6 H41 #14 5 H45 #15 5 H51 #16 5
H55 #17 5 H61 #18 36 H65 #19 36 H71 #20 5
H3 #21 29
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C31 #4 0.000
C4 #5 0.000 C5 #6 0.000 N6 #7 1.000 C7 #8 0.000
C71 #9 0.000 C8 #10 0.000 O81 #11 -0.500 O82 #12 -0.500
O3 #13 0.000 H41 #14 0.000 H45 #15 0.000 H51 #16 0.000
H55 #17 0.000 H61 #18 0.000 H65 #19 0.000 H71 #20 0.000
H3 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.019 N2 #2 -0.410 C3 #3 0.351 C31 #4 -0.181
C4 #5 0.181 C5 #6 0.503 N6 #7 -0.906 C7 #8 0.577
C71 #9 -0.040 C8 #10 0.906 O81 #11 -0.900 O82 #12 -0.900
O3 #13 -0.512 H41 #14 0.000 H45 #15 0.000 H51 #16 0.000
H55 #17 0.000 H61 #18 0.450 H65 #19 0.450 H71 #20 0.000
H3 #21 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 5.45576
Bond Stretching 4.12674
Angle Bending 11.63632
Out-of-Plane Bending 0.42250
Stretch-Bend -1.59241
Bond Torsion
Rotatable Bonds 1.36311
Ring Bonds -0.62575
Total Torsion 0.73736
Nonbonded
vdW Repulsion 32.35789
vdW Attraction -18.55857
Net vdW 13.79932
Electrostatic -23.67407
RMS gradient = 3.70E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N2 #2 59 65 0 1.397 1.388 0.009 0.024 4.756
O1 #1 C71 #9 59 63 0 1.353 1.360 -0.007 0.018 5.787
N2 #2 C3 #3 65 64 0 1.331 1.335 -0.004 0.009 8.258
C3 #3 C31 #4 64 64 0 1.396 1.418 -0.022 0.160 4.313
C3 #3 O3 #13 64 6 0 1.336 1.345 -0.009 0.036 6.664
C31 #4 C4 #5 64 1 0 1.477 1.469 0.008 0.023 4.518
C31 #4 C71 #9 64 63 0 1.375 1.377 -0.002 0.002 7.118
C4 #5 C5 #6 1 1 0 1.545 1.508 0.037 0.392 4.258
C4 #5 H41 #14 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #5 H45 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #6 N6 #7 1 34 0 1.486 1.480 0.006 0.009 3.844
C5 #6 H51 #16 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #6 H55 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
N6 #7 C7 #8 34 1 0 1.572 1.480 0.092 1.976 3.844
N6 #7 H61 #18 34 36 0 1.055 1.028 0.027 0.313 6.163
N6 #7 H65 #19 34 36 0 1.023 1.028 -0.005 0.009 6.163
C7 #8 C71 #9 1 63 0 1.479 1.471 0.008 0.022 4.481
C7 #8 C8 #10 1 41 0 1.563 1.510 0.053 0.709 3.830
C7 #8 H71 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #10 O81 #11 41 32 0 1.282 1.261 0.021 0.286 9.756
C8 #10 O82 #12 41 32 0 1.248 1.261 -0.013 0.113 9.756
O3 #13 H3 #21 6 29 0 0.968 0.973 -0.005 0.017 7.839
TOTAL BOND STRAIN ENERGY = 4.1267
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 O1 #1 C71 65 59 63 0 108.281 107.755 0.526 0.011 1.750
O1 N2 #2 C3 59 65 64 0 105.077 103.452 1.625 0.102 1.788
N2 C3 #3 C31 65 64 64 0 113.095 113.570 -0.475 0.005 0.916
N2 C3 #3 O3 65 64 6 0 117.269 115.506 1.763 0.091 1.348
C31 C3 #3 O3 64 64 6 0 129.615 123.922 5.693 0.712 1.043
C3 C31 #4 C4 64 64 1 0 135.502 128.061 7.441 0.881 0.766
C3 C31 #4 C71 64 64 63 0 102.917 108.239 -5.322 0.558 0.866
C4 C31 #4 C71 1 64 63 0 121.555 128.041 -6.486 0.748 0.776
C31 C4 #5 C5 64 1 1 0 109.629 111.064 -1.435 0.045 0.988
C31 C4 #5 H41 64 1 5 0 109.444 110.457 -1.013 0.014 0.622
C31 C4 #5 H45 64 1 5 0 110.857 110.457 0.400 0.002 0.622
C5 C4 #5 H41 1 1 5 0 109.708 110.549 -0.841 0.010 0.636
C5 C4 #5 H45 1 1 5 0 109.463 110.549 -1.086 0.017 0.636
H41 C4 #5 H45 5 1 5 0 107.711 108.836 -1.125 0.014 0.516
C4 C5 #6 N6 1 1 34 0 112.151 106.493 5.658 0.795 1.179
C4 C5 #6 H51 1 1 5 0 111.264 110.549 0.715 0.007 0.636
C4 C5 #6 H55 1 1 5 0 110.904 110.549 0.355 0.002 0.636
N6 C5 #6 H51 34 1 5 0 106.420 106.224 0.196 0.001 0.872
N6 C5 #6 H55 34 1 5 0 107.025 106.224 0.801 0.012 0.872
H51 C5 #6 H55 5 1 5 0 108.862 108.836 0.026 0.000 0.516
C5 N6 #7 C7 1 34 1 0 118.252 112.251 6.001 0.652 0.862
C5 N6 #7 H61 1 34 36 0 112.207 111.206 1.001 0.013 0.576
C5 N6 #7 H65 1 34 36 0 115.587 111.206 4.381 0.235 0.576
C7 N6 #7 H61 1 34 36 0 97.870 111.206 -13.336 2.455 0.576
C7 N6 #7 H65 1 34 36 0 107.891 111.206 -3.315 0.142 0.576
H61 N6 #7 H65 36 34 36 0 102.563 107.787 -5.224 0.358 0.578
N6 C7 #8 C71 34 1 63 0 108.669 111.412 -2.743 0.181 1.077
N6 C7 #8 C8 34 1 41 0 106.712 112.238 -5.526 0.729 1.048
N6 C7 #8 H71 34 1 5 0 105.853 106.224 -0.371 0.003 0.872
C71 C7 #8 C8 63 1 41 0 110.226 107.112 3.114 0.221 1.061
C71 C7 #8 H71 63 1 5 0 112.575 110.467 2.108 0.060 0.621
C8 C7 #8 H71 41 1 5 0 112.474 108.904 3.570 0.143 0.525
O1 C71 #9 C31 59 63 64 0 110.589 110.108 0.481 0.005 1.035
O1 C71 #9 C7 59 63 1 0 121.261 115.253 6.008 0.891 1.175
C31 C71 #9 C7 64 63 1 0 128.018 131.378 -3.360 0.187 0.737
C7 C8 #10 O81 1 41 32 0 109.071 114.689 -5.618 0.869 1.209
C7 C8 #10 O82 1 41 32 0 118.380 114.689 3.691 0.352 1.209
O81 C8 #10 O82 32 41 32 0 132.233 130.600 1.633 0.068 1.181
C3 O3 #13 H3 64 6 29 0 110.473 108.922 1.551 0.048 0.923
TOTAL ANGLE STRAIN ENERGY = 11.6363
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 O1 #1 C71 65 59 63 0 108.281 0.526 0.009 0.010 0.874
C71 O1 #1 N2 63 59 65 0 108.281 0.526 -0.007 -0.006 0.723
O1 N2 #2 C3 59 65 64 0 105.077 1.625 0.009 0.041 1.177
C3 N2 #2 O1 64 65 59 0 105.077 1.625 -0.004 -0.010 0.594
N2 C3 #3 C31 65 64 64 0 113.095 -0.475 -0.004 0.002 0.403
C31 C3 #3 N2 64 64 65 0 113.095 -0.475 -0.022 0.002 0.079
N2 C3 #3 O3 65 64 6 0 117.269 1.763 -0.004 -0.005 0.300
O3 C3 #3 N2 6 64 65 0 117.269 1.763 -0.009 -0.011 0.300
C31 C3 #3 O3 64 64 6 0 129.615 5.693 -0.022 -0.095 0.300
O3 C3 #3 C31 6 64 64 0 129.615 5.693 -0.009 -0.037 0.300
C3 C31 #4 C4 64 64 1 0 135.502 7.441 -0.022 -0.124 0.300
C4 C31 #4 C3 1 64 64 0 135.502 7.441 0.008 0.048 0.300
C3 C31 #4 C71 64 64 63 0 102.917 -5.322 -0.022 0.009 0.030
C71 C31 #4 C3 63 64 64 0 102.917 -5.322 -0.002 0.005 0.206
C4 C31 #4 C71 1 64 63 0 121.555 -6.486 0.008 -0.041 0.300
C71 C31 #4 C4 63 64 1 0 121.555 -6.486 -0.002 0.009 0.300
C31 C4 #5 C5 64 1 1 0 109.629 -1.435 0.008 -0.009 0.300
C5 C4 #5 C31 1 1 64 0 109.629 -1.435 0.037 -0.040 0.300
C31 C4 #5 H41 64 1 5 0 109.444 -1.013 0.008 -0.006 0.300
H41 C4 #5 C31 5 1 64 0 109.444 -1.013 0.003 -0.001 0.100
C31 C4 #5 H45 64 1 5 0 110.857 0.400 0.008 0.003 0.300
H45 C4 #5 C31 5 1 64 0 110.857 0.400 0.002 0.000 0.100
C5 C4 #5 H41 1 1 5 0 109.708 -0.841 0.037 -0.018 0.227
H41 C4 #5 C5 5 1 1 0 109.708 -0.841 0.003 -0.001 0.070
C5 C4 #5 H45 1 1 5 0 109.463 -1.086 0.037 -0.023 0.227
H45 C4 #5 C5 5 1 1 0 109.463 -1.086 0.002 0.000 0.070
H41 C4 #5 H45 5 1 5 0 107.711 -1.125 0.003 -0.001 0.115
H45 C4 #5 H41 5 1 5 0 107.711 -1.125 0.002 -0.001 0.115
C4 C5 #6 N6 1 1 34 0 112.151 5.658 0.037 0.125 0.236
N6 C5 #6 C4 34 1 1 0 112.151 5.658 0.006 0.035 0.436
C4 C5 #6 H51 1 1 5 0 111.264 0.715 0.037 0.015 0.227
H51 C5 #6 C4 5 1 1 0 111.264 0.715 0.003 0.000 0.070
C4 C5 #6 H55 1 1 5 0 110.904 0.355 0.037 0.008 0.227
H55 C5 #6 C4 5 1 1 0 110.904 0.355 0.001 0.000 0.070
N6 C5 #6 H51 34 1 5 0 106.420 0.196 0.006 0.001 0.342
H51 C5 #6 N6 5 1 34 0 106.420 0.196 0.003 0.000 -0.003
N6 C5 #6 H55 34 1 5 0 107.025 0.801 0.006 0.004 0.342
H55 C5 #6 N6 5 1 34 0 107.025 0.801 0.001 0.000 -0.003
H51 C5 #6 H55 5 1 5 0 108.862 0.026 0.003 0.000 0.115
H55 C5 #6 H51 5 1 5 0 108.862 0.026 0.001 0.000 0.115
C5 N6 #7 C7 1 34 1 0 118.252 6.001 0.006 0.017 0.202
C7 N6 #7 C5 1 34 1 0 118.252 6.001 0.092 0.282 0.202
C5 N6 #7 H61 1 34 36 0 112.207 1.001 0.006 0.002 0.160
H61 N6 #7 C5 36 34 1 0 112.207 1.001 0.027 -0.001 -0.009
C5 N6 #7 H65 1 34 36 0 115.587 4.381 0.006 0.010 0.160
H65 N6 #7 C5 36 34 1 0 115.587 4.381 -0.005 0.000 -0.009
C7 N6 #7 H61 1 34 36 0 97.870 -13.336 0.092 -0.496 0.160
H61 N6 #7 C7 36 34 1 0 97.870 -13.336 0.027 0.008 -0.009
C7 N6 #7 H65 1 34 36 0 107.891 -3.315 0.092 -0.123 0.160
H65 N6 #7 C7 36 34 1 0 107.891 -3.315 -0.005 0.000 -0.009
H61 N6 #7 H65 36 34 36 0 102.563 -5.224 0.027 -0.031 0.087
H65 N6 #7 H61 36 34 36 0 102.563 -5.224 -0.005 0.005 0.087
N6 C7 #8 C71 34 1 63 0 108.669 -2.743 0.092 -0.191 0.300
C71 C7 #8 N6 63 1 34 0 108.669 -2.743 0.008 -0.017 0.300
N6 C7 #8 C8 34 1 41 0 106.712 -5.526 0.092 -0.385 0.300
C8 C7 #8 N6 41 1 34 0 106.712 -5.526 0.053 -0.223 0.300
N6 C7 #8 H71 34 1 5 0 105.853 -0.371 0.092 -0.030 0.342
H71 C7 #8 N6 5 1 34 0 105.853 -0.371 0.000 0.000 -0.003
C71 C7 #8 C8 63 1 41 0 110.226 3.114 0.008 0.019 0.300
C8 C7 #8 C71 41 1 63 0 110.226 3.114 0.053 0.125 0.300
C71 C7 #8 H71 63 1 5 0 112.575 2.108 0.008 0.013 0.300
H71 C7 #8 C71 5 1 63 0 112.575 2.108 0.000 0.000 0.100
C8 C7 #8 H71 41 1 5 0 112.474 3.570 0.053 0.057 0.118
H71 C7 #8 C8 5 1 41 0 112.474 3.570 0.000 0.000 0.093
O1 C71 #9 C31 59 63 64 0 110.589 0.481 -0.007 -0.007 0.852
C31 C71 #9 O1 64 63 59 0 110.589 0.481 -0.002 -0.001 0.332
O1 C71 #9 C7 59 63 1 0 121.261 6.008 -0.007 -0.030 0.300
C7 C71 #9 O1 1 63 59 0 121.261 6.008 0.008 0.037 0.300
C31 C71 #9 C7 64 63 1 0 128.018 -3.360 -0.002 0.005 0.300
C7 C71 #9 C31 1 63 64 0 128.018 -3.360 0.008 -0.021 0.300
C7 C8 #10 O81 1 41 32 0 109.071 -5.618 0.053 -0.380 0.503
O81 C8 #10 C7 32 41 1 0 109.071 -5.618 0.021 -0.274 0.943
C7 C8 #10 O82 1 41 32 0 118.380 3.691 0.053 0.249 0.503
O82 C8 #10 C7 32 41 1 0 118.380 3.691 -0.013 -0.109 0.943
O81 C8 #10 O82 32 41 32 0 132.233 1.633 0.021 0.055 0.652
O82 C8 #10 O81 32 41 32 0 132.233 1.633 -0.013 -0.033 0.652
C3 O3 #13 H3 64 6 29 0 110.473 1.551 -0.009 -0.010 0.300
H3 O3 #13 C3 29 6 64 0 110.473 1.551 -0.005 -0.002 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = -1.5924
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C3 C31 O3 #13 65 64 64 6 1.323 0.002 0.040
N2 C3 O3 C31 #4 65 64 6 64 -1.369 0.002 0.040
C31 C3 O3 N2 #2 64 64 6 65 1.580 0.002 0.040
C3 C31 C4 C71 #9 64 64 1 63 -1.891 0.003 0.040
C3 C31 C71 C4 #5 64 64 63 1 1.360 0.002 0.040
C4 C31 C71 C3 #3 1 64 63 64 -1.555 0.002 0.040
O1 C71 C31 C7 #8 59 63 64 1 -3.299 0.012 0.050
O1 C71 C7 C31 #4 59 63 1 64 3.613 0.014 0.050
C31 C71 C7 O1 #1 64 63 1 59 -3.921 0.017 0.050
C7 C8 O81 O82 #12 1 41 32 32 -4.985 0.097 0.178
C7 C8 O82 O81 #11 1 41 32 32 5.356 0.112 0.178
O81 C8 O82 C7 #8 32 41 32 1 -6.368 0.158 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4225
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N2 #2 C3 #3 C31 59 65 64 64 0 -1.637 0.006 0.000 7.000 0.000
O1 N2 #2 C3 #3 O3 59 65 64 6 0 179.851 0.000 0.000 7.000 0.000
O1 C71 #9 C31 #4 C3 59 63 64 64 0 -1.719 0.006 0.000 7.000 0.000
O1 C71 #9 C31 #4 C4 59 63 64 1 0 176.685 0.023 0.000 7.000 0.000
O1 C71 #9 C7 #8 N6 59 63 1 34 0 -172.307 0.000 0.000 0.000 0.000
O1 C71 #9 C7 #8 C8 59 63 1 41 0 71.079 0.000 0.000 0.000 0.000
O1 C71 #9 C7 #8 H71 59 63 1 5 0 -55.388 0.000 0.000 0.000 0.000
N2 O1 #1 C71 #9 C31 65 59 63 64 0 0.840 0.002 0.000 7.000 0.000
N2 O1 #1 C71 #9 C7 65 59 63 1 0 176.980 0.019 0.000 7.000 0.000
N2 C3 #3 C31 #4 C4 65 64 64 1 0 -175.959 0.035 0.000 7.000 0.000
N2 C3 #3 C31 #4 C71 65 64 64 63 0 2.101 0.009 0.000 7.000 0.000
N2 C3 #3 O3 #13 H3 65 64 6 29 0 -171.916 0.071 0.000 3.600 0.000
C3 N2 #2 O1 #1 C71 64 65 59 63 0 0.475 0.000 0.000 7.000 0.000
C3 C31 #4 C4 #5 C5 64 64 1 1 0 149.977 0.000 0.000 0.000 0.000
C3 C31 #4 C4 #5 H41 64 64 1 5 0 -89.652 0.000 0.000 0.000 0.000
C3 C31 #4 C4 #5 H45 64 64 1 5 0 29.016 0.000 0.000 0.000 0.000
C3 C31 #4 C71 #9 C7 64 64 63 1 0 -177.531 0.013 0.000 7.000 0.000
C31 C3 #3 O3 #13 H3 64 64 6 29 0 9.861 0.106 0.000 3.600 0.000
C31 C4 #5 C5 #6 N6 64 1 1 34 0 50.770 0.017 0.000 0.000 0.300
C31 C4 #5 C5 #6 H51 64 1 1 5 0 -68.302 0.014 0.000 0.000 0.300
C31 C4 #5 C5 #6 H55 64 1 1 5 0 170.366 0.019 0.000 0.000 0.300
C31 C71 #9 C7 #8 N6 64 63 1 34 0 3.105 0.000 0.000 0.000 0.000
C31 C71 #9 C7 #8 C8 64 63 1 41 0 -113.509 0.000 0.000 0.000 0.000
C31 C71 #9 C7 #8 H71 64 63 1 5 0 120.024 0.000 0.000 0.000 0.000
C4 C31 #4 C3 #3 O3 1 64 64 6 0 2.323 0.012 0.000 7.000 0.000
C4 C31 #4 C71 #9 C7 1 64 63 1 0 0.874 0.002 0.000 7.000 0.000
C4 C5 #6 N6 #7 C7 1 1 34 1 0 -50.754 0.014 0.000 0.000 0.250
C4 C5 #6 N6 #7 H61 1 1 34 36 0 62.030 0.001 0.000 0.000 0.187
C4 C5 #6 N6 #7 H65 1 1 34 36 0 179.157 0.000 0.000 0.000 0.187
C5 C4 #5 C31 #4 C71 1 1 64 63 0 -27.803 0.000 0.000 0.000 0.000
C5 N6 #7 C7 #8 C71 1 34 1 63 0 22.726 0.171 0.000 0.000 0.250
C5 N6 #7 C7 #8 C8 1 34 1 41 0 141.573 0.178 0.000 0.000 0.250
C5 N6 #7 C7 #8 H71 1 34 1 5 0 -98.417 0.176 0.000 0.000 0.247
N6 C5 #6 C4 #5 H41 34 1 1 5 0 -69.439 0.020 0.692 -0.530 0.278
N6 C5 #6 C4 #5 H45 34 1 1 5 0 172.570 0.004 0.692 -0.530 0.278
N6 C7 #8 C8 #10 O81 34 1 41 32 0 -16.422 0.048 0.000 0.600 0.000
N6 C7 #8 C8 #10 O82 34 1 41 32 0 157.910 0.085 0.000 0.600 0.000
C7 N6 #7 C5 #6 H51 1 34 1 5 0 71.129 0.020 0.000 0.000 0.247
C7 N6 #7 C5 #6 H55 1 34 1 5 0 -172.594 0.009 0.000 0.000 0.247
C71 C31 #4 C3 #3 O3 63 64 64 6 0 -179.617 0.000 0.000 7.000 0.000
C71 C31 #4 C4 #5 H41 63 64 1 5 0 92.567 0.000 0.000 0.000 0.000
C71 C31 #4 C4 #5 H45 63 64 1 5 0 -148.764 0.000 0.000 0.000 0.000
C71 C7 #8 N6 #7 H61 63 1 34 36 0 -97.766 0.174 0.000 0.000 0.250
C71 C7 #8 N6 #7 H65 63 1 34 36 0 156.251 0.085 0.000 0.000 0.250
C71 C7 #8 C8 #10 O81 63 1 41 32 0 101.405 0.577 0.000 0.600 0.000
C71 C7 #8 C8 #10 O82 63 1 41 32 0 -84.263 0.594 0.000 0.600 0.000
C8 C7 #8 N6 #7 H61 41 1 34 36 0 21.080 0.181 0.000 0.000 0.250
C8 C7 #8 N6 #7 H65 41 1 34 36 0 -84.903 0.092 0.000 0.000 0.250
O81 C8 #10 C7 #8 H71 32 41 1 5 0 -132.071 -0.096 0.000 0.000 -0.106
O82 C8 #10 C7 #8 H71 32 41 1 5 0 42.261 -0.021 0.000 0.000 -0.106
H41 C4 #5 C5 #6 H51 5 1 1 5 0 171.488 -0.013 0.284 -1.386 0.314
H41 C4 #5 C5 #6 H55 5 1 1 5 0 50.157 -0.564 0.284 -1.386 0.314
H45 C4 #5 C5 #6 H51 5 1 1 5 0 53.498 -0.660 0.284 -1.386 0.314
H45 C4 #5 C5 #6 H55 5 1 1 5 0 -67.834 -0.980 0.284 -1.386 0.314
H51 C5 #6 N6 #7 H61 5 1 34 36 0 -176.087 0.003 0.000 0.000 0.259
H51 C5 #6 N6 #7 H65 5 1 34 36 0 -58.960 0.000 0.000 0.000 0.259
H55 C5 #6 N6 #7 H61 5 1 34 36 0 -59.809 0.000 0.000 0.000 0.259
H55 C5 #6 N6 #7 H65 5 1 34 36 0 57.318 0.001 0.000 0.000 0.259
H61 N6 #7 C7 #8 H71 36 34 1 5 0 141.090 0.188 0.000 0.000 0.259
H65 N6 #7 C7 #8 H71 36 34 1 5 0 35.107 0.095 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 0.7374
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-8.512 13.799 32.358 -18.559 -23.674 1.363
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 O1 #1 3.642 -0.065 0.096 -0.160 -0.233 3.747 0.067
C4 #5 N2 #2 3.733 -0.063 0.127 -0.190 -4.883 3.914 0.070
C5 #6 O1 #1 4.105 -0.053 0.020 -0.073 -0.768 3.747 0.067
C5 #6 C3 #3 3.807 -0.051 0.157 -0.207 11.394 4.075 0.067
N6 #7 O1 #1 3.766 -0.069 0.059 -0.128 1.129 3.717 0.070
N6 #7 C3 #3 4.212 -0.064 0.042 -0.106 -24.763 4.055 0.068
N6 #7 C31 #4 2.859 2.216 3.513 -1.297 14.038 4.055 0.068
C7 #8 N2 #2 3.641 -0.050 0.174 -0.224 -15.952 3.914 0.070
C7 #8 C3 #3 3.623 0.000 0.286 -0.286 13.724 4.075 0.067
C7 #8 C4 #5 3.061 0.640 1.334 -0.694 8.361 3.938 0.068
C71 #9 C5 #6 2.802 2.842 4.333 -1.491 -1.757 4.075 0.067
C8 #10 O1 #1 3.130 0.195 0.639 -0.444 -1.355 3.776 0.066
C8 #10 N2 #2 4.349 -0.053 0.019 -0.073 -28.017 3.938 0.070
C8 #10 C3 #3 4.493 -0.053 0.020 -0.073 23.232 4.095 0.067
C8 #10 C31 #4 3.579 0.032 0.353 -0.322 -11.253 4.095 0.067
C8 #10 C4 #5 4.075 -0.065 0.047 -0.113 13.201 3.961 0.068
C8 #10 C5 #6 3.802 -0.063 0.114 -0.177 29.467 3.961 0.068
O81 #11 O1 #1 4.090 -0.048 0.012 -0.061 1.379 3.559 0.076
O81 #11 C31 #4 3.923 -0.064 0.071 -0.136 13.615 3.955 0.064
O81 #11 C4 #5 4.013 -0.062 0.034 -0.096 -13.314 3.795 0.069
O81 #11 C5 #6 3.720 -0.068 0.089 -0.157 -39.875 3.795 0.069
O81 #11 N6 #7 2.482 4.697 6.815 -2.118 80.193 3.767 0.072
O81 #11 C71 #9 3.206 0.303 0.806 -0.503 2.754 3.955 0.064
O82 #12 O1 #1 3.290 -0.050 0.204 -0.253 1.709 3.559 0.076
O82 #12 C31 #4 4.403 -0.048 0.016 -0.064 12.148 3.955 0.064
O82 #12 N6 #7 3.653 -0.070 0.106 -0.176 54.834 3.767 0.072
O82 #12 C71 #9 3.154 0.404 0.963 -0.559 2.798 3.955 0.064
O3 #13 O1 #1 3.428 -0.074 0.109 -0.183 0.700 3.526 0.076
O3 #13 C4 #5 3.302 0.028 0.351 -0.322 -6.885 3.771 0.068
O3 #13 C71 #9 3.485 0.007 0.284 -0.277 1.443 3.936 0.063
H41 #14 C3 #3 3.173 0.059 0.216 -0.157 0.000 3.793 0.025
H41 #14 N6 #7 2.844 0.184 0.441 -0.257 0.000 3.563 0.030
H41 #14 C7 #8 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H41 #14 C71 #9 3.019 0.159 0.375 -0.216 0.000 3.793 0.025
H45 #15 C3 #3 2.907 0.285 0.560 -0.276 0.000 3.793 0.025
H45 #15 N6 #7 3.447 -0.029 0.045 -0.074 0.000 3.563 0.030
H45 #15 C71 #9 3.341 0.006 0.118 -0.112 0.000 3.793 0.025
H45 #15 O3 #13 3.139 -0.030 0.073 -0.103 0.000 3.325 0.035
H51 #16 C3 #3 3.968 -0.023 0.014 -0.037 0.000 3.793 0.025
H51 #16 C31 #4 2.806 0.455 0.801 -0.345 0.000 3.793 0.025
H51 #16 C7 #8 2.921 0.129 0.346 -0.218 0.000 3.599 0.028
H51 #16 C71 #9 3.050 0.134 0.336 -0.202 0.000 3.793 0.025
H51 #16 H41 #14 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022
H51 #16 H45 #15 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
H55 #17 C31 #4 3.420 -0.007 0.089 -0.096 0.000 3.793 0.025
H55 #17 C7 #8 3.520 -0.028 0.037 -0.065 0.000 3.599 0.028
H55 #17 C71 #9 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025
H55 #17 H41 #14 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H55 #17 H45 #15 2.570 0.017 0.128 -0.111 0.000 2.970 0.022
H61 #18 C31 #4 3.203 -0.026 0.067 -0.093 -8.313 3.403 0.031
H61 #18 C4 #5 2.789 0.049 0.238 -0.188 7.146 3.276 0.033
H61 #18 C71 #9 2.872 0.060 0.248 -0.189 -1.534 3.403 0.031
H61 #18 C8 #10 2.260 1.453 2.205 -0.751 43.955 3.299 0.033
H61 #18 O81 #11 1.721 0.771 1.181 -0.410 -75.957 2.494 0.019
H61 #18 H41 #14 2.697 -0.020 0.033 -0.053 0.000 2.792 0.021
H61 #18 H55 #17 2.425 0.014 0.120 -0.106 0.000 2.792 0.021
H65 #19 C4 #5 3.441 -0.030 0.017 -0.048 5.810 3.276 0.033
H65 #19 C71 #9 3.314 -0.031 0.044 -0.074 -1.333 3.403 0.031
H65 #19 C8 #10 2.897 0.011 0.164 -0.153 34.459 3.299 0.033
H65 #19 H51 #16 2.442 0.010 0.111 -0.101 0.000 2.792 0.021
H65 #19 H55 #17 2.441 0.010 0.111 -0.101 0.000 2.792 0.021
H71 #20 O1 #1 2.792 0.054 0.260 -0.206 0.000 3.280 0.036
H71 #20 C31 #4 3.290 0.018 0.142 -0.124 0.000 3.793 0.025
H71 #20 C4 #5 3.822 -0.025 0.013 -0.038 0.000 3.599 0.028
H71 #20 C5 #6 3.138 0.015 0.152 -0.137 0.000 3.599 0.028
H71 #20 O81 #11 3.145 -0.026 0.082 -0.108 0.000 3.368 0.034
H71 #20 O82 #12 2.686 0.216 0.515 -0.299 0.000 3.368 0.034
H71 #20 H51 #16 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H71 #20 H61 #18 2.824 -0.021 0.018 -0.039 0.000 2.792 0.021
H71 #20 H65 #19 2.271 0.093 0.255 -0.162 0.000 2.792 0.021
H3 #21 C31 #4 2.576 0.432 0.812 -0.380 -7.725 3.403 0.031
H3 #21 C4 #5 2.954 -0.010 0.120 -0.130 9.004 3.276 0.033
H3 #21 H45 #15 2.586 -0.014 0.055 -0.070 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRANS-1-METHYL-4-OXO-1,6,7,8,9,9A-HEXAHYDRO-4H-PYRIDO(1,2-A 981051409
New Structure Name/Conformational Index: DECKUR
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 5
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=C C2 #2 C=C C3 #3 C=C C4 #4 C=ON
N5 #5 NC=O C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR C9_ #10 CR C11 #11 C=ON O12 #12 O=CN
N13 #13 NC=O O17 #14 O=CN C18 #15 CR H2 #16 HC
H61 #17 HC H62 #18 HC H71 #19 HC H72 #20 HC
H81 #21 HC H82 #22 HC H91 #23 HC H92 #24 HC
H92_ #25 HC H131 #26 HNCO H132 #27 HNCO H181 #28 HC
H182 #29 HC H183 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 40 C2 #2 2 C3 #3 2 C4 #4 3
N5 #5 10 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 C9_ #10 1 C11 #11 3 O12 #12 7
N13 #13 10 O17 #14 7 C18 #15 1 H2 #16 5
H61 #17 5 H62 #18 5 H71 #19 5 H72 #20 5
H81 #21 5 H82 #22 5 H91 #23 5 H92 #24 5
H92_ #25 5 H131 #26 28 H132 #27 28 H181 #28 5
H182 #29 5 H183 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C9_ #10 0.000 C11 #11 0.000 O12 #12 0.000
N13 #13 0.000 O17 #14 0.000 C18 #15 0.000 H2 #16 0.000
H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000
H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000
H92_ #25 0.000 H131 #26 0.000 H132 #27 0.000 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.838 C2 #2 -0.050 C3 #3 0.029 C4 #4 0.616
N5 #5 -0.660 C6 #6 0.300 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C9_ #10 0.669 C11 #11 0.616 O12 #12 -0.570
N13 #13 -0.800 O17 #14 -0.570 C18 #15 0.369 H2 #16 0.150
H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000
H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000
H92_ #25 0.000 H131 #26 0.370 H132 #27 0.370 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -59.58235
Bond Stretching 1.88235
Angle Bending 6.55856
Out-of-Plane Bending -0.88747
Stretch-Bend 0.41504
Bond Torsion
Rotatable Bonds 1.64888
Ring Bonds -3.61206
Total Torsion -1.96318
Nonbonded
vdW Repulsion 61.49340
vdW Attraction -33.98924
Net vdW 27.50416
Electrostatic -93.09180
RMS gradient = 3.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 40 2 0 1.381 1.370 0.011 0.055 6.110
N1 #1 C9_ #10 40 1 0 1.456 1.446 0.010 0.035 4.922
N1 #1 C18 #15 40 1 0 1.460 1.446 0.014 0.063 4.922
C2 #2 C3 #3 2 2 0 1.339 1.333 0.006 0.021 9.505
C2 #2 H2 #16 2 5 0 1.089 1.083 0.006 0.013 5.170
C3 #3 C4 #4 2 3 1 1.487 1.468 0.019 0.115 4.565
C3 #3 C11 #11 2 3 1 1.488 1.468 0.020 0.127 4.565
C4 #4 N5 #5 3 10 0 1.391 1.369 0.022 0.197 5.829
C4 #4 O17 #14 3 7 0 1.234 1.222 0.012 0.124 12.950
N5 #5 C6 #6 10 1 0 1.456 1.436 0.020 0.135 4.664
N5 #5 C9_ #10 10 1 0 1.454 1.436 0.018 0.103 4.664
C6 #6 C7 #7 1 1 0 1.530 1.508 0.022 0.143 4.258
C6 #6 H61 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H62 #18 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #7 C8 #8 1 1 0 1.533 1.508 0.025 0.181 4.258
C7 #7 H71 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #7 H72 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #8 C9 #9 1 1 0 1.534 1.508 0.026 0.201 4.258
C8 #8 H81 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #8 H82 #22 1 5 0 1.097 1.093 0.004 0.006 4.766
C9 #9 C9_ #10 1 1 0 1.536 1.508 0.028 0.233 4.258
C9 #9 H91 #23 1 5 0 1.098 1.093 0.005 0.008 4.766
C9 #9 H92 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C9_ #10 H92_ #25 1 5 0 1.098 1.093 0.005 0.009 4.766
C11 #11 O12 #12 3 7 0 1.228 1.222 0.006 0.028 12.950
C11 #11 N13 #13 3 10 0 1.359 1.369 -0.010 0.041 5.829
N13 #13 H131 #26 10 28 0 1.009 1.015 -0.006 0.016 6.663
N13 #13 H132 #27 10 28 0 1.019 1.015 0.004 0.006 6.663
C18 #15 H181 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C18 #15 H182 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C18 #15 H183 #30 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.8823
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9_ 2 40 1 0 120.173 118.873 1.300 0.037 0.998
C2 N1 #1 C18 2 40 1 0 121.329 118.873 2.456 0.130 0.998
C9_ N1 #1 C18 1 40 1 0 116.656 113.703 2.953 0.199 1.064
N1 C2 #2 C3 40 2 2 0 124.546 126.830 -2.284 0.090 0.773
N1 C2 #2 H2 40 2 5 0 114.398 112.322 2.076 0.053 0.568
C3 C2 #2 H2 2 2 5 0 121.054 121.004 0.050 0.000 0.535
C2 C3 #3 C4 2 2 3 1 116.778 111.297 5.481 0.345 0.545
C2 C3 #3 C11 2 2 3 1 118.375 111.297 7.078 0.569 0.545
C4 C3 #3 C11 3 2 3 2 124.838 120.370 4.468 0.362 0.853
C3 C4 #4 N5 2 3 10 1 117.736 111.721 6.015 0.792 1.042
C3 C4 #4 O17 2 3 7 1 119.961 122.623 -2.662 0.148 0.936
N5 C4 #4 O17 10 3 7 0 122.292 127.152 -4.860 0.486 0.907
C4 N5 #5 C6 3 10 1 0 117.994 119.600 -1.606 0.047 0.821
C4 N5 #5 C9_ 3 10 1 0 121.832 119.600 2.232 0.088 0.821
C6 N5 #5 C9_ 1 10 1 0 113.688 117.909 -4.221 0.449 1.117
N5 C6 #6 C7 10 1 1 0 109.836 109.960 -0.124 0.000 1.050
N5 C6 #6 H61 10 1 5 0 110.898 107.646 3.252 0.168 0.740
N5 C6 #6 H62 10 1 5 0 108.017 107.646 0.371 0.002 0.740
C7 C6 #6 H61 1 1 5 0 110.161 110.549 -0.388 0.002 0.636
C7 C6 #6 H62 1 1 5 0 110.515 110.549 -0.034 0.000 0.636
H61 C6 #6 H62 5 1 5 0 107.365 108.836 -1.471 0.025 0.516
C6 C7 #7 C8 1 1 1 0 111.192 109.608 1.584 0.046 0.851
C6 C7 #7 H71 1 1 5 0 109.518 110.549 -1.031 0.015 0.636
C6 C7 #7 H72 1 1 5 0 109.993 110.549 -0.556 0.004 0.636
C8 C7 #7 H71 1 1 5 0 108.897 110.549 -1.652 0.039 0.636
C8 C7 #7 H72 1 1 5 0 109.922 110.549 -0.627 0.006 0.636
H71 C7 #7 H72 5 1 5 0 107.227 108.836 -1.609 0.030 0.516
C7 C8 #8 C9 1 1 1 0 111.851 109.608 2.243 0.092 0.851
C7 C8 #8 H81 1 1 5 0 109.848 110.549 -0.701 0.007 0.636
C7 C8 #8 H82 1 1 5 0 109.104 110.549 -1.445 0.029 0.636
C9 C8 #8 H81 1 1 5 0 109.835 110.549 -0.714 0.007 0.636
C9 C8 #8 H82 1 1 5 0 109.092 110.549 -1.457 0.030 0.636
H81 C8 #8 H82 5 1 5 0 106.982 108.836 -1.854 0.039 0.516
C8 C9 #9 C9_ 1 1 1 0 110.426 109.608 0.818 0.012 0.851
C8 C9 #9 H91 1 1 5 0 109.039 110.549 -1.510 0.032 0.636
C8 C9 #9 H92 1 1 5 0 109.405 110.549 -1.144 0.018 0.636
C9_ C9 #9 H91 1 1 5 0 110.393 110.549 -0.156 0.000 0.636
C9_ C9 #9 H92 1 1 5 0 110.715 110.549 0.166 0.000 0.636
H91 C9 #9 H92 5 1 5 0 106.778 108.836 -2.058 0.049 0.516
N1 C9_ #10 N5 40 1 10 0 110.195 108.536 1.659 0.075 1.264
N1 C9_ #10 C9 40 1 1 0 112.012 108.678 3.334 0.269 1.130
N1 C9_ #10 H92_ 40 1 5 0 108.798 109.870 -1.072 0.018 0.719
N5 C9_ #10 C9 10 1 1 0 109.424 109.960 -0.536 0.007 1.050
N5 C9_ #10 H92_ 10 1 5 0 106.679 107.646 -0.967 0.015 0.740
C9 C9_ #10 H92_ 1 1 5 0 109.586 110.549 -0.963 0.013 0.636
C3 C11 #11 O12 2 3 7 1 123.195 122.623 0.572 0.007 0.936
C3 C11 #11 N13 2 3 10 1 116.459 111.721 4.738 0.496 1.042
O12 C11 #11 N13 7 3 10 0 120.346 127.152 -6.806 0.965 0.907
C11 N13 #13 H131 3 10 28 0 119.189 120.277 -1.088 0.015 0.575
C11 N13 #13 H132 3 10 28 0 121.281 120.277 1.004 0.013 0.575
H131 N13 #13 H132 28 10 28 0 119.529 115.630 3.899 0.141 0.435
N1 C18 #15 H181 40 1 5 0 111.349 109.870 1.479 0.034 0.719
N1 C18 #15 H182 40 1 5 0 110.371 109.870 0.501 0.004 0.719
N1 C18 #15 H183 40 1 5 0 110.716 109.870 0.846 0.011 0.719
H181 C18 #15 H182 5 1 5 0 108.485 108.836 -0.351 0.001 0.516
H181 C18 #15 H183 5 1 5 0 107.342 108.836 -1.494 0.025 0.516
H182 C18 #15 H183 5 1 5 0 108.468 108.836 -0.368 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 6.5586
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9_ 2 40 1 0 120.173 1.300 0.011 0.011 0.300
C9_ N1 #1 C2 1 40 2 0 120.173 1.300 0.010 0.010 0.300
C2 N1 #1 C18 2 40 1 0 121.329 2.456 0.011 0.021 0.300
C18 N1 #1 C2 1 40 2 0 121.329 2.456 0.014 0.025 0.300
C9_ N1 #1 C18 1 40 1 0 116.656 2.953 0.010 0.022 0.300
C18 N1 #1 C9_ 1 40 1 0 116.656 2.953 0.014 0.030 0.300
N1 C2 #2 C3 40 2 2 0 124.546 -2.284 0.011 -0.025 0.390
C3 C2 #2 N1 2 2 40 0 124.546 -2.284 0.006 -0.009 0.289
N1 C2 #2 H2 40 2 5 0 114.398 2.076 0.011 0.027 0.463
H2 C2 #2 N1 5 2 40 0 114.398 2.076 0.006 0.002 0.070
C3 C2 #2 H2 2 2 5 0 121.054 0.050 0.006 0.000 0.207
H2 C2 #2 C3 5 2 2 0 121.054 0.050 0.006 0.000 0.157
C2 C3 #3 C4 2 2 3 2 116.778 5.481 0.006 0.012 0.155
C4 C3 #3 C2 3 2 2 2 116.778 5.481 0.019 0.029 0.112
C2 C3 #3 C11 2 2 3 2 118.375 7.078 0.006 0.015 0.155
C11 C3 #3 C2 3 2 2 2 118.375 7.078 0.020 0.040 0.112
C4 C3 #3 C11 3 2 3 3 124.838 4.468 0.019 0.064 0.300
C11 C3 #3 C4 3 2 3 3 124.838 4.468 0.020 0.068 0.300
C3 C4 #4 N5 2 3 10 1 117.736 6.015 0.019 0.086 0.298
N5 C4 #4 C3 10 3 2 1 117.736 6.015 0.022 0.201 0.600
C3 C4 #4 O17 2 3 7 1 119.961 -2.662 0.019 -0.027 0.214
O17 C4 #4 C3 7 3 2 1 119.961 -2.662 0.012 -0.062 0.794
N5 C4 #4 O17 10 3 7 0 122.292 -4.860 0.022 -0.096 0.353
O17 C4 #4 N5 7 3 10 0 122.292 -4.860 0.012 -0.110 0.771
C4 N5 #5 C6 3 10 1 0 117.994 -1.606 0.022 -0.030 0.340
C6 N5 #5 C4 1 10 3 0 117.994 -1.606 0.020 0.002 -0.021
C4 N5 #5 C9_ 3 10 1 0 121.832 2.232 0.022 0.042 0.340
C9_ N5 #5 C4 1 10 3 0 121.832 2.232 0.018 -0.002 -0.021
C6 N5 #5 C9_ 1 10 1 0 113.688 -4.221 0.020 -0.014 0.063
C9_ N5 #5 C6 1 10 1 0 113.688 -4.221 0.018 -0.012 0.063
N5 C6 #6 C7 10 1 1 0 109.836 -0.124 0.020 -0.002 0.338
C7 C6 #6 N5 1 1 10 0 109.836 -0.124 0.022 -0.001 0.187
N5 C6 #6 H61 10 1 5 0 110.898 3.252 0.020 0.044 0.261
H61 C6 #6 N5 5 1 10 0 110.898 3.252 0.002 0.001 0.043
N5 C6 #6 H62 10 1 5 0 108.017 0.371 0.020 0.005 0.261
H62 C6 #6 N5 5 1 10 0 108.017 0.371 0.003 0.000 0.043
C7 C6 #6 H61 1 1 5 0 110.161 -0.388 0.022 -0.005 0.227
H61 C6 #6 C7 5 1 1 0 110.161 -0.388 0.002 0.000 0.070
C7 C6 #6 H62 1 1 5 0 110.515 -0.034 0.022 0.000 0.227
H62 C6 #6 C7 5 1 1 0 110.515 -0.034 0.003 0.000 0.070
H61 C6 #6 H62 5 1 5 0 107.365 -1.471 0.002 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.365 -1.471 0.003 -0.001 0.115
C6 C7 #7 C8 1 1 1 0 111.192 1.584 0.022 0.018 0.206
C8 C7 #7 C6 1 1 1 0 111.192 1.584 0.025 0.020 0.206
C6 C7 #7 H71 1 1 5 0 109.518 -1.031 0.022 -0.013 0.227
H71 C7 #7 C6 5 1 1 0 109.518 -1.031 0.004 -0.001 0.070
C6 C7 #7 H72 1 1 5 0 109.993 -0.556 0.022 -0.007 0.227
H72 C7 #7 C6 5 1 1 0 109.993 -0.556 0.002 0.000 0.070
C8 C7 #7 H71 1 1 5 0 108.897 -1.652 0.025 -0.023 0.227
H71 C7 #7 C8 5 1 1 0 108.897 -1.652 0.004 -0.001 0.070
C8 C7 #7 H72 1 1 5 0 109.922 -0.627 0.025 -0.009 0.227
H72 C7 #7 C8 5 1 1 0 109.922 -0.627 0.002 0.000 0.070
H71 C7 #7 H72 5 1 5 0 107.227 -1.609 0.004 -0.002 0.115
H72 C7 #7 H71 5 1 5 0 107.227 -1.609 0.002 -0.001 0.115
C7 C8 #8 C9 1 1 1 0 111.851 2.243 0.025 0.029 0.206
C9 C8 #8 C7 1 1 1 0 111.851 2.243 0.026 0.031 0.206
C7 C8 #8 H81 1 1 5 0 109.848 -0.701 0.025 -0.010 0.227
H81 C8 #8 C7 5 1 1 0 109.848 -0.701 0.003 0.000 0.070
C7 C8 #8 H82 1 1 5 0 109.104 -1.445 0.025 -0.021 0.227
H82 C8 #8 C7 5 1 1 0 109.104 -1.445 0.004 -0.001 0.070
C9 C8 #8 H81 1 1 5 0 109.835 -0.714 0.026 -0.011 0.227
H81 C8 #8 C9 5 1 1 0 109.835 -0.714 0.003 0.000 0.070
C9 C8 #8 H82 1 1 5 0 109.092 -1.457 0.026 -0.022 0.227
H82 C8 #8 C9 5 1 1 0 109.092 -1.457 0.004 -0.001 0.070
H81 C8 #8 H82 5 1 5 0 106.982 -1.854 0.003 -0.001 0.115
H82 C8 #8 H81 5 1 5 0 106.982 -1.854 0.004 -0.002 0.115
C8 C9 #9 C9_ 1 1 1 0 110.426 0.818 0.026 0.011 0.206
C9_ C9 #9 C8 1 1 1 0 110.426 0.818 0.028 0.012 0.206
C8 C9 #9 H91 1 1 5 0 109.039 -1.510 0.026 -0.023 0.227
H91 C9 #9 C8 5 1 1 0 109.039 -1.510 0.005 -0.001 0.070
C8 C9 #9 H92 1 1 5 0 109.405 -1.144 0.026 -0.017 0.227
H92 C9 #9 C8 5 1 1 0 109.405 -1.144 0.003 -0.001 0.070
C9_ C9 #9 H91 1 1 5 0 110.393 -0.156 0.028 -0.003 0.227
H91 C9 #9 C9_ 5 1 1 0 110.393 -0.156 0.005 0.000 0.070
C9_ C9 #9 H92 1 1 5 0 110.715 0.166 0.028 0.003 0.227
H92 C9 #9 C9_ 5 1 1 0 110.715 0.166 0.003 0.000 0.070
H91 C9 #9 H92 5 1 5 0 106.778 -2.058 0.005 -0.003 0.115
H92 C9 #9 H91 5 1 5 0 106.778 -2.058 0.003 -0.002 0.115
N1 C9_ #10 N5 40 1 10 0 110.195 1.659 0.010 0.012 0.300
N5 C9_ #10 N1 10 1 40 0 110.195 1.659 0.018 0.022 0.300
N1 C9_ #10 C9 40 1 1 0 112.012 3.334 0.010 0.025 0.300
C9 C9_ #10 N1 1 1 40 0 112.012 3.334 0.028 0.071 0.300
N1 C9_ #10 H92_ 40 1 5 0 108.798 -1.072 0.010 -0.009 0.335
H92_ C9_ #10 N1 5 1 40 0 108.798 -1.072 0.005 0.000 0.023
N5 C9_ #10 C9 10 1 1 0 109.424 -0.536 0.018 -0.008 0.338
C9 C9_ #10 N5 1 1 10 0 109.424 -0.536 0.028 -0.007 0.187
N5 C9_ #10 H92_ 10 1 5 0 106.679 -0.967 0.018 -0.011 0.261
H92_ C9_ #10 N5 5 1 10 0 106.679 -0.967 0.005 -0.001 0.043
C9 C9_ #10 H92_ 1 1 5 0 109.586 -0.963 0.028 -0.016 0.227
H92_ C9_ #10 C9 5 1 1 0 109.586 -0.963 0.005 -0.001 0.070
C3 C11 #11 O12 2 3 7 1 123.195 0.572 0.020 0.006 0.214
O12 C11 #11 C3 7 3 2 1 123.195 0.572 0.006 0.006 0.794
C3 C11 #11 N13 2 3 10 1 116.459 4.738 0.020 0.071 0.298
N13 C11 #11 C3 10 3 2 1 116.459 4.738 -0.010 -0.069 0.600
O12 C11 #11 N13 7 3 10 0 120.346 -6.806 0.006 -0.073 0.771
N13 C11 #11 O12 10 3 7 0 120.346 -6.806 -0.010 0.059 0.353
C11 N13 #13 H131 3 10 28 0 119.189 -1.088 -0.010 0.004 0.137
H131 N13 #13 C11 28 10 3 0 119.189 -1.088 -0.006 0.001 0.066
C11 N13 #13 H132 3 10 28 0 121.281 1.004 -0.010 -0.003 0.137
H132 N13 #13 C11 28 10 3 0 121.281 1.004 0.004 0.001 0.066
H131 N13 #13 H132 28 10 28 0 119.529 3.899 -0.006 -0.005 0.081
H132 N13 #13 H131 28 10 28 0 119.529 3.899 0.004 0.003 0.081
N1 C18 #15 H181 40 1 5 0 111.349 1.479 0.014 0.017 0.335
H181 C18 #15 N1 5 1 40 0 111.349 1.479 0.002 0.000 0.023
N1 C18 #15 H182 40 1 5 0 110.371 0.501 0.014 0.006 0.335
H182 C18 #15 N1 5 1 40 0 110.371 0.501 0.002 0.000 0.023
N1 C18 #15 H183 40 1 5 0 110.716 0.846 0.014 0.010 0.335
H183 C18 #15 N1 5 1 40 0 110.716 0.846 0.003 0.000 0.023
H181 C18 #15 H182 5 1 5 0 108.485 -0.351 0.002 0.000 0.115
H182 C18 #15 H181 5 1 5 0 108.485 -0.351 0.002 0.000 0.115
H181 C18 #15 H183 5 1 5 0 107.342 -1.494 0.002 -0.001 0.115
H183 C18 #15 H181 5 1 5 0 107.342 -1.494 0.003 -0.001 0.115
H182 C18 #15 H183 5 1 5 0 108.468 -0.368 0.002 0.000 0.115
H183 C18 #15 H182 5 1 5 0 108.468 -0.368 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4150
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C9_ C18 #15 2 40 1 1 13.594 -0.020 -0.005
C2 N1 C18 C9_ #10 2 40 1 1 -13.762 -0.021 -0.005
C9_ N1 C18 C2 #2 1 40 1 2 13.142 -0.019 -0.005
N1 C2 C3 H2 #16 40 2 2 5 0.410 0.000 0.012
N1 C2 H2 C3 #3 40 2 5 2 -0.371 0.000 0.012
C3 C2 H2 N1 #1 2 2 5 40 0.394 0.000 0.012
C2 C3 C4 C11 #11 2 2 3 3 0.916 0.000 0.020
C2 C3 C11 C4 #4 2 2 3 3 -0.930 0.000 0.020
C4 C3 C11 C2 #2 3 2 3 2 0.997 0.000 0.020
C3 C4 N5 O17 #14 2 3 10 7 1.017 0.003 0.116
C3 C4 O17 N5 #5 2 3 7 10 -1.038 0.003 0.116
N5 C4 O17 C3 #3 10 3 7 2 1.064 0.003 0.116
C4 N5 C6 C9_ #10 3 10 1 1 25.182 -0.278 -0.020
C4 N5 C9_ C6 #6 3 10 1 1 -26.246 -0.302 -0.020
C6 N5 C9_ C4 #4 1 10 1 3 24.222 -0.257 -0.020
C3 C11 O12 N13 #13 2 3 7 10 0.206 0.000 0.116
C3 C11 N13 O12 #12 2 3 10 7 -0.192 0.000 0.116
O12 C11 N13 C3 #3 7 3 10 2 0.200 0.000 0.116
C11 N13 H131 H132 #27 3 10 28 28 -0.266 0.000 -0.019
C11 N13 H132 H131 #26 3 10 28 28 0.272 0.000 -0.019
H131 N13 H132 C11 #11 28 10 28 3 -0.267 0.000 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8875
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 40 2 2 3 0 -1.719 0.011 0.000 12.000 0.000
N1 C2 #2 C3 #3 C11 40 2 2 3 0 179.322 0.002 0.000 12.000 0.000
N1 C9_ #10 N5 #5 C4 40 1 10 3 0 -34.273 0.389 0.000 0.000 1.000
N1 C9_ #10 N5 #5 C6 40 1 10 1 0 174.603 0.006 0.000 0.000 0.300
N1 C9_ #10 C9 #9 C8 40 1 1 1 0 178.043 0.001 0.000 0.000 0.300
N1 C9_ #10 C9 #9 H91 40 1 1 5 0 57.390 0.001 0.000 0.000 0.300
N1 C9_ #10 C9 #9 H92 40 1 1 5 0 -60.634 0.000 0.000 0.000 0.300
C2 N1 #1 C9_ #10 N5 2 40 1 10 0 29.925 0.125 0.000 0.000 0.250
C2 N1 #1 C9_ #10 C9 2 40 1 1 0 -92.140 0.139 0.000 0.000 0.250
C2 N1 #1 C9_ #10 H92_ 2 40 1 5 0 146.556 0.147 0.000 0.000 0.250
C2 N1 #1 C18 #15 H181 2 40 1 5 0 -163.298 0.045 0.000 0.000 0.250
C2 N1 #1 C18 #15 H182 2 40 1 5 0 76.154 0.042 0.000 0.000 0.250
C2 N1 #1 C18 #15 H183 2 40 1 5 0 -43.958 0.042 0.000 0.000 0.250
C2 C3 #3 C4 #4 N5 2 2 3 10 1 -1.810 0.476 0.095 1.583 0.380
C2 C3 #3 C4 #4 O17 2 2 3 7 1 179.363 0.000 0.362 1.978 0.000
C2 C3 #3 C11 #11 O12 2 2 3 7 1 -1.583 0.363 0.362 1.978 0.000
C2 C3 #3 C11 #11 N13 2 2 3 10 1 178.647 0.001 0.095 1.583 0.380
C3 C2 #2 N1 #1 C9_ 2 2 40 1 0 -13.868 0.213 0.000 3.700 0.000
C3 C2 #2 N1 #1 C18 2 2 40 1 0 -177.897 0.005 0.000 3.700 0.000
C3 C4 #4 N5 #5 C6 2 3 10 1 2 171.413 0.134 0.000 6.000 0.000
C3 C4 #4 N5 #5 C9_ 2 3 10 1 2 21.467 0.804 0.000 6.000 0.000
C3 C11 #11 N13 #13 H131 2 3 10 28 2 -179.816 0.000 -0.287 7.142 0.120
C3 C11 #11 N13 #13 H132 2 3 10 28 2 -0.128 -0.167 -0.287 7.142 0.120
C4 C3 #3 C2 #2 H2 3 2 2 5 0 177.803 0.018 0.000 12.000 0.000
C4 C3 #3 C11 #11 O12 3 2 3 7 1 179.550 0.000 0.000 2.500 0.000
C4 C3 #3 C11 #11 N13 3 2 3 10 1 -0.220 0.000 0.000 2.500 0.000
C4 N5 #5 C6 #6 C7 3 10 1 1 0 -91.520 0.705 -1.027 0.694 0.948
C4 N5 #5 C6 #6 H61 3 10 1 5 0 30.482 -1.593 -2.099 1.363 0.021
C4 N5 #5 C6 #6 H62 3 10 1 5 0 147.877 0.236 -2.099 1.363 0.021
C4 N5 #5 C9_ #10 C9 3 10 1 1 0 89.311 0.631 -1.027 0.694 0.948
C4 N5 #5 C9_ #10 H92_ 3 10 1 5 0 -152.218 0.184 -2.099 1.363 0.021
N5 C4 #4 C3 #3 C11 10 3 2 3 1 177.074 0.007 0.000 2.500 0.000
N5 C6 #6 C7 #7 C8 10 1 1 1 0 -53.629 0.008 0.000 0.000 0.300
N5 C6 #6 C7 #7 H71 10 1 1 5 0 66.767 0.013 0.000 0.000 0.427
N5 C6 #6 C7 #7 H72 10 1 1 5 0 -175.631 0.006 0.000 0.000 0.427
N5 C9_ #10 N1 #1 C18 10 1 40 1 0 -165.322 0.035 0.000 0.000 0.250
N5 C9_ #10 C9 #9 C8 10 1 1 1 0 55.537 0.004 0.000 0.000 0.300
N5 C9_ #10 C9 #9 H91 10 1 1 5 0 -65.115 0.008 0.000 0.000 0.427
N5 C9_ #10 C9 #9 H92 10 1 1 5 0 176.861 0.003 0.000 0.000 0.427
C6 N5 #5 C4 #4 O17 1 10 3 7 0 -9.790 -0.272 -0.319 6.294 -0.147
C6 N5 #5 C9_ #10 C9 1 10 1 1 0 -61.814 0.001 0.000 0.000 0.300
C6 N5 #5 C9_ #10 H92_ 1 10 1 5 0 56.658 0.006 0.000 0.000 0.779
C6 C7 #7 C8 #8 C9 1 1 1 1 0 50.788 0.512 0.103 0.681 0.332
C6 C7 #7 C8 #8 H81 1 1 1 5 0 173.025 0.002 0.639 -0.630 0.264
C6 C7 #7 C8 #8 H82 1 1 1 5 0 -69.998 -0.110 0.639 -0.630 0.264
C7 C6 #6 N5 #5 C9_ 1 1 10 1 0 60.793 0.000 0.000 0.000 0.300
C7 C8 #8 C9 #9 C9_ 1 1 1 1 0 -51.578 0.517 0.103 0.681 0.332
C7 C8 #8 C9 #9 H91 1 1 1 5 0 69.880 -0.109 0.639 -0.630 0.264
C7 C8 #8 C9 #9 H92 1 1 1 5 0 -173.676 0.001 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H61 1 1 1 5 0 -176.068 0.001 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H62 1 1 1 5 0 65.452 -0.064 0.639 -0.630 0.264
C8 C9 #9 C9_ #10 H92_ 1 1 1 5 0 -61.109 -0.009 0.639 -0.630 0.264
C9 C8 #8 C7 #7 H71 1 1 1 5 0 -69.974 -0.110 0.639 -0.630 0.264
C9 C8 #8 C7 #7 H72 1 1 1 5 0 172.831 0.002 0.639 -0.630 0.264
C9 C9_ #10 N1 #1 C18 1 1 40 1 0 72.612 0.026 0.000 0.000 0.250
C9_ N1 #1 C2 #2 H2 1 40 2 5 0 166.582 0.199 0.000 3.700 0.000
C9_ N1 #1 C18 #15 H181 1 40 1 5 0 32.139 0.111 0.000 0.000 0.250
C9_ N1 #1 C18 #15 H182 1 40 1 5 0 -88.410 0.115 0.000 0.000 0.250
C9_ N1 #1 C18 #15 H183 1 40 1 5 0 151.478 0.115 0.000 0.000 0.250
C9_ N5 #5 C4 #4 O17 1 10 3 7 0 -159.735 0.708 -0.319 6.294 -0.147
C9_ N5 #5 C6 #6 H61 1 10 1 5 0 -177.206 0.004 0.000 0.000 0.779
C9_ N5 #5 C6 #6 H62 1 10 1 5 0 -59.811 0.000 0.000 0.000 0.779
C9_ C9 #9 C8 #8 H81 1 1 1 5 0 -173.821 0.001 0.639 -0.630 0.264
C9_ C9 #9 C8 #8 H82 1 1 1 5 0 69.216 -0.103 0.639 -0.630 0.264
C11 C3 #3 C2 #2 H2 3 2 2 5 0 -1.156 0.005 0.000 12.000 0.000
C11 C3 #3 C4 #4 O17 3 2 3 7 1 -1.753 0.002 0.000 2.500 0.000
O12 C11 #11 N13 #13 H131 7 3 10 28 0 0.407 0.981 1.435 4.975 -0.454
O12 C11 #11 N13 #13 H132 7 3 10 28 0 -179.905 0.000 1.435 4.975 -0.454
C18 N1 #1 C2 #2 H2 1 40 2 5 0 2.553 0.007 0.000 3.700 0.000
C18 N1 #1 C9_ #10 H92_ 1 40 1 5 0 -48.692 0.021 0.000 0.000 0.250
H61 C6 #6 C7 #7 H71 5 1 1 5 0 -55.673 -0.719 0.284 -1.386 0.314
H61 C6 #6 C7 #7 H72 5 1 1 5 0 61.930 -0.870 0.284 -1.386 0.314
H62 C6 #6 C7 #7 H71 5 1 1 5 0 -174.152 -0.006 0.284 -1.386 0.314
H62 C6 #6 C7 #7 H72 5 1 1 5 0 -56.549 -0.742 0.284 -1.386 0.314
H71 C7 #7 C8 #8 H81 5 1 1 5 0 52.263 -0.625 0.284 -1.386 0.314
H71 C7 #7 C8 #8 H82 5 1 1 5 0 169.240 -0.022 0.284 -1.386 0.314
H72 C7 #7 C8 #8 H81 5 1 1 5 0 -64.932 -0.930 0.284 -1.386 0.314
H72 C7 #7 C8 #8 H82 5 1 1 5 0 52.045 -0.619 0.284 -1.386 0.314
H81 C8 #8 C9 #9 H91 5 1 1 5 0 -52.363 -0.628 0.284 -1.386 0.314
H81 C8 #8 C9 #9 H92 5 1 1 5 0 64.081 -0.914 0.284 -1.386 0.314
H82 C8 #8 C9 #9 H91 5 1 1 5 0 -169.326 -0.021 0.284 -1.386 0.314
H82 C8 #8 C9 #9 H92 5 1 1 5 0 -52.882 -0.643 0.284 -1.386 0.314
H91 C9 #9 C9_ #10 H92_ 5 1 1 5 0 178.238 -0.001 0.284 -1.386 0.314
H92 C9 #9 C9_ #10 H92_ 5 1 1 5 0 60.214 -0.831 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.9632
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-63.939 27.504 61.493 -33.989 -93.092 1.649
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.799 2.087 3.354 -1.267 -45.114 3.938 0.070
N5 #5 C2 #2 2.738 3.490 5.198 -1.708 2.949 4.055 0.068
C6 #6 N1 #1 3.706 -0.060 0.139 -0.200 -16.679 3.914 0.070
C6 #6 C2 #2 4.184 -0.065 0.047 -0.112 -1.177 4.075 0.067
C6 #6 C3 #3 3.793 -0.048 0.164 -0.212 0.560 4.075 0.067
C7 #7 N1 #1 4.275 -0.056 0.022 -0.078 0.000 3.914 0.070
C7 #7 C3 #3 4.470 -0.053 0.020 -0.073 0.000 4.075 0.067
C7 #7 C4 #4 3.253 0.246 0.733 -0.487 0.000 3.961 0.068
C8 #8 N1 #1 3.824 -0.069 0.094 -0.163 0.000 3.914 0.070
C8 #8 C2 #2 4.635 -0.045 0.012 -0.057 0.000 4.075 0.067
C8 #8 C4 #4 3.865 -0.066 0.093 -0.159 0.000 3.961 0.068
C8 #8 N5 #5 2.872 1.440 2.476 -1.036 0.000 3.914 0.070
C9 #9 C2 #2 3.319 0.286 0.791 -0.505 0.000 4.075 0.067
C9 #9 C3 #3 3.684 -0.022 0.234 -0.257 0.000 4.075 0.067
C9 #9 C4 #4 3.277 0.211 0.676 -0.465 0.000 3.961 0.068
C9 #9 C6 #6 2.925 1.197 2.127 -0.929 0.000 3.938 0.068
C9_ #10 C3 #3 2.890 2.034 3.258 -1.224 1.632 4.075 0.067
C9_ #10 C7 #7 2.920 1.223 2.162 -0.939 0.000 3.938 0.068
C11 #11 N1 #1 3.741 -0.061 0.134 -0.195 -33.903 3.938 0.070
C11 #11 N5 #5 3.863 -0.069 0.089 -0.158 -25.870 3.938 0.070
C11 #11 C9_ #10 4.370 -0.052 0.019 -0.071 30.951 3.961 0.068
O12 #12 N1 #1 4.180 -0.050 0.015 -0.065 37.504 3.717 0.070
O12 #12 C2 #2 2.801 1.696 2.759 -1.063 2.490 3.916 0.061
O12 #12 C4 #4 3.756 -0.066 0.070 -0.136 -22.959 3.776 0.066
N13 #13 C2 #2 3.631 -0.010 0.268 -0.279 2.706 4.055 0.068
N13 #13 C4 #4 2.943 1.137 2.055 -0.918 -40.978 3.938 0.070
N13 #13 N5 #5 4.326 -0.054 0.018 -0.072 40.079 3.890 0.072
O17 #14 N1 #1 4.032 -0.058 0.024 -0.082 38.867 3.717 0.070
O17 #14 C2 #2 3.528 -0.017 0.223 -0.240 1.984 3.916 0.061
O17 #14 C6 #6 2.752 1.353 2.333 -0.980 -15.205 3.747 0.067
O17 #14 C7 #7 3.488 -0.049 0.164 -0.212 0.000 3.747 0.067
O17 #14 C9 #9 4.204 -0.048 0.015 -0.062 0.000 3.747 0.067
O17 #14 C9_ #10 3.601 -0.062 0.110 -0.173 -26.022 3.747 0.067
O17 #14 C11 #11 2.957 0.552 1.193 -0.641 -29.059 3.776 0.066
O17 #14 N13 #13 2.665 1.890 3.091 -1.200 55.770 3.717 0.070
C18 #15 C3 #3 3.731 -0.036 0.201 -0.236 0.700 4.075 0.067
C18 #15 C4 #4 4.258 -0.058 0.027 -0.084 17.515 3.961 0.068
C18 #15 N5 #5 3.719 -0.062 0.133 -0.195 -16.102 3.914 0.070
C18 #15 C8 #8 4.524 -0.043 0.011 -0.054 0.000 3.938 0.068
C18 #15 C9 #9 3.137 0.434 1.028 -0.594 0.000 3.938 0.068
H2 #16 C4 #4 3.423 -0.023 0.058 -0.081 6.623 3.633 0.027
H2 #16 N5 #5 3.823 -0.026 0.012 -0.037 -8.491 3.563 0.030
H2 #16 C9_ #10 3.401 -0.024 0.057 -0.081 7.245 3.599 0.028
H2 #16 C11 #11 2.635 0.651 1.089 -0.438 8.566 3.633 0.027
H2 #16 O12 #12 2.493 0.471 0.898 -0.428 -11.164 3.280 0.036
H2 #16 C18 #15 2.603 0.686 1.142 -0.456 5.197 3.599 0.028
H61 #17 C3 #3 4.053 -0.021 0.010 -0.032 0.000 3.793 0.025
H61 #17 C4 #4 2.577 0.840 1.345 -0.505 0.000 3.633 0.027
H61 #17 C8 #8 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H61 #17 C9_ #10 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H61 #17 O17 #14 2.393 0.799 1.355 -0.556 0.000 3.280 0.036
H62 #18 C4 #4 3.280 -0.009 0.098 -0.107 0.000 3.633 0.027
H62 #18 C8 #8 2.823 0.230 0.501 -0.271 0.000 3.599 0.028
H62 #18 C9 #9 3.314 -0.017 0.079 -0.096 0.000 3.599 0.028
H62 #18 C9_ #10 2.669 0.504 0.892 -0.388 0.000 3.599 0.028
H71 #19 C4 #4 3.084 0.045 0.204 -0.159 0.000 3.633 0.027
H71 #19 N5 #5 2.747 0.317 0.638 -0.321 0.000 3.563 0.030
H71 #19 C9 #9 2.853 0.194 0.448 -0.253 0.000 3.599 0.028
H71 #19 C9_ #10 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H71 #19 O17 #14 3.097 -0.031 0.075 -0.105 0.000 3.280 0.036
H71 #19 H61 #17 2.470 0.060 0.203 -0.143 0.000 2.970 0.022
H71 #19 H62 #18 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H72 #20 N5 #5 3.392 -0.027 0.055 -0.082 0.000 3.563 0.030
H72 #20 C9 #9 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H72 #20 C9_ #10 3.892 -0.023 0.010 -0.034 0.000 3.599 0.028
H72 #20 H61 #17 2.516 0.037 0.164 -0.127 0.000 2.970 0.022
H72 #20 H62 #18 2.487 0.050 0.187 -0.137 0.000 2.970 0.022
H81 #21 N5 #5 3.841 -0.025 0.011 -0.036 0.000 3.563 0.030
H81 #21 C6 #6 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H81 #21 C9_ #10 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H81 #21 H71 #19 2.437 0.080 0.236 -0.156 0.000 2.970 0.022
H81 #21 H72 #20 2.532 0.030 0.152 -0.122 0.000 2.970 0.022
H82 #22 N5 #5 3.337 -0.023 0.068 -0.091 0.000 3.563 0.030
H82 #22 C6 #6 2.842 0.207 0.467 -0.260 0.000 3.599 0.028
H82 #22 C9_ #10 2.827 0.226 0.495 -0.269 0.000 3.599 0.028
H82 #22 H62 #18 2.700 -0.009 0.071 -0.080 0.000 2.970 0.022
H82 #22 H71 #19 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #22 H72 #20 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H91 #23 N1 #1 2.731 0.344 0.677 -0.333 0.000 3.563 0.030
H91 #23 C2 #2 3.127 0.082 0.254 -0.172 0.000 3.793 0.025
H91 #23 C3 #3 3.322 0.010 0.126 -0.116 0.000 3.793 0.025
H91 #23 C4 #4 3.109 0.035 0.186 -0.151 0.000 3.633 0.027
H91 #23 N5 #5 2.743 0.324 0.648 -0.324 0.000 3.563 0.030
H91 #23 C6 #6 3.369 -0.022 0.065 -0.086 0.000 3.599 0.028
H91 #23 C7 #7 2.855 0.192 0.444 -0.252 0.000 3.599 0.028
H91 #23 C18 #15 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028
H91 #23 H71 #19 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022
H91 #23 H81 #21 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H91 #23 H82 #22 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H92 #24 N1 #1 2.760 0.296 0.608 -0.312 0.000 3.563 0.030
H92 #24 C2 #2 3.769 -0.025 0.027 -0.051 0.000 3.793 0.025
H92 #24 N5 #5 3.396 -0.027 0.055 -0.081 0.000 3.563 0.030
H92 #24 C7 #7 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H92 #24 C18 #15 2.868 0.178 0.423 -0.245 0.000 3.599 0.028
H92 #24 H81 #21 2.521 0.035 0.161 -0.125 0.000 2.970 0.022
H92 #24 H82 #22 2.438 0.079 0.234 -0.155 0.000 2.970 0.022
H92_ #25 C2 #2 3.294 0.017 0.140 -0.123 0.000 3.793 0.025
H92_ #25 C3 #3 3.813 -0.025 0.023 -0.047 0.000 3.793 0.025
H92_ #25 C4 #4 3.312 -0.013 0.088 -0.100 0.000 3.633 0.027
H92_ #25 C6 #6 2.624 0.624 1.057 -0.433 0.000 3.599 0.028
H92_ #25 C7 #7 3.245 -0.008 0.102 -0.110 0.000 3.599 0.028
H92_ #25 C8 #8 2.767 0.312 0.621 -0.309 0.000 3.599 0.028
H92_ #25 C18 #15 2.658 0.532 0.931 -0.399 0.000 3.599 0.028
H92_ #25 H62 #18 2.382 0.123 0.304 -0.181 0.000 2.970 0.022
H92_ #25 H82 #22 2.627 0.003 0.099 -0.096 0.000 2.970 0.022
H92_ #25 H91 #23 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H92_ #25 H92 #24 2.514 0.038 0.165 -0.127 0.000 2.970 0.022
H131 #26 C3 #3 3.350 -0.031 0.038 -0.069 0.781 3.403 0.031
H131 #26 O12 #12 2.478 -0.019 0.016 -0.035 -20.777 2.443 0.019
H132 #27 C3 #3 2.593 0.395 0.760 -0.365 1.004 3.403 0.031
H132 #27 C4 #4 2.548 0.339 0.688 -0.349 29.111 3.299 0.033
H132 #27 O17 #14 1.893 0.188 0.387 -0.199 -36.048 2.443 0.019
H181 #28 C2 #2 3.373 0.000 0.106 -0.106 0.000 3.793 0.025
H181 #28 C9 #9 3.261 -0.011 0.096 -0.107 0.000 3.599 0.028
H181 #28 C9_ #10 2.606 0.676 1.128 -0.452 0.000 3.599 0.028
H181 #28 H92 #24 2.858 -0.020 0.035 -0.055 0.000 2.970 0.022
H181 #28 H92_ #25 2.327 0.180 0.390 -0.210 0.000 2.970 0.022
H182 #29 C2 #2 2.901 0.294 0.573 -0.279 0.000 3.793 0.025
H182 #29 C9 #9 3.106 0.025 0.172 -0.146 0.000 3.599 0.028
H182 #29 C9_ #10 2.982 0.084 0.275 -0.191 0.000 3.599 0.028
H182 #29 H2 #16 2.870 -0.021 0.033 -0.054 0.000 2.970 0.022
H182 #29 H92 #24 2.589 0.012 0.118 -0.106 0.000 2.970 0.022
H183 #30 C2 #2 2.699 0.726 1.170 -0.443 0.000 3.793 0.025
H183 #30 C3 #3 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025
H183 #30 C9_ #10 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
H183 #30 H2 #16 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-METHYL-2-DIMETHYLAMINOBENZOXAZOLIUM IODIDE MONOHYDRATE 981051409
New Structure Name/Conformational Index: DECRIM
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 10 9
EXOCYCLIC MULT BOND 5 6
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR N1 #2 NIM+ N3 #3 NCN+ C1 #4 CIM+
C2 #5 C5A C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 C5B C8 #11 CR C10 #12 CR
C11 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC
H101 #17 HC H102 #18 HC H112 #19 HC H1 #20 HC
H2 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 N1 #2 81 N3 #3 55 C1 #4 80
C2 #5 63 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 64 C8 #11 1 C10 #12 1
C11 #13 1 H3 #14 5 H4 #15 5 H5 #16 5
H101 #17 5 H102 #18 5 H112 #19 5 H1 #20 5
H2 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.500 N3 #3 0.500 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C10 #12 0.000
C11 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H101 #17 0.000 H102 #18 0.000 H112 #19 0.000 H1 #20 0.000
H2 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.333 N1 #2 -0.747 N3 #3 -0.811 C1 #4 0.925
C2 #5 0.140 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150
C6 #9 -0.150 C7 #10 0.333 C8 #11 0.514 C10 #12 0.489
C11 #13 0.489 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H101 #17 0.000 H102 #18 0.000 H112 #19 0.000 H1 #20 0.150
H2 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -36.93865
Bond Stretching 1.49783
Angle Bending 5.76574
Out-of-Plane Bending 0.03343
Stretch-Bend -0.26790
Bond Torsion
Rotatable Bonds 0.69693
Ring Bonds 0.25538
Total Torsion 0.95231
Nonbonded
vdW Repulsion 45.54419
vdW Attraction -24.12331
Net vdW 21.42088
Electrostatic -66.34094
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 59 80 0 1.344 1.332 0.012 0.073 7.064
O1 #1 C2 #5 59 63 0 1.364 1.360 0.004 0.007 5.787
N1 #2 C1 #4 81 80 0 1.340 1.335 0.005 0.016 8.237
N1 #2 C7 #10 81 64 0 1.383 1.381 0.002 0.002 5.824
N1 #2 C8 #11 81 1 0 1.442 1.441 0.001 0.001 4.512
N3 #3 C1 #4 55 80 0 1.332 1.324 0.008 0.031 7.500
N3 #3 C10 #12 55 1 0 1.461 1.454 0.007 0.017 4.646
N3 #3 C11 #13 55 1 0 1.477 1.454 0.023 0.164 4.646
C2 #5 C3 #6 63 37 0 1.387 1.372 0.015 0.101 6.095
C2 #5 C7 #10 63 64 0 1.381 1.377 0.004 0.006 7.118
C3 #6 C4 #7 37 37 0 1.400 1.374 0.026 0.258 5.573
C3 #6 H3 #14 37 5 0 1.084 1.084 0.000 0.000 5.306
C4 #7 C5 #8 37 37 0 1.402 1.374 0.028 0.304 5.573
C4 #7 H4 #15 37 5 0 1.091 1.084 0.007 0.016 5.306
C5 #8 C6 #9 37 37 0 1.405 1.374 0.031 0.360 5.573
C5 #8 H5 #16 37 5 0 1.090 1.084 0.006 0.015 5.306
C6 #9 C7 #10 37 64 0 1.396 1.379 0.017 0.124 6.161
C6 #9 H1 #20 37 5 0 1.084 1.084 0.000 0.000 5.306
C8 #11 H8 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #11 H9 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766
C8 #11 H10 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H101 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #12 H102 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H2 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #13 H112 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #13 H6 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #13 H7 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.4978
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 80 59 63 0 106.946 105.341 1.605 0.089 1.599
C1 N1 #2 C7 80 81 64 0 106.981 113.176 -6.195 1.003 1.143
C1 N1 #2 C8 80 81 1 0 130.592 126.324 4.268 0.347 0.895
C7 N1 #2 C8 64 81 1 0 122.383 119.970 2.413 0.123 0.978
C1 N3 #3 C10 80 55 1 0 123.667 121.082 2.585 0.140 0.972
C1 N3 #3 C11 80 55 1 0 118.549 121.082 -2.533 0.139 0.972
C10 N3 #3 C11 1 55 1 0 117.605 119.946 -2.341 0.116 0.951
O1 C1 #4 N1 59 80 81 0 110.814 112.030 -1.216 0.047 1.439
O1 C1 #4 N3 59 80 55 0 117.833 120.263 -2.430 0.165 1.254
N1 C1 #4 N3 81 80 55 0 131.348 127.612 3.736 0.295 0.991
O1 C2 #5 C3 59 63 37 0 127.248 124.836 2.412 0.131 1.041
O1 C2 #5 C7 59 63 64 0 108.265 110.108 -1.843 0.078 1.035
C3 C2 #5 C7 37 63 64 0 124.486 122.881 1.605 0.038 0.679
C2 C3 #6 C4 63 37 37 0 115.374 111.243 4.131 0.174 0.478
C2 C3 #6 H3 63 37 5 0 122.420 121.238 1.182 0.021 0.702
C4 C3 #6 H3 37 37 5 0 122.206 120.571 1.635 0.033 0.563
C3 C4 #7 C5 37 37 37 0 121.512 119.977 1.535 0.034 0.669
C3 C4 #7 H4 37 37 5 0 119.244 120.571 -1.327 0.022 0.563
C5 C4 #7 H4 37 37 5 0 119.243 120.571 -1.328 0.022 0.563
C4 C5 #8 C6 37 37 37 0 121.465 119.977 1.488 0.032 0.669
C4 C5 #8 H5 37 37 5 0 119.117 120.571 -1.454 0.026 0.563
C6 C5 #8 H5 37 37 5 0 119.418 120.571 -1.153 0.017 0.563
C5 C6 #9 C7 37 37 64 0 117.043 112.567 4.476 0.180 0.423
C5 C6 #9 H1 37 37 5 0 119.867 120.571 -0.704 0.006 0.563
C7 C6 #9 H1 64 37 5 0 123.089 121.446 1.643 0.031 0.523
N1 C7 #10 C2 81 64 63 0 106.880 110.895 -4.015 0.423 1.164
N1 C7 #10 C6 81 64 37 0 132.999 124.856 8.143 1.257 0.917
C2 C7 #10 C6 63 64 37 0 120.120 117.966 2.154 0.091 0.906
N1 C8 #11 H8 81 1 5 0 111.628 107.870 3.758 0.217 0.721
N1 C8 #11 H9 81 1 5 0 109.651 107.870 1.781 0.049 0.721
N1 C8 #11 H10 81 1 5 0 109.223 107.870 1.353 0.029 0.721
H8 C8 #11 H9 5 1 5 0 107.117 108.836 -1.719 0.034 0.516
H8 C8 #11 H10 5 1 5 0 109.091 108.836 0.255 0.001 0.516
H9 C8 #11 H10 5 1 5 0 110.109 108.836 1.273 0.018 0.516
N3 C10 #12 H101 55 1 5 0 110.476 108.507 1.969 0.072 0.861
N3 C10 #12 H102 55 1 5 0 109.498 108.507 0.991 0.018 0.861
N3 C10 #12 H2 55 1 5 0 110.166 108.507 1.659 0.051 0.861
H101 C10 #12 H102 5 1 5 0 108.643 108.836 -0.193 0.000 0.516
H101 C10 #12 H2 5 1 5 0 107.409 108.836 -1.427 0.023 0.516
H102 C10 #12 H2 5 1 5 0 110.618 108.836 1.782 0.035 0.516
N3 C11 #13 H112 55 1 5 0 109.224 108.507 0.717 0.010 0.861
N3 C11 #13 H6 55 1 5 0 110.364 108.507 1.857 0.064 0.861
N3 C11 #13 H7 55 1 5 0 109.841 108.507 1.334 0.033 0.861
H112 C11 #13 H6 5 1 5 0 109.263 108.836 0.427 0.002 0.516
H112 C11 #13 H7 5 1 5 0 110.159 108.836 1.323 0.020 0.516
H6 C11 #13 H7 5 1 5 0 107.975 108.836 -0.861 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 5.7657
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 80 59 63 0 106.946 1.605 0.012 0.015 0.300
C2 O1 #1 C1 63 59 80 0 106.946 1.605 0.004 0.005 0.300
C1 N1 #2 C7 80 81 64 0 106.981 -6.195 0.005 -0.024 0.300
C7 N1 #2 C1 64 81 80 0 106.981 -6.195 0.002 -0.009 0.300
C1 N1 #2 C8 80 81 1 0 130.592 4.268 0.005 0.017 0.300
C8 N1 #2 C1 1 81 80 0 130.592 4.268 0.001 0.004 0.300
C7 N1 #2 C8 64 81 1 0 122.383 2.413 0.002 0.004 0.300
C8 N1 #2 C7 1 81 64 0 122.383 2.413 0.001 0.002 0.300
C1 N3 #3 C10 80 55 1 0 123.667 2.585 0.008 0.015 0.300
C10 N3 #3 C1 1 55 80 0 123.667 2.585 0.007 0.014 0.300
C1 N3 #3 C11 80 55 1 0 118.549 -2.533 0.008 -0.015 0.300
C11 N3 #3 C1 1 55 80 0 118.549 -2.533 0.023 -0.043 0.300
C10 N3 #3 C11 1 55 1 0 117.605 -2.341 0.007 -0.013 0.300
C11 N3 #3 C10 1 55 1 0 117.605 -2.341 0.023 -0.040 0.300
O1 C1 #4 N1 59 80 81 0 110.814 -1.216 0.012 -0.011 0.300
N1 C1 #4 O1 81 80 59 0 110.814 -1.216 0.005 -0.005 0.300
O1 C1 #4 N3 59 80 55 0 117.833 -2.430 0.012 -0.022 0.300
N3 C1 #4 O1 55 80 59 0 117.833 -2.430 0.008 -0.014 0.300
N1 C1 #4 N3 81 80 55 0 131.348 3.736 0.005 0.015 0.300
N3 C1 #4 N1 55 80 81 0 131.348 3.736 0.008 0.022 0.300
O1 C2 #5 C3 59 63 37 0 127.248 2.412 0.004 0.007 0.300
C3 C2 #5 O1 37 63 59 0 127.248 2.412 0.015 0.028 0.300
O1 C2 #5 C7 59 63 64 0 108.265 -1.843 0.004 -0.016 0.852
C7 C2 #5 O1 64 63 59 0 108.265 -1.843 0.004 -0.005 0.332
C3 C2 #5 C7 37 63 64 0 124.486 1.605 0.015 -0.003 -0.045
C7 C2 #5 C3 64 63 37 0 124.486 1.605 0.004 0.007 0.497
C2 C3 #6 C4 63 37 37 0 115.374 4.131 0.015 -0.034 -0.215
C4 C3 #6 C2 37 37 63 0 115.374 4.131 0.026 -0.047 -0.173
C2 C3 #6 H3 63 37 5 0 122.420 1.182 0.015 0.020 0.434
H3 C3 #6 C2 5 37 63 0 122.420 1.182 0.000 0.000 0.216
C4 C3 #6 H3 37 37 5 0 122.206 1.635 0.026 0.027 0.250
H3 C3 #6 C4 5 37 37 0 122.206 1.635 0.000 0.000 0.279
C3 C4 #7 C5 37 37 37 0 121.512 1.535 0.026 -0.041 -0.411
C5 C4 #7 C3 37 37 37 0 121.512 1.535 0.028 -0.045 -0.411
C3 C4 #7 H4 37 37 5 0 119.244 -1.327 0.026 -0.022 0.250
H4 C4 #7 C3 5 37 37 0 119.244 -1.327 0.007 -0.006 0.279
C5 C4 #7 H4 37 37 5 0 119.243 -1.328 0.028 -0.024 0.250
H4 C4 #7 C5 5 37 37 0 119.243 -1.328 0.007 -0.006 0.279
C4 C5 #8 C6 37 37 37 0 121.465 1.488 0.028 -0.043 -0.411
C6 C5 #8 C4 37 37 37 0 121.465 1.488 0.031 -0.047 -0.411
C4 C5 #8 H5 37 37 5 0 119.117 -1.454 0.028 -0.026 0.250
H5 C5 #8 C4 5 37 37 0 119.117 -1.454 0.006 -0.006 0.279
C6 C5 #8 H5 37 37 5 0 119.418 -1.153 0.031 -0.022 0.250
H5 C5 #8 C6 5 37 37 0 119.418 -1.153 0.006 -0.005 0.279
C5 C6 #9 C7 37 37 64 0 117.043 4.476 0.031 -0.080 -0.229
C7 C6 #9 C5 64 37 37 0 117.043 4.476 0.017 -0.044 -0.229
C5 C6 #9 H1 37 37 5 0 119.867 -0.704 0.031 -0.014 0.250
H1 C6 #9 C5 5 37 37 0 119.867 -0.704 0.000 0.000 0.279
C7 C6 #9 H1 64 37 5 0 123.089 1.643 0.017 0.026 0.364
H1 C6 #9 C7 5 37 64 0 123.089 1.643 0.000 0.000 0.167
N1 C7 #10 C2 81 64 63 0 106.880 -4.015 0.002 -0.006 0.300
C2 C7 #10 N1 63 64 81 0 106.880 -4.015 0.004 -0.011 0.300
N1 C7 #10 C6 81 64 37 0 132.999 8.143 0.002 0.012 0.300
C6 C7 #10 N1 37 64 81 0 132.999 8.143 0.017 0.104 0.300
C2 C7 #10 C6 63 64 37 0 120.120 2.154 0.004 0.006 0.299
C6 C7 #10 C2 37 64 63 0 120.120 2.154 0.017 0.005 0.059
N1 C8 #11 H8 81 1 5 0 111.628 3.758 0.001 0.004 0.300
H8 C8 #11 N1 5 1 81 0 111.628 3.758 0.000 0.000 0.100
N1 C8 #11 H9 81 1 5 0 109.651 1.781 0.001 0.002 0.300
H9 C8 #11 N1 5 1 81 0 109.651 1.781 -0.001 0.000 0.100
N1 C8 #11 H10 81 1 5 0 109.223 1.353 0.001 0.001 0.300
H10 C8 #11 N1 5 1 81 0 109.223 1.353 0.000 0.000 0.100
H8 C8 #11 H9 5 1 5 0 107.117 -1.719 0.000 0.000 0.115
H9 C8 #11 H8 5 1 5 0 107.117 -1.719 -0.001 0.000 0.115
H8 C8 #11 H10 5 1 5 0 109.091 0.255 0.000 0.000 0.115
H10 C8 #11 H8 5 1 5 0 109.091 0.255 0.000 0.000 0.115
H9 C8 #11 H10 5 1 5 0 110.109 1.273 -0.001 0.000 0.115
H10 C8 #11 H9 5 1 5 0 110.109 1.273 0.000 0.000 0.115
N3 C10 #12 H101 55 1 5 0 110.476 1.969 0.007 0.014 0.397
H101 C10 #12 N3 5 1 55 0 110.476 1.969 0.002 0.000 0.030
N3 C10 #12 H102 55 1 5 0 109.498 0.991 0.007 0.007 0.397
H102 C10 #12 N3 5 1 55 0 109.498 0.991 0.000 0.000 0.030
N3 C10 #12 H2 55 1 5 0 110.166 1.659 0.007 0.012 0.397
H2 C10 #12 N3 5 1 55 0 110.166 1.659 0.000 0.000 0.030
H101 C10 #12 H102 5 1 5 0 108.643 -0.193 0.002 0.000 0.115
H102 C10 #12 H101 5 1 5 0 108.643 -0.193 0.000 0.000 0.115
H101 C10 #12 H2 5 1 5 0 107.409 -1.427 0.002 -0.001 0.115
H2 C10 #12 H101 5 1 5 0 107.409 -1.427 0.000 0.000 0.115
H102 C10 #12 H2 5 1 5 0 110.618 1.782 0.000 0.000 0.115
H2 C10 #12 H102 5 1 5 0 110.618 1.782 0.000 0.000 0.115
N3 C11 #13 H112 55 1 5 0 109.224 0.717 0.023 0.016 0.397
H112 C11 #13 N3 5 1 55 0 109.224 0.717 0.001 0.000 0.030
N3 C11 #13 H6 55 1 5 0 110.364 1.857 0.023 0.042 0.397
H6 C11 #13 N3 5 1 55 0 110.364 1.857 0.001 0.000 0.030
N3 C11 #13 H7 55 1 5 0 109.841 1.334 0.023 0.030 0.397
H7 C11 #13 N3 5 1 55 0 109.841 1.334 0.001 0.000 0.030
H112 C11 #13 H6 5 1 5 0 109.263 0.427 0.001 0.000 0.115
H6 C11 #13 H112 5 1 5 0 109.263 0.427 0.001 0.000 0.115
H112 C11 #13 H7 5 1 5 0 110.159 1.323 0.001 0.000 0.115
H7 C11 #13 H112 5 1 5 0 110.159 1.323 0.001 0.001 0.115
H6 C11 #13 H7 5 1 5 0 107.975 -0.861 0.001 0.000 0.115
H7 C11 #13 H6 5 1 5 0 107.975 -0.861 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2679
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C7 C8 #11 80 81 64 1 -1.843 0.002 0.025
C1 N1 C8 C7 #10 80 81 1 64 2.322 0.003 0.025
C7 N1 C8 C1 #4 64 81 1 80 -2.088 0.002 0.025
C1 N3 C10 C11 #13 80 55 1 1 4.381 0.008 0.020
C1 N3 C11 C10 #12 80 55 1 1 -4.151 0.008 0.020
C10 N3 C11 C1 #4 1 55 1 80 4.114 0.007 0.020
O1 C1 N1 N3 #3 59 80 81 55 0.580 0.001 0.080
O1 C1 N3 N1 #2 59 80 55 81 -0.613 0.001 0.080
N1 C1 N3 O1 #1 81 80 55 59 0.722 0.001 0.080
O1 C2 C3 C7 #10 59 63 37 64 -0.245 0.000 0.050
O1 C2 C7 C3 #6 59 63 64 37 0.205 0.000 0.050
C3 C2 C7 O1 #1 37 63 64 59 -0.236 0.000 0.050
C2 C3 C4 H3 #14 63 37 37 5 0.000 0.000 0.008
C2 C3 H3 C4 #7 63 37 5 37 0.000 0.000 0.008
C4 C3 H3 C2 #5 37 37 5 63 0.000 0.000 0.008
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H1 #20 37 37 64 5 -0.208 0.000 0.012
C5 C6 H1 C7 #10 37 37 5 64 0.213 0.000 0.012
C7 C6 H1 C5 #8 64 37 5 37 -0.221 0.000 0.012
N1 C7 C2 C6 #9 81 64 63 37 -0.363 0.000 0.040
N1 C7 C6 C2 #5 81 64 37 63 0.475 0.000 0.040
C2 C7 C6 N1 #2 63 64 37 81 -0.402 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0334
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 N1 #2 C7 59 80 81 64 0 -3.465 0.015 0.000 4.000 0.000
O1 C1 #4 N1 #2 C8 59 80 81 1 0 174.107 0.042 0.000 4.000 0.000
O1 C1 #4 N3 #3 C10 59 80 55 1 0 166.395 0.266 0.000 4.800 0.000
O1 C1 #4 N3 #3 C11 59 80 55 1 0 -8.616 0.108 0.000 4.800 0.000
O1 C2 #5 C3 #6 C4 59 63 37 37 0 179.890 0.000 0.000 7.000 0.000
O1 C2 #5 C3 #6 H3 59 63 37 5 0 -0.149 0.000 0.000 7.000 0.000
O1 C2 #5 C7 #10 N1 59 63 64 81 0 -0.332 0.000 0.000 7.000 0.000
O1 C2 #5 C7 #10 C6 59 63 64 37 0 -179.912 0.000 0.000 7.000 0.000
N1 C1 #4 O1 #1 C2 81 80 59 63 0 3.259 0.012 0.000 3.600 0.000
N1 C1 #4 N3 #3 C10 81 80 55 1 0 -12.789 0.235 0.000 4.800 0.000
N1 C1 #4 N3 #3 C11 81 80 55 1 0 172.201 0.088 0.000 4.800 0.000
N1 C7 #10 C2 #5 C3 81 64 63 37 0 179.418 0.001 0.000 7.000 0.000
N1 C7 #10 C6 #9 C5 81 64 37 37 0 -179.444 0.001 0.000 7.000 0.000
N1 C7 #10 C6 #9 H1 81 64 37 5 0 0.804 0.001 0.000 7.000 0.000
N3 C1 #4 O1 #1 C2 55 80 59 63 0 -176.085 0.017 0.000 3.600 0.000
N3 C1 #4 N1 #2 C7 55 80 81 64 0 175.762 0.022 0.000 4.000 0.000
N3 C1 #4 N1 #2 C8 55 80 81 1 0 -6.665 0.054 0.000 4.000 0.000
C1 O1 #1 C2 #5 C3 80 59 63 37 0 178.530 0.005 0.000 7.000 0.000
C1 O1 #1 C2 #5 C7 80 59 63 64 0 -1.728 0.006 0.000 7.000 0.000
C1 N1 #2 C7 #10 C2 80 81 64 63 0 2.271 0.009 0.000 6.000 0.000
C1 N1 #2 C7 #10 C6 80 81 64 37 0 -178.226 0.006 0.000 6.000 0.000
C1 N1 #2 C8 #11 H8 80 81 1 5 0 -157.121 0.000 0.000 0.000 0.000
C1 N1 #2 C8 #11 H9 80 81 1 5 0 -38.581 0.000 0.000 0.000 0.000
C1 N1 #2 C8 #11 H10 80 81 1 5 0 82.158 0.000 0.000 0.000 0.000
C1 N3 #3 C10 #12 H101 80 55 1 5 0 -158.550 0.000 0.000 0.000 0.000
C1 N3 #3 C10 #12 H102 80 55 1 5 0 81.833 0.000 0.000 0.000 0.000
C1 N3 #3 C10 #12 H2 80 55 1 5 0 -40.036 0.000 0.000 0.000 0.000
C1 N3 #3 C11 #13 H112 80 55 1 5 0 73.102 0.000 0.000 0.000 0.000
C1 N3 #3 C11 #13 H6 80 55 1 5 0 -166.758 0.000 0.000 0.000 0.000
C1 N3 #3 C11 #13 H7 80 55 1 5 0 -47.818 0.000 0.000 0.000 0.000
C2 C3 #6 C4 #7 C5 63 37 37 37 0 -0.065 0.000 0.000 7.000 0.000
C2 C3 #6 C4 #7 H4 63 37 37 5 0 179.931 0.000 0.000 7.000 0.000
C2 C7 #10 N1 #2 C8 63 64 81 1 0 -175.547 0.036 0.000 6.000 0.000
C2 C7 #10 C6 #9 C5 63 64 37 37 0 0.006 0.000 0.000 7.000 0.000
C2 C7 #10 C6 #9 H1 63 64 37 5 0 -179.746 0.000 0.000 7.000 0.000
C3 C2 #5 C7 #10 C6 37 63 64 37 0 -0.162 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 -0.078 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 H5 37 37 37 5 0 179.956 0.000 0.000 7.000 0.000
C4 C3 #6 C2 #5 C7 37 37 63 64 0 0.187 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 C7 37 37 37 64 0 0.107 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 H1 37 37 37 5 0 179.868 0.000 0.000 7.000 0.000
C5 C4 #7 C3 #6 H3 37 37 37 5 0 179.974 0.000 0.000 7.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 179.926 0.000 0.000 7.000 0.000
C6 C7 #10 N1 #2 C8 37 64 81 1 0 3.957 0.029 0.000 6.000 0.000
C7 N1 #2 C8 #11 H8 64 81 1 5 0 20.129 0.000 0.000 0.000 0.000
C7 N1 #2 C8 #11 H9 64 81 1 5 0 138.669 0.000 0.000 0.000 0.000
C7 N1 #2 C8 #11 H10 64 81 1 5 0 -100.592 0.000 0.000 0.000 0.000
C7 C2 #5 C3 #6 H3 64 63 37 5 0 -179.852 0.000 0.000 7.000 0.000
C7 C6 #9 C5 #8 H5 64 37 37 5 0 -179.927 0.000 0.000 7.000 0.000
C10 N3 #3 C11 #13 H112 1 55 1 5 0 -102.213 0.000 0.000 0.000 0.000
C10 N3 #3 C11 #13 H6 1 55 1 5 0 17.927 0.000 0.000 0.000 0.000
C10 N3 #3 C11 #13 H7 1 55 1 5 0 136.867 0.000 0.000 0.000 0.000
C11 N3 #3 C10 #12 H101 1 55 1 5 0 16.505 0.000 0.000 0.000 0.000
C11 N3 #3 C10 #12 H102 1 55 1 5 0 -103.112 0.000 0.000 0.000 0.000
C11 N3 #3 C10 #12 H2 1 55 1 5 0 135.018 0.000 0.000 0.000 0.000
H3 C3 #6 C4 #7 H4 5 37 37 5 0 -0.030 0.000 0.000 7.000 0.000
H4 C4 #7 C5 #8 H5 5 37 37 5 0 -0.041 0.000 0.000 7.000 0.000
H5 C5 #8 C6 #9 H1 5 37 37 5 0 -0.166 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.9523
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-44.223 21.421 45.544 -24.123 -66.341 0.697
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N3 #3 3.426 0.062 0.399 -0.338 -8.134 3.975 0.064
C3 #6 N1 #2 3.561 -0.010 0.253 -0.263 7.729 3.975 0.064
C3 #6 C1 #4 3.528 0.041 0.368 -0.327 -9.657 4.055 0.066
C4 #7 O1 #1 3.666 -0.047 0.140 -0.187 3.348 3.916 0.061
C4 #7 N1 #2 4.123 -0.061 0.040 -0.101 8.916 3.975 0.064
C4 #7 C1 #4 4.488 -0.050 0.018 -0.068 -10.153 4.055 0.066
C5 #8 O1 #1 4.076 -0.057 0.036 -0.094 4.020 3.916 0.061
C5 #8 N1 #2 3.740 -0.053 0.139 -0.191 7.363 3.975 0.064
C5 #8 C1 #4 4.505 -0.049 0.017 -0.066 -10.115 4.055 0.066
C5 #8 C2 #5 2.728 4.976 7.134 -2.157 -1.883 4.193 0.068
C6 #9 O1 #1 3.544 -0.022 0.212 -0.233 3.462 3.916 0.061
C6 #9 C1 #4 3.569 0.018 0.321 -0.303 -9.549 4.055 0.066
C6 #9 C3 #6 2.867 3.067 4.640 -1.574 1.921 4.193 0.068
C7 #10 N3 #3 3.503 0.015 0.308 -0.293 -18.931 3.975 0.064
C7 #10 C4 #7 2.772 4.285 6.235 -1.951 -4.408 4.193 0.068
C8 #11 O1 #1 3.621 -0.064 0.103 -0.166 -11.612 3.747 0.067
C8 #11 N3 #3 3.162 0.208 0.673 -0.465 -32.320 3.819 0.068
C8 #11 C2 #5 3.602 0.010 0.308 -0.297 4.908 4.075 0.067
C8 #11 C5 #8 4.496 -0.051 0.018 -0.070 -5.631 4.075 0.067
C8 #11 C6 #9 3.115 0.801 1.560 -0.759 -6.068 4.075 0.067
C10 #12 O1 #1 3.657 -0.065 0.091 -0.156 -10.952 3.747 0.067
C10 #12 N1 #2 3.044 0.431 1.025 -0.594 -29.430 3.819 0.068
C10 #12 C2 #5 4.623 -0.045 0.013 -0.058 4.870 4.075 0.067
C10 #12 C7 #10 4.352 -0.058 0.028 -0.086 12.295 4.075 0.067
C10 #12 C8 #11 3.117 0.482 1.100 -0.618 26.383 3.938 0.068
C11 #13 O1 #1 2.674 1.901 3.080 -1.178 -14.905 3.747 0.067
C11 #13 N1 #2 3.718 -0.067 0.096 -0.163 -24.169 3.819 0.068
C11 #13 C2 #5 4.027 -0.066 0.077 -0.144 5.582 4.075 0.067
C11 #13 C7 #10 4.529 -0.050 0.017 -0.066 11.820 4.075 0.067
H3 #14 O1 #1 2.799 0.050 0.253 -0.203 -4.366 3.280 0.036
H3 #14 C5 #8 3.437 -0.009 0.084 -0.094 -1.607 3.793 0.025
H3 #14 C6 #9 3.951 -0.023 0.015 -0.038 -1.867 3.793 0.025
H3 #14 C7 #10 3.432 -0.009 0.086 -0.094 3.573 3.793 0.025
H4 #15 C2 #5 3.354 0.003 0.113 -0.109 1.536 3.793 0.025
H4 #15 C6 #9 3.427 -0.008 0.087 -0.095 -1.612 3.793 0.025
H4 #15 C7 #10 3.862 -0.024 0.019 -0.044 4.240 3.793 0.025
H4 #15 H3 #14 2.511 0.039 0.168 -0.129 2.188 2.970 0.022
H5 #16 C2 #5 3.818 -0.024 0.023 -0.047 1.803 3.793 0.025
H5 #16 C3 #6 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H5 #16 C7 #10 3.383 -0.002 0.102 -0.104 3.624 3.793 0.025
H5 #16 H4 #15 2.466 0.062 0.207 -0.145 2.228 2.970 0.022
H101 #17 C1 #4 3.326 -0.022 0.068 -0.090 0.000 3.563 0.029
H101 #17 C11 #13 2.566 0.810 1.310 -0.500 0.000 3.599 0.028
H102 #18 N1 #2 3.267 -0.030 0.056 -0.087 0.000 3.409 0.033
H102 #18 C1 #4 2.922 0.107 0.316 -0.209 0.000 3.563 0.029
H102 #18 C8 #11 3.025 0.060 0.234 -0.174 0.000 3.599 0.028
H102 #18 C11 #13 3.112 0.023 0.168 -0.145 0.000 3.599 0.028
H112 #19 O1 #1 2.760 0.075 0.298 -0.222 0.000 3.280 0.036
H112 #19 C1 #4 2.802 0.227 0.501 -0.274 0.000 3.563 0.029
H112 #19 C10 #12 3.103 0.027 0.174 -0.147 0.000 3.599 0.028
H112 #19 H101 #17 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022
H1 #20 N1 #2 2.933 0.034 0.208 -0.175 -9.355 3.409 0.033
H1 #20 C2 #5 3.407 -0.005 0.094 -0.099 1.513 3.793 0.025
H1 #20 C3 #6 3.951 -0.023 0.015 -0.038 -1.867 3.793 0.025
H1 #20 C4 #7 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025
H1 #20 C8 #11 2.975 0.089 0.282 -0.193 8.464 3.599 0.028
H1 #20 H5 #16 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H2 #21 N1 #2 2.901 0.049 0.237 -0.187 0.000 3.409 0.033
H2 #21 C1 #4 2.679 0.434 0.798 -0.365 0.000 3.563 0.029
H2 #21 C8 #11 2.753 0.334 0.653 -0.319 0.000 3.599 0.028
H2 #21 C11 #13 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028
H6 #22 C1 #4 3.313 -0.021 0.072 -0.093 0.000 3.563 0.029
H6 #22 C10 #12 2.574 0.782 1.272 -0.490 0.000 3.599 0.028
H6 #22 H101 #17 2.235 0.320 0.592 -0.272 0.000 2.970 0.022
H6 #22 H102 #18 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022
H7 #23 O1 #1 2.547 0.346 0.719 -0.373 0.000 3.280 0.036
H7 #23 C1 #4 2.643 0.517 0.915 -0.398 0.000 3.563 0.029
H7 #23 C2 #5 3.851 -0.024 0.020 -0.044 0.000 3.793 0.025
H7 #23 C10 #12 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028
H8 #24 C1 #4 3.370 -0.025 0.058 -0.083 0.000 3.563 0.029
H8 #24 C2 #5 3.923 -0.023 0.016 -0.039 0.000 3.793 0.025
H8 #24 C6 #9 2.760 0.559 0.942 -0.384 0.000 3.793 0.025
H8 #24 C7 #10 2.618 1.009 1.547 -0.538 0.000 3.793 0.025
H8 #24 H1 #20 2.313 0.198 0.416 -0.218 0.000 2.970 0.022
H9 #25 N3 #3 3.026 0.001 0.144 -0.142 0.000 3.409 0.033
H9 #25 C1 #4 2.766 0.278 0.575 -0.297 0.000 3.563 0.029
H9 #25 C6 #9 4.028 -0.022 0.011 -0.033 0.000 3.793 0.025
H9 #25 C7 #10 3.276 0.022 0.149 -0.128 0.000 3.793 0.025
H9 #25 C10 #12 2.742 0.353 0.680 -0.327 0.000 3.599 0.028
H9 #25 H102 #18 2.294 0.224 0.454 -0.230 0.000 2.970 0.022
H9 #25 H2 #21 2.652 -0.002 0.088 -0.090 0.000 2.970 0.022
H10 #26 N3 #3 3.440 -0.033 0.029 -0.062 0.000 3.409 0.033
H10 #26 C1 #4 2.994 0.062 0.240 -0.178 0.000 3.563 0.029
H10 #26 C6 #9 3.609 -0.022 0.046 -0.068 0.000 3.793 0.025
H10 #26 C7 #10 3.056 0.129 0.329 -0.200 0.000 3.793 0.025
H10 #26 C10 #12 3.098 0.028 0.177 -0.149 0.000 3.599 0.028
H10 #26 H2 #21 2.377 0.127 0.311 -0.183 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,5,7-TRICHLORO-3-METHYL-3H-INDOL-2-ONE 981051409
New Structure Name/Conformational Index: DEDCIY
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 9 8
EXOCYCLIC MULT BOND 10 11
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 O=CN
N1 #5 NC=O C1 #6 CB C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 C=ON
C8 #13 CR C9 #14 CR H2 #15 HC H6 #16 HC
H1 #17 HNCO H91 #18 HC H92 #19 HC H93 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 7
N1 #5 10 C1 #6 37 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 3
C8 #13 1 C9 #14 1 H2 #15 5 H6 #16 5
H1 #17 28 H91 #18 5 H92 #19 5 H93 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000
N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 H2 #15 0.000 H6 #16 0.000
H1 #17 0.000 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.177 CL2 #2 -0.177 CL3 #3 -0.290 O1 #4 -0.570
N1 #5 -0.547 C1 #6 0.177 C2 #7 -0.150 C3 #8 0.177
C4 #9 0.117 C5 #10 -0.143 C6 #11 -0.150 C7 #12 0.569
C8 #13 0.494 C9 #14 0.000 H2 #15 0.150 H6 #16 0.150
H1 #17 0.370 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.76262
Bond Stretching 2.46977
Angle Bending 13.56077
Out-of-Plane Bending 0.00332
Stretch-Bend -0.76590
Bond Torsion
Rotatable Bonds -0.18642
Ring Bonds 5.51779
Total Torsion 5.33137
Nonbonded
vdW Repulsion 39.45395
vdW Attraction -23.29604
Net vdW 16.15791
Electrostatic 6.00537
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #6 12 37 0 1.722 1.721 0.001 0.000 3.378
CL2 #2 C3 #8 12 37 0 1.717 1.721 -0.004 0.003 3.378
CL3 #3 C8 #13 12 1 0 1.782 1.773 0.009 0.017 2.974
O1 #4 C7 #12 7 3 0 1.221 1.222 -0.001 0.002 12.950
N1 #5 C4 #9 10 37 0 1.390 1.395 -0.005 0.009 5.482
N1 #5 C7 #12 10 3 0 1.392 1.369 0.023 0.216 5.829
N1 #5 H1 #17 10 28 0 1.012 1.015 -0.003 0.006 6.663
C1 #6 C2 #7 37 37 0 1.405 1.374 0.031 0.359 5.573
C1 #6 C6 #11 37 37 0 1.399 1.374 0.025 0.239 5.573
C2 #7 C3 #8 37 37 0 1.395 1.374 0.021 0.166 5.573
C2 #7 H2 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C3 #8 C4 #9 37 37 0 1.385 1.374 0.011 0.044 5.573
C4 #9 C5 #10 37 37 0 1.397 1.374 0.023 0.197 5.573
C5 #10 C6 #11 37 37 0 1.387 1.374 0.013 0.068 5.573
C5 #10 C8 #13 37 1 0 1.509 1.486 0.023 0.179 4.957
C6 #11 H6 #16 37 5 0 1.087 1.084 0.003 0.002 5.306
C7 #12 C8 #13 3 1 0 1.550 1.492 0.058 0.901 4.190
C8 #13 C9 #14 1 1 0 1.521 1.508 0.013 0.047 4.258
C9 #14 H91 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #14 H92 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #14 H93 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 2.4698
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 N1 #5 C7 37 10 3 0 111.663 118.596 -6.933 1.130 1.023
C4 N1 #5 H1 37 10 28 0 125.135 118.227 6.908 0.625 0.628
C7 N1 #5 H1 3 10 28 0 123.200 120.277 2.923 0.105 0.575
CL1 C1 #6 C2 12 37 37 0 119.283 118.495 0.788 0.013 0.950
CL1 C1 #6 C6 12 37 37 0 119.267 118.495 0.772 0.012 0.950
C2 C1 #6 C6 37 37 37 0 121.450 119.977 1.473 0.032 0.669
C1 C2 #7 C3 37 37 37 0 119.952 119.977 -0.025 0.000 0.669
C1 C2 #7 H2 37 37 5 0 119.926 120.571 -0.645 0.005 0.563
C3 C2 #7 H2 37 37 5 0 120.123 120.571 -0.448 0.002 0.563
CL2 C3 #8 C2 12 37 37 0 120.337 118.495 1.842 0.070 0.950
CL2 C3 #8 C4 12 37 37 0 121.480 118.495 2.985 0.182 0.950
C2 C3 #8 C4 37 37 37 0 118.182 119.977 -1.795 0.048 0.669
N1 C4 #9 C3 10 37 37 0 128.207 117.918 10.289 2.208 1.025
N1 C4 #9 C5 10 37 37 0 109.738 117.918 -8.180 1.589 1.025
C3 C4 #9 C5 37 37 37 0 122.054 119.977 2.077 0.062 0.669
C4 C5 #10 C6 37 37 37 0 120.288 119.977 0.311 0.001 0.669
C4 C5 #10 C8 37 37 1 0 109.414 120.419 -11.005 2.296 0.803
C6 C5 #10 C8 37 37 1 0 130.298 120.419 9.879 1.599 0.803
C1 C6 #11 C5 37 37 37 0 118.074 119.977 -1.903 0.054 0.669
C1 C6 #11 H6 37 37 5 0 120.850 120.571 0.279 0.001 0.563
C5 C6 #11 H6 37 37 5 0 121.073 120.571 0.502 0.003 0.563
O1 C7 #12 N1 7 3 10 0 124.882 127.152 -2.270 0.104 0.907
O1 C7 #12 C8 7 3 1 0 127.872 124.410 3.462 0.240 0.938
N1 C7 #12 C8 10 3 1 0 107.243 112.735 -5.492 0.676 0.984
CL3 C8 #13 C5 12 1 37 0 109.975 109.030 0.945 0.021 1.076
CL3 C8 #13 C7 12 1 3 0 108.362 106.064 2.298 0.129 1.136
CL3 C8 #13 C9 12 1 1 0 111.084 108.679 2.405 0.132 1.056
C5 C8 #13 C7 37 1 3 0 101.926 109.833 -7.907 1.462 1.011
C5 C8 #13 C9 37 1 1 0 113.807 108.617 5.190 0.430 0.756
C7 C8 #13 C9 3 1 1 0 111.228 107.517 3.711 0.229 0.777
C8 C9 #14 H91 1 1 5 0 111.303 110.549 0.754 0.008 0.636
C8 C9 #14 H92 1 1 5 0 111.138 110.549 0.589 0.005 0.636
C8 C9 #14 H93 1 1 5 0 111.702 110.549 1.153 0.018 0.636
H91 C9 #14 H92 5 1 5 0 107.019 108.836 -1.817 0.038 0.516
H91 C9 #14 H93 5 1 5 0 108.042 108.836 -0.794 0.007 0.516
H92 C9 #14 H93 5 1 5 0 107.420 108.836 -1.416 0.023 0.516
TOTAL ANGLE STRAIN ENERGY = 13.5608
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 N1 #5 C7 37 10 3 0 111.663 -6.933 -0.005 0.024 0.300
C7 N1 #5 C4 3 10 37 0 111.663 -6.933 0.023 -0.121 0.300
C4 N1 #5 H1 37 10 28 0 125.135 6.908 -0.005 -0.024 0.300
H1 N1 #5 C4 28 10 37 0 125.135 6.908 -0.003 -0.006 0.100
C7 N1 #5 H1 3 10 28 0 123.200 2.923 0.023 0.023 0.137
H1 N1 #5 C7 28 10 3 0 123.200 2.923 -0.003 -0.002 0.066
CL1 C1 #6 C2 12 37 37 0 119.283 0.788 0.001 0.001 0.500
C2 C1 #6 CL1 37 37 12 0 119.283 0.788 0.031 0.018 0.300
CL1 C1 #6 C6 12 37 37 0 119.267 0.772 0.001 0.001 0.500
C6 C1 #6 CL1 37 37 12 0 119.267 0.772 0.025 0.015 0.300
C2 C1 #6 C6 37 37 37 0 121.450 1.473 0.031 -0.047 -0.411
C6 C1 #6 C2 37 37 37 0 121.450 1.473 0.025 -0.038 -0.411
C1 C2 #7 C3 37 37 37 0 119.952 -0.025 0.031 0.001 -0.411
C3 C2 #7 C1 37 37 37 0 119.952 -0.025 0.021 0.001 -0.411
C1 C2 #7 H2 37 37 5 0 119.926 -0.645 0.031 -0.012 0.250
H2 C2 #7 C1 5 37 37 0 119.926 -0.645 0.003 -0.001 0.279
C3 C2 #7 H2 37 37 5 0 120.123 -0.448 0.021 -0.006 0.250
H2 C2 #7 C3 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279
CL2 C3 #8 C2 12 37 37 0 120.337 1.842 -0.004 -0.008 0.500
C2 C3 #8 CL2 37 37 12 0 120.337 1.842 0.021 0.029 0.300
CL2 C3 #8 C4 12 37 37 0 121.480 2.985 -0.004 -0.014 0.500
C4 C3 #8 CL2 37 37 12 0 121.480 2.985 0.011 0.024 0.300
C2 C3 #8 C4 37 37 37 0 118.182 -1.795 0.021 0.039 -0.411
C4 C3 #8 C2 37 37 37 0 118.182 -1.795 0.011 0.020 -0.411
N1 C4 #9 C3 10 37 37 0 128.207 10.289 -0.005 -0.036 0.300
C3 C4 #9 N1 37 37 10 0 128.207 10.289 0.011 0.082 0.300
N1 C4 #9 C5 10 37 37 0 109.738 -8.180 -0.005 0.029 0.300
C5 C4 #9 N1 37 37 10 0 109.738 -8.180 0.023 -0.140 0.300
C3 C4 #9 C5 37 37 37 0 122.054 2.077 0.011 -0.023 -0.411
C5 C4 #9 C3 37 37 37 0 122.054 2.077 0.023 -0.049 -0.411
C4 C5 #10 C6 37 37 37 0 120.288 0.311 0.023 -0.007 -0.411
C6 C5 #10 C4 37 37 37 0 120.288 0.311 0.013 -0.004 -0.411
C4 C5 #10 C8 37 37 1 0 109.414 -11.005 0.023 -0.195 0.311
C8 C5 #10 C4 1 37 37 0 109.414 -11.005 0.023 -0.307 0.485
C6 C5 #10 C8 37 37 1 0 130.298 9.879 0.013 0.102 0.311
C8 C5 #10 C6 1 37 37 0 130.298 9.879 0.023 0.276 0.485
C1 C6 #11 C5 37 37 37 0 118.074 -1.903 0.025 0.049 -0.411
C5 C6 #11 C1 37 37 37 0 118.074 -1.903 0.013 0.026 -0.411
C1 C6 #11 H6 37 37 5 0 120.850 0.279 0.025 0.004 0.250
H6 C6 #11 C1 5 37 37 0 120.850 0.279 0.003 0.000 0.279
C5 C6 #11 H6 37 37 5 0 121.073 0.502 0.013 0.004 0.250
H6 C6 #11 C5 5 37 37 0 121.073 0.502 0.003 0.001 0.279
O1 C7 #12 N1 7 3 10 0 124.882 -2.270 -0.001 0.006 0.771
N1 C7 #12 O1 10 3 7 0 124.882 -2.270 0.023 -0.047 0.353
O1 C7 #12 C8 7 3 1 0 127.872 3.462 -0.001 -0.011 0.856
C8 C7 #12 O1 1 3 7 0 127.872 3.462 0.058 0.078 0.154
N1 C7 #12 C8 10 3 1 0 107.243 -5.492 0.023 -0.235 0.732
C8 C7 #12 N1 1 3 10 0 107.243 -5.492 0.058 -0.178 0.223
CL3 C8 #13 C5 12 1 37 0 109.975 0.945 0.009 0.011 0.500
C5 C8 #13 CL3 37 1 12 0 109.975 0.945 0.023 0.016 0.300
CL3 C8 #13 C7 12 1 3 0 108.362 2.298 0.009 0.026 0.500
C7 C8 #13 CL3 3 1 12 0 108.362 2.298 0.058 0.100 0.300
CL3 C8 #13 C9 12 1 1 0 111.084 2.405 0.009 0.021 0.386
C9 C8 #13 CL3 1 1 12 0 111.084 2.405 0.013 0.013 0.176
C5 C8 #13 C7 37 1 3 0 101.926 -7.907 0.023 -0.137 0.300
C7 C8 #13 C5 3 1 37 0 101.926 -7.907 0.058 -0.345 0.300
C5 C8 #13 C9 37 1 1 0 113.807 5.190 0.023 0.078 0.260
C9 C8 #13 C5 1 1 37 0 113.807 5.190 0.013 0.025 0.152
C7 C8 #13 C9 3 1 1 0 111.228 3.711 0.058 0.050 0.092
C9 C8 #13 C7 1 1 3 0 111.228 3.711 0.013 0.025 0.211
C8 C9 #14 H91 1 1 5 0 111.303 0.754 0.013 0.005 0.227
H91 C9 #14 C8 5 1 1 0 111.303 0.754 0.003 0.000 0.070
C8 C9 #14 H92 1 1 5 0 111.138 0.589 0.013 0.004 0.227
H92 C9 #14 C8 5 1 1 0 111.138 0.589 0.004 0.000 0.070
C8 C9 #14 H93 1 1 5 0 111.702 1.153 0.013 0.008 0.227
H93 C9 #14 C8 5 1 1 0 111.702 1.153 0.003 0.001 0.070
H91 C9 #14 H92 5 1 5 0 107.019 -1.817 0.003 -0.002 0.115
H92 C9 #14 H91 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115
H91 C9 #14 H93 5 1 5 0 108.042 -0.794 0.003 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 108.042 -0.794 0.003 -0.001 0.115
H92 C9 #14 H93 5 1 5 0 107.420 -1.416 0.004 -0.002 0.115
H93 C9 #14 H92 5 1 5 0 107.420 -1.416 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7659
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C7 H1 #17 37 10 3 28 -0.434 0.000 -0.020
C4 N1 H1 C7 #12 37 10 28 3 0.493 0.000 -0.020
C7 N1 H1 C4 #9 3 10 28 37 -0.482 0.000 -0.020
CL1 C1 C2 C6 #11 12 37 37 37 0.000 0.000 0.035
CL1 C1 C6 C2 #7 12 37 37 37 0.000 0.000 0.035
C2 C1 C6 CL1 #1 37 37 37 12 0.000 0.000 0.035
C1 C2 C3 H2 #15 37 37 37 5 0.000 0.000 0.015
C1 C2 H2 C3 #8 37 37 5 37 0.000 0.000 0.015
C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015
CL2 C3 C2 C4 #9 12 37 37 37 -0.212 0.000 0.035
CL2 C3 C4 C2 #7 12 37 37 37 0.215 0.000 0.035
C2 C3 C4 CL2 #2 37 37 37 12 -0.208 0.000 0.035
N1 C4 C3 C5 #10 10 37 37 37 -0.339 0.000 0.035
N1 C4 C5 C3 #8 10 37 37 37 0.283 0.000 0.035
C3 C4 C5 N1 #5 37 37 37 10 -0.314 0.000 0.035
C4 C5 C6 C8 #13 37 37 37 1 0.229 0.000 0.040
C4 C5 C8 C6 #11 37 37 1 37 -0.210 0.000 0.040
C6 C5 C8 C4 #9 37 37 1 37 0.260 0.000 0.040
C1 C6 C5 H6 #16 37 37 37 5 -0.496 0.000 0.015
C1 C6 H6 C5 #10 37 37 5 37 0.510 0.000 0.015
C5 C6 H6 C1 #6 37 37 5 37 -0.511 0.000 0.015
O1 C7 N1 C8 #13 7 3 10 1 -0.601 0.001 0.129
O1 C7 C8 N1 #5 7 3 1 10 0.624 0.001 0.129
N1 C7 C8 O1 #4 10 3 1 7 -0.516 0.001 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0033
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #6 C2 #7 C3 12 37 37 37 0 -179.957 0.000 0.000 7.000 0.000
CL1 C1 #6 C2 #7 H2 12 37 37 5 0 0.064 0.000 0.000 7.000 0.000
CL1 C1 #6 C6 #11 C5 12 37 37 37 0 179.976 0.000 0.000 7.000 0.000
CL1 C1 #6 C6 #11 H6 12 37 37 5 0 -0.601 0.001 0.000 7.000 0.000
CL2 C3 #8 C2 #7 C1 12 37 37 37 0 179.777 0.000 0.000 7.000 0.000
CL2 C3 #8 C2 #7 H2 12 37 37 5 0 -0.244 0.000 0.000 7.000 0.000
CL2 C3 #8 C4 #9 N1 12 37 37 10 0 -0.199 0.000 0.000 7.000 0.000
CL2 C3 #8 C4 #9 C5 12 37 37 37 0 -179.799 0.000 0.000 7.000 0.000
CL3 C8 #13 C5 #10 C4 12 1 37 37 0 113.654 0.195 0.000 0.000 0.200
CL3 C8 #13 C5 #10 C6 12 1 37 37 0 -66.071 0.005 0.000 0.000 0.200
CL3 C8 #13 C7 #12 O1 12 1 3 7 0 65.930 0.343 0.000 0.400 0.400
CL3 C8 #13 C7 #12 N1 12 1 3 10 0 -114.724 0.624 0.000 0.400 0.300
CL3 C8 #13 C9 #14 H91 12 1 1 5 0 -59.268 0.068 0.678 -0.602 0.398
CL3 C8 #13 C9 #14 H92 12 1 1 5 0 -178.449 0.000 0.678 -0.602 0.398
CL3 C8 #13 C9 #14 H93 12 1 1 5 0 61.595 0.035 0.678 -0.602 0.398
O1 C7 #12 N1 #5 C4 7 3 10 37 0 178.400 0.005 0.000 6.000 0.000
O1 C7 #12 N1 #5 H1 7 3 10 28 0 -1.081 0.983 1.435 4.975 -0.454
O1 C7 #12 C8 #13 C5 7 3 1 37 0 -178.096 0.001 0.000 0.400 0.400
O1 C7 #12 C8 #13 C9 7 3 1 1 0 -56.452 0.740 0.825 0.139 0.325
N1 C4 #9 C3 #8 C2 10 37 37 37 0 179.557 0.000 0.000 7.000 0.000
N1 C4 #9 C5 #10 C6 10 37 37 37 0 -179.602 0.000 0.000 7.000 0.000
N1 C4 #9 C5 #10 C8 10 37 37 1 5 0.641 0.001 0.000 6.000 0.000
N1 C7 #12 C8 #13 C5 10 3 1 37 5 1.250 0.000 0.000 0.000 0.000
N1 C7 #12 C8 #13 C9 10 3 1 1 0 122.894 1.952 -0.927 1.112 1.388
C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.018 0.000 0.000 7.000 0.000
C1 C6 #11 C5 #10 C4 37 37 37 37 0 -0.056 0.000 0.000 7.000 0.000
C1 C6 #11 C5 #10 C8 37 37 37 1 0 179.643 0.000 0.000 7.000 0.000
C2 C1 #6 C6 #11 C5 37 37 37 37 0 0.032 0.000 0.000 7.000 0.000
C2 C1 #6 C6 #11 H6 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000
C2 C3 #8 C4 #9 C5 37 37 37 37 0 -0.043 0.000 0.000 7.000 0.000
C3 C2 #7 C1 #6 C6 37 37 37 37 0 -0.013 0.000 0.000 7.000 0.000
C3 C4 #9 N1 #5 C7 37 37 10 3 0 -179.408 0.001 0.000 6.000 0.000
C3 C4 #9 N1 #5 H1 37 37 10 28 0 0.061 0.000 0.000 6.000 0.000
C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.064 0.000 0.000 7.000 0.000
C3 C4 #9 C5 #10 C8 37 37 37 1 0 -179.693 0.000 0.000 7.000 0.000
C4 N1 #5 C7 #12 C8 37 10 3 1 5 -0.970 0.002 0.000 6.000 0.000
C4 C3 #8 C2 #7 H2 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H6 37 37 37 5 0 -179.477 0.001 0.000 7.000 0.000
C4 C5 #10 C8 #13 C7 37 37 1 3 5 -1.139 0.000 0.000 0.000 0.000
C4 C5 #10 C8 #13 C9 37 37 1 1 0 -120.986 0.330 0.000 0.449 0.000
C5 C4 #9 N1 #5 C7 37 37 10 3 0 0.231 0.000 0.000 6.000 0.000
C5 C4 #9 N1 #5 H1 37 37 10 28 0 179.701 0.000 0.000 6.000 0.000
C5 C8 #13 C9 #14 H91 37 1 1 5 0 175.963 0.004 0.000 0.000 0.389
C5 C8 #13 C9 #14 H92 37 1 1 5 0 56.782 0.003 0.000 0.000 0.389
C5 C8 #13 C9 #14 H93 37 1 1 5 0 -63.174 0.003 0.000 0.000 0.389
C6 C1 #6 C2 #7 H2 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000
C6 C5 #10 C8 #13 C7 37 37 1 3 0 179.136 0.000 0.000 0.000 0.200
C6 C5 #10 C8 #13 C9 37 37 1 1 0 59.290 0.332 0.000 0.449 0.000
C7 C8 #13 C9 #14 H91 3 1 1 5 0 61.526 -0.144 -0.256 0.058 0.000
C7 C8 #13 C9 #14 H92 3 1 1 5 0 -57.655 -0.155 -0.256 0.058 0.000
C7 C8 #13 C9 #14 H93 3 1 1 5 0 -177.611 0.000 -0.256 0.058 0.000
C8 C5 #10 C6 #11 H6 1 37 37 5 0 0.222 0.000 0.000 7.000 0.000
C8 C7 #12 N1 #5 H1 1 3 10 28 0 179.548 0.001 -0.294 5.805 1.342
TOTAL TORSION STRAIN ENERGY = 5.3314
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
21.977 16.158 39.454 -23.296 6.005 -0.186
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #4 CL3 #3 3.262 0.211 0.959 -0.748 12.429 3.845 0.128
N1 #5 CL2 #2 3.163 0.986 2.255 -1.269 7.504 3.995 0.139
N1 #5 CL3 #3 3.589 -0.030 0.531 -0.561 10.857 3.995 0.139
C1 #6 CL2 #2 4.009 -0.131 0.207 -0.338 -1.922 4.142 0.136
C1 #6 CL3 #3 4.640 -0.098 0.031 -0.129 -3.634 4.142 0.136
C1 #6 N1 #5 4.126 -0.067 0.054 -0.121 -7.698 4.055 0.068
C2 #7 N1 #5 3.718 -0.038 0.202 -0.239 5.424 4.055 0.068
C3 #8 CL1 #1 4.001 -0.130 0.212 -0.342 -1.926 4.142 0.136
C3 #8 CL3 #3 4.802 -0.084 0.020 -0.103 -3.513 4.142 0.136
C4 #9 CL1 #1 4.472 -0.115 0.051 -0.165 -1.521 4.142 0.136
C4 #9 CL3 #3 3.602 0.087 0.764 -0.677 -2.314 4.142 0.136
C4 #9 O1 #4 3.469 0.006 0.273 -0.268 -4.719 3.916 0.061
C4 #9 C1 #6 2.750 4.618 6.669 -2.051 1.842 4.193 0.068
C5 #10 CL1 #1 3.975 -0.127 0.230 -0.357 1.571 4.142 0.136
C5 #10 CL2 #2 4.019 -0.132 0.200 -0.332 1.555 4.142 0.136
C5 #10 O1 #4 3.573 -0.030 0.191 -0.221 5.622 3.916 0.061
C5 #10 C2 #7 2.785 4.097 5.991 -1.894 1.891 4.193 0.068
C6 #11 CL2 #2 4.549 -0.107 0.040 -0.148 1.917 4.142 0.136
C6 #11 CL3 #3 3.402 0.494 1.474 -0.980 3.138 4.142 0.136
C6 #11 N1 #5 3.587 0.009 0.311 -0.302 5.619 4.055 0.068
C6 #11 C3 #8 2.831 3.487 5.193 -1.706 -2.295 4.193 0.068
C7 #12 CL2 #2 4.541 -0.097 0.029 -0.126 -7.284 4.038 0.136
C7 #12 C1 #6 4.685 -0.044 0.012 -0.055 7.063 4.095 0.067
C7 #12 C2 #7 4.655 -0.045 0.013 -0.058 -6.024 4.095 0.067
C7 #12 C3 #8 3.646 -0.002 0.283 -0.285 6.786 4.095 0.067
C7 #12 C6 #11 3.750 -0.036 0.202 -0.238 -5.594 4.095 0.067
C8 #13 C1 #6 3.850 -0.056 0.137 -0.193 5.590 4.075 0.067
C8 #13 C2 #7 4.273 -0.061 0.036 -0.097 -5.697 4.075 0.067
C8 #13 C3 #8 3.698 -0.027 0.224 -0.251 5.816 4.075 0.067
C9 #14 O1 #4 3.090 0.221 0.687 -0.466 0.000 3.747 0.067
C9 #14 N1 #5 3.484 -0.001 0.297 -0.298 0.000 3.914 0.070
C9 #14 C1 #6 4.550 -0.049 0.016 -0.065 0.000 4.075 0.067
C9 #14 C4 #9 3.500 0.073 0.431 -0.358 0.000 4.075 0.067
C9 #14 C6 #11 3.267 0.382 0.941 -0.559 0.000 4.075 0.067
H2 #15 CL1 #1 2.845 0.611 1.201 -0.590 -2.284 3.713 0.053
H2 #15 CL2 #2 2.860 0.568 1.139 -0.571 -2.273 3.713 0.053
H2 #15 C4 #9 3.376 -0.001 0.104 -0.105 1.276 3.793 0.025
H2 #15 C5 #10 3.872 -0.024 0.019 -0.043 -1.822 3.793 0.025
H2 #15 C6 #11 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025
H6 #16 CL1 #1 2.855 0.580 1.157 -0.577 -2.276 3.713 0.053
H6 #16 CL3 #3 3.381 -0.024 0.169 -0.193 -4.210 3.713 0.053
H6 #16 C2 #7 3.431 -0.009 0.086 -0.094 -1.610 3.793 0.025
H6 #16 C3 #8 3.918 -0.024 0.016 -0.040 2.222 3.793 0.025
H6 #16 C4 #9 3.406 -0.005 0.094 -0.099 1.265 3.793 0.025
H6 #16 C8 #13 2.932 0.120 0.332 -0.212 6.195 3.599 0.028
H6 #16 C9 #14 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028
H1 #17 CL2 #2 2.913 -0.027 0.011 -0.038 -7.339 2.681 0.032
H1 #17 C3 #8 2.841 0.079 0.282 -0.203 5.642 3.403 0.031
H1 #17 C5 #10 3.250 -0.028 0.056 -0.085 -4.007 3.403 0.031
H1 #17 C8 #13 3.347 -0.032 0.025 -0.057 13.416 3.276 0.033
H91 #18 CL3 #3 2.937 0.378 0.859 -0.481 0.000 3.713 0.053
H91 #18 O1 #4 2.918 0.000 0.155 -0.155 0.000 3.280 0.036
H91 #18 C5 #10 3.486 -0.014 0.071 -0.085 0.000 3.793 0.025
H91 #18 C7 #12 2.806 0.285 0.578 -0.293 0.000 3.633 0.027
H92 #19 CL3 #3 3.708 -0.053 0.053 -0.106 0.000 3.713 0.053
H92 #19 O1 #4 3.324 -0.036 0.030 -0.066 0.000 3.280 0.036
H92 #19 N1 #5 3.463 -0.029 0.043 -0.072 0.000 3.563 0.030
H92 #19 C4 #9 3.482 -0.014 0.072 -0.086 0.000 3.793 0.025
H92 #19 C5 #10 2.789 0.491 0.850 -0.359 0.000 3.793 0.025
H92 #19 C6 #11 3.507 -0.016 0.066 -0.082 0.000 3.793 0.025
H92 #19 C7 #12 2.773 0.338 0.654 -0.316 0.000 3.633 0.027
H93 #20 CL3 #3 2.963 0.326 0.780 -0.454 0.000 3.713 0.053
H93 #20 C4 #9 4.059 -0.021 0.010 -0.032 0.000 3.793 0.025
H93 #20 C5 #10 2.846 0.381 0.696 -0.316 0.000 3.793 0.025
H93 #20 C6 #11 3.101 0.098 0.280 -0.182 0.000 3.793 0.025
H93 #20 C7 #12 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027
H93 #20 H6 #16 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-(4-IODOMETHYL-2-OXO-1-AZETIDINYL)-PROPYNOIC ACID T-BUTYL 981051409
New Structure Name/Conformational Index: DEDSIO
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
I1 #1 I N1 #2 NC=O O1 #3 O=CN C1 #4 C=ON
C2 #5 CR4R C3 #6 CR4R C4 #7 CR C5 #8 CSP
C6 #9 CSP C7 #10 COO O2 #11 O=CO O3 #12 OC=O
C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 CR
H21 #17 HC H22 #18 HC H3 #19 HC H41 #20 HC
H42 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC
H101 #25 HC H102 #26 HC H103 #27 HC H111 #28 HC
H112 #29 HC H113 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
I1 #1 14 N1 #2 10 O1 #3 7 C1 #4 3
C2 #5 20 C3 #6 20 C4 #7 1 C5 #8 4
C6 #9 4 C7 #10 3 O2 #11 7 O3 #12 6
C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 1
H21 #17 5 H22 #18 5 H3 #19 5 H41 #20 5
H42 #21 5 H91 #22 5 H92 #23 5 H93 #24 5
H101 #25 5 H102 #26 5 H103 #27 5 H111 #28 5
H112 #29 5 H113 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
I1 #1 0.000 N1 #2 0.000 O1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 O2 #11 0.000 O3 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000
H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000
H112 #29 0.000 H113 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
I1 #1 -0.190 N1 #2 -0.329 O1 #3 -0.570 C1 #4 0.577
C2 #5 0.053 C3 #6 0.225 C4 #7 0.190 C5 #8 0.044
C6 #9 -0.105 C7 #10 0.825 O2 #11 -0.570 O3 #12 -0.430
C8 #13 0.280 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000
H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000
H112 #29 0.000 H113 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 1.32069
Bond Stretching 1.74275
Angle Bending 9.34571
Out-of-Plane Bending -0.09838
Stretch-Bend -0.08214
Bond Torsion
Rotatable Bonds 1.00115
Ring Bonds 1.49736
Total Torsion 2.49851
Nonbonded
vdW Repulsion 38.73143
vdW Attraction -26.23575
Net vdW 12.49568
Electrostatic -24.58144
RMS gradient = 3.14E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
I1 #1 C4 #7 14 1 0 2.131 2.090 0.041 0.190 1.706
N1 #2 C1 #4 10 3 0 1.369 1.369 0.000 0.000 5.829
N1 #2 C3 #6 10 20 0 1.480 1.456 0.024 0.165 4.240
N1 #2 C5 #8 10 4 0 1.348 1.345 0.003 0.003 6.824
O1 #3 C1 #4 7 3 0 1.210 1.222 -0.012 0.148 12.950
C1 #4 C2 #5 3 20 0 1.535 1.530 0.005 0.005 3.298
C2 #5 C3 #6 20 20 0 1.544 1.526 0.018 0.079 3.663
C2 #5 H21 #17 20 5 0 1.092 1.093 -0.001 0.001 4.852
C2 #5 H22 #18 20 5 0 1.093 1.093 0.000 0.000 4.852
C3 #6 C4 #7 20 1 0 1.527 1.504 0.023 0.175 4.650
C3 #6 H3 #19 20 5 0 1.101 1.093 0.008 0.020 4.852
C4 #7 H41 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #7 H42 #21 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #8 C6 #9 4 4 0 1.200 1.200 0.000 0.000 15.206
C6 #9 C7 #10 4 3 1 1.438 1.438 0.000 0.000 5.135
C7 #10 O2 #11 3 7 0 1.220 1.222 -0.002 0.003 12.950
C7 #10 O3 #12 3 6 0 1.354 1.355 -0.001 0.001 5.801
O3 #12 C8 #13 6 1 0 1.450 1.418 0.032 0.339 5.047
C8 #13 C9 #14 1 1 0 1.533 1.508 0.025 0.178 4.258
C8 #13 C10 #15 1 1 0 1.536 1.508 0.028 0.231 4.258
C8 #13 C11 #16 1 1 0 1.533 1.508 0.025 0.179 4.258
C9 #14 H91 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #14 H92 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #14 H93 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #15 H101 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #15 H102 #26 1 5 0 1.096 1.093 0.003 0.004 4.766
C10 #15 H103 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #16 H111 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #16 H112 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #16 H113 #30 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.7427
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 3 10 20 4 94.071 93.349 0.722 0.016 1.371
C1 N1 #2 C5 3 10 4 0 131.750 130.236 1.514 0.043 0.864
C3 N1 #2 C5 20 10 4 0 133.359 131.702 1.657 0.049 0.816
N1 C1 #4 O1 10 3 7 0 132.098 127.152 4.946 0.470 0.907
N1 C1 #4 C2 10 3 20 4 92.420 92.724 -0.304 0.003 1.338
O1 C1 #4 C2 7 3 20 0 135.476 129.492 5.984 0.536 0.713
C1 C2 #5 C3 3 20 20 4 85.343 88.961 -3.618 0.448 1.524
C1 C2 #5 H21 3 20 5 0 113.904 112.989 0.915 0.011 0.624
C1 C2 #5 H22 3 20 5 0 113.688 112.989 0.699 0.007 0.624
C3 C2 #5 H21 20 20 5 0 117.490 113.940 3.550 0.152 0.564
C3 C2 #5 H22 20 20 5 0 114.972 113.940 1.032 0.013 0.564
H21 C2 #5 H22 5 20 5 0 109.706 109.107 0.599 0.003 0.439
N1 C3 #6 C2 10 20 20 4 87.930 87.497 0.433 0.006 1.468
N1 C3 #6 C4 10 20 1 0 114.776 110.057 4.719 0.519 1.100
N1 C3 #6 H3 10 20 5 0 109.832 112.010 -2.178 0.070 0.663
C2 C3 #6 C4 20 20 1 0 122.189 113.313 8.876 0.813 0.502
C2 C3 #6 H3 20 20 5 0 111.392 113.940 -2.548 0.082 0.564
C4 C3 #6 H3 1 20 5 0 108.995 114.057 -5.062 0.243 0.417
I1 C4 #7 C3 14 1 20 0 114.495 107.718 6.777 0.979 1.021
I1 C4 #7 H41 14 1 5 0 108.623 113.019 -4.396 0.222 0.508
I1 C4 #7 H42 14 1 5 0 108.948 113.019 -4.071 0.190 0.508
C3 C4 #7 H41 20 1 5 0 108.789 111.000 -2.211 0.077 0.706
C3 C4 #7 H42 20 1 5 0 109.400 111.000 -1.600 0.040 0.706
H41 C4 #7 H42 5 1 5 0 106.264 108.836 -2.572 0.076 0.516
N1 C5 #8 C6 10 4 4 0 179.591 180.000 -0.409 0.002 0.486
C5 C6 #9 C7 4 4 3 1 179.717 180.000 -0.283 0.001 0.427
C6 C7 #10 O2 4 3 7 1 120.647 120.852 -0.205 0.001 1.126
C6 C7 #10 O3 4 3 6 1 111.849 111.750 0.099 0.000 1.269
O2 C7 #10 O3 7 3 6 0 127.504 124.425 3.079 0.235 1.155
C7 O3 #12 C8 3 6 1 0 120.607 108.055 12.552 2.909 0.923
O3 C8 #13 C9 6 1 1 0 111.278 108.133 3.145 0.210 0.992
O3 C8 #13 C10 6 1 1 0 104.776 108.133 -3.357 0.251 0.992
O3 C8 #13 C11 6 1 1 0 111.282 108.133 3.149 0.211 0.992
C9 C8 #13 C10 1 1 1 0 108.650 109.608 -0.958 0.017 0.851
C9 C8 #13 C11 1 1 1 0 111.898 109.608 2.290 0.096 0.851
C10 C8 #13 C11 1 1 1 0 108.642 109.608 -0.966 0.018 0.851
C8 C9 #14 H91 1 1 5 0 111.335 110.549 0.786 0.009 0.636
C8 C9 #14 H92 1 1 5 0 110.773 110.549 0.224 0.001 0.636
C8 C9 #14 H93 1 1 5 0 111.924 110.549 1.375 0.026 0.636
H91 C9 #14 H92 5 1 5 0 108.548 108.836 -0.288 0.001 0.516
H91 C9 #14 H93 5 1 5 0 107.408 108.836 -1.428 0.023 0.516
H92 C9 #14 H93 5 1 5 0 106.650 108.836 -2.186 0.055 0.516
C8 C10 #15 H101 1 1 5 0 111.824 110.549 1.275 0.022 0.636
C8 C10 #15 H102 1 1 5 0 110.812 110.549 0.263 0.001 0.636
C8 C10 #15 H103 1 1 5 0 110.823 110.549 0.274 0.001 0.636
H101 C10 #15 H102 5 1 5 0 108.412 108.836 -0.424 0.002 0.516
H101 C10 #15 H103 5 1 5 0 108.413 108.836 -0.423 0.002 0.516
H102 C10 #15 H103 5 1 5 0 106.360 108.836 -2.476 0.071 0.516
C8 C11 #16 H111 1 1 5 0 111.920 110.549 1.371 0.026 0.636
C8 C11 #16 H112 1 1 5 0 111.333 110.549 0.784 0.009 0.636
C8 C11 #16 H113 1 1 5 0 110.782 110.549 0.233 0.001 0.636
H111 C11 #16 H112 5 1 5 0 107.404 108.836 -1.432 0.023 0.516
H111 C11 #16 H113 5 1 5 0 106.652 108.836 -2.184 0.055 0.516
H112 C11 #16 H113 5 1 5 0 108.547 108.836 -0.289 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 9.3457
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 3 10 20 4 94.071 0.722 0.000 0.000 0.300
C3 N1 #2 C1 20 10 3 4 94.071 0.722 0.024 0.013 0.300
C1 N1 #2 C5 3 10 4 0 131.750 1.514 0.000 0.000 0.300
C5 N1 #2 C1 4 10 3 0 131.750 1.514 0.003 0.003 0.300
C3 N1 #2 C5 20 10 4 0 133.359 1.657 0.024 0.030 0.300
C5 N1 #2 C3 4 10 20 0 133.359 1.657 0.003 0.003 0.300
N1 C1 #4 O1 10 3 7 0 132.098 4.946 0.000 0.002 0.353
O1 C1 #4 N1 7 3 10 0 132.098 4.946 -0.012 -0.119 0.771
N1 C1 #4 C2 10 3 20 4 92.420 -0.304 0.000 0.000 0.300
C2 C1 #4 N1 20 3 10 4 92.420 -0.304 0.005 -0.001 0.300
O1 C1 #4 C2 7 3 20 0 135.476 5.984 -0.012 -0.162 0.865
C2 C1 #4 O1 20 3 7 0 135.476 5.984 0.005 -0.012 -0.181
C1 C2 #5 C3 3 20 20 4 85.343 -3.618 0.005 -0.025 0.607
C3 C2 #5 C1 20 20 3 4 85.343 -3.618 0.018 -0.070 0.437
C1 C2 #5 H21 3 20 5 0 113.904 0.915 0.005 -0.001 -0.049
H21 C2 #5 C1 5 20 3 0 113.904 0.915 -0.001 -0.001 0.171
C1 C2 #5 H22 3 20 5 0 113.688 0.699 0.005 0.000 -0.049
H22 C2 #5 C1 5 20 3 0 113.688 0.699 0.000 0.000 0.171
C3 C2 #5 H21 20 20 5 0 117.490 3.550 0.018 0.012 0.079
H21 C2 #5 C3 5 20 20 0 117.490 3.550 -0.001 -0.001 0.101
C3 C2 #5 H22 20 20 5 0 114.972 1.032 0.018 0.004 0.079
H22 C2 #5 C3 5 20 20 0 114.972 1.032 0.000 0.000 0.101
H21 C2 #5 H22 5 20 5 0 109.706 0.599 -0.001 0.000 0.182
H22 C2 #5 H21 5 20 5 0 109.706 0.599 0.000 0.000 0.182
N1 C3 #6 C2 10 20 20 4 87.930 0.433 0.024 0.008 0.300
C2 C3 #6 N1 20 20 10 4 87.930 0.433 0.018 0.006 0.300
N1 C3 #6 C4 10 20 1 0 114.776 4.719 0.024 0.085 0.300
C4 C3 #6 N1 1 20 10 0 114.776 4.719 0.023 0.083 0.300
N1 C3 #6 H3 10 20 5 0 109.832 -2.178 0.024 -0.039 0.300
H3 C3 #6 N1 5 20 10 0 109.832 -2.178 0.008 -0.004 0.100
C2 C3 #6 C4 20 20 1 0 122.189 8.876 0.018 0.002 0.004
C4 C3 #6 C2 1 20 20 0 122.189 8.876 0.023 0.093 0.179
C2 C3 #6 H3 20 20 5 0 111.392 -2.548 0.018 -0.009 0.079
H3 C3 #6 C2 5 20 20 0 111.392 -2.548 0.008 -0.005 0.101
C4 C3 #6 H3 1 20 5 0 108.995 -5.062 0.023 -0.086 0.290
H3 C3 #6 C4 5 20 1 0 108.995 -5.062 0.008 -0.009 0.098
I1 C4 #7 C3 14 1 20 0 114.495 6.777 0.041 0.349 0.500
C3 C4 #7 I1 20 1 14 0 114.495 6.777 0.023 0.119 0.300
I1 C4 #7 H41 14 1 5 0 108.623 -4.396 0.041 -0.158 0.350
H41 C4 #7 I1 5 1 14 0 108.623 -4.396 0.003 -0.002 0.050
I1 C4 #7 H42 14 1 5 0 108.948 -4.071 0.041 -0.147 0.350
H42 C4 #7 I1 5 1 14 0 108.948 -4.071 0.003 -0.002 0.050
C3 C4 #7 H41 20 1 5 0 108.789 -2.211 0.023 -0.042 0.327
H41 C4 #7 C3 5 1 20 0 108.789 -2.211 0.003 -0.001 0.069
C3 C4 #7 H42 20 1 5 0 109.400 -1.600 0.023 -0.031 0.327
H42 C4 #7 C3 5 1 20 0 109.400 -1.600 0.003 -0.001 0.069
H41 C4 #7 H42 5 1 5 0 106.264 -2.572 0.003 -0.002 0.115
H42 C4 #7 H41 5 1 5 0 106.264 -2.572 0.003 -0.003 0.115
C6 C7 #10 O2 4 3 7 1 120.647 -0.205 0.000 0.000 0.300
O2 C7 #10 C6 7 3 4 1 120.647 -0.205 -0.002 0.000 0.300
C6 C7 #10 O3 4 3 6 1 111.849 0.099 0.000 0.000 0.300
O3 C7 #10 C6 6 3 4 1 111.849 0.099 -0.001 0.000 0.300
O2 C7 #10 O3 7 3 6 0 127.504 3.079 -0.002 -0.008 0.578
O3 C7 #10 O2 6 3 7 0 127.504 3.079 -0.001 -0.004 0.494
C7 O3 #12 C8 3 6 1 0 120.607 12.552 -0.001 -0.009 0.252
C8 O3 #12 C7 1 6 3 0 120.607 12.552 0.032 -0.152 -0.153
O3 C8 #13 C9 6 1 1 0 111.278 3.145 0.032 0.104 0.417
C9 C8 #13 O3 1 1 6 0 111.278 3.145 0.025 0.034 0.173
O3 C8 #13 C10 6 1 1 0 104.776 -3.357 0.032 -0.111 0.417
C10 C8 #13 O3 1 1 6 0 104.776 -3.357 0.028 -0.041 0.173
O3 C8 #13 C11 6 1 1 0 111.282 3.149 0.032 0.104 0.417
C11 C8 #13 O3 1 1 6 0 111.282 3.149 0.025 0.034 0.173
C9 C8 #13 C10 1 1 1 0 108.650 -0.958 0.025 -0.012 0.206
C10 C8 #13 C9 1 1 1 0 108.650 -0.958 0.028 -0.014 0.206
C9 C8 #13 C11 1 1 1 0 111.898 2.290 0.025 0.029 0.206
C11 C8 #13 C9 1 1 1 0 111.898 2.290 0.025 0.029 0.206
C10 C8 #13 C11 1 1 1 0 108.642 -0.966 0.028 -0.014 0.206
C11 C8 #13 C10 1 1 1 0 108.642 -0.966 0.025 -0.012 0.206
C8 C9 #14 H91 1 1 5 0 111.335 0.786 0.025 0.011 0.227
H91 C9 #14 C8 5 1 1 0 111.335 0.786 0.002 0.000 0.070
C8 C9 #14 H92 1 1 5 0 110.773 0.224 0.025 0.003 0.227
H92 C9 #14 C8 5 1 1 0 110.773 0.224 0.003 0.000 0.070
C8 C9 #14 H93 1 1 5 0 111.924 1.375 0.025 0.019 0.227
H93 C9 #14 C8 5 1 1 0 111.924 1.375 0.001 0.000 0.070
H91 C9 #14 H92 5 1 5 0 108.548 -0.288 0.002 0.000 0.115
H92 C9 #14 H91 5 1 5 0 108.548 -0.288 0.003 0.000 0.115
H91 C9 #14 H93 5 1 5 0 107.408 -1.428 0.002 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 107.408 -1.428 0.001 0.000 0.115
H92 C9 #14 H93 5 1 5 0 106.650 -2.186 0.003 -0.002 0.115
H93 C9 #14 H92 5 1 5 0 106.650 -2.186 0.001 -0.001 0.115
C8 C10 #15 H101 1 1 5 0 111.824 1.275 0.028 0.021 0.227
H101 C10 #15 C8 5 1 1 0 111.824 1.275 0.002 0.000 0.070
C8 C10 #15 H102 1 1 5 0 110.812 0.263 0.028 0.004 0.227
H102 C10 #15 C8 5 1 1 0 110.812 0.263 0.003 0.000 0.070
C8 C10 #15 H103 1 1 5 0 110.823 0.274 0.028 0.004 0.227
H103 C10 #15 C8 5 1 1 0 110.823 0.274 0.003 0.000 0.070
H101 C10 #15 H102 5 1 5 0 108.412 -0.424 0.002 0.000 0.115
H102 C10 #15 H101 5 1 5 0 108.412 -0.424 0.003 0.000 0.115
H101 C10 #15 H103 5 1 5 0 108.413 -0.423 0.002 0.000 0.115
H103 C10 #15 H101 5 1 5 0 108.413 -0.423 0.003 0.000 0.115
H102 C10 #15 H103 5 1 5 0 106.360 -2.476 0.003 -0.002 0.115
H103 C10 #15 H102 5 1 5 0 106.360 -2.476 0.003 -0.002 0.115
C8 C11 #16 H111 1 1 5 0 111.920 1.371 0.025 0.019 0.227
H111 C11 #16 C8 5 1 1 0 111.920 1.371 0.001 0.000 0.070
C8 C11 #16 H112 1 1 5 0 111.333 0.784 0.025 0.011 0.227
H112 C11 #16 C8 5 1 1 0 111.333 0.784 0.002 0.000 0.070
C8 C11 #16 H113 1 1 5 0 110.782 0.233 0.025 0.003 0.227
H113 C11 #16 C8 5 1 1 0 110.782 0.233 0.003 0.000 0.070
H111 C11 #16 H112 5 1 5 0 107.404 -1.432 0.001 -0.001 0.115
H112 C11 #16 H111 5 1 5 0 107.404 -1.432 0.002 -0.001 0.115
H111 C11 #16 H113 5 1 5 0 106.652 -2.184 0.001 -0.001 0.115
H113 C11 #16 H111 5 1 5 0 106.652 -2.184 0.003 -0.002 0.115
H112 C11 #16 H113 5 1 5 0 108.547 -0.289 0.002 0.000 0.115
H113 C11 #16 H112 5 1 5 0 108.547 -0.289 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0821
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C3 C5 #8 3 10 20 4 -7.116 -0.022 -0.020
C1 N1 C5 C3 #6 3 10 4 20 9.534 -0.040 -0.020
C3 N1 C5 C1 #4 20 10 4 3 -9.786 -0.042 -0.020
N1 C1 O1 C2 #5 10 3 7 20 -0.855 0.002 0.129
N1 C1 C2 O1 #3 10 3 20 7 0.635 0.001 0.129
O1 C1 C2 N1 #2 7 3 20 10 -0.905 0.002 0.129
C6 C7 O2 O3 #12 4 3 7 6 0.129 0.000 0.130
C6 C7 O3 O2 #11 4 3 6 7 -0.120 0.000 0.130
O2 C7 O3 C6 #9 7 3 6 4 0.140 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0984
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
I1 C4 #7 C3 #6 N1 14 1 20 10 0 53.435 0.010 0.000 0.000 0.350
I1 C4 #7 C3 #6 C2 14 1 20 20 0 -50.659 0.021 0.000 0.000 0.350
I1 C4 #7 C3 #6 H3 14 1 20 5 0 177.081 0.002 0.000 0.000 0.350
N1 C1 #4 C2 #5 C3 10 3 20 20 4 -3.675 -0.297 0.000 0.000 -0.300
N1 C1 #4 C2 #5 H21 10 3 20 5 0 114.390 -0.294 0.000 0.000 -0.300
N1 C1 #4 C2 #5 H22 10 3 20 5 0 -118.940 -0.300 0.000 0.000 -0.300
N1 C3 #6 C2 #5 C1 10 20 20 3 4 3.400 0.000 0.000 0.000 0.000
N1 C3 #6 C2 #5 H21 10 20 20 5 0 -111.176 0.190 0.000 0.000 0.200
N1 C3 #6 C2 #5 H22 10 20 20 5 0 117.399 0.199 0.000 0.000 0.200
N1 C3 #6 C4 #7 H41 10 20 1 5 0 175.150 0.006 0.000 0.000 0.350
N1 C3 #6 C4 #7 H42 10 20 1 5 0 -69.164 0.020 0.000 0.000 0.350
O1 C1 #4 N1 #2 C3 7 3 10 20 0 -175.313 0.040 0.000 6.000 0.000
O1 C1 #4 N1 #2 C5 7 3 10 4 0 -4.872 0.043 0.000 6.000 0.000
O1 C1 #4 C2 #5 C3 7 3 20 20 0 175.419 0.000 0.000 0.000 0.000
O1 C1 #4 C2 #5 H21 7 3 20 5 0 -66.516 -0.004 0.000 0.000 -0.131
O1 C1 #4 C2 #5 H22 7 3 20 5 0 60.154 0.000 0.000 0.000 -0.131
C1 N1 #2 C3 #6 C2 3 10 20 20 4 -3.808 0.000 0.000 0.000 0.000
C1 N1 #2 C3 #6 C4 3 10 20 1 0 -128.586 0.000 0.000 0.000 0.000
C1 N1 #2 C3 #6 H3 3 10 20 5 0 108.215 0.000 0.000 0.000 0.000
C1 C2 #5 C3 #6 C4 3 20 20 1 0 121.613 0.200 0.000 0.000 0.200
C1 C2 #5 C3 #6 H3 3 20 20 5 0 -107.115 0.074 0.000 0.000 0.083
C2 C1 #4 N1 #2 C3 20 3 10 20 4 3.831 0.027 0.000 6.000 0.000
C2 C1 #4 N1 #2 C5 20 3 10 4 0 174.272 0.060 0.000 6.000 0.000
C2 C3 #6 N1 #2 C5 20 20 10 4 0 -173.997 0.000 0.000 0.000 0.000
C2 C3 #6 C4 #7 H41 20 20 1 5 0 71.056 0.029 0.000 0.000 0.361
C2 C3 #6 C4 #7 H42 20 20 1 5 0 -173.258 0.011 0.000 0.000 0.361
C4 C3 #6 N1 #2 C5 1 20 10 4 0 61.224 0.000 0.000 0.000 0.000
C4 C3 #6 C2 #5 H21 1 20 20 5 0 7.037 0.403 0.067 0.081 0.347
C4 C3 #6 C2 #5 H22 1 20 20 5 0 -124.388 0.412 0.067 0.081 0.347
C5 N1 #2 C3 #6 H3 4 10 20 5 0 -61.975 0.000 0.000 0.000 0.000
C6 C7 #10 O3 #12 C8 4 3 6 1 2 -179.999 0.000 0.000 5.500 0.000
C7 O3 #12 C8 #13 C9 3 6 1 1 0 -62.821 -0.397 -0.547 0.000 0.320
C7 O3 #12 C8 #13 C10 3 6 1 1 0 179.944 0.000 -0.547 0.000 0.320
C7 O3 #12 C8 #13 C11 3 6 1 1 0 62.716 -0.397 -0.547 0.000 0.320
O2 C7 #10 O3 #12 C8 7 3 6 1 0 0.152 -0.253 0.682 7.184 -0.935
O3 C8 #13 C9 #14 H91 6 1 1 5 0 -170.865 0.039 -0.654 1.072 0.279
O3 C8 #13 C9 #14 H92 6 1 1 5 0 -49.974 0.110 -0.654 1.072 0.279
O3 C8 #13 C9 #14 H93 6 1 1 5 0 68.908 0.503 -0.654 1.072 0.279
O3 C8 #13 C10 #15 H101 6 1 1 5 0 179.994 0.000 -0.654 1.072 0.279
O3 C8 #13 C10 #15 H102 6 1 1 5 0 58.917 0.291 -0.654 1.072 0.279
O3 C8 #13 C10 #15 H103 6 1 1 5 0 -58.920 0.291 -0.654 1.072 0.279
O3 C8 #13 C11 #16 H111 6 1 1 5 0 -68.903 0.503 -0.654 1.072 0.279
O3 C8 #13 C11 #16 H112 6 1 1 5 0 170.879 0.038 -0.654 1.072 0.279
O3 C8 #13 C11 #16 H113 6 1 1 5 0 49.985 0.110 -0.654 1.072 0.279
C9 C8 #13 C10 #15 H101 1 1 1 5 0 60.973 -0.007 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H102 1 1 1 5 0 -60.104 0.005 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H103 1 1 1 5 0 -177.941 0.000 0.639 -0.630 0.264
C9 C8 #13 C11 #16 H111 1 1 1 5 0 56.288 0.063 0.639 -0.630 0.264
C9 C8 #13 C11 #16 H112 1 1 1 5 0 -63.930 -0.046 0.639 -0.630 0.264
C9 C8 #13 C11 #16 H113 1 1 1 5 0 175.176 0.001 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H91 1 1 1 5 0 -56.011 0.068 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H92 1 1 1 5 0 64.880 -0.057 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H93 1 1 1 5 0 -176.238 0.001 0.639 -0.630 0.264
C10 C8 #13 C11 #16 H111 1 1 1 5 0 176.245 0.001 0.639 -0.630 0.264
C10 C8 #13 C11 #16 H112 1 1 1 5 0 56.027 0.068 0.639 -0.630 0.264
C10 C8 #13 C11 #16 H113 1 1 1 5 0 -64.867 -0.057 0.639 -0.630 0.264
C11 C8 #13 C9 #14 H91 1 1 1 5 0 63.941 -0.046 0.639 -0.630 0.264
C11 C8 #13 C9 #14 H92 1 1 1 5 0 -175.168 0.001 0.639 -0.630 0.264
C11 C8 #13 C9 #14 H93 1 1 1 5 0 -56.286 0.063 0.639 -0.630 0.264
C11 C8 #13 C10 #15 H101 1 1 1 5 0 -60.984 -0.007 0.639 -0.630 0.264
C11 C8 #13 C10 #15 H102 1 1 1 5 0 177.939 0.000 0.639 -0.630 0.264
C11 C8 #13 C10 #15 H103 1 1 1 5 0 60.102 0.005 0.639 -0.630 0.264
H21 C2 #5 C3 #6 H3 5 20 20 5 0 138.309 0.334 0.000 0.000 0.424
H22 C2 #5 C3 #6 H3 5 20 20 5 0 6.884 0.410 0.000 0.000 0.424
H3 C3 #6 C4 #7 H41 5 20 1 5 0 -61.204 0.000 0.000 0.000 0.344
H3 C3 #6 C4 #7 H42 5 20 1 5 0 54.482 0.007 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 2.4985
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-11.085 12.496 38.731 -26.236 -24.581 1.001
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #2 I1 #1 3.413 1.599 3.326 -1.727 4.496 4.394 0.168
O1 #3 I1 #1 4.751 -0.105 0.037 -0.143 7.490 4.297 0.138
C1 #4 I1 #1 3.877 0.063 0.863 -0.799 -9.270 4.421 0.170
C2 #5 I1 #1 3.565 0.816 2.140 -1.324 -0.694 4.407 0.167
C3 #6 O1 #3 3.294 0.020 0.328 -0.308 -9.553 3.747 0.067
C4 #7 C1 #4 3.327 0.148 0.569 -0.421 8.086 3.961 0.068
C5 #8 I1 #1 4.035 -0.051 0.656 -0.707 -0.680 4.477 0.180
C5 #8 O1 #3 3.081 0.434 0.995 -0.561 -1.995 3.889 0.062
C5 #8 C2 #5 3.445 0.105 0.490 -0.385 0.166 4.053 0.067
C5 #8 C4 #7 3.294 0.299 0.813 -0.514 0.623 4.053 0.067
C6 #9 I1 #1 4.840 -0.150 0.065 -0.215 1.355 4.477 0.180
C6 #9 O1 #3 4.010 -0.059 0.042 -0.101 4.895 3.889 0.062
C6 #9 C1 #4 3.609 0.006 0.301 -0.295 -4.123 4.073 0.067
C6 #9 C2 #5 4.644 -0.043 0.011 -0.055 -0.394 4.053 0.067
C6 #9 C3 #6 3.721 -0.038 0.195 -0.234 -1.560 4.053 0.067
C6 #9 C4 #7 4.220 -0.063 0.040 -0.103 -1.551 4.053 0.067
C7 #10 N1 #2 3.986 -0.069 0.060 -0.129 -16.749 3.938 0.070
O2 #11 C5 #8 3.424 0.016 0.300 -0.284 -1.798 3.889 0.062
O3 #12 C5 #8 3.386 0.049 0.373 -0.324 -1.371 3.909 0.064
C8 #13 C6 #9 3.684 -0.029 0.220 -0.249 -1.961 4.053 0.067
C8 #13 O2 #11 2.849 0.863 1.649 -0.786 -13.713 3.747 0.067
C9 #14 C6 #9 4.318 -0.059 0.029 -0.088 0.000 4.053 0.067
C9 #14 C7 #10 3.023 0.832 1.613 -0.780 0.000 3.961 0.068
C9 #14 O2 #11 3.055 0.279 0.781 -0.501 0.000 3.747 0.067
C10 #15 C6 #9 4.640 -0.044 0.011 -0.055 0.000 4.053 0.067
C10 #15 C7 #10 3.665 -0.045 0.180 -0.225 0.000 3.961 0.068
C10 #15 O2 #11 4.315 -0.042 0.010 -0.053 0.000 3.747 0.067
C11 #16 C6 #9 4.318 -0.059 0.029 -0.088 0.000 4.053 0.067
C11 #16 C7 #10 3.023 0.836 1.617 -0.781 0.000 3.961 0.068
C11 #16 O2 #11 3.055 0.278 0.779 -0.501 0.000 3.747 0.067
H21 #17 I1 #1 3.188 0.702 1.336 -0.634 0.000 4.198 0.053
H21 #17 N1 #2 2.852 0.175 0.427 -0.252 0.000 3.563 0.030
H21 #17 O1 #3 3.017 -0.022 0.103 -0.125 0.000 3.280 0.036
H21 #17 C4 #7 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H22 #18 I1 #1 4.585 -0.043 0.017 -0.060 0.000 4.198 0.053
H22 #18 N1 #2 2.886 0.142 0.375 -0.234 0.000 3.563 0.030
H22 #18 O1 #3 2.987 -0.016 0.117 -0.133 0.000 3.280 0.036
H22 #18 C4 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H3 #19 I1 #1 4.067 -0.051 0.080 -0.131 0.000 4.198 0.053
H3 #19 C1 #4 2.761 0.357 0.682 -0.325 0.000 3.633 0.027
H3 #19 C5 #8 2.966 0.191 0.425 -0.235 0.000 3.763 0.025
H3 #19 C6 #9 3.958 -0.023 0.013 -0.036 0.000 3.763 0.025
H3 #19 H21 #17 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H3 #19 H22 #18 2.410 0.099 0.267 -0.168 0.000 2.970 0.022
H41 #20 N1 #2 3.452 -0.029 0.044 -0.073 0.000 3.563 0.030
H41 #20 C2 #5 3.034 0.055 0.225 -0.170 0.000 3.599 0.028
H41 #20 H21 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H41 #20 H3 #19 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H42 #21 N1 #2 2.863 0.164 0.410 -0.246 0.000 3.563 0.030
H42 #21 C2 #5 3.581 -0.028 0.030 -0.058 0.000 3.599 0.028
H42 #21 C5 #8 3.189 0.043 0.190 -0.147 0.000 3.763 0.025
H42 #21 C6 #9 3.866 -0.024 0.018 -0.042 0.000 3.763 0.025
H42 #21 H3 #19 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H91 #22 O3 #12 3.409 -0.034 0.026 -0.060 0.000 3.325 0.035
H91 #22 C10 #15 2.714 0.406 0.755 -0.349 0.000 3.599 0.028
H91 #22 C11 #16 2.838 0.212 0.474 -0.262 0.000 3.599 0.028
H92 #23 C7 #10 3.240 -0.002 0.114 -0.116 0.000 3.633 0.027
H92 #23 O2 #11 3.474 -0.032 0.017 -0.050 0.000 3.280 0.036
H92 #23 O3 #12 2.662 0.207 0.507 -0.299 0.000 3.325 0.035
H92 #23 C10 #15 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H92 #23 C11 #16 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028
H93 #24 C7 #10 2.874 0.197 0.449 -0.251 0.000 3.633 0.027
H93 #24 O2 #11 2.487 0.486 0.920 -0.434 0.000 3.280 0.036
H93 #24 O3 #12 2.820 0.058 0.264 -0.206 0.000 3.325 0.035
H93 #24 C10 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H93 #24 C11 #16 2.787 0.281 0.576 -0.295 0.000 3.599 0.028
H101 #25 O3 #12 3.346 -0.035 0.032 -0.068 0.000 3.325 0.035
H101 #25 C9 #14 2.763 0.318 0.630 -0.312 0.000 3.599 0.028
H101 #25 C11 #16 2.763 0.318 0.630 -0.312 0.000 3.599 0.028
H101 #25 H91 #22 2.528 0.032 0.155 -0.123 0.000 2.970 0.022
H102 #26 C7 #10 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027
H102 #26 O3 #12 2.608 0.290 0.631 -0.341 0.000 3.325 0.035
H102 #26 C9 #14 2.741 0.356 0.683 -0.328 0.000 3.599 0.028
H102 #26 C11 #16 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H102 #26 H91 #22 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H102 #26 H92 #23 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H103 #27 C7 #10 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027
H103 #27 O3 #12 2.608 0.290 0.631 -0.341 0.000 3.325 0.035
H103 #27 C9 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H103 #27 C11 #16 2.741 0.356 0.683 -0.328 0.000 3.599 0.028
H111 #28 C7 #10 2.873 0.198 0.450 -0.252 0.000 3.633 0.027
H111 #28 O2 #11 2.488 0.485 0.919 -0.434 0.000 3.280 0.036
H111 #28 O3 #12 2.821 0.058 0.264 -0.206 0.000 3.325 0.035
H111 #28 C9 #14 2.787 0.281 0.575 -0.295 0.000 3.599 0.028
H111 #28 C10 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H111 #28 H93 #24 2.586 0.013 0.119 -0.106 0.000 2.970 0.022
H112 #29 O3 #12 3.410 -0.034 0.026 -0.060 0.000 3.325 0.035
H112 #29 C9 #14 2.838 0.212 0.475 -0.262 0.000 3.599 0.028
H112 #29 C10 #15 2.714 0.406 0.755 -0.349 0.000 3.599 0.028
H112 #29 H91 #22 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022
H112 #29 H101 #25 2.528 0.032 0.155 -0.123 0.000 2.970 0.022
H112 #29 H103 #27 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H113 #30 C7 #10 3.239 -0.001 0.115 -0.116 0.000 3.633 0.027
H113 #30 O2 #11 3.475 -0.032 0.017 -0.049 0.000 3.280 0.036
H113 #30 O3 #12 2.662 0.207 0.506 -0.299 0.000 3.325 0.035
H113 #30 C9 #14 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028
H113 #30 C10 #15 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H113 #30 H103 #27 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-(4-CARBAMOYLPHENYL)-1-METHYLTRIAZENE 1-OXIDE (ANTITUMOUR 981051409
New Structure Name/Conformational Index: DEFGIE
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OXN O2 #2 O=CN N1 #3 NC=C N2 #4 N=N
N3 #5 N2OX N4 #6 NC=O C1 #7 CB C2 #8 CB
C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB
C7 #13 CR C8 #14 C=ON H1 #15 HNCC H2 #16 HC
H3 #17 HC H41 #18 HNCO H42 #19 HNCO H5 #20 HC
H6 #21 HC H71 #22 HC H72 #23 HC H73 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 7 N1 #3 40 N2 #4 9
N3 #5 67 N4 #6 10 C1 #7 37 C2 #8 37
C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37
C7 #13 1 C8 #14 3 H1 #15 28 H2 #16 5
H3 #17 5 H41 #18 28 H42 #19 28 H5 #20 5
H6 #21 5 H71 #22 5 H72 #23 5 H73 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H41 #18 0.000 H42 #19 0.000 H5 #20 0.000
H6 #21 0.000 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.633 O2 #2 -0.570 N1 #3 -0.458 N2 #4 -0.249
N3 #5 0.741 N4 #6 -0.800 C1 #7 0.100 C2 #8 -0.150
C3 #9 -0.150 C4 #10 0.086 C5 #11 -0.150 C6 #12 -0.150
C7 #13 0.099 C8 #14 0.544 H1 #15 0.400 H2 #16 0.150
H3 #17 0.150 H41 #18 0.370 H42 #19 0.370 H5 #20 0.150
H6 #21 0.150 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 30.40443
Bond Stretching 2.26123
Angle Bending 5.67744
Out-of-Plane Bending -0.88802
Stretch-Bend 0.49257
Bond Torsion
Rotatable Bonds 9.42538
Ring Bonds 0.21690
Total Torsion 9.64227
Nonbonded
vdW Repulsion 47.91587
vdW Attraction -22.31444
Net vdW 25.60143
Electrostatic -12.38249
RMS gradient = 3.83E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N3 #5 32 67 0 1.281 1.269 0.012 0.075 7.926
O2 #2 C8 #14 7 3 0 1.224 1.222 0.002 0.005 12.950
N1 #3 N2 #4 40 9 0 1.368 1.352 0.016 0.078 4.382
N1 #3 C1 #7 40 37 0 1.405 1.398 0.007 0.024 6.168
N1 #3 H1 #15 40 28 0 1.025 1.018 0.007 0.026 6.576
N2 #4 N3 #5 9 67 0 1.278 1.258 0.020 0.192 6.752
N3 #5 C7 #13 67 1 0 1.466 1.459 0.007 0.014 4.188
N4 #6 C8 #14 10 3 0 1.368 1.369 -0.001 0.001 5.829
N4 #6 H41 #18 10 28 0 1.012 1.015 -0.003 0.003 6.663
N4 #6 H42 #19 10 28 0 1.009 1.015 -0.006 0.015 6.663
C1 #7 C2 #8 37 37 0 1.401 1.374 0.027 0.280 5.573
C1 #7 C6 #12 37 37 0 1.401 1.374 0.027 0.286 5.573
C2 #8 C3 #9 37 37 0 1.399 1.374 0.025 0.241 5.573
C2 #8 H2 #16 37 5 0 1.088 1.084 0.004 0.005 5.306
C3 #9 C4 #10 37 37 0 1.398 1.374 0.024 0.226 5.573
C3 #9 H3 #17 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #10 C5 #11 37 37 0 1.398 1.374 0.024 0.224 5.573
C4 #10 C8 #14 37 3 1 1.487 1.457 0.030 0.281 4.488
C5 #11 C6 #12 37 37 0 1.401 1.374 0.027 0.272 5.573
C5 #11 H5 #20 37 5 0 1.086 1.084 0.002 0.001 5.306
C6 #12 H6 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #13 H71 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #13 H72 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #13 H73 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.2612
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #3 C1 9 40 37 0 119.090 112.751 6.339 1.041 1.236
N2 N1 #3 H1 9 40 28 0 113.562 112.549 1.013 0.017 0.774
C1 N1 #3 H1 37 40 28 0 115.811 110.288 5.523 0.426 0.662
N1 N2 #4 N3 40 9 67 0 111.170 108.056 3.114 0.320 1.538
O1 N3 #5 N2 32 67 9 0 125.237 125.531 -0.294 0.003 1.325
O1 N3 #5 C7 32 67 1 0 119.415 119.589 -0.174 0.001 1.233
N2 N3 #5 C7 9 67 1 0 115.336 115.581 -0.245 0.002 1.178
C8 N4 #6 H41 3 10 28 0 115.555 120.277 -4.722 0.290 0.575
C8 N4 #6 H42 3 10 28 0 122.086 120.277 1.809 0.041 0.575
H41 N4 #6 H42 28 10 28 0 117.210 115.630 1.580 0.024 0.435
N1 C1 #7 C2 40 37 37 0 119.178 121.633 -2.455 0.140 1.045
N1 C1 #7 C6 40 37 37 0 122.400 121.633 0.767 0.013 1.045
C2 C1 #7 C6 37 37 37 0 118.157 119.977 -1.820 0.049 0.669
C1 C2 #8 C3 37 37 37 0 120.992 119.977 1.015 0.015 0.669
C1 C2 #8 H2 37 37 5 0 120.291 120.571 -0.280 0.001 0.563
C3 C2 #8 H2 37 37 5 0 118.717 120.571 -1.854 0.043 0.563
C2 C3 #9 C4 37 37 37 0 120.285 119.977 0.308 0.001 0.669
C2 C3 #9 H3 37 37 5 0 119.559 120.571 -1.012 0.013 0.563
C4 C3 #9 H3 37 37 5 0 120.155 120.571 -0.416 0.002 0.563
C3 C4 #10 C5 37 37 37 0 119.286 119.977 -0.691 0.007 0.669
C3 C4 #10 C8 37 37 3 1 118.393 114.475 3.918 0.261 0.798
C5 C4 #10 C8 37 37 3 1 122.302 114.475 7.827 1.013 0.798
C4 C5 #11 C6 37 37 37 0 120.050 119.977 0.073 0.000 0.669
C4 C5 #11 H5 37 37 5 0 121.273 120.571 0.702 0.006 0.563
C6 C5 #11 H5 37 37 5 0 118.644 120.571 -1.927 0.046 0.563
C1 C6 #12 C5 37 37 37 0 121.147 119.977 1.170 0.020 0.669
C1 C6 #12 H6 37 37 5 0 120.096 120.571 -0.475 0.003 0.563
C5 C6 #12 H6 37 37 5 0 118.753 120.571 -1.818 0.041 0.563
N3 C7 #13 H71 67 1 5 0 109.212 106.474 2.738 0.118 0.732
N3 C7 #13 H72 67 1 5 0 108.534 106.474 2.060 0.067 0.732
N3 C7 #13 H73 67 1 5 0 108.640 106.474 2.166 0.074 0.732
H71 C7 #13 H72 5 1 5 0 109.882 108.836 1.046 0.012 0.516
H71 C7 #13 H73 5 1 5 0 109.797 108.836 0.961 0.010 0.516
H72 C7 #13 H73 5 1 5 0 110.739 108.836 1.903 0.040 0.516
O2 C8 #14 N4 7 3 10 0 120.671 127.152 -6.481 0.873 0.907
O2 C8 #14 C4 7 3 37 1 121.761 119.968 1.793 0.051 0.734
N4 C8 #14 C4 10 3 37 1 117.538 112.495 5.043 0.592 1.101
TOTAL ANGLE STRAIN ENERGY = 5.6774
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #3 C1 9 40 37 0 119.090 6.339 0.016 0.076 0.300
C1 N1 #3 N2 37 40 9 0 119.090 6.339 0.007 0.036 0.300
N2 N1 #3 H1 9 40 28 0 113.562 1.013 0.016 0.012 0.300
H1 N1 #3 N2 28 40 9 0 113.562 1.013 0.007 0.002 0.100
C1 N1 #3 H1 37 40 28 0 115.811 5.523 0.007 0.044 0.423
H1 N1 #3 C1 28 40 37 0 115.811 5.523 0.007 0.019 0.186
N1 N2 #4 N3 40 9 67 0 111.170 3.114 0.016 0.037 0.300
N3 N2 #4 N1 67 9 40 0 111.170 3.114 0.020 0.048 0.300
O1 N3 #5 N2 32 67 9 0 125.237 -0.294 0.012 -0.003 0.300
N2 N3 #5 O1 9 67 32 0 125.237 -0.294 0.020 -0.004 0.300
O1 N3 #5 C7 32 67 1 0 119.415 -0.174 0.012 -0.002 0.300
C7 N3 #5 O1 1 67 32 0 119.415 -0.174 0.007 -0.001 0.300
N2 N3 #5 C7 9 67 1 0 115.336 -0.245 0.020 -0.004 0.300
C7 N3 #5 N2 1 67 9 0 115.336 -0.245 0.007 -0.001 0.300
C8 N4 #6 H41 3 10 28 0 115.555 -4.722 -0.001 0.002 0.137
H41 N4 #6 C8 28 10 3 0 115.555 -4.722 -0.003 0.002 0.066
C8 N4 #6 H42 3 10 28 0 122.086 1.809 -0.001 -0.001 0.137
H42 N4 #6 C8 28 10 3 0 122.086 1.809 -0.006 -0.002 0.066
H41 N4 #6 H42 28 10 28 0 117.210 1.580 -0.003 -0.001 0.081
H42 N4 #6 H41 28 10 28 0 117.210 1.580 -0.006 -0.002 0.081
N1 C1 #7 C2 40 37 37 0 119.178 -2.455 0.007 -0.041 0.901
C2 C1 #7 N1 37 37 40 0 119.178 -2.455 0.027 -0.072 0.429
N1 C1 #7 C6 40 37 37 0 122.400 0.767 0.007 0.013 0.901
C6 C1 #7 N1 37 37 40 0 122.400 0.767 0.027 0.023 0.429
C2 C1 #7 C6 37 37 37 0 118.157 -1.820 0.027 0.051 -0.411
C6 C1 #7 C2 37 37 37 0 118.157 -1.820 0.027 0.052 -0.411
C1 C2 #8 C3 37 37 37 0 120.992 1.015 0.027 -0.028 -0.411
C3 C2 #8 C1 37 37 37 0 120.992 1.015 0.025 -0.026 -0.411
C1 C2 #8 H2 37 37 5 0 120.291 -0.280 0.027 -0.005 0.250
H2 C2 #8 C1 5 37 37 0 120.291 -0.280 0.004 -0.001 0.279
C3 C2 #8 H2 37 37 5 0 118.717 -1.854 0.025 -0.029 0.250
H2 C2 #8 C3 5 37 37 0 118.717 -1.854 0.004 -0.005 0.279
C2 C3 #9 C4 37 37 37 0 120.285 0.308 0.025 -0.008 -0.411
C4 C3 #9 C2 37 37 37 0 120.285 0.308 0.024 -0.008 -0.411
C2 C3 #9 H3 37 37 5 0 119.559 -1.012 0.025 -0.016 0.250
H3 C3 #9 C2 5 37 37 0 119.559 -1.012 0.005 -0.003 0.279
C4 C3 #9 H3 37 37 5 0 120.155 -0.416 0.024 -0.006 0.250
H3 C3 #9 C4 5 37 37 0 120.155 -0.416 0.005 -0.001 0.279
C3 C4 #10 C5 37 37 37 0 119.286 -0.691 0.024 0.017 -0.411
C5 C4 #10 C3 37 37 37 0 119.286 -0.691 0.024 0.017 -0.411
C3 C4 #10 C8 37 37 3 1 118.393 3.918 0.024 0.052 0.217
C8 C4 #10 C3 3 37 37 1 118.393 3.918 0.030 0.054 0.179
C5 C4 #10 C8 37 37 3 1 122.302 7.827 0.024 0.103 0.217
C8 C4 #10 C5 3 37 37 1 122.302 7.827 0.030 0.107 0.179
C4 C5 #11 C6 37 37 37 0 120.050 0.073 0.024 -0.002 -0.411
C6 C5 #11 C4 37 37 37 0 120.050 0.073 0.027 -0.002 -0.411
C4 C5 #11 H5 37 37 5 0 121.273 0.702 0.024 0.011 0.250
H5 C5 #11 C4 5 37 37 0 121.273 0.702 0.002 0.001 0.279
C6 C5 #11 H5 37 37 5 0 118.644 -1.927 0.027 -0.032 0.250
H5 C5 #11 C6 5 37 37 0 118.644 -1.927 0.002 -0.002 0.279
C1 C6 #12 C5 37 37 37 0 121.147 1.170 0.027 -0.033 -0.411
C5 C6 #12 C1 37 37 37 0 121.147 1.170 0.027 -0.032 -0.411
C1 C6 #12 H6 37 37 5 0 120.096 -0.475 0.027 -0.008 0.250
H6 C6 #12 C1 5 37 37 0 120.096 -0.475 0.003 -0.001 0.279
C5 C6 #12 H6 37 37 5 0 118.753 -1.818 0.027 -0.031 0.250
H6 C6 #12 C5 5 37 37 0 118.753 -1.818 0.003 -0.004 0.279
N3 C7 #13 H71 67 1 5 0 109.212 2.738 0.007 0.014 0.300
H71 C7 #13 N3 5 1 67 0 109.212 2.738 0.000 0.000 0.100
N3 C7 #13 H72 67 1 5 0 108.534 2.060 0.007 0.011 0.300
H72 C7 #13 N3 5 1 67 0 108.534 2.060 0.000 0.000 0.100
N3 C7 #13 H73 67 1 5 0 108.640 2.166 0.007 0.011 0.300
H73 C7 #13 N3 5 1 67 0 108.640 2.166 0.000 0.000 0.100
H71 C7 #13 H72 5 1 5 0 109.882 1.046 0.000 0.000 0.115
H72 C7 #13 H71 5 1 5 0 109.882 1.046 0.000 0.000 0.115
H71 C7 #13 H73 5 1 5 0 109.797 0.961 0.000 0.000 0.115
H73 C7 #13 H71 5 1 5 0 109.797 0.961 0.000 0.000 0.115
H72 C7 #13 H73 5 1 5 0 110.739 1.903 0.000 0.000 0.115
H73 C7 #13 H72 5 1 5 0 110.739 1.903 0.000 0.000 0.115
O2 C8 #14 N4 7 3 10 0 120.671 -6.481 0.002 -0.029 0.771
N4 C8 #14 O2 10 3 7 0 120.671 -6.481 -0.001 0.007 0.353
O2 C8 #14 C4 7 3 37 2 121.761 1.793 0.002 0.007 0.707
C4 C8 #14 O2 37 3 7 2 121.761 1.793 0.030 0.001 0.007
N4 C8 #14 C4 10 3 37 2 117.538 5.043 -0.001 -0.004 0.300
C4 C8 #14 N4 37 3 10 2 117.538 5.043 0.030 0.115 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4926
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #15 9 40 37 28 34.502 -0.130 -0.005
N2 N1 H1 C1 #7 9 40 28 37 -32.684 -0.117 -0.005
C1 N1 H1 N2 #4 37 40 28 9 33.356 -0.122 -0.005
O1 N3 N2 C7 #13 32 67 9 1 -1.138 0.002 0.070
O1 N3 C7 N2 #4 32 67 1 9 1.067 0.002 0.070
N2 N3 C7 O1 #1 9 67 1 32 -1.028 0.002 0.070
C8 N4 H41 H42 #19 3 10 28 28 -21.888 -0.200 -0.019
C8 N4 H42 H41 #18 3 10 28 28 23.389 -0.228 -0.019
H41 N4 H42 C8 #14 28 10 28 3 -22.221 -0.206 -0.019
N1 C1 C2 C6 #12 40 37 37 37 5.086 0.026 0.046
N1 C1 C6 C2 #8 40 37 37 37 -5.259 0.028 0.046
C2 C1 C6 N1 #3 37 37 37 40 5.036 0.026 0.046
C1 C2 C3 H2 #16 37 37 37 5 -0.097 0.000 0.015
C1 C2 H2 C3 #9 37 37 5 37 0.096 0.000 0.015
C3 C2 H2 C1 #7 37 37 5 37 -0.095 0.000 0.015
C2 C3 C4 H3 #17 37 37 37 5 -0.283 0.000 0.015
C2 C3 H3 C4 #10 37 37 5 37 0.281 0.000 0.015
C4 C3 H3 C2 #8 37 37 5 37 -0.282 0.000 0.015
C3 C4 C5 C8 #14 37 37 37 3 -1.371 0.001 0.027
C3 C4 C8 C5 #11 37 37 3 37 1.360 0.001 0.027
C5 C4 C8 C3 #9 37 37 3 37 -1.415 0.001 0.027
C4 C5 C6 H5 #20 37 37 37 5 -1.837 0.001 0.015
C4 C5 H5 C6 #12 37 37 5 37 1.861 0.001 0.015
C6 C5 H5 C4 #10 37 37 5 37 -1.812 0.001 0.015
C1 C6 C5 H6 #21 37 37 37 5 0.634 0.000 0.015
C1 C6 H6 C5 #11 37 37 5 37 -0.627 0.000 0.015
C5 C6 H6 C1 #7 37 37 5 37 0.619 0.000 0.015
O2 C8 N4 C4 #10 7 3 10 37 -1.727 0.008 0.116
O2 C8 C4 N4 #6 7 3 37 10 1.747 0.008 0.116
N4 C8 C4 O2 #2 10 3 37 7 -1.675 0.007 0.116
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8880
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N3 #5 N2 #4 N1 32 67 9 40 0 -2.527 0.023 0.000 12.000 0.000
O1 N3 #5 C7 #13 H71 32 67 1 5 0 3.082 0.000 0.000 0.000 0.000
O1 N3 #5 C7 #13 H72 32 67 1 5 0 -116.699 0.000 0.000 0.000 0.000
O1 N3 #5 C7 #13 H73 32 67 1 5 0 122.821 0.000 0.000 0.000 0.000
O2 C8 #14 N4 #6 H41 7 3 10 28 0 6.374 1.050 1.435 4.975 -0.454
O2 C8 #14 N4 #6 H42 7 3 10 28 0 160.269 0.498 1.435 4.975 -0.454
O2 C8 #14 C4 #10 C3 7 3 37 37 1 -19.104 0.242 0.000 2.256 0.000
O2 C8 #14 C4 #10 C5 7 3 37 37 1 159.287 0.282 0.000 2.256 0.000
N1 N2 #4 N3 #5 C7 40 9 67 1 0 178.732 0.006 0.000 12.000 0.000
N1 C1 #7 C2 #8 C3 40 37 37 37 0 -177.142 0.017 0.000 7.000 0.000
N1 C1 #7 C2 #8 H2 40 37 37 5 0 2.745 0.016 0.000 7.000 0.000
N1 C1 #7 C6 #12 C5 40 37 37 37 0 176.975 0.019 0.000 7.000 0.000
N1 C1 #7 C6 #12 H6 40 37 37 5 0 -2.293 0.011 0.000 7.000 0.000
N2 N1 #3 C1 #7 C2 9 40 37 37 0 -165.761 0.242 0.000 4.000 0.000
N2 N1 #3 C1 #7 C6 9 40 37 37 0 20.265 0.480 0.000 4.000 0.000
N2 N3 #5 C7 #13 H71 9 67 1 5 0 -178.099 0.000 0.000 0.000 0.000
N2 N3 #5 C7 #13 H72 9 67 1 5 0 62.121 0.000 0.000 0.000 0.000
N2 N3 #5 C7 #13 H73 9 67 1 5 0 -58.360 0.000 0.000 0.000 0.000
N3 N2 #4 N1 #3 C1 67 9 40 37 0 151.789 0.804 0.000 3.600 0.000
N3 N2 #4 N1 #3 H1 67 9 40 28 0 9.956 0.108 0.000 3.600 0.000
N4 C8 #14 C4 #10 C3 10 3 37 37 1 158.925 0.323 0.000 2.500 0.000
N4 C8 #14 C4 #10 C5 10 3 37 37 1 -22.683 0.372 0.000 2.500 0.000
C1 C2 #8 C3 #9 C4 37 37 37 37 0 0.717 0.001 0.000 7.000 0.000
C1 C2 #8 C3 #9 H3 37 37 37 5 0 -179.608 0.000 0.000 7.000 0.000
C1 C6 #12 C5 #11 C4 37 37 37 37 0 -0.770 0.001 0.000 7.000 0.000
C1 C6 #12 C5 #11 H5 37 37 37 5 0 -178.677 0.004 0.000 7.000 0.000
C2 C1 #7 N1 #3 H1 37 37 40 28 0 -24.754 3.275 0.715 2.628 3.355
C2 C1 #7 C6 #12 C5 37 37 37 37 0 2.942 0.018 0.000 7.000 0.000
C2 C1 #7 C6 #12 H6 37 37 37 5 0 -176.325 0.029 0.000 7.000 0.000
C2 C3 #9 C4 #10 C5 37 37 37 37 0 1.519 0.005 0.000 7.000 0.000
C2 C3 #9 C4 #10 C8 37 37 37 3 0 179.960 0.000 0.000 7.000 0.000
C3 C2 #8 C1 #7 C6 37 37 37 37 0 -2.913 0.018 0.000 7.000 0.000
C3 C4 #10 C5 #11 C6 37 37 37 37 0 -1.490 0.005 0.000 7.000 0.000
C3 C4 #10 C5 #11 H5 37 37 37 5 0 176.360 0.028 0.000 7.000 0.000
C4 C3 #9 C2 #8 H2 37 37 37 5 0 -179.172 0.001 0.000 7.000 0.000
C4 C5 #11 C6 #12 H6 37 37 37 5 0 178.507 0.005 0.000 7.000 0.000
C4 C8 #14 N4 #6 H41 37 3 10 28 2 -171.679 0.126 0.000 6.000 0.000
C4 C8 #14 N4 #6 H42 37 3 10 28 2 -17.783 0.560 0.000 6.000 0.000
C5 C4 #10 C3 #9 H3 37 37 37 5 0 -178.155 0.007 0.000 7.000 0.000
C6 C1 #7 N1 #3 H1 37 37 40 28 0 161.273 1.034 0.715 2.628 3.355
C6 C1 #7 C2 #8 H2 37 37 37 5 0 176.975 0.019 0.000 7.000 0.000
C6 C5 #11 C4 #10 C8 37 37 37 3 0 -179.868 0.000 0.000 7.000 0.000
C8 C4 #10 C3 #9 H3 3 37 37 5 0 0.287 0.000 0.000 7.000 0.000
C8 C4 #10 C5 #11 H5 3 37 37 5 0 -2.018 0.009 0.000 7.000 0.000
H2 C2 #8 C3 #9 H3 5 37 37 5 0 0.503 0.001 0.000 7.000 0.000
H5 C5 #11 C6 #12 H6 5 37 37 5 0 0.600 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.6423
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
22.644 25.601 47.916 -22.314 -12.382 9.425
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O1 #1 2.522 4.030 5.944 -1.915 28.071 3.767 0.072
C1 #7 O1 #1 3.835 -0.062 0.095 -0.157 -5.411 3.955 0.064
C1 #7 N3 #5 3.439 0.097 0.477 -0.380 5.290 4.035 0.067
C2 #8 O2 #2 4.219 -0.051 0.023 -0.075 6.651 3.916 0.061
C2 #8 N2 #4 3.653 -0.029 0.217 -0.246 2.512 4.015 0.066
C2 #8 N3 #5 4.519 -0.049 0.015 -0.064 -8.079 4.035 0.067
C3 #9 O2 #2 2.828 1.513 2.511 -0.998 7.398 3.916 0.061
C3 #9 N1 #3 3.710 -0.036 0.207 -0.243 4.551 4.055 0.068
C3 #9 N4 #6 3.677 -0.026 0.230 -0.257 8.018 4.055 0.068
C4 #10 N1 #3 4.230 -0.064 0.039 -0.103 -3.063 4.055 0.068
C4 #10 C1 #7 2.826 3.553 5.280 -1.727 0.747 4.193 0.068
C5 #11 O2 #2 3.615 -0.039 0.166 -0.205 5.810 3.916 0.061
C5 #11 N1 #3 3.738 -0.042 0.188 -0.231 4.516 4.055 0.068
C5 #11 N2 #4 4.247 -0.060 0.032 -0.092 2.886 4.015 0.066
C5 #11 N4 #6 2.906 1.851 3.022 -1.171 10.112 4.055 0.068
C5 #11 C2 #8 2.788 4.053 5.933 -1.880 1.974 4.193 0.068
C6 #12 N2 #4 2.852 1.995 3.204 -1.209 3.205 4.015 0.066
C6 #12 N3 #5 4.082 -0.067 0.058 -0.125 -8.933 4.035 0.067
C6 #12 N4 #6 4.292 -0.061 0.033 -0.094 9.177 4.055 0.068
C6 #12 C3 #9 2.784 4.113 6.011 -1.899 1.977 4.193 0.068
C7 #13 N1 #3 3.538 -0.023 0.246 -0.270 -3.147 3.914 0.070
C7 #13 C1 #7 4.673 -0.043 0.011 -0.054 0.696 4.075 0.067
C8 #14 C1 #7 4.313 -0.061 0.034 -0.095 4.139 4.095 0.067
C8 #14 C2 #8 3.773 -0.041 0.187 -0.228 -5.314 4.095 0.067
C8 #14 C6 #12 3.805 -0.048 0.169 -0.216 -5.270 4.095 0.067
H1 #15 O1 #1 2.034 0.078 0.219 -0.141 -40.351 2.494 0.019
H1 #15 N3 #5 2.261 0.007 0.090 -0.083 31.941 2.582 0.017
H1 #15 C2 #8 2.593 0.394 0.759 -0.364 -5.654 3.403 0.031
H1 #15 C6 #12 3.331 -0.031 0.041 -0.072 -4.420 3.403 0.031
H2 #16 N1 #3 2.651 0.513 0.916 -0.403 -6.334 3.563 0.030
H2 #16 C4 #10 3.402 -0.005 0.095 -0.100 0.933 3.793 0.025
H2 #16 C5 #11 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H2 #16 C6 #12 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H2 #16 H1 #15 2.408 0.020 0.131 -0.111 8.107 2.792 0.021
H3 #17 O2 #2 2.542 0.357 0.735 -0.378 -10.954 3.280 0.036
H3 #17 C1 #7 3.417 -0.007 0.090 -0.097 1.077 3.793 0.025
H3 #17 C5 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #17 C6 #12 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H3 #17 C8 #14 2.678 0.534 0.929 -0.395 7.448 3.633 0.027
H3 #17 H2 #16 2.459 0.066 0.213 -0.147 2.234 2.970 0.022
H41 #18 O2 #2 2.436 -0.019 0.020 -0.039 -21.133 2.443 0.019
H41 #18 C4 #10 3.342 -0.031 0.039 -0.070 2.342 3.403 0.031
H42 #19 C4 #10 2.653 0.283 0.597 -0.315 2.938 3.403 0.031
H42 #19 C5 #11 2.681 0.240 0.534 -0.294 -6.748 3.403 0.031
H5 #20 N4 #6 2.647 0.524 0.931 -0.407 -14.776 3.563 0.030
H5 #20 C1 #7 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #20 C2 #8 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #20 C3 #9 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H5 #20 C8 #14 2.776 0.332 0.645 -0.313 7.187 3.633 0.027
H5 #20 H42 #19 2.217 0.142 0.331 -0.189 8.130 2.792 0.021
H6 #21 N1 #3 2.711 0.381 0.730 -0.349 -6.196 3.563 0.030
H6 #21 N2 #4 2.564 0.627 1.084 -0.457 -4.744 3.489 0.031
H6 #21 N3 #5 3.806 -0.026 0.011 -0.037 9.571 3.526 0.030
H6 #21 C2 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #21 C3 #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H6 #21 C4 #10 3.401 -0.004 0.096 -0.100 0.933 3.793 0.025
H6 #21 H5 #20 2.444 0.075 0.228 -0.153 2.247 2.970 0.022
H71 #22 O1 #1 2.456 0.762 1.292 -0.531 0.000 3.368 0.034
H71 #22 N2 #4 3.227 -0.021 0.083 -0.104 0.000 3.489 0.031
H72 #23 O1 #1 3.053 -0.013 0.117 -0.131 0.000 3.368 0.034
H72 #23 N2 #4 2.619 0.479 0.879 -0.399 0.000 3.489 0.031
H73 #24 O1 #1 3.089 -0.019 0.102 -0.121 0.000 3.368 0.034
H73 #24 N1 #3 3.857 -0.025 0.011 -0.035 0.000 3.563 0.030
H73 #24 N2 #4 2.595 0.542 0.966 -0.424 0.000 3.489 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,4-DIACETYL-3,6-DINITROTETRAHYDROIMIDAZO(4,5-D)IMIDAZOLE-2 981051409
New Structure Name/Conformational Index: DEFLEF
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 2
PI PAIR ON SP2-N 8
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 13
PI PAIR ON SP2-N 19
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C7 #1 CR N1 #2 NC=O N11 #3 NO2 O12 #4 O2N
O13 #5 O2N C2 #6 CONN O21 #7 O=CN N3 #8 NC=O
C31 #9 C=ON C33 #10 CR O32 #11 O=CN C8 #12 CR
N4 #13 NC=O N41 #14 NO2 O43 #15 O2N O42 #16 O2N
C5 #17 CONN O51 #18 O=CN N6 #19 NC=O C61 #20 C=ON
C62 #21 CR O63 #22 O=CN H1 #23 HC H2 #24 HC
H3 #25 HC H4 #26 HC H5 #27 HC H6 #28 HC
H7 #29 HC H8 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C7 #1 1 N1 #2 10 N11 #3 45 O12 #4 32
O13 #5 32 C2 #6 3 O21 #7 7 N3 #8 10
C31 #9 3 C33 #10 1 O32 #11 7 C8 #12 1
N4 #13 10 N41 #14 45 O43 #15 32 O42 #16 32
C5 #17 3 O51 #18 7 N6 #19 10 C61 #20 3
C62 #21 1 O63 #22 7 H1 #23 5 H2 #24 5
H3 #25 5 H4 #26 5 H5 #27 5 H6 #28 5
H7 #29 5 H8 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C7 #1 0.000 N1 #2 0.000 N11 #3 0.000 O12 #4 0.000
O13 #5 0.000 C2 #6 0.000 O21 #7 0.000 N3 #8 0.000
C31 #9 0.000 C33 #10 0.000 O32 #11 0.000 C8 #12 0.000
N4 #13 0.000 N41 #14 0.000 O43 #15 0.000 O42 #16 0.000
C5 #17 0.000 O51 #18 0.000 N6 #19 0.000 C61 #20 0.000
C62 #21 0.000 O63 #22 0.000 H1 #23 0.000 H2 #24 0.000
H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000
H7 #29 0.000 H8 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C7 #1 0.600 N1 #2 -0.344 N11 #3 1.024 O12 #4 -0.520
O13 #5 -0.520 C2 #6 0.690 O21 #7 -0.570 N3 #8 -0.420
C31 #9 0.569 C33 #10 0.061 O32 #11 -0.570 C8 #12 0.600
N4 #13 -0.344 N41 #14 1.024 O43 #15 -0.520 O42 #16 -0.520
C5 #17 0.690 O51 #18 -0.570 N6 #19 -0.420 C61 #20 0.569
C62 #21 0.061 O63 #22 -0.570 H1 #23 0.000 H2 #24 0.000
H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000
H7 #29 0.000 H8 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -296.27655
Bond Stretching 2.72260
Angle Bending 31.14621
Out-of-Plane Bending -4.93534
Stretch-Bend -4.33478
Bond Torsion
Rotatable Bonds 10.60849
Ring Bonds 18.44894
Total Torsion 29.05743
Nonbonded
vdW Repulsion 74.56409
vdW Attraction -43.85332
Net vdW 30.71076
Electrostatic -380.64342
RMS gradient = 4.12E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C7 #1 N1 #2 1 10 0 1.435 1.436 -0.001 0.001 4.664
C7 #1 C8 #12 1 1 0 1.537 1.508 0.029 0.238 4.258
C7 #1 N6 #19 1 10 0 1.451 1.436 0.015 0.072 4.664
C7 #1 H2 #24 1 5 0 1.097 1.093 0.004 0.007 4.766
N1 #2 N11 #3 10 45 0 1.389 1.402 -0.013 0.043 3.524
N1 #2 C2 #6 10 3 0 1.385 1.369 0.016 0.110 5.829
N11 #3 O12 #4 45 32 0 1.230 1.233 -0.003 0.005 9.420
N11 #3 O13 #5 45 32 0 1.226 1.233 -0.007 0.037 9.420
C2 #6 O21 #7 3 7 0 1.219 1.222 -0.003 0.010 12.950
C2 #6 N3 #8 3 10 0 1.414 1.369 0.045 0.780 5.829
N3 #8 C31 #9 10 3 0 1.380 1.369 0.011 0.051 5.829
N3 #8 C8 #12 10 1 0 1.451 1.436 0.015 0.072 4.664
C31 #9 C33 #10 3 1 0 1.506 1.492 0.014 0.061 4.190
C31 #9 O32 #11 3 7 0 1.230 1.222 0.008 0.065 12.950
C33 #10 H6 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C33 #10 H7 #29 1 5 0 1.094 1.093 0.001 0.000 4.766
C33 #10 H8 #30 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #12 N4 #13 1 10 0 1.435 1.436 -0.001 0.001 4.664
C8 #12 H1 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
N4 #13 N41 #14 10 45 0 1.389 1.402 -0.013 0.043 3.524
N4 #13 C5 #17 10 3 0 1.385 1.369 0.016 0.110 5.829
N41 #14 O43 #15 45 32 0 1.230 1.233 -0.003 0.005 9.420
N41 #14 O42 #16 45 32 0 1.226 1.233 -0.007 0.037 9.420
C5 #17 O51 #18 3 7 0 1.219 1.222 -0.003 0.010 12.950
C5 #17 N6 #19 3 10 0 1.414 1.369 0.045 0.781 5.829
N6 #19 C61 #20 10 3 0 1.380 1.369 0.011 0.050 5.829
C61 #20 C62 #21 3 1 0 1.507 1.492 0.015 0.062 4.190
C61 #20 O63 #22 3 7 0 1.230 1.222 0.008 0.065 12.950
C62 #21 H3 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C62 #21 H4 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C62 #21 H5 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.7226
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C7 #1 C8 10 1 1 0 101.554 109.960 -8.406 1.722 1.050
N1 C7 #1 N6 10 1 10 0 114.639 111.995 2.644 0.179 1.191
N1 C7 #1 H2 10 1 5 0 109.135 107.646 1.489 0.036 0.740
C8 C7 #1 N6 1 1 10 0 105.040 109.960 -4.920 0.576 1.050
C8 C7 #1 H2 1 1 5 0 110.670 110.549 0.121 0.000 0.636
N6 C7 #1 H2 10 1 5 0 114.868 107.646 7.222 0.803 0.740
C7 N1 #2 N11 1 10 45 0 118.787 109.599 9.188 2.196 1.268
C7 N1 #2 C2 1 10 3 0 112.277 119.600 -7.323 1.015 0.821
N11 N1 #2 C2 45 10 3 0 122.747 113.447 9.300 2.149 1.212
N1 N11 #3 O12 10 45 32 0 114.681 112.194 2.487 0.210 1.578
N1 N11 #3 O13 10 45 32 0 117.004 112.194 4.810 0.773 1.578
O12 N11 #3 O13 32 45 32 0 128.296 128.036 0.260 0.002 1.467
N1 C2 #6 O21 10 3 7 0 128.640 127.152 1.488 0.044 0.907
N1 C2 #6 N3 10 3 10 0 107.550 114.923 -7.373 2.020 1.612
O21 C2 #6 N3 7 3 10 0 123.777 127.152 -3.375 0.232 0.907
C2 N3 #8 C31 3 10 3 0 119.188 120.274 -1.086 0.018 0.709
C2 N3 #8 C8 3 10 1 0 108.859 119.600 -10.741 2.232 0.821
C31 N3 #8 C8 3 10 1 0 117.982 119.600 -1.618 0.048 0.821
N3 C31 #9 C33 10 3 1 0 116.747 112.735 4.012 0.338 0.984
N3 C31 #9 O32 10 3 7 0 121.489 127.152 -5.663 0.663 0.907
C33 C31 #9 O32 1 3 7 0 121.685 124.410 -2.725 0.156 0.938
C31 C33 #10 H6 3 1 5 0 109.722 108.385 1.337 0.025 0.650
C31 C33 #10 H7 3 1 5 0 108.929 108.385 0.544 0.004 0.650
C31 C33 #10 H8 3 1 5 0 111.015 108.385 2.630 0.097 0.650
H6 C33 #10 H7 5 1 5 0 109.344 108.836 0.508 0.003 0.516
H6 C33 #10 H8 5 1 5 0 110.087 108.836 1.251 0.018 0.516
H7 C33 #10 H8 5 1 5 0 107.699 108.836 -1.137 0.015 0.516
C7 C8 #12 N3 1 1 10 0 105.036 109.960 -4.924 0.577 1.050
C7 C8 #12 N4 1 1 10 0 101.549 109.960 -8.411 1.724 1.050
C7 C8 #12 H1 1 1 5 0 110.678 110.549 0.129 0.000 0.636
N3 C8 #12 N4 10 1 10 0 114.634 111.995 2.639 0.178 1.191
N3 C8 #12 H1 10 1 5 0 114.877 107.646 7.231 0.805 0.740
N4 C8 #12 H1 10 1 5 0 109.132 107.646 1.486 0.035 0.740
C8 N4 #13 N41 1 10 45 0 118.783 109.599 9.184 2.194 1.268
C8 N4 #13 C5 1 10 3 0 112.278 119.600 -7.322 1.014 0.821
N41 N4 #13 C5 45 10 3 0 122.750 113.447 9.303 2.150 1.212
N4 N41 #14 O43 10 45 32 0 114.682 112.194 2.488 0.210 1.578
N4 N41 #14 O42 10 45 32 0 116.997 112.194 4.803 0.771 1.578
O43 N41 #14 O42 32 45 32 0 128.301 128.036 0.265 0.002 1.467
N4 C5 #17 O51 10 3 7 0 128.637 127.152 1.485 0.043 0.907
N4 C5 #17 N6 10 3 10 0 107.550 114.923 -7.373 2.020 1.612
O51 C5 #17 N6 7 3 10 0 123.780 127.152 -3.372 0.231 0.907
C7 N6 #19 C5 1 10 3 0 108.856 119.600 -10.744 2.233 0.821
C7 N6 #19 C61 1 10 3 0 117.989 119.600 -1.611 0.047 0.821
C5 N6 #19 C61 3 10 3 0 119.193 120.274 -1.081 0.018 0.709
N6 C61 #20 C62 10 3 1 0 116.745 112.735 4.010 0.337 0.984
N6 C61 #20 O63 10 3 7 0 121.491 127.152 -5.661 0.662 0.907
C62 C61 #20 O63 1 3 7 0 121.685 124.410 -2.725 0.156 0.938
C61 C62 #21 H3 3 1 5 0 109.714 108.385 1.329 0.025 0.650
C61 C62 #21 H4 3 1 5 0 108.922 108.385 0.537 0.004 0.650
C61 C62 #21 H5 3 1 5 0 111.018 108.385 2.633 0.097 0.650
H3 C62 #21 H4 5 1 5 0 109.344 108.836 0.508 0.003 0.516
H3 C62 #21 H5 5 1 5 0 110.091 108.836 1.255 0.018 0.516
H4 C62 #21 H5 5 1 5 0 107.707 108.836 -1.129 0.015 0.516
TOTAL ANGLE STRAIN ENERGY = 31.1462
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C7 #1 C8 10 1 1 0 101.554 -8.406 -0.001 0.011 0.338
C8 C7 #1 N1 1 1 10 0 101.554 -8.406 0.029 -0.113 0.187
N1 C7 #1 N6 10 1 10 0 114.639 2.644 -0.001 -0.003 0.300
N6 C7 #1 N1 10 1 10 0 114.639 2.644 0.015 0.030 0.300
N1 C7 #1 H2 10 1 5 0 109.135 1.489 -0.001 -0.001 0.261
H2 C7 #1 N1 5 1 10 0 109.135 1.489 0.004 0.001 0.043
C8 C7 #1 N6 1 1 10 0 105.040 -4.920 0.029 -0.066 0.187
N6 C7 #1 C8 10 1 1 0 105.040 -4.920 0.015 -0.062 0.338
C8 C7 #1 H2 1 1 5 0 110.670 0.121 0.029 0.002 0.227
H2 C7 #1 C8 5 1 1 0 110.670 0.121 0.004 0.000 0.070
N6 C7 #1 H2 10 1 5 0 114.868 7.222 0.015 0.071 0.261
H2 C7 #1 N6 5 1 10 0 114.868 7.222 0.004 0.003 0.043
C7 N1 #2 N11 1 10 45 0 118.787 9.188 -0.001 -0.010 0.300
N11 N1 #2 C7 45 10 1 0 118.787 9.188 -0.013 -0.089 0.300
C7 N1 #2 C2 1 10 3 0 112.277 -7.323 -0.001 -0.001 -0.021
C2 N1 #2 C7 3 10 1 0 112.277 -7.323 0.016 -0.103 0.340
N11 N1 #2 C2 45 10 3 0 122.747 9.300 -0.013 -0.090 0.300
C2 N1 #2 N11 3 10 45 0 122.747 9.300 0.016 0.115 0.300
N1 N11 #3 O12 10 45 32 0 114.681 2.487 -0.013 -0.024 0.300
O12 N11 #3 N1 32 45 10 0 114.681 2.487 -0.003 -0.005 0.300
N1 N11 #3 O13 10 45 32 0 117.004 4.810 -0.013 -0.047 0.300
O13 N11 #3 N1 32 45 10 0 117.004 4.810 -0.007 -0.027 0.300
O12 N11 #3 O13 32 45 32 0 128.296 0.260 -0.003 -0.001 0.300
O13 N11 #3 O12 32 45 32 0 128.296 0.260 -0.007 -0.001 0.300
N1 C2 #6 O21 10 3 7 0 128.640 1.488 0.016 0.022 0.353
O21 C2 #6 N1 7 3 10 0 128.640 1.488 -0.003 -0.009 0.771
N1 C2 #6 N3 10 3 10 0 107.550 -7.373 0.016 -0.320 1.050
N3 C2 #6 N1 10 3 10 0 107.550 -7.373 0.045 -0.877 1.050
O21 C2 #6 N3 7 3 10 0 123.777 -3.375 -0.003 0.021 0.771
N3 C2 #6 O21 10 3 7 0 123.777 -3.375 0.045 -0.135 0.353
C2 N3 #8 C31 3 10 3 0 119.188 -1.086 0.045 0.027 -0.219
C31 N3 #8 C2 3 10 3 0 119.188 -1.086 0.011 0.007 -0.219
C2 N3 #8 C8 3 10 1 0 108.859 -10.741 0.045 -0.414 0.340
C8 N3 #8 C2 1 10 3 0 108.859 -10.741 0.015 0.008 -0.021
C31 N3 #8 C8 3 10 1 0 117.982 -1.618 0.011 -0.015 0.340
C8 N3 #8 C31 1 10 3 0 117.982 -1.618 0.015 0.001 -0.021
N3 C31 #9 C33 10 3 1 0 116.747 4.012 0.011 0.082 0.732
C33 C31 #9 N3 1 3 10 0 116.747 4.012 0.014 0.033 0.223
N3 C31 #9 O32 10 3 7 0 121.489 -5.663 0.011 -0.056 0.353
O32 C31 #9 N3 7 3 10 0 121.489 -5.663 0.008 -0.092 0.771
C33 C31 #9 O32 1 3 7 0 121.685 -2.725 0.014 -0.015 0.154
O32 C31 #9 C33 7 3 1 0 121.685 -2.725 0.008 -0.049 0.856
C31 C33 #10 H6 3 1 5 0 109.722 1.337 0.014 0.008 0.157
H6 C33 #10 C31 5 1 3 0 109.722 1.337 0.000 0.000 0.115
C31 C33 #10 H7 3 1 5 0 108.929 0.544 0.014 0.003 0.157
H7 C33 #10 C31 5 1 3 0 108.929 0.544 0.001 0.000 0.115
C31 C33 #10 H8 3 1 5 0 111.015 2.630 0.014 0.015 0.157
H8 C33 #10 C31 5 1 3 0 111.015 2.630 0.000 0.000 0.115
H6 C33 #10 H7 5 1 5 0 109.344 0.508 0.000 0.000 0.115
H7 C33 #10 H6 5 1 5 0 109.344 0.508 0.001 0.000 0.115
H6 C33 #10 H8 5 1 5 0 110.087 1.251 0.000 0.000 0.115
H8 C33 #10 H6 5 1 5 0 110.087 1.251 0.000 0.000 0.115
H7 C33 #10 H8 5 1 5 0 107.699 -1.137 0.001 0.000 0.115
H8 C33 #10 H7 5 1 5 0 107.699 -1.137 0.000 0.000 0.115
C7 C8 #12 N3 1 1 10 0 105.036 -4.924 0.029 -0.066 0.187
N3 C8 #12 C7 10 1 1 0 105.036 -4.924 0.015 -0.062 0.338
C7 C8 #12 N4 1 1 10 0 101.549 -8.411 0.029 -0.113 0.187
N4 C8 #12 C7 10 1 1 0 101.549 -8.411 -0.001 0.010 0.338
C7 C8 #12 H1 1 1 5 0 110.678 0.129 0.029 0.002 0.227
H1 C8 #12 C7 5 1 1 0 110.678 0.129 0.004 0.000 0.070
N3 C8 #12 N4 10 1 10 0 114.634 2.639 0.015 0.030 0.300
N4 C8 #12 N3 10 1 10 0 114.634 2.639 -0.001 -0.003 0.300
N3 C8 #12 H1 10 1 5 0 114.877 7.231 0.015 0.071 0.261
H1 C8 #12 N3 5 1 10 0 114.877 7.231 0.004 0.003 0.043
N4 C8 #12 H1 10 1 5 0 109.132 1.486 -0.001 -0.001 0.261
H1 C8 #12 N4 5 1 10 0 109.132 1.486 0.004 0.001 0.043
C8 N4 #13 N41 1 10 45 0 118.783 9.184 -0.001 -0.009 0.300
N41 N4 #13 C8 45 10 1 0 118.783 9.184 -0.013 -0.089 0.300
C8 N4 #13 C5 1 10 3 0 112.278 -7.322 -0.001 -0.001 -0.021
C5 N4 #13 C8 3 10 1 0 112.278 -7.322 0.016 -0.103 0.340
N41 N4 #13 C5 45 10 3 0 122.750 9.303 -0.013 -0.090 0.300
C5 N4 #13 N41 3 10 45 0 122.750 9.303 0.016 0.115 0.300
N4 N41 #14 O43 10 45 32 0 114.682 2.488 -0.013 -0.024 0.300
O43 N41 #14 N4 32 45 10 0 114.682 2.488 -0.003 -0.005 0.300
N4 N41 #14 O42 10 45 32 0 116.997 4.803 -0.013 -0.046 0.300
O42 N41 #14 N4 32 45 10 0 116.997 4.803 -0.007 -0.027 0.300
O43 N41 #14 O42 32 45 32 0 128.301 0.265 -0.003 -0.001 0.300
O42 N41 #14 O43 32 45 32 0 128.301 0.265 -0.007 -0.001 0.300
N4 C5 #17 O51 10 3 7 0 128.637 1.485 0.016 0.022 0.353
O51 C5 #17 N4 7 3 10 0 128.637 1.485 -0.003 -0.009 0.771
N4 C5 #17 N6 10 3 10 0 107.550 -7.373 0.016 -0.320 1.050
N6 C5 #17 N4 10 3 10 0 107.550 -7.373 0.045 -0.878 1.050
O51 C5 #17 N6 7 3 10 0 123.780 -3.372 -0.003 0.021 0.771
N6 C5 #17 O51 10 3 7 0 123.780 -3.372 0.045 -0.135 0.353
C7 N6 #19 C5 1 10 3 0 108.856 -10.744 0.015 0.008 -0.021
C5 N6 #19 C7 3 10 1 0 108.856 -10.744 0.045 -0.414 0.340
C7 N6 #19 C61 1 10 3 0 117.989 -1.611 0.015 0.001 -0.021
C61 N6 #19 C7 3 10 1 0 117.989 -1.611 0.011 -0.015 0.340
C5 N6 #19 C61 3 10 3 0 119.193 -1.081 0.045 0.027 -0.219
C61 N6 #19 C5 3 10 3 0 119.193 -1.081 0.011 0.007 -0.219
N6 C61 #20 C62 10 3 1 0 116.745 4.010 0.011 0.082 0.732
C62 C61 #20 N6 1 3 10 0 116.745 4.010 0.015 0.033 0.223
N6 C61 #20 O63 10 3 7 0 121.491 -5.661 0.011 -0.056 0.353
O63 C61 #20 N6 7 3 10 0 121.491 -5.661 0.008 -0.092 0.771
C62 C61 #20 O63 1 3 7 0 121.685 -2.725 0.015 -0.015 0.154
O63 C61 #20 C62 7 3 1 0 121.685 -2.725 0.008 -0.049 0.856
C61 C62 #21 H3 3 1 5 0 109.714 1.329 0.015 0.008 0.157
H3 C62 #21 C61 5 1 3 0 109.714 1.329 0.000 0.000 0.115
C61 C62 #21 H4 3 1 5 0 108.922 0.537 0.015 0.003 0.157
H4 C62 #21 C61 5 1 3 0 108.922 0.537 0.001 0.000 0.115
C61 C62 #21 H5 3 1 5 0 111.018 2.633 0.015 0.015 0.157
H5 C62 #21 C61 5 1 3 0 111.018 2.633 0.000 0.000 0.115
H3 C62 #21 H4 5 1 5 0 109.344 0.508 0.000 0.000 0.115
H4 C62 #21 H3 5 1 5 0 109.344 0.508 0.001 0.000 0.115
H3 C62 #21 H5 5 1 5 0 110.091 1.255 0.000 0.000 0.115
H5 C62 #21 H3 5 1 5 0 110.091 1.255 0.000 0.000 0.115
H4 C62 #21 H5 5 1 5 0 107.707 -1.129 0.001 0.000 0.115
H5 C62 #21 H4 5 1 5 0 107.707 -1.129 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -4.3348
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C7 N1 N11 C2 #6 1 10 45 3 -24.719 -0.268 -0.020
C7 N1 C2 N11 #3 1 10 3 45 23.331 -0.239 -0.020
N11 N1 C2 C7 #1 45 10 3 1 -25.832 -0.293 -0.020
N1 N11 O12 O13 #5 10 45 32 32 1.318 0.006 0.150
N1 N11 O13 O12 #4 10 45 32 32 -1.344 0.006 0.150
O12 N11 O13 N1 #2 32 45 32 10 1.526 0.008 0.150
N1 C2 O21 N3 #8 10 3 7 10 1.969 0.010 0.113
N1 C2 N3 O21 #7 10 3 10 7 -1.613 0.006 0.113
O21 C2 N3 N1 #2 7 3 10 10 1.850 0.008 0.113
C2 N3 C31 C8 #12 3 10 3 1 -38.056 -0.635 -0.020
C2 N3 C8 C31 #9 3 10 1 3 34.659 -0.527 -0.020
C31 N3 C8 C2 #6 3 10 1 3 -37.546 -0.618 -0.020
N3 C31 C33 O32 #11 10 3 1 7 -2.714 0.021 0.129
N3 C31 O32 C33 #10 10 3 7 1 2.842 0.023 0.129
C33 C31 O32 N3 #8 1 3 7 10 -2.848 0.023 0.129
C8 N4 N41 C5 #17 1 10 45 3 -24.716 -0.268 -0.020
C8 N4 C5 N41 #14 1 10 3 45 23.330 -0.239 -0.020
N41 N4 C5 C8 #12 45 10 3 1 -25.832 -0.293 -0.020
N4 N41 O43 O42 #16 10 45 32 32 1.324 0.006 0.150
N4 N41 O42 O43 #15 10 45 32 32 -1.350 0.006 0.150
O43 N41 O42 N4 #13 32 45 32 10 1.533 0.008 0.150
N4 C5 O51 N6 #19 10 3 7 10 1.961 0.010 0.113
N4 C5 N6 O51 #18 10 3 10 7 -1.607 0.006 0.113
O51 C5 N6 N4 #13 7 3 10 10 1.843 0.008 0.113
C7 N6 C5 C61 #20 1 10 3 3 -34.645 -0.526 -0.020
C7 N6 C61 C5 #17 1 10 3 3 37.535 -0.618 -0.020
C5 N6 C61 C7 #1 3 10 3 1 -38.044 -0.635 -0.020
N6 C61 C62 O63 #22 10 3 1 7 -2.719 0.021 0.129
N6 C61 O63 C62 #21 10 3 7 1 2.847 0.023 0.129
C62 C61 O63 N6 #19 1 3 7 10 -2.853 0.023 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.9353
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C7 N1 #2 N11 #3 O12 1 10 45 32 0 -13.253 0.315 0.000 6.000 0.000
C7 N1 #2 N11 #3 O13 1 10 45 32 0 168.227 0.250 0.000 6.000 0.000
C7 N1 #2 C2 #6 O21 1 10 3 7 0 -170.417 0.163 -0.319 6.294 -0.147
C7 N1 #2 C2 #6 N3 1 10 3 10 5 11.648 0.245 0.000 6.000 0.000
C7 C8 #12 N3 #8 C2 1 1 10 3 5 -15.386 0.000 0.000 0.000 0.000
C7 C8 #12 N3 #8 C31 1 1 10 3 0 124.525 1.183 -1.027 0.694 0.948
C7 C8 #12 N4 #13 N41 1 1 10 45 0 -173.425 0.009 0.000 0.000 0.300
C7 C8 #12 N4 #13 C5 1 1 10 3 5 -20.288 0.000 0.000 0.000 0.000
C7 N6 #19 C5 #17 N4 1 10 3 10 5 3.255 0.019 0.000 6.000 0.000
C7 N6 #19 C5 #17 O51 1 10 3 7 0 -174.812 0.048 -0.319 6.294 -0.147
C7 N6 #19 C61 #20 C62 1 10 3 1 0 168.827 0.280 0.647 6.159 0.507
C7 N6 #19 C61 #20 O63 1 10 3 7 0 -14.362 -0.054 -0.319 6.294 -0.147
N1 C7 #1 C8 #12 N3 10 1 1 10 5 20.885 1.186 0.200 -0.800 1.500
N1 C7 #1 C8 #12 N4 10 1 1 10 0 -98.811 0.217 0.000 0.000 0.300
N1 C7 #1 C8 #12 H1 10 1 1 5 0 145.424 0.264 0.000 0.000 0.427
N1 C7 #1 N6 #19 C5 10 1 10 3 0 95.172 0.634 0.000 0.000 1.000
N1 C7 #1 N6 #19 C61 10 1 10 3 0 -124.904 0.984 0.000 0.000 1.000
N1 C2 #6 N3 #8 C31 10 3 10 3 0 -136.111 2.884 0.000 6.000 0.000
N1 C2 #6 N3 #8 C8 10 3 10 1 5 3.242 0.019 0.000 6.000 0.000
N11 N1 #2 C7 #1 C8 45 10 1 1 0 -173.421 0.009 0.000 0.000 0.300
N11 N1 #2 C7 #1 N6 45 10 1 10 0 73.926 0.038 0.000 0.000 0.300
N11 N1 #2 C7 #1 H2 45 10 1 5 0 -56.530 0.002 0.000 0.000 0.300
N11 N1 #2 C2 #6 O21 45 10 3 7 0 -18.508 0.605 0.000 6.000 0.000
N11 N1 #2 C2 #6 N3 45 10 3 10 0 163.556 0.481 0.000 6.000 0.000
O12 N11 #3 N1 #2 C2 32 45 10 3 0 -163.439 0.487 0.000 6.000 0.000
O13 N11 #3 N1 #2 C2 32 45 10 3 0 18.040 0.575 0.000 6.000 0.000
C2 N1 #2 C7 #1 C8 3 10 1 1 5 -20.286 0.000 0.000 0.000 0.000
C2 N1 #2 C7 #1 N6 3 10 1 10 0 -132.939 0.890 0.000 0.000 1.000
C2 N1 #2 C7 #1 H2 3 10 1 5 0 96.605 0.430 -2.099 1.363 0.021
C2 N3 #8 C31 #9 C33 3 10 3 1 0 -55.440 4.069 0.000 6.000 0.000
C2 N3 #8 C31 #9 O32 3 10 3 7 0 121.378 -0.385 0.776 -0.585 -0.145
C2 N3 #8 C8 #12 N4 3 10 1 10 0 95.176 0.634 0.000 0.000 1.000
C2 N3 #8 C8 #12 H1 3 10 1 5 0 -137.230 0.366 -2.099 1.363 0.021
O21 C2 #6 N3 #8 C31 7 3 10 3 0 45.829 0.338 0.776 -0.585 -0.145
O21 C2 #6 N3 #8 C8 7 3 10 1 0 -174.818 0.048 -0.319 6.294 -0.147
N3 C31 #9 C33 #10 H6 10 3 1 5 0 93.461 0.548 -0.412 0.693 0.087
N3 C31 #9 C33 #10 H7 10 3 1 5 0 -146.874 0.224 -0.412 0.693 0.087
N3 C31 #9 C33 #10 H8 10 3 1 5 0 -28.447 -0.183 -0.412 0.693 0.087
N3 C8 #12 C7 #1 N6 10 1 1 10 0 140.591 0.221 0.000 0.000 0.300
N3 C8 #12 C7 #1 H2 10 1 1 5 0 -94.883 0.267 0.000 0.000 0.427
N3 C8 #12 N4 #13 N41 10 1 10 45 0 73.931 0.038 0.000 0.000 0.300
N3 C8 #12 N4 #13 C5 10 1 10 3 0 -132.932 0.890 0.000 0.000 1.000
C31 N3 #8 C8 #12 N4 3 10 1 10 0 -124.912 0.984 0.000 0.000 1.000
C31 N3 #8 C8 #12 H1 3 10 1 5 0 2.682 -2.074 -2.099 1.363 0.021
C33 C31 #9 N3 #8 C8 1 3 10 1 0 168.830 0.279 0.647 6.159 0.507
O32 C31 #9 N3 #8 C8 7 3 10 1 0 -14.353 -0.054 -0.319 6.294 -0.147
O32 C31 #9 C33 #10 H6 7 3 1 5 0 -83.350 -0.919 0.659 -1.407 0.308
O32 C31 #9 C33 #10 H7 7 3 1 5 0 36.316 0.206 0.659 -1.407 0.308
O32 C31 #9 C33 #10 H8 7 3 1 5 0 154.742 -0.109 0.659 -1.407 0.308
C8 C7 #1 N6 #19 C5 1 1 10 3 5 -15.402 0.000 0.000 0.000 0.000
C8 C7 #1 N6 #19 C61 1 1 10 3 0 124.523 1.183 -1.027 0.694 0.948
C8 N4 #13 N41 #14 O43 1 10 45 32 0 -13.256 0.315 0.000 6.000 0.000
C8 N4 #13 N41 #14 O42 1 10 45 32 0 168.230 0.250 0.000 6.000 0.000
C8 N4 #13 C5 #17 O51 1 10 3 7 0 -170.416 0.163 -0.319 6.294 -0.147
C8 N4 #13 C5 #17 N6 1 10 3 10 5 11.641 0.244 0.000 6.000 0.000
N4 C8 #12 C7 #1 N6 10 1 1 10 5 20.895 1.186 0.200 -0.800 1.500
N4 C8 #12 C7 #1 H2 10 1 1 5 0 145.421 0.264 0.000 0.000 0.427
N4 C5 #17 N6 #19 C61 10 3 10 3 0 -136.112 2.884 0.000 6.000 0.000
N41 N4 #13 C8 #12 H1 45 10 1 5 0 -56.529 0.002 0.000 0.000 0.300
N41 N4 #13 C5 #17 O51 45 10 3 7 0 -18.507 0.605 0.000 6.000 0.000
N41 N4 #13 C5 #17 N6 45 10 3 10 0 163.550 0.481 0.000 6.000 0.000
O43 N41 #14 N4 #13 C5 32 45 10 3 0 -163.444 0.487 0.000 6.000 0.000
O42 N41 #14 N4 #13 C5 32 45 10 3 0 18.042 0.576 0.000 6.000 0.000
C5 N4 #13 C8 #12 H1 3 10 1 5 0 96.608 0.430 -2.099 1.363 0.021
C5 N6 #19 C7 #1 H2 3 10 1 5 0 -137.232 0.366 -2.099 1.363 0.021
C5 N6 #19 C61 #20 C62 3 10 3 1 0 -55.432 4.068 0.000 6.000 0.000
C5 N6 #19 C61 #20 O63 3 10 3 7 0 121.380 -0.385 0.776 -0.585 -0.145
O51 C5 #17 N6 #19 C61 7 3 10 3 0 45.821 0.338 0.776 -0.585 -0.145
N6 C7 #1 C8 #12 H1 10 1 1 5 0 -94.870 0.267 0.000 0.000 0.427
N6 C61 #20 C62 #21 H3 10 3 1 5 0 93.460 0.548 -0.412 0.693 0.087
N6 C61 #20 C62 #21 H4 10 3 1 5 0 -146.883 0.224 -0.412 0.693 0.087
N6 C61 #20 C62 #21 H5 10 3 1 5 0 -28.449 -0.183 -0.412 0.693 0.087
C61 N6 #19 C7 #1 H2 3 10 1 5 0 2.692 -2.074 -2.099 1.363 0.021
O63 C61 #20 C62 #21 H3 7 3 1 5 0 -83.344 -0.919 0.659 -1.407 0.308
O63 C61 #20 C62 #21 H4 7 3 1 5 0 36.312 0.206 0.659 -1.407 0.308
O63 C61 #20 C62 #21 H5 7 3 1 5 0 154.747 -0.108 0.659 -1.407 0.308
H1 C8 #12 C7 #1 H2 5 1 1 5 0 29.656 0.086 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 29.0574
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-339.324 30.711 74.564 -43.853 -380.643 10.608
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O12 #4 C7 #1 2.612 2.922 4.460 -1.538 -29.202 3.795 0.069
O13 #5 C7 #1 3.523 -0.049 0.176 -0.224 -21.754 3.795 0.069
C2 #6 O12 #4 3.484 -0.032 0.218 -0.250 -25.285 3.823 0.068
C2 #6 O13 #5 2.719 2.023 3.256 -1.234 -32.269 3.823 0.068
O21 #7 C7 #1 3.521 -0.054 0.146 -0.200 -23.860 3.747 0.067
O21 #7 N11 #3 2.926 0.743 1.480 -0.737 -48.852 3.805 0.067
O21 #7 O12 #4 4.126 -0.046 0.011 -0.057 23.571 3.559 0.076
O21 #7 O13 #5 2.662 1.222 2.215 -0.993 36.289 3.559 0.076
N3 #8 N11 #3 3.574 -0.021 0.259 -0.281 -29.562 3.962 0.072
N3 #8 O13 #5 4.083 -0.060 0.025 -0.085 17.552 3.767 0.072
C31 #9 C7 #1 3.460 0.033 0.360 -0.327 24.230 3.961 0.068
C31 #9 N1 #2 3.430 0.041 0.384 -0.343 -14.012 3.938 0.070
C31 #9 N11 #3 4.614 -0.044 0.011 -0.055 41.486 4.006 0.070
C31 #9 O21 #7 2.902 0.732 1.456 -0.723 -27.365 3.776 0.066
C33 #10 N1 #2 4.306 -0.054 0.020 -0.075 -1.600 3.914 0.070
C33 #10 C2 #6 3.000 0.927 1.747 -0.820 3.437 3.961 0.068
C33 #10 O21 #7 2.861 0.812 1.576 -0.764 -3.966 3.747 0.067
O32 #11 C7 #1 3.765 -0.066 0.062 -0.129 -29.777 3.747 0.067
O32 #11 N1 #2 4.107 -0.054 0.019 -0.073 15.667 3.717 0.070
O32 #11 C2 #6 3.366 -0.004 0.274 -0.278 -28.673 3.776 0.066
O32 #11 O21 #7 3.988 -0.050 0.014 -0.064 26.721 3.493 0.076
C8 #12 N11 #3 3.634 -0.034 0.221 -0.254 41.551 3.984 0.070
C8 #12 O12 #4 4.085 -0.059 0.027 -0.085 -25.064 3.795 0.069
C8 #12 O21 #7 3.498 -0.050 0.158 -0.208 -24.012 3.747 0.067
C8 #12 C33 #10 3.786 -0.064 0.112 -0.175 2.377 3.938 0.068
C8 #12 O32 #11 2.729 1.497 2.532 -1.034 -30.661 3.747 0.067
N4 #13 N1 #2 3.002 0.757 1.530 -0.774 9.661 3.890 0.072
N4 #13 N11 #3 4.271 -0.061 0.027 -0.088 -27.081 3.962 0.072
N4 #13 C2 #6 3.176 0.360 0.923 -0.563 -18.331 3.938 0.070
N4 #13 O21 #7 4.258 -0.045 0.012 -0.057 15.117 3.717 0.070
N4 #13 C31 #9 3.504 -0.001 0.298 -0.298 -13.722 3.938 0.070
N4 #13 O32 #11 3.903 -0.064 0.037 -0.101 16.475 3.717 0.070
N41 #14 C7 #1 3.634 -0.034 0.221 -0.254 41.551 3.984 0.070
N41 #14 N1 #2 4.271 -0.061 0.027 -0.088 -27.080 3.962 0.072
N41 #14 C2 #6 4.139 -0.067 0.046 -0.113 56.014 4.006 0.070
N41 #14 N3 #8 3.109 0.585 1.276 -0.691 -33.912 3.962 0.072
N41 #14 C31 #9 3.836 -0.064 0.121 -0.186 49.790 4.006 0.070
N41 #14 O32 #11 4.155 -0.054 0.021 -0.075 -46.090 3.805 0.067
O43 #15 C7 #1 4.085 -0.059 0.027 -0.085 -25.064 3.795 0.069
O43 #15 C2 #6 4.163 -0.055 0.023 -0.078 -28.279 3.823 0.068
O43 #15 N3 #8 2.893 0.813 1.612 -0.799 24.653 3.767 0.072
O43 #15 C31 #9 3.178 0.190 0.644 -0.454 -30.436 3.823 0.068
O43 #15 C33 #10 4.087 -0.058 0.026 -0.085 -2.546 3.795 0.069
O43 #15 O32 #11 3.413 -0.070 0.129 -0.199 28.426 3.559 0.076
O43 #15 C8 #12 2.612 2.922 4.460 -1.538 -29.202 3.795 0.069
O42 #16 N3 #8 4.268 -0.049 0.014 -0.064 16.800 3.767 0.072
O42 #16 C8 #12 3.523 -0.049 0.176 -0.224 -21.754 3.795 0.069
C5 #17 N1 #2 3.176 0.360 0.923 -0.563 -18.331 3.938 0.070
C5 #17 N11 #3 4.139 -0.067 0.046 -0.113 56.015 4.006 0.070
C5 #17 O12 #4 4.163 -0.055 0.023 -0.078 -28.279 3.823 0.068
C5 #17 C2 #6 3.860 -0.065 0.101 -0.167 40.431 3.984 0.068
C5 #17 N3 #8 3.502 0.000 0.300 -0.299 -20.325 3.938 0.070
C5 #17 O43 #15 3.484 -0.032 0.218 -0.250 -25.285 3.823 0.068
C5 #17 O42 #16 2.719 2.023 3.257 -1.234 -32.270 3.823 0.068
O51 #18 C7 #1 3.498 -0.050 0.158 -0.208 -24.012 3.747 0.067
O51 #18 N1 #2 4.258 -0.045 0.012 -0.057 15.117 3.717 0.070
O51 #18 C8 #12 3.521 -0.054 0.146 -0.200 -23.859 3.747 0.067
O51 #18 N41 #14 2.926 0.743 1.479 -0.737 -48.851 3.805 0.067
O51 #18 O43 #15 4.126 -0.046 0.011 -0.057 23.571 3.559 0.076
O51 #18 O42 #16 2.662 1.223 2.216 -0.993 36.290 3.559 0.076
N6 #19 N11 #3 3.109 0.585 1.276 -0.691 -33.912 3.962 0.072
N6 #19 O12 #4 2.893 0.813 1.612 -0.799 24.653 3.767 0.072
N6 #19 O13 #5 4.268 -0.049 0.014 -0.064 16.800 3.767 0.072
N6 #19 C2 #6 3.502 0.000 0.300 -0.299 -20.325 3.938 0.070
N6 #19 N3 #8 3.493 -0.015 0.276 -0.291 12.405 3.890 0.072
N6 #19 N41 #14 3.574 -0.021 0.259 -0.281 -29.561 3.962 0.072
N6 #19 O42 #16 4.083 -0.060 0.025 -0.085 17.552 3.767 0.072
C61 #20 N1 #2 3.504 -0.001 0.298 -0.298 -13.722 3.938 0.070
C61 #20 N11 #3 3.836 -0.064 0.121 -0.186 49.790 4.006 0.070
C61 #20 O12 #4 3.178 0.190 0.644 -0.454 -30.437 3.823 0.068
C61 #20 C8 #12 3.460 0.033 0.360 -0.327 24.230 3.961 0.068
C61 #20 N4 #13 3.430 0.041 0.383 -0.343 -14.012 3.938 0.070
C61 #20 N41 #14 4.614 -0.044 0.011 -0.055 41.485 4.006 0.070
C61 #20 O51 #18 2.902 0.732 1.455 -0.723 -27.363 3.776 0.066
C62 #21 C7 #1 3.786 -0.064 0.112 -0.175 2.377 3.938 0.068
C62 #21 O12 #4 4.087 -0.058 0.026 -0.085 -2.546 3.795 0.069
C62 #21 N4 #13 4.306 -0.054 0.020 -0.075 -1.600 3.914 0.070
C62 #21 C5 #17 3.000 0.926 1.746 -0.820 3.437 3.961 0.068
C62 #21 O51 #18 2.861 0.811 1.575 -0.764 -3.966 3.747 0.067
O63 #22 C7 #1 2.729 1.496 2.530 -1.034 -30.659 3.747 0.067
O63 #22 N1 #2 3.903 -0.064 0.037 -0.101 16.475 3.717 0.070
O63 #22 N11 #3 4.155 -0.054 0.021 -0.075 -46.089 3.805 0.067
O63 #22 O12 #4 3.413 -0.070 0.129 -0.199 28.425 3.559 0.076
O63 #22 C8 #12 3.765 -0.066 0.062 -0.129 -29.776 3.747 0.067
O63 #22 N4 #13 4.107 -0.054 0.019 -0.073 15.667 3.717 0.070
O63 #22 C5 #17 3.366 -0.004 0.274 -0.277 -28.672 3.776 0.066
O63 #22 O51 #18 3.988 -0.050 0.014 -0.064 26.721 3.493 0.076
H1 #23 N1 #2 3.209 -0.008 0.110 -0.118 0.000 3.563 0.030
H1 #23 C2 #6 3.217 0.003 0.124 -0.121 0.000 3.633 0.027
H1 #23 C31 #9 2.570 0.865 1.378 -0.513 0.000 3.633 0.027
H1 #23 O32 #11 2.348 0.998 1.625 -0.628 0.000 3.280 0.036
H1 #23 N41 #14 2.689 0.574 0.986 -0.412 0.000 3.667 0.028
H1 #23 O43 #15 2.640 0.286 0.621 -0.335 0.000 3.368 0.034
H1 #23 C5 #17 2.899 0.171 0.408 -0.238 0.000 3.633 0.027
H1 #23 N6 #19 2.925 0.109 0.323 -0.214 0.000 3.563 0.030
H1 #23 C61 #20 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H2 #24 N11 #3 2.689 0.574 0.986 -0.412 0.000 3.667 0.028
H2 #24 O12 #4 2.640 0.286 0.621 -0.335 0.000 3.368 0.034
H2 #24 C2 #6 2.899 0.171 0.408 -0.238 0.000 3.633 0.027
H2 #24 N3 #8 2.925 0.109 0.323 -0.214 0.000 3.563 0.030
H2 #24 C31 #9 3.684 -0.027 0.023 -0.050 0.000 3.633 0.027
H2 #24 N4 #13 3.209 -0.008 0.110 -0.118 0.000 3.563 0.030
H2 #24 C5 #17 3.218 0.003 0.124 -0.121 0.000 3.633 0.027
H2 #24 C61 #20 2.570 0.864 1.378 -0.513 0.000 3.633 0.027
H2 #24 O63 #22 2.348 0.997 1.625 -0.627 0.000 3.280 0.036
H2 #24 H1 #23 2.371 0.133 0.320 -0.186 0.000 2.970 0.022
H3 #25 C5 #17 3.116 0.032 0.181 -0.149 0.000 3.633 0.027
H3 #25 O51 #18 2.712 0.114 0.363 -0.249 0.000 3.280 0.036
H3 #25 N6 #19 2.994 0.064 0.249 -0.184 0.000 3.563 0.030
H3 #25 O63 #22 2.874 0.014 0.185 -0.171 0.000 3.280 0.036
H4 #26 N6 #19 3.300 -0.020 0.078 -0.098 0.000 3.563 0.030
H4 #26 O63 #22 2.590 0.267 0.602 -0.335 0.000 3.280 0.036
H5 #27 C5 #17 2.953 0.122 0.333 -0.211 0.000 3.633 0.027
H5 #27 O51 #18 2.629 0.208 0.512 -0.304 0.000 3.280 0.036
H5 #27 N6 #19 2.588 0.691 1.161 -0.470 0.000 3.563 0.030
H5 #27 O63 #22 3.248 -0.036 0.041 -0.077 0.000 3.280 0.036
H6 #28 C2 #6 3.116 0.032 0.181 -0.149 0.000 3.633 0.027
H6 #28 O21 #7 2.712 0.114 0.363 -0.249 0.000 3.280 0.036
H6 #28 N3 #8 2.994 0.064 0.249 -0.184 0.000 3.563 0.030
H6 #28 O32 #11 2.875 0.014 0.185 -0.171 0.000 3.280 0.036
H7 #29 N3 #8 3.300 -0.020 0.078 -0.098 0.000 3.563 0.030
H7 #29 O32 #11 2.590 0.267 0.602 -0.335 0.000 3.280 0.036
H8 #30 C2 #6 2.953 0.122 0.333 -0.211 0.000 3.633 0.027
H8 #30 O21 #7 2.629 0.208 0.512 -0.304 0.000 3.280 0.036
H8 #30 N3 #8 2.588 0.691 1.161 -0.470 0.000 3.563 0.030
H8 #30 O32 #11 3.248 -0.036 0.041 -0.077 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-IMINO-4-METHYL-3-METHYLAMINO-4,5-DIHYDRO-1,2,4-THIADIAZOL 981051410
New Structure Name/Conformational Index: DEFPUZ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 N5A N2 #3 NIM+ N3 #4 NC=N
N4 #5 NCN+ C1 #6 C5B C2 #7 CIM+ C3 #8 CR
C4 #9 CR H3 #10 HNCN H410 #11 HNN+ H420 #12 HNN+
H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC
H42 #17 HC H43 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 65 N2 #3 81 N3 #4 40
N4 #5 55 C1 #6 64 C2 #7 80 C3 #8 1
C4 #9 1 H3 #10 28 H410 #11 36 H420 #12 36
H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5
H42 #17 5 H43 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N2 #3 0.500 N3 #4 0.000
N4 #5 0.500 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 H3 #10 0.000 H410 #11 0.000 H420 #12 0.000
H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000
H42 #17 0.000 H43 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.128 N1 #2 -0.510 N2 #3 -0.747 N3 #4 -0.852
N4 #5 -0.732 C1 #6 0.705 C2 #7 0.825 C3 #8 0.514
C4 #9 0.369 H3 #10 0.400 H410 #11 0.450 H420 #12 0.450
H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000
H42 #17 0.000 H43 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -103.20610
Bond Stretching 0.37620
Angle Bending 3.97460
Out-of-Plane Bending -0.21991
Stretch-Bend -0.30320
Bond Torsion
Rotatable Bonds 1.67074
Ring Bonds 0.10915
Total Torsion 1.77989
Nonbonded
vdW Repulsion 19.35548
vdW Attraction -11.64124
Net vdW 7.71424
Electrostatic -116.52792
RMS gradient = 2.86E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #2 44 65 0 1.658 1.684 -0.026 0.172 3.374
S1 #1 C2 #7 44 80 0 1.724 1.719 0.005 0.007 3.910
N1 #2 C1 #6 65 64 0 1.333 1.335 -0.002 0.002 8.258
N2 #3 C1 #6 81 64 0 1.394 1.381 0.013 0.072 5.824
N2 #3 C2 #7 81 80 0 1.335 1.335 0.000 0.000 8.237
N2 #3 C3 #8 81 1 0 1.449 1.441 0.008 0.022 4.512
N3 #4 C1 #6 40 64 0 1.349 1.351 -0.002 0.003 6.644
N3 #4 C4 #9 40 1 0 1.455 1.446 0.009 0.027 4.922
N3 #4 H3 #10 40 28 0 1.012 1.018 -0.006 0.018 6.576
N4 #5 C2 #7 55 80 0 1.319 1.324 -0.005 0.015 7.500
N4 #5 H410 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744
N4 #5 H420 #12 55 36 0 1.006 1.014 -0.008 0.032 6.744
C3 #8 H31 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #8 H32 #14 1 5 0 1.092 1.093 -0.001 0.000 4.766
C3 #8 H33 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #9 H41 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #9 H42 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 H43 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.3762
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 C2 65 44 80 0 93.718 93.534 0.184 0.001 1.629
S1 N1 #2 C1 44 65 64 0 109.110 103.829 5.281 0.842 1.430
C1 N2 #3 C2 64 81 80 0 111.335 113.176 -1.841 0.086 1.143
C1 N2 #3 C3 64 81 1 0 120.849 119.970 0.879 0.016 0.978
C2 N2 #3 C3 80 81 1 0 127.762 126.324 1.438 0.040 0.895
C1 N3 #4 C4 64 40 1 0 119.806 115.483 4.323 0.423 1.064
C1 N3 #4 H3 64 40 28 0 120.789 117.057 3.732 0.196 0.659
C4 N3 #4 H3 1 40 28 0 112.237 112.374 -0.137 0.000 0.689
C2 N4 #5 H410 80 55 36 0 116.960 115.880 1.080 0.017 0.684
C2 N4 #5 H420 80 55 36 0 121.097 115.880 5.217 0.393 0.684
H410 N4 #5 H420 36 55 36 0 121.937 117.729 4.208 0.134 0.355
N1 C1 #6 N2 65 64 81 0 116.152 116.240 -0.088 0.000 1.168
N1 C1 #6 N3 65 64 40 0 123.494 129.125 -5.631 0.692 0.958
N2 C1 #6 N3 81 64 40 0 120.348 123.154 -2.806 0.182 1.035
S1 C2 #7 N2 44 80 81 0 109.661 112.411 -2.750 0.200 1.184
S1 C2 #7 N4 44 80 55 0 123.586 127.755 -4.169 0.360 0.918
N2 C2 #7 N4 81 80 55 0 126.753 127.612 -0.859 0.016 0.991
N2 C3 #8 H31 81 1 5 0 110.149 107.870 2.279 0.081 0.721
N2 C3 #8 H32 81 1 5 0 110.720 107.870 2.850 0.126 0.721
N2 C3 #8 H33 81 1 5 0 109.410 107.870 1.540 0.037 0.721
H31 C3 #8 H32 5 1 5 0 107.766 108.836 -1.070 0.013 0.516
H31 C3 #8 H33 5 1 5 0 110.222 108.836 1.386 0.022 0.516
H32 C3 #8 H33 5 1 5 0 108.547 108.836 -0.289 0.001 0.516
N3 C4 #9 H41 40 1 5 0 111.491 109.870 1.621 0.041 0.719
N3 C4 #9 H42 40 1 5 0 109.308 109.870 -0.562 0.005 0.719
N3 C4 #9 H43 40 1 5 0 110.928 109.870 1.058 0.018 0.719
H41 C4 #9 H42 5 1 5 0 107.540 108.836 -1.296 0.019 0.516
H41 C4 #9 H43 5 1 5 0 109.472 108.836 0.636 0.005 0.516
H42 C4 #9 H43 5 1 5 0 107.979 108.836 -0.857 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 3.9746
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 C2 65 44 80 0 93.718 0.184 -0.026 -0.004 0.300
C2 S1 #1 N1 80 44 65 0 93.718 0.184 0.005 0.001 0.300
S1 N1 #2 C1 44 65 64 0 109.110 5.281 -0.026 -0.281 0.816
C1 N1 #2 S1 64 65 44 0 109.110 5.281 -0.002 -0.015 0.543
C1 N2 #3 C2 64 81 80 0 111.335 -1.841 0.013 -0.018 0.300
C2 N2 #3 C1 80 81 64 0 111.335 -1.841 0.000 0.000 0.300
C1 N2 #3 C3 64 81 1 0 120.849 0.879 0.013 0.009 0.300
C3 N2 #3 C1 1 81 64 0 120.849 0.879 0.008 0.005 0.300
C2 N2 #3 C3 80 81 1 0 127.762 1.438 0.000 0.000 0.300
C3 N2 #3 C2 1 81 80 0 127.762 1.438 0.008 0.009 0.300
C1 N3 #4 C4 64 40 1 0 119.806 4.323 -0.002 -0.008 0.300
C4 N3 #4 C1 1 40 64 0 119.806 4.323 0.009 0.029 0.300
C1 N3 #4 H3 64 40 28 0 120.789 3.732 -0.002 -0.006 0.300
H3 N3 #4 C1 28 40 64 0 120.789 3.732 -0.006 -0.006 0.100
C4 N3 #4 H3 1 40 28 0 112.237 -0.137 0.009 -0.001 0.238
H3 N3 #4 C4 28 40 1 0 112.237 -0.137 -0.006 0.000 0.091
C2 N4 #5 H410 80 55 36 0 116.960 1.080 -0.005 -0.004 0.300
H410 N4 #5 C2 36 55 80 0 116.960 1.080 -0.002 -0.001 0.100
C2 N4 #5 H420 80 55 36 0 121.097 5.217 -0.005 -0.021 0.300
H420 N4 #5 C2 36 55 80 0 121.097 5.217 -0.008 -0.011 0.100
H410 N4 #5 H420 36 55 36 0 121.937 4.208 -0.002 -0.002 0.106
H420 N4 #5 H410 36 55 36 0 121.937 4.208 -0.008 -0.009 0.106
N1 C1 #6 N2 65 64 81 0 116.152 -0.088 -0.002 0.000 0.300
N2 C1 #6 N1 81 64 65 0 116.152 -0.088 0.013 -0.001 0.300
N1 C1 #6 N3 65 64 40 0 123.494 -5.631 -0.002 0.009 0.300
N3 C1 #6 N1 40 64 65 0 123.494 -5.631 -0.002 0.010 0.300
N2 C1 #6 N3 81 64 40 0 120.348 -2.806 0.013 -0.028 0.300
N3 C1 #6 N2 40 64 81 0 120.348 -2.806 -0.002 0.005 0.300
S1 C2 #7 N2 44 80 81 0 109.661 -2.750 0.005 -0.017 0.500
N2 C2 #7 S1 81 80 44 0 109.661 -2.750 0.000 0.000 0.300
S1 C2 #7 N4 44 80 55 0 123.586 -4.169 0.005 -0.025 0.500
N4 C2 #7 S1 55 80 44 0 123.586 -4.169 -0.005 0.017 0.300
N2 C2 #7 N4 81 80 55 0 126.753 -0.859 0.000 0.000 0.300
N4 C2 #7 N2 55 80 81 0 126.753 -0.859 -0.005 0.003 0.300
N2 C3 #8 H31 81 1 5 0 110.149 2.279 0.008 0.014 0.300
H31 C3 #8 N2 5 1 81 0 110.149 2.279 0.001 0.001 0.100
N2 C3 #8 H32 81 1 5 0 110.720 2.850 0.008 0.018 0.300
H32 C3 #8 N2 5 1 81 0 110.720 2.850 -0.001 -0.001 0.100
N2 C3 #8 H33 81 1 5 0 109.410 1.540 0.008 0.010 0.300
H33 C3 #8 N2 5 1 81 0 109.410 1.540 0.001 0.000 0.100
H31 C3 #8 H32 5 1 5 0 107.766 -1.070 0.001 0.000 0.115
H32 C3 #8 H31 5 1 5 0 107.766 -1.070 -0.001 0.000 0.115
H31 C3 #8 H33 5 1 5 0 110.222 1.386 0.001 0.000 0.115
H33 C3 #8 H31 5 1 5 0 110.222 1.386 0.001 0.000 0.115
H32 C3 #8 H33 5 1 5 0 108.547 -0.289 -0.001 0.000 0.115
H33 C3 #8 H32 5 1 5 0 108.547 -0.289 0.001 0.000 0.115
N3 C4 #9 H41 40 1 5 0 111.491 1.621 0.009 0.012 0.335
H41 C4 #9 N3 5 1 40 0 111.491 1.621 0.002 0.000 0.023
N3 C4 #9 H42 40 1 5 0 109.308 -0.562 0.009 -0.004 0.335
H42 C4 #9 N3 5 1 40 0 109.308 -0.562 0.002 0.000 0.023
N3 C4 #9 H43 40 1 5 0 110.928 1.058 0.009 0.008 0.335
H43 C4 #9 N3 5 1 40 0 110.928 1.058 0.002 0.000 0.023
H41 C4 #9 H42 5 1 5 0 107.540 -1.296 0.002 -0.001 0.115
H42 C4 #9 H41 5 1 5 0 107.540 -1.296 0.002 -0.001 0.115
H41 C4 #9 H43 5 1 5 0 109.472 0.636 0.002 0.000 0.115
H43 C4 #9 H41 5 1 5 0 109.472 0.636 0.002 0.000 0.115
H42 C4 #9 H43 5 1 5 0 107.979 -0.857 0.002 0.000 0.115
H43 C4 #9 H42 5 1 5 0 107.979 -0.857 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3032
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N2 C2 C3 #8 64 81 80 1 -2.118 0.002 0.025
C1 N2 C3 C2 #7 64 81 1 80 2.298 0.003 0.025
C2 N2 C3 C1 #6 80 81 1 64 -2.495 0.003 0.025
C1 N3 C4 H3 #10 64 40 1 28 -26.994 -0.080 -0.005
C1 N3 H3 C4 #9 64 40 28 1 27.289 -0.082 -0.005
C4 N3 H3 C1 #6 1 40 28 64 -25.182 -0.070 -0.005
C2 N4 H410 H420 #12 80 55 36 36 0.755 0.000 0.020
C2 N4 H420 H410 #11 80 55 36 36 -0.786 0.000 0.020
H410 N4 H420 C2 #7 36 55 36 80 0.793 0.000 0.020
N1 C1 N2 N3 #4 65 64 81 40 -0.736 0.000 0.040
N1 C1 N3 N2 #3 65 64 40 81 0.792 0.001 0.040
N2 C1 N3 N1 #2 81 64 40 65 -0.765 0.001 0.040
S1 C2 N2 N4 #5 44 80 81 55 0.000 0.000 0.080
S1 C2 N4 N2 #3 44 80 55 81 0.000 0.000 0.080
N2 C2 N4 S1 #1 81 80 55 44 0.000 0.000 0.080
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2199
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #2 C1 #6 N2 44 65 64 81 0 1.218 0.003 0.000 7.000 0.000
S1 N1 #2 C1 #6 N3 44 65 64 40 0 -179.664 0.000 0.000 7.000 0.000
S1 C2 #7 N2 #3 C1 44 80 81 64 0 1.375 0.002 0.000 4.000 0.000
S1 C2 #7 N2 #3 C3 44 80 81 1 0 -175.946 0.020 0.000 4.000 0.000
S1 C2 #7 N4 #5 H410 44 80 55 36 0 0.323 0.000 0.000 4.800 0.000
S1 C2 #7 N4 #5 H420 44 80 55 36 0 -178.796 0.002 0.000 4.800 0.000
N1 S1 #1 C2 #7 N2 65 44 80 81 0 -0.635 0.000 0.000 2.846 0.000
N1 S1 #1 C2 #7 N4 65 44 80 55 0 179.345 0.000 0.000 2.846 0.000
N1 C1 #6 N2 #3 C2 65 64 81 80 0 -1.744 0.006 0.000 6.000 0.000
N1 C1 #6 N2 #3 C3 65 64 81 1 0 175.790 0.032 0.000 6.000 0.000
N1 C1 #6 N3 #4 C4 65 64 40 1 0 5.032 0.028 0.000 3.600 0.000
N1 C1 #6 N3 #4 H3 65 64 40 28 0 153.136 0.735 0.000 3.600 0.000
N2 C1 #6 N3 #4 C4 81 64 40 1 0 -175.886 0.019 0.000 3.600 0.000
N2 C1 #6 N3 #4 H3 81 64 40 28 0 -27.781 0.782 0.000 3.600 0.000
N2 C2 #7 N4 #5 H410 81 80 55 36 0 -179.701 0.000 0.000 4.800 0.000
N2 C2 #7 N4 #5 H420 81 80 55 36 0 1.180 0.002 0.000 4.800 0.000
N3 C1 #6 N2 #3 C2 40 64 81 80 0 179.109 0.001 0.000 6.000 0.000
N3 C1 #6 N2 #3 C3 40 64 81 1 0 -3.358 0.021 0.000 6.000 0.000
N4 C2 #7 N2 #3 C1 55 80 81 64 0 -178.604 0.002 0.000 4.000 0.000
N4 C2 #7 N2 #3 C3 55 80 81 1 0 4.075 0.020 0.000 4.000 0.000
C1 N1 #2 S1 #1 C2 64 65 44 80 0 -0.323 0.000 0.000 7.000 0.000
C1 N2 #3 C3 #8 H31 64 81 1 5 0 -51.250 0.000 0.000 0.000 0.000
C1 N2 #3 C3 #8 H32 64 81 1 5 0 -170.346 0.000 0.000 0.000 0.000
C1 N2 #3 C3 #8 H33 64 81 1 5 0 70.060 0.000 0.000 0.000 0.000
C1 N3 #4 C4 #9 H41 64 40 1 5 0 -56.271 0.002 0.000 0.000 0.250
C1 N3 #4 C4 #9 H42 64 40 1 5 0 -175.030 0.004 0.000 0.000 0.250
C1 N3 #4 C4 #9 H43 64 40 1 5 0 66.013 0.006 0.000 0.000 0.250
C2 N2 #3 C3 #8 H31 80 81 1 5 0 125.843 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #8 H32 80 81 1 5 0 6.747 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #8 H33 80 81 1 5 0 -112.847 0.000 0.000 0.000 0.000
H3 N3 #4 C4 #9 H41 28 40 1 5 0 153.094 0.065 0.000 -0.097 0.203
H3 N3 #4 C4 #9 H42 28 40 1 5 0 34.335 0.048 0.000 -0.097 0.203
H3 N3 #4 C4 #9 H43 28 40 1 5 0 -84.622 -0.023 0.000 -0.097 0.203
TOTAL TORSION STRAIN ENERGY = 1.7799
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-107.143 7.714 19.355 -11.641 -116.528 1.671
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #4 S1 #1 3.756 -0.040 0.468 -0.508 -7.120 4.162 0.130
N4 #5 N1 #2 3.760 -0.071 0.079 -0.150 24.379 3.791 0.071
C1 #6 N4 #5 3.531 0.002 0.280 -0.278 -35.879 3.975 0.064
C2 #7 N3 #4 3.515 -0.023 0.248 -0.271 -49.112 3.890 0.070
C3 #8 S1 #1 3.938 -0.106 0.272 -0.378 4.099 4.180 0.128
C3 #8 N1 #2 3.657 -0.053 0.164 -0.218 -17.594 3.914 0.070
C3 #8 N3 #4 2.821 1.781 2.942 -1.161 -37.996 3.914 0.070
C3 #8 N4 #5 3.014 0.509 1.143 -0.634 -30.585 3.819 0.068
C4 #9 S1 #1 4.450 -0.113 0.057 -0.170 3.478 4.180 0.128
C4 #9 N1 #2 2.813 1.837 3.018 -1.181 -16.357 3.914 0.070
C4 #9 N2 #3 3.712 -0.066 0.098 -0.164 -18.254 3.819 0.068
C4 #9 C3 #8 4.275 -0.056 0.023 -0.079 14.567 3.938 0.068
H3 #10 N2 #3 2.639 0.081 0.307 -0.226 -27.677 3.146 0.036
H3 #10 C3 #8 2.577 0.259 0.572 -0.313 25.985 3.276 0.033
H410 #11 S1 #1 2.783 -0.030 0.031 -0.061 5.052 2.793 0.030
H410 #11 N2 #3 3.244 -0.035 0.024 -0.059 -25.416 3.146 0.036
H420 #12 N2 #3 2.645 0.076 0.299 -0.222 -31.062 3.146 0.036
H420 #12 C3 #8 2.766 0.062 0.261 -0.198 27.271 3.276 0.033
H31 #13 N3 #4 2.711 0.382 0.731 -0.349 0.000 3.563 0.030
H31 #13 C1 #6 2.721 0.660 1.080 -0.420 0.000 3.793 0.025
H31 #13 C2 #7 3.229 -0.011 0.098 -0.109 0.000 3.563 0.029
H31 #13 H3 #10 2.448 0.008 0.108 -0.100 0.000 2.792 0.021
H32 #14 S1 #1 4.317 -0.035 0.013 -0.048 0.000 3.929 0.044
H32 #14 N4 #5 2.657 0.297 0.628 -0.330 0.000 3.409 0.033
H32 #14 C1 #6 3.375 0.000 0.105 -0.105 0.000 3.793 0.025
H32 #14 C2 #7 2.656 0.485 0.870 -0.385 0.000 3.563 0.029
H32 #14 H420 #12 2.088 0.342 0.620 -0.278 0.000 2.792 0.021
H33 #15 N3 #4 2.907 0.123 0.346 -0.223 0.000 3.563 0.030
H33 #15 N4 #5 3.659 -0.028 0.013 -0.041 0.000 3.409 0.033
H33 #15 C1 #6 2.836 0.398 0.721 -0.323 0.000 3.793 0.025
H33 #15 C2 #7 3.153 0.004 0.131 -0.128 0.000 3.563 0.029
H33 #15 H3 #10 2.356 0.040 0.168 -0.127 0.000 2.792 0.021
H41 #16 S1 #1 4.364 -0.033 0.011 -0.045 0.000 3.929 0.044
H41 #16 N1 #2 2.740 0.329 0.655 -0.326 0.000 3.563 0.030
H41 #16 C1 #6 2.732 0.630 1.039 -0.409 0.000 3.793 0.025
H41 #16 H3 #10 2.938 -0.019 0.011 -0.030 0.000 2.792 0.021
H42 #17 C1 #6 3.321 0.010 0.127 -0.117 0.000 3.793 0.025
H42 #17 H3 #10 2.277 0.088 0.247 -0.159 0.000 2.792 0.021
H43 #18 N1 #2 2.921 0.112 0.328 -0.216 0.000 3.563 0.030
H43 #18 C1 #6 2.788 0.494 0.854 -0.360 0.000 3.793 0.025
H43 #18 H3 #10 2.591 -0.015 0.054 -0.069 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-DIMETHYLAMINO-1-PHENYL-1,2,3,5-TETRAZIN-6-ONE (AT 278 DEG 981051410
New Structure Name/Conformational Index: DEFTUD
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O N2 #2 N=N N3 #3 N=N C4 #4 C=N
N41 #5 NC=N C42 #6 CR C43 #7 CR N5 #8 N=C
C6 #9 CONN O61 #10 O=CN C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB
H12 #17 HC H13 #18 HC H14 #19 HC H15 #20 HC
H16 #21 HC H421 #22 HC H422 #23 HC H423 #24 HC
H431 #25 HC H432 #26 HC H433 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 N2 #2 9 N3 #3 9 C4 #4 3
N41 #5 40 C42 #6 1 C43 #7 1 N5 #8 9
C6 #9 3 O61 #10 7 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37
H12 #17 5 H13 #18 5 H14 #19 5 H15 #20 5
H16 #21 5 H421 #22 5 H422 #23 5 H423 #24 5
H431 #25 5 H432 #26 5 H433 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000
N41 #5 0.000 C42 #6 0.000 C43 #7 0.000 N5 #8 0.000
C6 #9 0.000 O61 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
H12 #17 0.000 H13 #18 0.000 H14 #19 0.000 H15 #20 0.000
H16 #21 0.000 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000
H431 #25 0.000 H432 #26 0.000 H433 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.115 N2 #2 -0.062 N3 #3 -0.211 C4 #4 0.711
N41 #5 -0.788 C42 #6 0.369 C43 #7 0.369 N5 #8 -0.661
C6 #9 0.841 O61 #10 -0.570 C11 #11 0.117 C12 #12 -0.150
C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150
H12 #17 0.150 H13 #18 0.150 H14 #19 0.150 H15 #20 0.150
H16 #21 0.150 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000
H431 #25 0.000 H432 #26 0.000 H433 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -19.28219
Bond Stretching 3.01033
Angle Bending 17.79541
Out-of-Plane Bending -0.14329
Stretch-Bend 0.72958
Bond Torsion
Rotatable Bonds 1.40126
Ring Bonds 0.00741
Total Torsion 1.40867
Nonbonded
vdW Repulsion 69.63940
vdW Attraction -31.40224
Net vdW 38.23717
Electrostatic -80.32005
RMS gradient = 2.98E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 10 9 0 1.360 1.347 0.013 0.051 4.480
N1 #1 C6 #9 10 3 0 1.393 1.369 0.024 0.227 5.829
N1 #1 C11 #11 10 37 0 1.440 1.395 0.045 0.733 5.482
N2 #2 N3 #3 9 9 0 1.241 1.243 -0.002 0.002 7.256
N3 #3 C4 #4 9 3 1 1.372 1.364 0.008 0.030 6.273
C4 #4 N41 #5 3 40 0 1.393 1.370 0.023 0.226 6.110
C4 #4 N5 #8 3 9 0 1.292 1.290 0.002 0.003 10.077
N41 #5 C42 #6 40 1 0 1.458 1.446 0.012 0.053 4.922
N41 #5 C43 #7 40 1 0 1.456 1.446 0.010 0.034 4.922
C42 #6 H421 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C42 #6 H422 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C42 #6 H423 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C43 #7 H431 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C43 #7 H432 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C43 #7 H433 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
N5 #8 C6 #9 9 3 1 1.363 1.364 -0.001 0.001 6.273
C6 #9 O61 #10 3 7 0 1.228 1.222 0.006 0.033 12.950
C11 #11 C12 #12 37 37 0 1.412 1.374 0.038 0.530 5.573
C11 #11 C16 #16 37 37 0 1.403 1.374 0.029 0.326 5.573
C12 #12 C13 #13 37 37 0 1.400 1.374 0.026 0.260 5.573
C12 #12 H12 #17 37 5 0 1.088 1.084 0.004 0.006 5.306
C13 #13 C14 #14 37 37 0 1.388 1.374 0.014 0.080 5.573
C13 #13 H13 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C14 #14 C15 #15 37 37 0 1.389 1.374 0.015 0.093 5.573
C14 #14 H14 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C15 #15 C16 #16 37 37 0 1.402 1.374 0.028 0.302 5.573
C15 #15 H15 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C16 #16 H16 #21 37 5 0 1.085 1.084 0.001 0.000 5.306
TOTAL BOND STRAIN ENERGY = 3.0103
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 10 3 0 119.941 116.443 3.498 0.307 1.174
N2 N1 #1 C11 9 10 37 0 114.080 113.553 0.527 0.007 1.222
C6 N1 #1 C11 3 10 37 0 125.978 118.596 7.382 1.159 1.023
N1 N2 #2 N3 10 9 9 0 120.353 109.154 11.199 3.847 1.518
N2 N3 #3 C4 9 9 3 1 120.987 108.355 12.632 4.434 1.390
N3 C4 #4 N41 9 3 40 1 118.547 124.152 -5.605 0.729 1.018
N3 C4 #4 N5 9 3 9 1 122.194 120.094 2.100 0.107 1.119
N41 C4 #4 N5 40 3 9 0 119.259 128.078 -8.819 1.528 0.844
C4 N41 #5 C42 3 40 1 0 119.548 118.319 1.229 0.033 1.007
C4 N41 #5 C43 3 40 1 0 120.313 118.319 1.994 0.087 1.007
C42 N41 #5 C43 1 40 1 0 115.711 113.703 2.008 0.093 1.064
N41 C42 #6 H421 40 1 5 0 111.318 109.870 1.448 0.033 0.719
N41 C42 #6 H422 40 1 5 0 111.180 109.870 1.310 0.027 0.719
N41 C42 #6 H423 40 1 5 0 110.389 109.870 0.519 0.004 0.719
H421 C42 #6 H422 5 1 5 0 106.676 108.836 -2.160 0.054 0.516
H421 C42 #6 H423 5 1 5 0 108.223 108.836 -0.613 0.004 0.516
H422 C42 #6 H423 5 1 5 0 108.923 108.836 0.087 0.000 0.516
N41 C43 #7 H431 40 1 5 0 111.389 109.870 1.519 0.036 0.719
N41 C43 #7 H432 40 1 5 0 110.372 109.870 0.502 0.004 0.719
N41 C43 #7 H433 40 1 5 0 111.147 109.870 1.277 0.025 0.719
H431 C43 #7 H432 5 1 5 0 108.249 108.836 -0.587 0.004 0.516
H431 C43 #7 H433 5 1 5 0 106.697 108.836 -2.139 0.053 0.516
H432 C43 #7 H433 5 1 5 0 108.856 108.836 0.020 0.000 0.516
C4 N5 #8 C6 3 9 3 1 119.071 111.488 7.583 1.437 1.204
N1 C6 #9 N5 10 3 9 1 117.446 116.608 0.838 0.018 1.154
N1 C6 #9 O61 10 3 7 0 124.415 127.152 -2.737 0.152 0.907
N5 C6 #9 O61 9 3 7 1 118.138 127.084 -8.946 2.138 1.147
N1 C11 #11 C12 10 37 37 0 120.088 117.918 2.170 0.104 1.025
N1 C11 #11 C16 10 37 37 0 123.253 117.918 5.335 0.616 1.025
C12 C11 #11 C16 37 37 37 0 116.659 119.977 -3.318 0.165 0.669
C11 C12 #12 C13 37 37 37 0 121.882 119.977 1.905 0.052 0.669
C11 C12 #12 H12 37 37 5 0 121.171 120.571 0.600 0.004 0.563
C13 C12 #12 H12 37 37 5 0 116.948 120.571 -3.623 0.166 0.563
C12 C13 #13 C14 37 37 37 0 120.044 119.977 0.067 0.000 0.669
C12 C13 #13 H13 37 37 5 0 119.888 120.571 -0.683 0.006 0.563
C14 C13 #13 H13 37 37 5 0 120.068 120.571 -0.503 0.003 0.563
C13 C14 #14 C15 37 37 37 0 119.404 119.977 -0.573 0.005 0.669
C13 C14 #14 H14 37 37 5 0 120.352 120.571 -0.219 0.001 0.563
C15 C14 #14 H14 37 37 5 0 120.244 120.571 -0.327 0.001 0.563
C14 C15 #15 C16 37 37 37 0 120.447 119.977 0.470 0.003 0.669
C14 C15 #15 H15 37 37 5 0 119.997 120.571 -0.574 0.004 0.563
C16 C15 #15 H15 37 37 5 0 119.556 120.571 -1.015 0.013 0.563
C11 C16 #16 C15 37 37 37 0 121.564 119.977 1.587 0.037 0.669
C11 C16 #16 H16 37 37 5 0 122.366 120.571 1.795 0.039 0.563
C15 C16 #16 H16 37 37 5 0 116.071 120.571 -4.500 0.258 0.563
TOTAL ANGLE STRAIN ENERGY = 17.7954
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 10 3 0 119.941 3.498 0.013 0.034 0.300
C6 N1 #1 N2 3 10 9 0 119.941 3.498 0.024 0.063 0.300
N2 N1 #1 C11 9 10 37 0 114.080 0.527 0.013 0.005 0.300
C11 N1 #1 N2 37 10 9 0 114.080 0.527 0.045 0.018 0.300
C6 N1 #1 C11 3 10 37 0 125.978 7.382 0.024 0.132 0.300
C11 N1 #1 C6 37 10 3 0 125.978 7.382 0.045 0.251 0.300
N1 N2 #2 N3 10 9 9 0 120.353 11.199 0.013 0.108 0.300
N3 N2 #2 N1 9 9 10 0 120.353 11.199 -0.002 -0.015 0.300
N2 N3 #3 C4 9 9 3 1 120.987 12.632 -0.002 -0.016 0.300
C4 N3 #3 N2 3 9 9 1 120.987 12.632 0.008 0.078 0.300
N3 C4 #4 N41 9 3 40 1 118.547 -5.605 0.008 -0.035 0.300
N41 C4 #4 N3 40 3 9 1 118.547 -5.605 0.023 -0.098 0.300
N3 C4 #4 N5 9 3 9 1 122.194 2.100 0.008 0.013 0.300
N5 C4 #4 N3 9 3 9 1 122.194 2.100 0.002 0.003 0.300
N41 C4 #4 N5 40 3 9 0 119.259 -8.819 0.023 -0.134 0.260
N5 C4 #4 N41 9 3 40 0 119.259 -8.819 0.002 -0.031 0.680
C4 N41 #5 C42 3 40 1 0 119.548 1.229 0.023 0.021 0.300
C42 N41 #5 C4 1 40 3 0 119.548 1.229 0.012 0.011 0.300
C4 N41 #5 C43 3 40 1 0 120.313 1.994 0.023 0.035 0.300
C43 N41 #5 C4 1 40 3 0 120.313 1.994 0.010 0.015 0.300
C42 N41 #5 C43 1 40 1 0 115.711 2.008 0.012 0.019 0.300
C43 N41 #5 C42 1 40 1 0 115.711 2.008 0.010 0.015 0.300
N41 C42 #6 H421 40 1 5 0 111.318 1.448 0.012 0.015 0.335
H421 C42 #6 N41 5 1 40 0 111.318 1.448 0.002 0.000 0.023
N41 C42 #6 H422 40 1 5 0 111.180 1.310 0.012 0.014 0.335
H422 C42 #6 N41 5 1 40 0 111.180 1.310 0.002 0.000 0.023
N41 C42 #6 H423 40 1 5 0 110.389 0.519 0.012 0.005 0.335
H423 C42 #6 N41 5 1 40 0 110.389 0.519 0.002 0.000 0.023
H421 C42 #6 H422 5 1 5 0 106.676 -2.160 0.002 -0.001 0.115
H422 C42 #6 H421 5 1 5 0 106.676 -2.160 0.002 -0.001 0.115
H421 C42 #6 H423 5 1 5 0 108.223 -0.613 0.002 0.000 0.115
H423 C42 #6 H421 5 1 5 0 108.223 -0.613 0.002 0.000 0.115
H422 C42 #6 H423 5 1 5 0 108.923 0.087 0.002 0.000 0.115
H423 C42 #6 H422 5 1 5 0 108.923 0.087 0.002 0.000 0.115
N41 C43 #7 H431 40 1 5 0 111.389 1.519 0.010 0.013 0.335
H431 C43 #7 N41 5 1 40 0 111.389 1.519 0.002 0.000 0.023
N41 C43 #7 H432 40 1 5 0 110.372 0.502 0.010 0.004 0.335
H432 C43 #7 N41 5 1 40 0 110.372 0.502 0.002 0.000 0.023
N41 C43 #7 H433 40 1 5 0 111.147 1.277 0.010 0.011 0.335
H433 C43 #7 N41 5 1 40 0 111.147 1.277 0.002 0.000 0.023
H431 C43 #7 H432 5 1 5 0 108.249 -0.587 0.002 0.000 0.115
H432 C43 #7 H431 5 1 5 0 108.249 -0.587 0.002 0.000 0.115
H431 C43 #7 H433 5 1 5 0 106.697 -2.139 0.002 -0.001 0.115
H433 C43 #7 H431 5 1 5 0 106.697 -2.139 0.002 -0.001 0.115
H432 C43 #7 H433 5 1 5 0 108.856 0.020 0.002 0.000 0.115
H433 C43 #7 H432 5 1 5 0 108.856 0.020 0.002 0.000 0.115
C4 N5 #8 C6 3 9 3 1 119.071 7.583 0.002 0.012 0.300
C6 N5 #8 C4 3 9 3 1 119.071 7.583 -0.001 -0.006 0.300
N1 C6 #9 N5 10 3 9 1 117.446 0.838 0.024 0.015 0.300
N5 C6 #9 N1 9 3 10 1 117.446 0.838 -0.001 -0.001 0.300
N1 C6 #9 O61 10 3 7 0 124.415 -2.737 0.024 -0.058 0.353
O61 C6 #9 N1 7 3 10 0 124.415 -2.737 0.006 -0.032 0.771
N5 C6 #9 O61 9 3 7 2 118.138 -8.946 -0.001 0.007 0.300
O61 C6 #9 N5 7 3 9 2 118.138 -8.946 0.006 -0.040 0.300
N1 C11 #11 C12 10 37 37 0 120.088 2.170 0.045 0.074 0.300
C12 C11 #11 N1 37 37 10 0 120.088 2.170 0.038 0.062 0.300
N1 C11 #11 C16 10 37 37 0 123.253 5.335 0.045 0.181 0.300
C16 C11 #11 N1 37 37 10 0 123.253 5.335 0.029 0.118 0.300
C12 C11 #11 C16 37 37 37 0 116.659 -3.318 0.038 0.129 -0.411
C16 C11 #11 C12 37 37 37 0 116.659 -3.318 0.029 0.100 -0.411
C11 C12 #12 C13 37 37 37 0 121.882 1.905 0.038 -0.074 -0.411
C13 C12 #12 C11 37 37 37 0 121.882 1.905 0.026 -0.051 -0.411
C11 C12 #12 H12 37 37 5 0 121.171 0.600 0.038 0.014 0.250
H12 C12 #12 C11 5 37 37 0 121.171 0.600 0.004 0.002 0.279
C13 C12 #12 H12 37 37 5 0 116.948 -3.623 0.026 -0.059 0.250
H12 C12 #12 C13 5 37 37 0 116.948 -3.623 0.004 -0.010 0.279
C12 C13 #13 C14 37 37 37 0 120.044 0.067 0.026 -0.002 -0.411
C14 C13 #13 C12 37 37 37 0 120.044 0.067 0.014 -0.001 -0.411
C12 C13 #13 H13 37 37 5 0 119.888 -0.683 0.026 -0.011 0.250
H13 C13 #13 C12 5 37 37 0 119.888 -0.683 0.003 -0.001 0.279
C14 C13 #13 H13 37 37 5 0 120.068 -0.503 0.014 -0.005 0.250
H13 C13 #13 C14 5 37 37 0 120.068 -0.503 0.003 -0.001 0.279
C13 C14 #14 C15 37 37 37 0 119.404 -0.573 0.014 0.008 -0.411
C15 C14 #14 C13 37 37 37 0 119.404 -0.573 0.015 0.009 -0.411
C13 C14 #14 H14 37 37 5 0 120.352 -0.219 0.014 -0.002 0.250
H14 C14 #14 C13 5 37 37 0 120.352 -0.219 0.003 0.000 0.279
C15 C14 #14 H14 37 37 5 0 120.244 -0.327 0.015 -0.003 0.250
H14 C14 #14 C15 5 37 37 0 120.244 -0.327 0.003 -0.001 0.279
C14 C15 #15 C16 37 37 37 0 120.447 0.470 0.015 -0.008 -0.411
C16 C15 #15 C14 37 37 37 0 120.447 0.470 0.028 -0.014 -0.411
C14 C15 #15 H15 37 37 5 0 119.997 -0.574 0.015 -0.006 0.250
H15 C15 #15 C14 5 37 37 0 119.997 -0.574 0.004 -0.001 0.279
C16 C15 #15 H15 37 37 5 0 119.556 -1.015 0.028 -0.018 0.250
H15 C15 #15 C16 5 37 37 0 119.556 -1.015 0.004 -0.003 0.279
C11 C16 #16 C15 37 37 37 0 121.564 1.587 0.029 -0.048 -0.411
C15 C16 #16 C11 37 37 37 0 121.564 1.587 0.028 -0.046 -0.411
C11 C16 #16 H16 37 37 5 0 122.366 1.795 0.029 0.033 0.250
H16 C16 #16 C11 5 37 37 0 122.366 1.795 0.001 0.001 0.279
C15 C16 #16 H16 37 37 5 0 116.071 -4.500 0.028 -0.080 0.250
H16 C16 #16 C15 5 37 37 0 116.071 -4.500 0.001 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7296
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C6 C11 #11 9 10 3 37 0.246 0.000 -0.020
N2 N1 C11 C6 #9 9 10 37 3 -0.233 0.000 -0.020
C6 N1 C11 N2 #2 3 10 37 9 0.263 0.000 -0.020
N3 C4 N41 N5 #8 9 3 40 9 0.000 0.000 0.130
N3 C4 N5 N41 #5 9 3 9 40 0.000 0.000 0.130
N41 C4 N5 N3 #3 40 3 9 9 0.000 0.000 0.130
C4 N41 C42 C43 #7 3 40 1 1 -21.077 -0.049 -0.005
C4 N41 C43 C42 #6 3 40 1 1 21.248 -0.049 -0.005
C42 N41 C43 C4 #4 1 40 1 3 -20.318 -0.045 -0.005
N1 C6 N5 O61 #10 10 3 9 7 0.141 0.000 0.130
N1 C6 O61 N5 #8 10 3 7 9 -0.152 0.000 0.130
N5 C6 O61 N1 #1 9 3 7 10 0.142 0.000 0.130
N1 C11 C12 C16 #16 10 37 37 37 0.096 0.000 0.035
N1 C11 C16 C12 #12 10 37 37 37 -0.099 0.000 0.035
C12 C11 C16 N1 #1 37 37 37 10 0.093 0.000 0.035
C11 C12 C13 H12 #17 37 37 37 5 0.000 0.000 0.015
C11 C12 H12 C13 #13 37 37 5 37 0.000 0.000 0.015
C13 C12 H12 C11 #11 37 37 5 37 0.000 0.000 0.015
C12 C13 C14 H13 #18 37 37 37 5 0.000 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 0.000 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 0.000 0.000 0.015
C13 C14 C15 H14 #19 37 37 37 5 0.000 0.000 0.015
C13 C14 H14 C15 #15 37 37 5 37 0.000 0.000 0.015
C15 C14 H14 C13 #13 37 37 5 37 0.000 0.000 0.015
C14 C15 C16 H15 #20 37 37 37 5 0.000 0.000 0.015
C14 C15 H15 C16 #16 37 37 5 37 0.000 0.000 0.015
C16 C15 H15 C14 #14 37 37 5 37 0.000 0.000 0.015
C11 C16 C15 H16 #21 37 37 37 5 0.116 0.000 0.015
C11 C16 H16 C15 #15 37 37 5 37 -0.117 0.000 0.015
C15 C16 H16 C11 #11 37 37 5 37 0.110 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1433
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C4 10 9 9 3 0 -0.481 0.001 0.000 12.000 0.000
N1 C6 #9 N5 #8 C4 10 3 9 3 1 -0.612 0.000 0.000 1.800 0.000
N1 C11 #11 C12 #12 C13 10 37 37 37 0 -179.982 0.000 0.000 7.000 0.000
N1 C11 #11 C12 #12 H12 10 37 37 5 0 0.049 0.000 0.000 7.000 0.000
N1 C11 #11 C16 #16 C15 10 37 37 37 0 179.981 0.000 0.000 7.000 0.000
N1 C11 #11 C16 #16 H16 10 37 37 5 0 0.118 0.000 0.000 7.000 0.000
N2 N1 #1 C6 #9 N5 9 10 3 9 2 0.850 0.001 0.000 6.000 0.000
N2 N1 #1 C6 #9 O61 9 10 3 7 0 -178.979 0.002 0.000 6.000 0.000
N2 N1 #1 C11 #11 C12 9 10 37 37 0 0.612 0.001 0.000 6.000 0.000
N2 N1 #1 C11 #11 C16 9 10 37 37 0 -179.274 0.001 0.000 6.000 0.000
N2 N3 #3 C4 #4 N41 9 9 3 40 1 -179.243 0.000 0.000 1.800 0.000
N2 N3 #3 C4 #4 N5 9 9 3 9 1 0.735 0.000 0.000 1.800 0.000
N3 N2 #2 N1 #1 C6 9 9 10 3 0 -0.302 0.000 0.000 6.000 0.000
N3 N2 #2 N1 #1 C11 9 9 10 37 0 179.968 0.000 0.000 6.000 0.000
N3 C4 #4 N41 #5 C42 9 3 40 1 2 -169.254 0.125 0.000 3.600 0.000
N3 C4 #4 N41 #5 C43 9 3 40 1 2 -13.873 0.207 0.000 3.600 0.000
N3 C4 #4 N5 #8 C6 9 3 9 3 0 -0.144 0.000 0.000 16.000 0.000
C4 N41 #5 C42 #6 H421 3 40 1 5 0 -169.198 0.019 0.000 0.000 0.250
C4 N41 #5 C42 #6 H422 3 40 1 5 0 -50.409 0.015 0.000 0.000 0.250
C4 N41 #5 C42 #6 H423 3 40 1 5 0 70.592 0.019 0.000 0.000 0.250
C4 N41 #5 C43 #7 H431 3 40 1 5 0 169.318 0.019 0.000 0.000 0.250
C4 N41 #5 C43 #7 H432 3 40 1 5 0 -70.404 0.018 0.000 0.000 0.250
C4 N41 #5 C43 #7 H433 3 40 1 5 0 50.479 0.015 0.000 0.000 0.250
C4 N5 #8 C6 #9 O61 3 9 3 7 1 179.228 0.000 0.000 1.800 0.000
N41 C4 #4 N5 #8 C6 40 3 9 3 0 179.834 0.000 0.000 16.000 0.000
C42 N41 #5 C4 #4 N5 1 40 3 9 0 10.768 0.136 0.000 3.900 0.000
C42 N41 #5 C43 #7 H431 1 40 1 5 0 -34.400 0.096 0.000 0.000 0.250
C42 N41 #5 C43 #7 H432 1 40 1 5 0 85.878 0.098 0.000 0.000 0.250
C42 N41 #5 C43 #7 H433 1 40 1 5 0 -153.238 0.104 0.000 0.000 0.250
C43 N41 #5 C4 #4 N5 1 40 3 9 0 166.148 0.224 0.000 3.900 0.000
C43 N41 #5 C42 #6 H421 1 40 1 5 0 34.327 0.097 0.000 0.000 0.250
C43 N41 #5 C42 #6 H422 1 40 1 5 0 153.115 0.105 0.000 0.000 0.250
C43 N41 #5 C42 #6 H423 1 40 1 5 0 -85.883 0.098 0.000 0.000 0.250
N5 C6 #9 N1 #1 C11 9 3 10 37 2 -179.454 0.001 0.000 6.000 0.000
C6 N1 #1 C11 #11 C12 3 10 37 37 0 -179.100 0.001 0.000 6.000 0.000
C6 N1 #1 C11 #11 C16 3 10 37 37 0 1.014 0.002 0.000 6.000 0.000
O61 C6 #9 N1 #1 C11 7 3 10 37 0 0.717 0.001 0.000 6.000 0.000
C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.029 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 -179.984 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 C14 37 37 37 37 0 -0.034 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 H15 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C12 C11 #11 C16 #16 C15 37 37 37 37 0 0.092 0.000 0.000 7.000 0.000
C12 C11 #11 C16 #16 H16 37 37 37 5 0 -179.771 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 C15 37 37 37 37 0 0.033 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 H14 37 37 37 5 0 179.986 0.000 0.000 7.000 0.000
C13 C12 #12 C11 #11 C16 37 37 37 37 0 -0.089 0.000 0.000 7.000 0.000
C13 C14 #14 C15 #15 C16 37 37 37 37 0 -0.030 0.000 0.000 7.000 0.000
C13 C14 #14 C15 #15 H15 37 37 37 5 0 179.930 0.000 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C14 C15 #15 C16 #16 H16 37 37 37 5 0 179.837 0.000 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 37 37 37 5 0 -179.954 0.000 0.000 7.000 0.000
C16 C11 #11 C12 #12 H12 37 37 37 5 0 179.942 0.000 0.000 7.000 0.000
C16 C15 #15 C14 #14 H14 37 37 37 5 0 -179.984 0.000 0.000 7.000 0.000
H12 C12 #12 C13 #13 H13 5 37 37 5 0 -0.014 0.000 0.000 7.000 0.000
H13 C13 #13 C14 #14 H14 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
H14 C14 #14 C15 #15 H15 5 37 37 5 0 -0.023 0.000 0.000 7.000 0.000
H15 C15 #15 C16 #16 H16 5 37 37 5 0 -0.124 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.4087
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-40.682 38.237 69.639 -31.402 -80.320 1.401
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.635 3.922 5.779 -1.858 -7.585 3.938 0.070
N41 #5 N1 #1 4.027 -0.069 0.046 -0.115 7.383 3.890 0.072
N41 #5 N2 #2 3.522 -0.040 0.214 -0.253 3.408 3.841 0.072
C42 #6 N3 #3 3.705 -0.064 0.119 -0.183 -5.165 3.867 0.069
C43 #7 N2 #2 4.036 -0.065 0.040 -0.105 -1.860 3.867 0.069
C43 #7 N3 #3 2.800 1.671 2.788 -1.118 -6.805 3.867 0.069
N5 #8 N2 #2 2.700 2.095 3.384 -1.289 3.712 3.789 0.072
N5 #8 C42 #6 2.757 2.002 3.237 -1.235 -21.649 3.867 0.069
N5 #8 C43 #7 3.635 -0.056 0.151 -0.207 -16.487 3.867 0.069
C6 #9 N3 #3 2.686 2.842 4.355 -1.512 -16.156 3.892 0.069
C6 #9 N41 #5 3.569 -0.026 0.238 -0.265 -45.620 3.938 0.070
C6 #9 C42 #6 4.116 -0.064 0.041 -0.105 24.745 3.961 0.068
O61 #10 N2 #2 3.528 -0.068 0.112 -0.181 2.460 3.655 0.072
O61 #10 N3 #3 3.913 -0.062 0.030 -0.092 10.077 3.655 0.072
O61 #10 C4 #4 3.391 -0.014 0.251 -0.265 -29.335 3.776 0.066
C11 #11 N3 #3 3.510 0.031 0.350 -0.318 -1.727 4.015 0.066
C11 #11 C4 #4 4.069 -0.067 0.072 -0.139 6.706 4.095 0.067
C11 #11 N5 #8 3.723 -0.046 0.172 -0.217 -5.105 4.015 0.066
C11 #11 O61 #10 2.937 0.948 1.733 -0.784 -5.561 3.916 0.061
C12 #12 N2 #2 2.703 3.518 5.221 -1.703 0.841 4.015 0.066
C12 #12 N3 #3 3.940 -0.066 0.085 -0.150 2.634 4.015 0.066
C12 #12 C6 #9 3.783 -0.044 0.181 -0.224 -8.196 4.095 0.067
C12 #12 O61 #10 4.337 -0.046 0.016 -0.062 6.472 3.916 0.061
C13 #13 N1 #1 3.766 -0.048 0.172 -0.220 1.126 4.055 0.068
C13 #13 N2 #2 4.102 -0.065 0.050 -0.115 0.744 4.015 0.066
C14 #14 N1 #1 4.281 -0.061 0.034 -0.095 1.323 4.055 0.068
C14 #14 C11 #11 2.841 3.370 5.039 -1.669 -1.512 4.193 0.068
C15 #15 N1 #1 3.785 -0.051 0.162 -0.213 1.120 4.055 0.068
C15 #15 C6 #9 4.429 -0.056 0.024 -0.080 -9.352 4.095 0.067
C15 #15 O61 #10 4.179 -0.053 0.026 -0.079 6.713 3.916 0.061
C15 #15 C12 #12 2.772 4.291 6.244 -1.952 1.986 4.193 0.068
C16 #16 N2 #2 3.671 -0.034 0.204 -0.238 0.623 4.015 0.066
C16 #16 N5 #8 4.383 -0.053 0.021 -0.075 7.428 4.015 0.066
C16 #16 C6 #9 3.028 1.249 2.193 -0.944 -10.207 4.095 0.067
C16 #16 O61 #10 2.842 1.429 2.396 -0.967 9.818 3.916 0.061
C16 #16 C13 #13 2.782 4.144 6.052 -1.908 1.979 4.193 0.068
H12 #17 N1 #1 2.715 0.374 0.719 -0.346 -1.554 3.563 0.030
H12 #17 N2 #2 2.371 1.500 2.252 -0.752 -1.275 3.489 0.031
H12 #17 N3 #3 3.506 -0.031 0.029 -0.060 -2.956 3.489 0.031
H12 #17 C14 #14 3.379 -0.001 0.104 -0.104 -1.634 3.793 0.025
H12 #17 C15 #15 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025
H12 #17 C16 #16 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H13 #18 C11 #11 3.436 -0.009 0.084 -0.094 1.254 3.793 0.025
H13 #18 C15 #15 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025
H13 #18 C16 #16 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025
H13 #18 H12 #17 2.435 0.081 0.238 -0.157 2.255 2.970 0.022
H14 #19 C11 #11 3.928 -0.023 0.016 -0.039 1.465 3.793 0.025
H14 #19 C12 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H14 #19 C16 #16 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H14 #19 H13 #18 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H15 #20 C11 #11 3.426 -0.008 0.088 -0.095 1.258 3.793 0.025
H15 #20 C12 #12 3.859 -0.024 0.020 -0.044 -1.911 3.793 0.025
H15 #20 C13 #13 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025
H15 #20 H14 #19 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H16 #21 N1 #1 2.789 0.253 0.544 -0.291 -1.513 3.563 0.030
H16 #21 C6 #9 2.780 0.326 0.637 -0.311 14.803 3.633 0.027
H16 #21 O61 #10 2.172 2.249 3.279 -1.029 -12.778 3.280 0.036
H16 #21 C12 #12 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H16 #21 C13 #13 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H16 #21 C14 #14 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025
H16 #21 H15 #20 2.416 0.095 0.260 -0.165 2.273 2.970 0.022
H421 #22 C4 #4 3.378 -0.020 0.069 -0.088 0.000 3.633 0.027
H421 #22 C43 #7 2.597 0.706 1.170 -0.463 0.000 3.599 0.028
H422 #23 C4 #4 2.719 0.440 0.799 -0.359 0.000 3.633 0.027
H422 #23 C43 #7 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H422 #23 N5 #8 2.578 0.587 1.029 -0.442 0.000 3.489 0.031
H422 #23 C6 #9 3.870 -0.024 0.012 -0.036 0.000 3.633 0.027
H423 #24 C4 #4 2.843 0.234 0.504 -0.269 0.000 3.633 0.027
H423 #24 C43 #7 2.948 0.108 0.313 -0.205 0.000 3.599 0.028
H423 #24 N5 #8 2.962 0.050 0.231 -0.181 0.000 3.489 0.031
H431 #25 C4 #4 3.383 -0.020 0.067 -0.087 0.000 3.633 0.027
H431 #25 C42 #6 2.597 0.704 1.167 -0.463 0.000 3.599 0.028
H431 #25 H421 #22 2.247 0.299 0.562 -0.263 0.000 2.970 0.022
H432 #26 N3 #3 3.017 0.026 0.187 -0.161 0.000 3.489 0.031
H432 #26 C4 #4 2.850 0.225 0.490 -0.265 0.000 3.633 0.027
H432 #26 C42 #6 2.947 0.108 0.314 -0.206 0.000 3.599 0.028
H432 #26 H423 #24 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022
H433 #27 N2 #2 3.760 -0.026 0.012 -0.038 0.000 3.489 0.031
H433 #27 N3 #3 2.586 0.565 0.998 -0.433 0.000 3.489 0.031
H433 #27 C4 #4 2.730 0.418 0.768 -0.350 0.000 3.633 0.027
H433 #27 C42 #6 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-DIMETHYLAMINO-2,3-DIHYDRO-3-OXO-2-P-TOLYLIMINO-1H-1,2,4-T 981051410
New Structure Name/Conformational Index: DEFVAL
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=N N2 #2 N+=N C3 #3 CONN O31 #4 O=CN
N4 #5 N=C C5 #6 C=N N51 #7 NC=N C52 #8 CR
C53 #9 CR N21 #10 NC=C C22 #11 CB C23 #12 CB
C24 #13 CB C25 #14 CB C26 #15 CB C27 #16 CB
C28 #17 CR H23 #18 HC H24 #19 HC H26 #20 HC
H27 #21 HC H281 #22 HC H282 #23 HC H283 #24 HC
H521 #25 HC H522 #26 HC H523 #27 HC H531 #28 HC
H532 #29 HC H533 #30 HC H1 #31 HNCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 N2 #2 54 C3 #3 3 O31 #4 7
N4 #5 9 C5 #6 3 N51 #7 40 C52 #8 1
C53 #9 1 N21 #10 40 C22 #11 37 C23 #12 37
C24 #13 37 C25 #14 37 C26 #15 37 C27 #16 37
C28 #17 1 H23 #18 5 H24 #19 5 H26 #20 5
H27 #21 5 H281 #22 5 H282 #23 5 H283 #24 5
H521 #25 5 H522 #26 5 H523 #27 5 H531 #28 5
H532 #29 5 H533 #30 5 H1 #31 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 O31 #4 0.000
N4 #5 0.000 C5 #6 0.000 N51 #7 0.000 C52 #8 0.000
C53 #9 0.000 N21 #10 0.000 C22 #11 0.000 C23 #12 0.000
C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 C27 #16 0.000
C28 #17 0.000 H23 #18 0.000 H24 #19 0.000 H26 #20 0.000
H27 #21 0.000 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000
H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000
H532 #29 0.000 H533 #30 0.000 H1 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.093 N2 #2 0.393 C3 #3 1.110 O31 #4 -0.570
N4 #5 -0.661 C5 #6 0.711 N51 #7 -0.788 C52 #8 0.369
C53 #9 0.369 N21 #10 -0.340 C22 #11 0.100 C23 #12 -0.150
C24 #13 -0.150 C25 #14 -0.143 C26 #15 -0.150 C27 #16 -0.150
C28 #17 0.143 H23 #18 0.150 H24 #19 0.150 H26 #20 0.150
H27 #21 0.150 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000
H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000
H532 #29 0.000 H533 #30 0.000 H1 #31 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 13.92914
Bond Stretching 3.37304
Angle Bending 9.50247
Out-of-Plane Bending -0.56837
Stretch-Bend -0.10114
Bond Torsion
Rotatable Bonds 16.12932
Ring Bonds 0.12615
Total Torsion 16.25547
Nonbonded
vdW Repulsion 56.77368
vdW Attraction -29.53811
Net vdW 27.23557
Electrostatic -41.76790
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 9 54 0 1.332 1.323 0.009 0.027 4.991
N1 #1 C5 #6 9 3 1 1.397 1.364 0.033 0.455 6.273
N2 #2 C3 #3 54 3 1 1.537 1.563 -0.026 0.144 2.771
N2 #2 N21 #10 54 40 0 1.277 1.256 0.021 0.198 6.817
C3 #3 O31 #4 3 7 0 1.216 1.222 -0.006 0.038 12.950
C3 #3 N4 #5 3 9 1 1.341 1.364 -0.023 0.251 6.273
N4 #5 C5 #6 9 3 0 1.304 1.290 0.014 0.133 10.077
C5 #6 N51 #7 3 40 0 1.383 1.370 0.013 0.072 6.110
N51 #7 C52 #8 40 1 0 1.462 1.446 0.016 0.083 4.922
N51 #7 C53 #9 40 1 0 1.465 1.446 0.019 0.118 4.922
C52 #8 H521 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C52 #8 H522 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C52 #8 H523 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C53 #9 H531 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C53 #9 H532 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C53 #9 H533 #30 1 5 0 1.095 1.093 0.002 0.002 4.766
N21 #10 C22 #11 40 37 0 1.419 1.398 0.021 0.182 6.168
N21 #10 H1 #31 40 28 0 1.025 1.018 0.007 0.021 6.576
C22 #11 C23 #12 37 37 0 1.403 1.374 0.029 0.323 5.573
C22 #11 C27 #16 37 37 0 1.404 1.374 0.030 0.333 5.573
C23 #12 C24 #13 37 37 0 1.398 1.374 0.024 0.212 5.573
C23 #12 H23 #18 37 5 0 1.088 1.084 0.004 0.008 5.306
C24 #13 C25 #14 37 37 0 1.398 1.374 0.024 0.222 5.573
C24 #13 H24 #19 37 5 0 1.090 1.084 0.006 0.012 5.306
C25 #14 C26 #15 37 37 0 1.398 1.374 0.024 0.219 5.573
C25 #14 C28 #17 37 1 0 1.502 1.486 0.016 0.088 4.957
C26 #15 C27 #16 37 37 0 1.397 1.374 0.023 0.207 5.573
C26 #15 H26 #20 37 5 0 1.089 1.084 0.005 0.011 5.306
C27 #16 H27 #21 37 5 0 1.088 1.084 0.004 0.007 5.306
C28 #17 H281 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C28 #17 H282 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C28 #17 H283 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.3730
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C5 54 9 3 1 101.117 98.943 2.174 0.168 1.643
N1 N2 #2 C3 9 54 3 1 109.465 114.457 -4.992 0.638 1.128
N1 N2 #2 N21 9 54 40 0 129.478 123.403 6.075 0.926 1.195
C3 N2 #2 N21 3 54 40 1 121.032 116.439 4.593 0.495 1.105
N2 C3 #3 O31 54 3 7 1 120.291 114.184 6.107 1.008 1.288
N2 C3 #3 N4 54 3 9 2 104.718 108.056 -3.338 0.311 1.244
O31 C3 #3 N4 7 3 9 1 134.970 127.084 7.886 1.478 1.147
C3 N4 #5 C5 3 9 3 1 106.170 111.488 -5.318 0.774 1.204
N1 C5 #6 N4 9 3 9 1 118.529 120.094 -1.565 0.061 1.119
N1 C5 #6 N51 9 3 40 1 120.490 124.152 -3.662 0.307 1.018
N4 C5 #6 N51 9 3 40 0 120.979 128.078 -7.099 0.979 0.844
C5 N51 #7 C52 3 40 1 0 121.351 118.319 3.032 0.199 1.007
C5 N51 #7 C53 3 40 1 0 120.349 118.319 2.030 0.090 1.007
C52 N51 #7 C53 1 40 1 0 114.909 113.703 1.206 0.034 1.064
N51 C52 #8 H521 40 1 5 0 110.993 109.870 1.123 0.020 0.719
N51 C52 #8 H522 40 1 5 0 111.440 109.870 1.570 0.038 0.719
N51 C52 #8 H523 40 1 5 0 110.141 109.870 0.271 0.001 0.719
H521 C52 #8 H522 5 1 5 0 106.903 108.836 -1.933 0.043 0.516
H521 C52 #8 H523 5 1 5 0 108.771 108.836 -0.065 0.000 0.516
H522 C52 #8 H523 5 1 5 0 108.481 108.836 -0.355 0.001 0.516
N51 C53 #9 H531 40 1 5 0 111.005 109.870 1.135 0.020 0.719
N51 C53 #9 H532 40 1 5 0 110.165 109.870 0.295 0.001 0.719
N51 C53 #9 H533 40 1 5 0 111.382 109.870 1.512 0.036 0.719
H531 C53 #9 H532 5 1 5 0 108.908 108.836 0.072 0.000 0.516
H531 C53 #9 H533 5 1 5 0 106.863 108.836 -1.973 0.045 0.516
H532 C53 #9 H533 5 1 5 0 108.408 108.836 -0.428 0.002 0.516
N2 N21 #10 C22 54 40 37 0 114.642 107.777 6.865 1.371 1.394
N2 N21 #10 H1 54 40 28 0 118.209 118.714 -0.505 0.004 0.738
C22 N21 #10 H1 37 40 28 0 111.171 110.288 0.883 0.011 0.662
N21 C22 #11 C23 40 37 37 0 119.673 121.633 -1.960 0.089 1.045
N21 C22 #11 C27 40 37 37 0 121.675 121.633 0.042 0.000 1.045
C23 C22 #11 C27 37 37 37 0 118.601 119.977 -1.376 0.028 0.669
C22 C23 #12 C24 37 37 37 0 120.599 119.977 0.622 0.006 0.669
C22 C23 #12 H23 37 37 5 0 121.452 120.571 0.881 0.010 0.563
C24 C23 #12 H23 37 37 5 0 117.948 120.571 -2.623 0.086 0.563
C23 C24 #13 C25 37 37 37 0 120.542 119.977 0.565 0.005 0.669
C23 C24 #13 H24 37 37 5 0 119.471 120.571 -1.100 0.015 0.563
C25 C24 #13 H24 37 37 5 0 119.985 120.571 -0.586 0.004 0.563
C24 C25 #14 C26 37 37 37 0 119.099 119.977 -0.878 0.011 0.669
C24 C25 #14 C28 37 37 1 0 120.422 120.419 0.003 0.000 0.803
C26 C25 #14 C28 37 37 1 0 120.443 120.419 0.024 0.000 0.803
C25 C26 #15 C27 37 37 37 0 120.478 119.977 0.501 0.004 0.669
C25 C26 #15 H26 37 37 5 0 120.025 120.571 -0.546 0.004 0.563
C27 C26 #15 H26 37 37 5 0 119.492 120.571 -1.079 0.014 0.563
C22 C27 #16 C26 37 37 37 0 120.671 119.977 0.694 0.007 0.669
C22 C27 #16 H27 37 37 5 0 121.119 120.571 0.548 0.004 0.563
C26 C27 #16 H27 37 37 5 0 118.188 120.571 -2.383 0.071 0.563
C25 C28 #17 H281 37 1 5 0 109.949 109.491 0.458 0.003 0.627
C25 C28 #17 H282 37 1 5 0 110.882 109.491 1.391 0.026 0.627
C25 C28 #17 H283 37 1 5 0 110.888 109.491 1.397 0.027 0.627
H281 C28 #17 H282 5 1 5 0 108.901 108.836 0.065 0.000 0.516
H281 C28 #17 H283 5 1 5 0 108.901 108.836 0.065 0.000 0.516
H282 C28 #17 H283 5 1 5 0 107.246 108.836 -1.590 0.029 0.516
TOTAL ANGLE STRAIN ENERGY = 9.5025
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C5 54 9 3 1 101.117 2.174 0.009 0.014 0.300
C5 N1 #1 N2 3 9 54 1 101.117 2.174 0.033 0.054 0.300
N1 N2 #2 C3 9 54 3 1 109.465 -4.992 0.009 -0.033 0.300
C3 N2 #2 N1 3 54 9 1 109.465 -4.992 -0.026 0.098 0.300
N1 N2 #2 N21 9 54 40 0 129.478 6.075 0.009 0.040 0.300
N21 N2 #2 N1 40 54 9 0 129.478 6.075 0.021 0.094 0.300
C3 N2 #2 N21 3 54 40 1 121.032 4.593 -0.026 -0.090 0.300
N21 N2 #2 C3 40 54 3 1 121.032 4.593 0.021 0.071 0.300
N2 C3 #3 O31 54 3 7 2 120.291 6.107 -0.026 -0.120 0.300
O31 C3 #3 N2 7 3 54 2 120.291 6.107 -0.006 -0.029 0.300
N2 C3 #3 N4 54 3 9 3 104.718 -3.338 -0.026 0.066 0.300
N4 C3 #3 N2 9 3 54 3 104.718 -3.338 -0.023 0.058 0.300
O31 C3 #3 N4 7 3 9 2 134.970 7.886 -0.006 -0.038 0.300
N4 C3 #3 O31 9 3 7 2 134.970 7.886 -0.023 -0.137 0.300
C3 N4 #5 C5 3 9 3 1 106.170 -5.318 -0.023 0.092 0.300
C5 N4 #5 C3 3 9 3 1 106.170 -5.318 0.014 -0.055 0.300
N1 C5 #6 N4 9 3 9 1 118.529 -1.565 0.033 -0.039 0.300
N4 C5 #6 N1 9 3 9 1 118.529 -1.565 0.014 -0.016 0.300
N1 C5 #6 N51 9 3 40 1 120.490 -3.662 0.033 -0.091 0.300
N51 C5 #6 N1 40 3 9 1 120.490 -3.662 0.013 -0.036 0.300
N4 C5 #6 N51 9 3 40 0 120.979 -7.099 0.014 -0.166 0.680
N51 C5 #6 N4 40 3 9 0 120.979 -7.099 0.013 -0.060 0.260
C5 N51 #7 C52 3 40 1 0 121.351 3.032 0.013 0.030 0.300
C52 N51 #7 C5 1 40 3 0 121.351 3.032 0.016 0.035 0.300
C5 N51 #7 C53 3 40 1 0 120.349 2.030 0.013 0.020 0.300
C53 N51 #7 C5 1 40 3 0 120.349 2.030 0.019 0.028 0.300
C52 N51 #7 C53 1 40 1 0 114.909 1.206 0.016 0.014 0.300
C53 N51 #7 C52 1 40 1 0 114.909 1.206 0.019 0.017 0.300
N51 C52 #8 H521 40 1 5 0 110.993 1.123 0.016 0.015 0.335
H521 C52 #8 N51 5 1 40 0 110.993 1.123 0.002 0.000 0.023
N51 C52 #8 H522 40 1 5 0 111.440 1.570 0.016 0.021 0.335
H522 C52 #8 N51 5 1 40 0 111.440 1.570 0.002 0.000 0.023
N51 C52 #8 H523 40 1 5 0 110.141 0.271 0.016 0.004 0.335
H523 C52 #8 N51 5 1 40 0 110.141 0.271 0.002 0.000 0.023
H521 C52 #8 H522 5 1 5 0 106.903 -1.933 0.002 -0.001 0.115
H522 C52 #8 H521 5 1 5 0 106.903 -1.933 0.002 -0.001 0.115
H521 C52 #8 H523 5 1 5 0 108.771 -0.065 0.002 0.000 0.115
H523 C52 #8 H521 5 1 5 0 108.771 -0.065 0.002 0.000 0.115
H522 C52 #8 H523 5 1 5 0 108.481 -0.355 0.002 0.000 0.115
H523 C52 #8 H522 5 1 5 0 108.481 -0.355 0.002 0.000 0.115
N51 C53 #9 H531 40 1 5 0 111.005 1.135 0.019 0.018 0.335
H531 C53 #9 N51 5 1 40 0 111.005 1.135 0.002 0.000 0.023
N51 C53 #9 H532 40 1 5 0 110.165 0.295 0.019 0.005 0.335
H532 C53 #9 N51 5 1 40 0 110.165 0.295 0.002 0.000 0.023
N51 C53 #9 H533 40 1 5 0 111.382 1.512 0.019 0.024 0.335
H533 C53 #9 N51 5 1 40 0 111.382 1.512 0.002 0.000 0.023
H531 C53 #9 H532 5 1 5 0 108.908 0.072 0.002 0.000 0.115
H532 C53 #9 H531 5 1 5 0 108.908 0.072 0.002 0.000 0.115
H531 C53 #9 H533 5 1 5 0 106.863 -1.973 0.002 -0.001 0.115
H533 C53 #9 H531 5 1 5 0 106.863 -1.973 0.002 -0.001 0.115
H532 C53 #9 H533 5 1 5 0 108.408 -0.428 0.002 0.000 0.115
H533 C53 #9 H532 5 1 5 0 108.408 -0.428 0.002 0.000 0.115
N2 N21 #10 C22 54 40 37 0 114.642 6.865 0.021 0.106 0.300
C22 N21 #10 N2 37 40 54 0 114.642 6.865 0.021 0.107 0.300
N2 N21 #10 H1 54 40 28 0 118.209 -0.505 0.021 -0.008 0.300
H1 N21 #10 N2 28 40 54 0 118.209 -0.505 0.007 -0.001 0.100
C22 N21 #10 H1 37 40 28 0 111.171 0.883 0.021 0.019 0.423
H1 N21 #10 C22 28 40 37 0 111.171 0.883 0.007 0.003 0.186
N21 C22 #11 C23 40 37 37 0 119.673 -1.960 0.021 -0.092 0.901
C23 C22 #11 N21 37 37 40 0 119.673 -1.960 0.029 -0.062 0.429
N21 C22 #11 C27 40 37 37 0 121.675 0.042 0.021 0.002 0.901
C27 C22 #11 N21 37 37 40 0 121.675 0.042 0.030 0.001 0.429
C23 C22 #11 C27 37 37 37 0 118.601 -1.376 0.029 0.042 -0.411
C27 C22 #11 C23 37 37 37 0 118.601 -1.376 0.030 0.042 -0.411
C22 C23 #12 C24 37 37 37 0 120.599 0.622 0.029 -0.019 -0.411
C24 C23 #12 C22 37 37 37 0 120.599 0.622 0.024 -0.015 -0.411
C22 C23 #12 H23 37 37 5 0 121.452 0.881 0.029 0.016 0.250
H23 C23 #12 C22 5 37 37 0 121.452 0.881 0.004 0.003 0.279
C24 C23 #12 H23 37 37 5 0 117.948 -2.623 0.024 -0.039 0.250
H23 C23 #12 C24 5 37 37 0 117.948 -2.623 0.004 -0.008 0.279
C23 C24 #13 C25 37 37 37 0 120.542 0.565 0.024 -0.014 -0.411
C25 C24 #13 C23 37 37 37 0 120.542 0.565 0.024 -0.014 -0.411
C23 C24 #13 H24 37 37 5 0 119.471 -1.100 0.024 -0.016 0.250
H24 C24 #13 C23 5 37 37 0 119.471 -1.100 0.006 -0.004 0.279
C25 C24 #13 H24 37 37 5 0 119.985 -0.586 0.024 -0.009 0.250
H24 C24 #13 C25 5 37 37 0 119.985 -0.586 0.006 -0.002 0.279
C24 C25 #14 C26 37 37 37 0 119.099 -0.878 0.024 0.022 -0.411
C26 C25 #14 C24 37 37 37 0 119.099 -0.878 0.024 0.022 -0.411
C24 C25 #14 C28 37 37 1 0 120.422 0.003 0.024 0.000 0.311
C28 C25 #14 C24 1 37 37 0 120.422 0.003 0.016 0.000 0.485
C26 C25 #14 C28 37 37 1 0 120.443 0.024 0.024 0.000 0.311
C28 C25 #14 C26 1 37 37 0 120.443 0.024 0.016 0.000 0.485
C25 C26 #15 C27 37 37 37 0 120.478 0.501 0.024 -0.012 -0.411
C27 C26 #15 C25 37 37 37 0 120.478 0.501 0.023 -0.012 -0.411
C25 C26 #15 H26 37 37 5 0 120.025 -0.546 0.024 -0.008 0.250
H26 C26 #15 C25 5 37 37 0 120.025 -0.546 0.005 -0.002 0.279
C27 C26 #15 H26 37 37 5 0 119.492 -1.079 0.023 -0.016 0.250
H26 C26 #15 C27 5 37 37 0 119.492 -1.079 0.005 -0.004 0.279
C22 C27 #16 C26 37 37 37 0 120.671 0.694 0.030 -0.021 -0.411
C26 C27 #16 C22 37 37 37 0 120.671 0.694 0.023 -0.017 -0.411
C22 C27 #16 H27 37 37 5 0 121.119 0.548 0.030 0.010 0.250
H27 C27 #16 C22 5 37 37 0 121.119 0.548 0.004 0.002 0.279
C26 C27 #16 H27 37 37 5 0 118.188 -2.383 0.023 -0.035 0.250
H27 C27 #16 C26 5 37 37 0 118.188 -2.383 0.004 -0.007 0.279
C25 C28 #17 H281 37 1 5 0 109.949 0.458 0.016 0.005 0.287
H281 C28 #17 C25 5 1 37 0 109.949 0.458 0.001 0.000 0.074
C25 C28 #17 H282 37 1 5 0 110.882 1.391 0.016 0.016 0.287
H282 C28 #17 C25 5 1 37 0 110.882 1.391 0.002 0.001 0.074
C25 C28 #17 H283 37 1 5 0 110.888 1.397 0.016 0.016 0.287
H283 C28 #17 C25 5 1 37 0 110.888 1.397 0.002 0.001 0.074
H281 C28 #17 H282 5 1 5 0 108.901 0.065 0.001 0.000 0.115
H282 C28 #17 H281 5 1 5 0 108.901 0.065 0.002 0.000 0.115
H281 C28 #17 H283 5 1 5 0 108.901 0.065 0.001 0.000 0.115
H283 C28 #17 H281 5 1 5 0 108.901 0.065 0.002 0.000 0.115
H282 C28 #17 H283 5 1 5 0 107.246 -1.590 0.002 -0.001 0.115
H283 C28 #17 H282 5 1 5 0 107.246 -1.590 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1011
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 N2 C3 N21 #10 9 54 3 40 -1.410 0.001 0.020
N1 N2 N21 C3 #3 9 54 40 3 1.723 0.001 0.020
C3 N2 N21 N1 #1 3 54 40 9 -1.552 0.001 0.020
N2 C3 O31 N4 #5 54 3 7 9 -1.370 0.005 0.130
N2 C3 N4 O31 #4 54 3 9 7 1.223 0.004 0.130
O31 C3 N4 N2 #2 7 3 9 54 -1.672 0.008 0.130
N1 C5 N4 N51 #7 9 3 9 40 0.435 0.001 0.130
N1 C5 N51 N4 #5 9 3 40 9 -0.444 0.001 0.130
N4 C5 N51 N1 #1 9 3 40 9 0.446 0.001 0.130
C5 N51 C52 C53 #9 3 40 1 1 18.726 -0.038 -0.005
C5 N51 C53 C52 #8 3 40 1 1 -18.524 -0.038 -0.005
C52 N51 C53 C5 #6 1 40 1 3 17.595 -0.034 -0.005
N2 N21 C22 H1 #31 54 40 37 28 -39.194 -0.168 -0.005
N2 N21 H1 C22 #11 54 40 28 37 40.678 -0.181 -0.005
C22 N21 H1 N2 #2 37 40 28 54 -38.022 -0.158 -0.005
N21 C22 C23 C27 #16 40 37 37 37 2.237 0.005 0.046
N21 C22 C27 C23 #12 40 37 37 37 -2.284 0.005 0.046
C23 C22 C27 N21 #10 37 37 37 40 2.214 0.005 0.046
C22 C23 C24 H23 #18 37 37 37 5 0.000 0.000 0.015
C22 C23 H23 C24 #13 37 37 5 37 0.000 0.000 0.015
C24 C23 H23 C22 #11 37 37 5 37 0.000 0.000 0.015
C23 C24 C25 H24 #19 37 37 37 5 0.357 0.000 0.015
C23 C24 H24 C25 #14 37 37 5 37 -0.354 0.000 0.015
C25 C24 H24 C23 #12 37 37 5 37 0.355 0.000 0.015
C24 C25 C26 C28 #17 37 37 37 1 -1.872 0.003 0.040
C24 C25 C28 C26 #15 37 37 1 37 1.897 0.003 0.040
C26 C25 C28 C24 #13 37 37 1 37 -1.897 0.003 0.040
C25 C26 C27 H26 #20 37 37 37 5 0.702 0.000 0.015
C25 C26 H26 C27 #16 37 37 5 37 -0.698 0.000 0.015
C27 C26 H26 C25 #14 37 37 5 37 0.695 0.000 0.015
C22 C27 C26 H27 #21 37 37 37 5 -1.471 0.001 0.015
C22 C27 H27 C26 #15 37 37 5 37 1.478 0.001 0.015
C26 C27 H27 C22 #11 37 37 5 37 -1.436 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5684
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 O31 9 54 3 7 1 -178.961 0.001 0.000 2.500 0.000
N1 N2 #2 C3 #3 N4 9 54 3 9 1 -0.377 0.000 0.000 2.500 0.000
N1 N2 #2 N21 #10 C22 9 54 40 37 0 34.821 1.174 0.000 3.600 0.000
N1 N2 #2 N21 #10 H1 9 54 40 28 0 169.004 0.131 0.000 3.600 0.000
N1 C5 #6 N4 #5 C3 9 3 9 3 0 -0.027 0.000 0.000 16.000 0.000
N1 C5 #6 N51 #7 C52 9 3 40 1 2 -13.275 0.190 0.000 3.600 0.000
N1 C5 #6 N51 #7 C53 9 3 40 1 2 -171.435 0.080 0.000 3.600 0.000
N2 N1 #1 C5 #6 N4 54 9 3 9 1 -0.215 0.000 0.000 1.800 0.000
N2 N1 #1 C5 #6 N51 54 9 3 40 1 -179.710 0.000 0.000 1.800 0.000
N2 C3 #3 N4 #5 C5 54 3 9 3 1 0.227 0.000 0.000 1.800 0.000
N2 N21 #10 C22 #11 C23 54 40 37 37 0 106.057 3.694 0.000 4.000 0.000
N2 N21 #10 C22 #11 C27 54 40 37 37 0 -71.314 3.589 0.000 4.000 0.000
C3 N2 #2 N1 #1 C5 3 54 9 3 0 0.334 0.000 0.000 12.000 0.000
C3 N2 #2 N21 #10 C22 3 54 40 37 2 -147.190 1.057 0.000 3.600 0.000
C3 N2 #2 N21 #10 H1 3 54 40 28 2 -13.007 0.182 0.000 3.600 0.000
C3 N4 #5 C5 #6 N51 3 9 3 40 0 179.465 0.001 0.000 16.000 0.000
O31 C3 #3 N2 #2 N21 7 3 54 40 1 2.685 0.005 0.000 2.500 0.000
O31 C3 #3 N4 #5 C5 7 3 9 3 1 178.498 0.001 0.000 1.800 0.000
N4 C3 #3 N2 #2 N21 9 3 54 40 1 -178.732 0.001 0.000 2.500 0.000
N4 C5 #6 N51 #7 C52 9 3 40 1 0 167.243 0.190 0.000 3.900 0.000
N4 C5 #6 N51 #7 C53 9 3 40 1 0 9.083 0.097 0.000 3.900 0.000
C5 N1 #1 N2 #2 N21 3 9 54 40 0 178.507 0.008 0.000 12.000 0.000
C5 N51 #7 C52 #8 H521 3 40 1 5 0 46.319 0.031 0.000 0.000 0.250
C5 N51 #7 C52 #8 H522 3 40 1 5 0 165.348 0.035 0.000 0.000 0.250
C5 N51 #7 C52 #8 H523 3 40 1 5 0 -74.202 0.033 0.000 0.000 0.250
C5 N51 #7 C53 #9 H531 3 40 1 5 0 -47.482 0.026 0.000 0.000 0.250
C5 N51 #7 C53 #9 H532 3 40 1 5 0 73.234 0.029 0.000 0.000 0.250
C5 N51 #7 C53 #9 H533 3 40 1 5 0 -166.431 0.030 0.000 0.000 0.250
C52 N51 #7 C53 #9 H531 1 40 1 5 0 153.023 0.105 0.000 0.000 0.250
C52 N51 #7 C53 #9 H532 1 40 1 5 0 -86.261 0.101 0.000 0.000 0.250
C52 N51 #7 C53 #9 H533 1 40 1 5 0 34.073 0.099 0.000 0.000 0.250
C53 N51 #7 C52 #8 H521 1 40 1 5 0 -154.411 0.096 0.000 0.000 0.250
C53 N51 #7 C52 #8 H522 1 40 1 5 0 -35.382 0.090 0.000 0.000 0.250
C53 N51 #7 C52 #8 H523 1 40 1 5 0 85.068 0.093 0.000 0.000 0.250
N21 C22 #11 C23 #12 C24 40 37 37 37 0 -177.720 0.011 0.000 7.000 0.000
N21 C22 #11 C23 #12 H23 40 37 37 5 0 2.232 0.011 0.000 7.000 0.000
N21 C22 #11 C27 #16 C26 40 37 37 37 0 177.753 0.011 0.000 7.000 0.000
N21 C22 #11 C27 #16 H27 40 37 37 5 0 -3.965 0.033 0.000 7.000 0.000
C22 C23 #12 C24 #13 C25 37 37 37 37 0 -0.467 0.000 0.000 7.000 0.000
C22 C23 #12 C24 #13 H24 37 37 37 5 0 179.944 0.000 0.000 7.000 0.000
C22 C27 #16 C26 #15 C25 37 37 37 37 0 0.294 0.000 0.000 7.000 0.000
C22 C27 #16 C26 #15 H26 37 37 37 5 0 179.488 0.001 0.000 7.000 0.000
C23 C22 #11 N21 #10 H1 37 37 40 28 0 -31.280 2.937 0.715 2.628 3.355
C23 C22 #11 C27 #16 C26 37 37 37 37 0 0.355 0.000 0.000 7.000 0.000
C23 C22 #11 C27 #16 H27 37 37 37 5 0 178.636 0.004 0.000 7.000 0.000
C23 C24 #13 C25 #14 C26 37 37 37 37 0 1.108 0.003 0.000 7.000 0.000
C23 C24 #13 C25 #14 C28 37 37 37 1 0 178.937 0.002 0.000 7.000 0.000
C24 C23 #12 C22 #11 C27 37 37 37 37 0 -0.269 0.000 0.000 7.000 0.000
C24 C25 #14 C26 #15 C27 37 37 37 37 0 -1.021 0.002 0.000 7.000 0.000
C24 C25 #14 C26 #15 H26 37 37 37 5 0 179.789 0.000 0.000 7.000 0.000
C24 C25 #14 C28 #17 H281 37 37 1 5 0 -88.814 -0.236 0.000 -0.420 0.391
C24 C25 #14 C28 #17 H282 37 37 1 5 0 31.670 0.063 0.000 -0.420 0.391
C24 C25 #14 C28 #17 H283 37 37 1 5 0 150.697 0.088 0.000 -0.420 0.391
C25 C24 #13 C23 #12 H23 37 37 37 5 0 179.579 0.000 0.000 7.000 0.000
C25 C26 #15 C27 #16 H27 37 37 37 5 0 -178.037 0.008 0.000 7.000 0.000
C26 C25 #14 C24 #13 H24 37 37 37 5 0 -179.305 0.001 0.000 7.000 0.000
C26 C25 #14 C28 #17 H281 37 37 1 5 0 88.985 -0.235 0.000 -0.420 0.391
C26 C25 #14 C28 #17 H282 37 37 1 5 0 -150.530 0.088 0.000 -0.420 0.391
C26 C25 #14 C28 #17 H283 37 37 1 5 0 -31.503 0.065 0.000 -0.420 0.391
C27 C22 #11 N21 #10 H1 37 37 40 28 0 151.349 2.207 0.715 2.628 3.355
C27 C22 #11 C23 #12 H23 37 37 37 5 0 179.684 0.000 0.000 7.000 0.000
C27 C26 #15 C25 #14 C28 37 37 37 1 0 -178.850 0.003 0.000 7.000 0.000
C28 C25 #14 C24 #13 H24 1 37 37 5 0 -1.476 0.005 0.000 7.000 0.000
C28 C25 #14 C26 #15 H26 1 37 37 5 0 1.960 0.008 0.000 7.000 0.000
H23 C23 #12 C24 #13 H24 5 37 37 5 0 -0.011 0.000 0.000 7.000 0.000
H26 C26 #15 C27 #16 H27 5 37 37 5 0 1.157 0.003 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 16.2555
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
1.597 27.236 56.774 -29.538 -41.768 16.129
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O31 #4 N1 #1 3.470 -0.063 0.138 -0.201 3.751 3.655 0.072
C5 #6 O31 #4 3.321 0.019 0.322 -0.303 -29.940 3.776 0.066
N51 #7 N2 #2 3.434 0.104 0.506 -0.402 -22.146 4.032 0.071
N51 #7 C3 #3 3.439 0.035 0.372 -0.337 -62.455 3.938 0.070
C52 #8 N1 #1 2.866 1.255 2.217 -0.962 -2.931 3.867 0.069
C52 #8 N2 #2 4.144 -0.068 0.052 -0.119 11.486 4.053 0.069
C52 #8 C3 #3 4.577 -0.042 0.010 -0.052 29.402 3.961 0.068
C52 #8 N4 #5 3.667 -0.061 0.135 -0.196 -16.346 3.867 0.069
C53 #9 N1 #1 3.751 -0.067 0.102 -0.169 -2.249 3.867 0.069
C53 #9 N2 #2 4.560 -0.049 0.015 -0.064 10.448 4.053 0.069
C53 #9 C3 #3 4.123 -0.064 0.040 -0.104 32.602 3.961 0.068
C53 #9 N4 #5 2.804 1.643 2.750 -1.107 -21.289 3.867 0.069
N21 #10 O31 #4 2.809 0.984 1.842 -0.858 16.883 3.717 0.070
N21 #10 N4 #5 3.485 -0.029 0.243 -0.271 15.834 3.841 0.072
N21 #10 C5 #6 3.372 0.086 0.468 -0.383 -17.594 3.938 0.070
C22 #11 N1 #1 2.813 2.326 3.646 -1.321 -0.809 4.015 0.066
C22 #11 C3 #3 3.651 -0.004 0.279 -0.283 7.470 4.095 0.067
C22 #11 O31 #4 4.094 -0.057 0.034 -0.091 -4.568 3.916 0.061
C22 #11 N4 #5 4.495 -0.048 0.015 -0.063 -4.829 4.015 0.066
C22 #11 C5 #6 4.078 -0.067 0.071 -0.138 5.720 4.095 0.067
C23 #12 N1 #1 3.864 -0.063 0.108 -0.170 1.184 4.015 0.066
C23 #12 N2 #2 3.258 0.618 1.315 -0.696 -4.438 4.174 0.070
C23 #12 C3 #3 4.376 -0.058 0.028 -0.087 -12.492 4.095 0.067
C24 #13 N2 #2 4.463 -0.061 0.029 -0.090 -4.337 4.174 0.070
C24 #13 N21 #10 3.724 -0.039 0.198 -0.237 3.366 4.055 0.068
C25 #14 N21 #10 4.240 -0.063 0.038 -0.101 3.776 4.055 0.068
C25 #14 C22 #11 2.822 3.597 5.338 -1.740 -1.244 4.193 0.068
C26 #15 N1 #1 4.147 -0.064 0.044 -0.107 1.104 4.015 0.066
C26 #15 N2 #2 4.293 -0.068 0.049 -0.116 -4.508 4.174 0.070
C26 #15 N21 #10 3.740 -0.043 0.187 -0.230 3.351 4.055 0.068
C26 #15 C23 #12 2.788 4.050 5.929 -1.879 1.974 4.193 0.068
C27 #16 N1 #1 3.012 1.030 1.883 -0.853 1.513 4.015 0.066
C27 #16 N2 #2 3.018 1.710 2.846 -1.136 -4.785 4.174 0.070
C27 #16 C3 #3 4.547 -0.050 0.017 -0.067 -12.028 4.095 0.067
C27 #16 C5 #6 4.407 -0.057 0.026 -0.083 -7.947 4.095 0.067
C27 #16 C24 #13 2.787 4.072 5.959 -1.886 1.975 4.193 0.068
C28 #17 C22 #11 4.324 -0.059 0.031 -0.090 1.089 4.075 0.067
C28 #17 C23 #12 3.804 -0.050 0.158 -0.208 -1.391 4.075 0.067
C28 #17 C27 #16 3.804 -0.050 0.158 -0.209 -1.391 4.075 0.067
H23 #18 N2 #2 3.469 -0.016 0.072 -0.088 5.562 3.763 0.026
H23 #18 N21 #10 2.691 0.422 0.788 -0.366 -4.634 3.563 0.030
H23 #18 C25 #14 3.398 -0.004 0.097 -0.101 -1.555 3.793 0.025
H23 #18 C26 #15 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H23 #18 C27 #16 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H24 #19 C22 #11 3.415 -0.006 0.091 -0.097 1.078 3.793 0.025
H24 #19 C26 #15 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H24 #19 C27 #16 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H24 #19 C28 #17 2.726 0.383 0.722 -0.339 1.931 3.599 0.028
H24 #19 H23 #18 2.444 0.075 0.228 -0.153 2.247 2.970 0.022
H26 #20 C22 #11 3.416 -0.007 0.091 -0.097 1.078 3.793 0.025
H26 #20 C23 #12 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H26 #20 C24 #13 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H26 #20 C28 #17 2.727 0.381 0.720 -0.339 1.930 3.599 0.028
H27 #21 N1 #1 2.842 0.133 0.369 -0.236 -1.602 3.489 0.031
H27 #21 N2 #2 3.060 0.115 0.314 -0.199 6.295 3.763 0.026
H27 #21 N21 #10 2.726 0.353 0.690 -0.337 -4.576 3.563 0.030
H27 #21 C23 #12 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H27 #21 C24 #13 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H27 #21 C25 #14 3.398 -0.004 0.097 -0.101 -1.555 3.793 0.025
H27 #21 H26 #20 2.448 0.073 0.224 -0.152 2.244 2.970 0.022
H281 #22 C24 #13 3.022 0.157 0.371 -0.215 0.000 3.793 0.025
H281 #22 C26 #15 3.023 0.155 0.369 -0.214 0.000 3.793 0.025
H281 #22 H24 #19 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022
H281 #22 H26 #20 3.142 -0.019 0.010 -0.030 0.000 2.970 0.022
H282 #23 C23 #12 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025
H282 #23 C24 #13 2.676 0.797 1.265 -0.468 0.000 3.793 0.025
H282 #23 C26 #15 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025
H282 #23 H24 #19 2.482 0.053 0.192 -0.139 0.000 2.970 0.022
H283 #24 C24 #13 3.378 -0.001 0.104 -0.104 0.000 3.793 0.025
H283 #24 C26 #15 2.676 0.798 1.266 -0.468 0.000 3.793 0.025
H283 #24 C27 #16 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025
H283 #24 H26 #20 2.480 0.054 0.193 -0.139 0.000 2.970 0.022
H521 #25 N1 #1 2.615 0.489 0.892 -0.403 0.000 3.489 0.031
H521 #25 N2 #2 3.942 -0.024 0.014 -0.038 0.000 3.763 0.026
H521 #25 C5 #6 2.719 0.439 0.798 -0.358 0.000 3.633 0.027
H521 #25 C53 #9 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H522 #26 C5 #6 3.380 -0.020 0.068 -0.088 0.000 3.633 0.027
H522 #26 C53 #9 2.596 0.708 1.172 -0.464 0.000 3.599 0.028
H523 #27 N1 #1 3.129 -0.006 0.121 -0.127 0.000 3.489 0.031
H523 #27 C5 #6 2.887 0.183 0.427 -0.244 0.000 3.633 0.027
H523 #27 C53 #9 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H531 #28 N4 #5 2.606 0.511 0.922 -0.412 0.000 3.489 0.031
H531 #28 C5 #6 2.712 0.456 0.820 -0.365 0.000 3.633 0.027
H531 #28 C52 #8 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H532 #29 N4 #5 3.033 0.020 0.176 -0.155 0.000 3.489 0.031
H532 #29 C5 #6 2.868 0.203 0.458 -0.254 0.000 3.633 0.027
H532 #29 C52 #8 2.945 0.109 0.316 -0.206 0.000 3.599 0.028
H532 #29 H523 #27 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022
H533 #30 C5 #6 3.376 -0.019 0.069 -0.089 0.000 3.633 0.027
H533 #30 C52 #8 2.589 0.730 1.201 -0.472 0.000 3.599 0.028
H533 #30 H522 #26 2.239 0.313 0.582 -0.269 0.000 2.970 0.022
H533 #30 H523 #27 3.135 -0.020 0.011 -0.030 0.000 2.970 0.022
H1 #31 C3 #3 2.598 0.252 0.560 -0.308 41.756 3.299 0.033
H1 #31 O31 #4 2.483 -0.019 0.015 -0.034 -29.886 2.443 0.019
H1 #31 C23 #12 2.564 0.459 0.850 -0.391 -5.716 3.403 0.031
H1 #31 C27 #16 3.275 -0.029 0.051 -0.081 -4.495 3.403 0.031
H1 #31 H23 #18 2.426 0.014 0.120 -0.106 8.048 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-IMINOCYCLOPENTANE-DITHIOIC ACID 981051410
New Structure Name/Conformational Index: DEFYUI
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C S2 #2 S N1 #3 NC=C C1 #4 CSS
C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR
C6 #9 CR H3 #10 HS H1 #11 HNCC H2 #12 HNCC
H41 #13 HC H42 #14 HC H51 #15 HC H52 #16 HC
H61 #17 HC H62 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 S2 #2 15 N1 #3 40 C1 #4 3
C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1
C6 #9 1 H3 #10 71 H1 #11 28 H2 #12 28
H41 #13 5 H42 #14 5 H51 #15 5 H52 #16 5
H61 #17 5 H62 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 H3 #10 0.000 H1 #11 0.000 H2 #12 0.000
H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000
H61 #17 0.000 H62 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 S2 #2 -0.321 N1 #3 -0.900 C1 #4 0.507
C2 #5 -0.124 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.000
C6 #9 0.138 H3 #10 0.180 H1 #11 0.400 H2 #12 0.400
H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000
H61 #17 0.000 H62 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 17.23115
Bond Stretching 1.18288
Angle Bending 11.63992
Out-of-Plane Bending -0.79345
Stretch-Bend -0.23466
Bond Torsion
Rotatable Bonds 1.89843
Ring Bonds -4.12124
Total Torsion -2.22281
Nonbonded
vdW Repulsion 24.59596
vdW Attraction -14.65291
Net vdW 9.94304
Electrostatic -2.28377
RMS gradient = 2.45E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 16 3 0 1.685 1.665 0.020 0.128 4.735
S2 #2 C1 #4 15 3 0 1.769 1.748 0.021 0.112 3.536
S2 #2 H3 #10 15 71 0 1.341 1.341 0.000 0.000 4.014
N1 #3 C3 #6 40 2 0 1.369 1.370 -0.001 0.001 6.110
N1 #3 H1 #11 40 28 0 1.017 1.018 -0.001 0.001 6.576
N1 #3 H2 #12 40 28 0 1.021 1.018 0.003 0.005 6.576
C1 #4 C2 #5 3 2 1 1.499 1.468 0.031 0.292 4.565
C2 #5 C3 #6 2 2 0 1.348 1.333 0.015 0.140 9.505
C2 #5 C6 #9 2 1 0 1.507 1.482 0.025 0.188 4.539
C3 #6 C4 #7 2 1 0 1.507 1.482 0.025 0.192 4.539
C4 #7 C5 #8 1 1 0 1.519 1.508 0.011 0.036 4.258
C4 #7 H41 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #7 H42 #14 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #8 C6 #9 1 1 0 1.524 1.508 0.016 0.072 4.258
C5 #8 H51 #15 1 5 0 1.098 1.093 0.005 0.008 4.766
C5 #8 H52 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #9 H61 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #9 H62 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.1829
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S2 #2 H3 3 15 71 0 95.277 97.000 -1.723 0.055 0.830
C3 N1 #3 H1 2 40 28 0 114.799 111.053 3.746 0.230 0.767
C3 N1 #3 H2 2 40 28 0 114.275 111.053 3.222 0.171 0.767
H1 N1 #3 H2 28 40 28 0 112.761 109.160 3.601 0.155 0.560
S1 C1 #4 S2 16 3 15 0 117.265 124.329 -7.064 1.126 0.981
S1 C1 #4 C2 16 3 2 1 127.730 124.850 2.880 0.157 0.881
S2 C1 #4 C2 15 3 2 1 114.991 112.105 2.886 0.189 1.057
C1 C2 #5 C3 3 2 2 1 127.022 111.297 15.725 2.630 0.545
C1 C2 #5 C6 3 2 1 1 122.615 116.104 6.511 0.619 0.698
C3 C2 #5 C6 2 2 1 0 110.354 122.141 -11.787 2.215 0.672
N1 C3 #6 C2 40 2 2 0 130.610 126.830 3.780 0.236 0.773
N1 C3 #6 C4 40 2 1 0 118.096 118.515 -0.419 0.004 0.982
C2 C3 #6 C4 2 2 1 0 111.294 122.141 -10.847 1.865 0.672
C3 C4 #7 C5 2 1 1 0 103.031 109.445 -6.414 0.694 0.736
C3 C4 #7 H41 2 1 5 0 112.421 110.292 2.129 0.062 0.632
C3 C4 #7 H42 2 1 5 0 110.160 110.292 -0.132 0.000 0.632
C5 C4 #7 H41 1 1 5 0 110.876 110.549 0.327 0.001 0.636
C5 C4 #7 H42 1 1 5 0 111.424 110.549 0.875 0.011 0.636
H41 C4 #7 H42 5 1 5 0 108.869 108.836 0.033 0.000 0.516
C4 C5 #8 C6 1 1 1 0 105.318 109.608 -4.290 0.354 0.851
C4 C5 #8 H51 1 1 5 0 109.812 110.549 -0.737 0.008 0.636
C4 C5 #8 H52 1 1 5 0 112.355 110.549 1.806 0.045 0.636
C6 C5 #8 H51 1 1 5 0 109.798 110.549 -0.751 0.008 0.636
C6 C5 #8 H52 1 1 5 0 112.297 110.549 1.748 0.042 0.636
H51 C5 #8 H52 5 1 5 0 107.265 108.836 -1.571 0.028 0.516
C2 C6 #9 C5 2 1 1 0 103.577 109.445 -5.868 0.578 0.736
C2 C6 #9 H61 2 1 5 0 113.406 110.292 3.114 0.131 0.632
C2 C6 #9 H62 2 1 5 0 110.357 110.292 0.065 0.000 0.632
C5 C6 #9 H61 1 1 5 0 109.264 110.549 -1.285 0.023 0.636
C5 C6 #9 H62 1 1 5 0 110.887 110.549 0.338 0.002 0.636
H61 C6 #9 H62 5 1 5 0 109.250 108.836 0.414 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 11.6399
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S2 #2 H3 3 15 71 0 95.277 -1.723 0.021 -0.014 0.150
C3 N1 #3 H1 2 40 28 0 114.799 3.746 -0.001 -0.005 0.342
H1 N1 #3 C3 28 40 2 0 114.799 3.746 -0.001 -0.002 0.156
C3 N1 #3 H2 2 40 28 0 114.275 3.222 -0.001 -0.004 0.342
H2 N1 #3 C3 28 40 2 0 114.275 3.222 0.003 0.004 0.156
H1 N1 #3 H2 28 40 28 0 112.761 3.601 -0.001 -0.001 0.094
H2 N1 #3 H1 28 40 28 0 112.761 3.601 0.003 0.003 0.094
S1 C1 #4 S2 16 3 15 0 117.265 -7.064 0.020 -0.175 0.500
S2 C1 #4 S1 15 3 16 0 117.265 -7.064 0.021 -0.190 0.500
S1 C1 #4 C2 16 3 2 1 127.730 2.880 0.020 0.071 0.500
C2 C1 #4 S1 2 3 16 1 127.730 2.880 0.031 0.067 0.300
S2 C1 #4 C2 15 3 2 1 114.991 2.886 0.021 0.078 0.500
C2 C1 #4 S2 2 3 15 1 114.991 2.886 0.031 0.067 0.300
C1 C2 #5 C3 3 2 2 2 127.022 15.725 0.031 0.136 0.112
C3 C2 #5 C1 2 2 3 2 127.022 15.725 0.015 0.089 0.155
C1 C2 #5 C6 3 2 1 2 122.615 6.511 0.031 0.147 0.292
C6 C2 #5 C1 1 2 3 2 122.615 6.511 0.025 0.098 0.244
C3 C2 #5 C6 2 2 1 0 110.354 -11.787 0.015 -0.089 0.207
C6 C2 #5 C3 1 2 2 0 110.354 -11.787 0.025 -0.148 0.203
N1 C3 #6 C2 40 2 2 0 130.610 3.780 -0.001 -0.005 0.390
C2 C3 #6 N1 2 2 40 0 130.610 3.780 0.015 0.040 0.289
N1 C3 #6 C4 40 2 1 0 118.096 -0.419 -0.001 0.000 0.300
C4 C3 #6 N1 1 2 40 0 118.096 -0.419 0.025 -0.008 0.300
C2 C3 #6 C4 2 2 1 0 111.294 -10.847 0.015 -0.082 0.207
C4 C3 #6 C2 1 2 2 0 111.294 -10.847 0.025 -0.137 0.203
C3 C4 #7 C5 2 1 1 0 103.031 -6.414 0.025 -0.079 0.197
C5 C4 #7 C3 1 1 2 0 103.031 -6.414 0.011 -0.024 0.136
C3 C4 #7 H41 2 1 5 0 112.421 2.129 0.025 0.031 0.234
H41 C4 #7 C3 5 1 2 0 112.421 2.129 0.002 0.001 0.088
C3 C4 #7 H42 2 1 5 0 110.160 -0.132 0.025 -0.002 0.234
H42 C4 #7 C3 5 1 2 0 110.160 -0.132 0.003 0.000 0.088
C5 C4 #7 H41 1 1 5 0 110.876 0.327 0.011 0.002 0.227
H41 C4 #7 C5 5 1 1 0 110.876 0.327 0.002 0.000 0.070
C5 C4 #7 H42 1 1 5 0 111.424 0.875 0.011 0.005 0.227
H42 C4 #7 C5 5 1 1 0 111.424 0.875 0.003 0.000 0.070
H41 C4 #7 H42 5 1 5 0 108.869 0.033 0.002 0.000 0.115
H42 C4 #7 H41 5 1 5 0 108.869 0.033 0.003 0.000 0.115
C4 C5 #8 C6 1 1 1 0 105.318 -4.290 0.011 -0.024 0.206
C6 C5 #8 C4 1 1 1 0 105.318 -4.290 0.016 -0.035 0.206
C4 C5 #8 H51 1 1 5 0 109.812 -0.737 0.011 -0.005 0.227
H51 C5 #8 C4 5 1 1 0 109.812 -0.737 0.005 -0.001 0.070
C4 C5 #8 H52 1 1 5 0 112.355 1.806 0.011 0.011 0.227
H52 C5 #8 C4 5 1 1 0 112.355 1.806 0.002 0.001 0.070
C6 C5 #8 H51 1 1 5 0 109.798 -0.751 0.016 -0.007 0.227
H51 C5 #8 C6 5 1 1 0 109.798 -0.751 0.005 -0.001 0.070
C6 C5 #8 H52 1 1 5 0 112.297 1.748 0.016 0.016 0.227
H52 C5 #8 C6 5 1 1 0 112.297 1.748 0.002 0.000 0.070
H51 C5 #8 H52 5 1 5 0 107.265 -1.571 0.005 -0.002 0.115
H52 C5 #8 H51 5 1 5 0 107.265 -1.571 0.002 -0.001 0.115
C2 C6 #9 C5 2 1 1 0 103.577 -5.868 0.025 -0.071 0.197
C5 C6 #9 C2 1 1 2 0 103.577 -5.868 0.016 -0.031 0.136
C2 C6 #9 H61 2 1 5 0 113.406 3.114 0.025 0.045 0.234
H61 C6 #9 C2 5 1 2 0 113.406 3.114 0.001 0.001 0.088
C2 C6 #9 H62 2 1 5 0 110.357 0.065 0.025 0.001 0.234
H62 C6 #9 C2 5 1 2 0 110.357 0.065 0.003 0.000 0.088
C5 C6 #9 H61 1 1 5 0 109.264 -1.285 0.016 -0.011 0.227
H61 C6 #9 C5 5 1 1 0 109.264 -1.285 0.001 0.000 0.070
C5 C6 #9 H62 1 1 5 0 110.887 0.338 0.016 0.003 0.227
H62 C6 #9 C5 5 1 1 0 110.887 0.338 0.003 0.000 0.070
H61 C6 #9 H62 5 1 5 0 109.250 0.414 0.001 0.000 0.115
H62 C6 #9 H61 5 1 5 0 109.250 0.414 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2347
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N1 H1 H2 #12 2 40 28 28 42.208 -0.273 -0.007
C3 N1 H2 H1 #11 2 40 28 28 -41.992 -0.271 -0.007
H1 N1 H2 C3 #6 28 40 28 2 41.405 -0.263 -0.007
S1 C1 S2 C2 #5 16 3 15 2 1.144 0.004 0.130
S1 C1 C2 S2 #2 16 3 2 15 -1.286 0.005 0.130
S2 C1 C2 S1 #1 15 3 2 16 1.122 0.004 0.130
C1 C2 C3 C6 #9 3 2 2 1 -1.009 0.001 0.026
C1 C2 C6 C3 #6 3 2 1 2 0.957 0.001 0.026
C3 C2 C6 C1 #4 2 2 1 3 -0.859 0.000 0.026
N1 C3 C2 C4 #7 40 2 2 1 0.216 0.000 0.020
N1 C3 C4 C2 #5 40 2 1 2 -0.186 0.000 0.020
C2 C3 C4 N1 #3 2 2 1 40 0.176 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.7934
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 S2 #2 H3 16 3 15 71 0 1.476 0.001 0.000 1.423 0.000
S1 C1 #4 C2 #5 C3 16 3 2 2 1 -0.292 0.000 0.000 2.500 0.000
S1 C1 #4 C2 #5 C6 16 3 2 1 1 178.510 0.002 0.000 2.500 0.000
S2 C1 #4 C2 #5 C3 15 3 2 2 1 -178.873 0.001 0.000 2.500 0.000
S2 C1 #4 C2 #5 C6 15 3 2 1 1 -0.072 0.000 0.000 2.500 0.000
N1 C3 #6 C2 #5 C1 40 2 2 3 0 -1.957 0.014 0.000 12.000 0.000
N1 C3 #6 C2 #5 C6 40 2 2 1 0 179.119 0.003 0.000 12.000 0.000
N1 C3 #6 C4 #7 C5 40 2 1 1 0 -163.905 0.000 0.000 0.000 0.000
N1 C3 #6 C4 #7 H41 40 2 1 5 0 -44.488 0.000 0.000 0.000 0.000
N1 C3 #6 C4 #7 H42 40 2 1 5 0 77.124 0.000 0.000 0.000 0.000
C1 C2 #5 C3 #6 C4 3 2 2 1 0 177.811 0.018 0.000 12.000 0.000
C1 C2 #5 C6 #9 C5 3 2 1 1 2 166.488 0.000 0.000 0.000 0.000
C1 C2 #5 C6 #9 H61 3 2 1 5 2 48.169 -0.010 0.000 0.000 -0.108
C1 C2 #5 C6 #9 H62 3 2 1 5 2 -74.773 -0.015 0.000 0.000 -0.108
C2 C1 #4 S2 #2 H3 2 3 15 71 2 -179.786 0.000 0.000 1.423 0.000
C2 C3 #6 N1 #3 H1 2 2 40 28 0 147.397 0.789 0.000 3.756 -0.530
C2 C3 #6 N1 #3 H2 2 2 40 28 0 14.873 -0.206 0.000 3.756 -0.530
C2 C3 #6 C4 #7 C5 2 2 1 1 5 16.294 -0.539 0.000 0.000 -0.650
C2 C3 #6 C4 #7 H41 2 2 1 5 0 135.712 -0.578 0.501 -0.410 -0.535
C2 C3 #6 C4 #7 H42 2 2 1 5 0 -102.676 -0.627 0.501 -0.410 -0.535
C2 C6 #9 C5 #8 C4 2 1 1 1 5 23.949 1.043 0.200 -0.800 1.500
C2 C6 #9 C5 #8 H51 2 1 1 5 0 -94.222 -0.172 0.321 -0.411 0.144
C2 C6 #9 C5 #8 H52 2 1 1 5 0 146.533 -0.013 0.321 -0.411 0.144
C3 C2 #5 C6 #9 C5 2 2 1 1 5 -14.533 -0.560 0.000 0.000 -0.650
C3 C2 #5 C6 #9 H61 2 2 1 5 0 -132.851 -0.617 0.501 -0.410 -0.535
C3 C2 #5 C6 #9 H62 2 2 1 5 0 104.206 -0.645 0.501 -0.410 -0.535
C3 C4 #7 C5 #8 C6 2 1 1 1 5 -24.390 1.022 0.200 -0.800 1.500
C3 C4 #7 C5 #8 H51 2 1 1 5 0 93.772 -0.173 0.321 -0.411 0.144
C3 C4 #7 C5 #8 H52 2 1 1 5 0 -146.937 -0.013 0.321 -0.411 0.144
C4 C3 #6 N1 #3 H1 1 2 40 28 0 -32.358 1.060 0.000 3.700 0.000
C4 C3 #6 N1 #3 H2 1 2 40 28 0 -164.883 0.252 0.000 3.700 0.000
C4 C3 #6 C2 #5 C6 1 2 2 1 5 -1.112 0.005 0.000 12.000 0.000
C4 C5 #8 C6 #9 H61 1 1 1 5 0 145.101 0.017 0.639 -0.630 0.264
C4 C5 #8 C6 #9 H62 1 1 1 5 0 -94.423 -0.169 0.639 -0.630 0.264
C6 C5 #8 C4 #7 H41 1 1 1 5 0 -144.872 0.017 0.639 -0.630 0.264
C6 C5 #8 C4 #7 H42 1 1 1 5 0 93.697 -0.171 0.639 -0.630 0.264
H41 C4 #7 C5 #8 H51 5 1 1 5 0 -26.711 0.173 0.284 -1.386 0.314
H41 C4 #7 C5 #8 H52 5 1 1 5 0 92.581 -1.069 0.284 -1.386 0.314
H42 C4 #7 C5 #8 H51 5 1 1 5 0 -148.141 -0.192 0.284 -1.386 0.314
H42 C4 #7 C5 #8 H52 5 1 1 5 0 -28.850 0.110 0.284 -1.386 0.314
H51 C5 #8 C6 #9 H61 5 1 1 5 0 26.930 0.166 0.284 -1.386 0.314
H51 C5 #8 C6 #9 H62 5 1 1 5 0 147.406 -0.202 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H61 5 1 1 5 0 -92.315 -1.071 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H62 5 1 1 5 0 28.161 0.131 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -2.2228
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.558 9.943 24.596 -14.653 -2.284 1.898
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 S1 #1 3.234 2.120 3.757 -1.637 34.579 4.358 0.119
N1 #3 S2 #2 4.876 -0.076 0.016 -0.092 19.475 4.162 0.130
C1 #4 N1 #3 3.145 0.427 1.027 -0.600 -35.541 3.938 0.070
C3 #6 S1 #1 3.351 1.939 3.564 -1.625 1.063 4.459 0.128
C3 #6 S2 #2 4.066 -0.117 0.260 -0.377 0.742 4.286 0.134
C4 #7 S1 #1 4.837 -0.090 0.032 -0.122 -3.569 4.372 0.118
C4 #7 S2 #2 5.047 -0.063 0.011 -0.074 -2.890 4.180 0.128
C4 #7 C1 #4 3.819 -0.064 0.108 -0.172 4.507 3.961 0.068
C5 #8 S1 #1 5.216 -0.062 0.012 -0.074 0.000 4.372 0.118
C5 #8 S2 #2 4.550 -0.104 0.043 -0.147 0.000 4.180 0.128
C5 #8 N1 #3 3.647 -0.051 0.170 -0.222 0.000 3.914 0.070
C5 #8 C1 #4 3.816 -0.064 0.109 -0.173 0.000 3.961 0.068
C6 #9 S1 #1 4.235 -0.114 0.177 -0.291 -3.052 4.372 0.118
C6 #9 S2 #2 3.077 2.537 4.398 -1.861 -3.534 4.180 0.128
C6 #9 N1 #3 3.693 -0.059 0.145 -0.204 -8.275 3.914 0.070
H3 #10 S1 #1 2.670 -0.015 0.082 -0.098 -6.264 2.912 0.028
H3 #10 C2 #5 3.693 -0.026 0.011 -0.037 -1.483 3.403 0.031
H1 #11 C2 #5 3.260 -0.029 0.054 -0.083 -3.726 3.403 0.031
H1 #11 C4 #7 2.611 0.209 0.497 -0.288 5.173 3.276 0.033
H2 #12 S1 #1 2.454 0.055 0.224 -0.169 -20.159 2.912 0.028
H2 #12 C1 #4 2.838 0.034 0.208 -0.174 23.297 3.299 0.033
H2 #12 C2 #5 2.679 0.243 0.538 -0.295 -4.519 3.403 0.031
H2 #12 C4 #7 3.356 -0.032 0.024 -0.056 4.042 3.276 0.033
H41 #13 N1 #3 2.709 0.386 0.737 -0.351 0.000 3.563 0.030
H41 #13 C2 #5 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H41 #13 C6 #9 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H41 #13 H1 #11 2.700 -0.020 0.032 -0.053 0.000 2.792 0.021
H42 #14 N1 #3 2.891 0.137 0.368 -0.231 0.000 3.563 0.030
H42 #14 C2 #5 2.973 0.205 0.443 -0.239 0.000 3.793 0.025
H42 #14 C6 #9 2.964 0.096 0.295 -0.198 0.000 3.599 0.028
H42 #14 H1 #11 2.719 -0.021 0.030 -0.050 0.000 2.792 0.021
H51 #15 C2 #5 2.914 0.275 0.546 -0.271 0.000 3.793 0.025
H51 #15 C3 #6 2.898 0.298 0.579 -0.281 0.000 3.793 0.025
H51 #15 H41 #13 2.330 0.177 0.385 -0.208 0.000 2.970 0.022
H51 #15 H42 #14 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022
H52 #16 C2 #5 3.302 0.015 0.136 -0.121 0.000 3.793 0.025
H52 #16 C3 #6 3.293 0.017 0.140 -0.123 0.000 3.793 0.025
H52 #16 H41 #13 2.752 -0.015 0.056 -0.071 0.000 2.970 0.022
H52 #16 H42 #14 2.390 0.116 0.293 -0.177 0.000 2.970 0.022
H61 #17 S1 #1 4.556 -0.030 0.012 -0.042 0.000 4.159 0.038
H61 #17 S2 #2 2.856 1.027 1.727 -0.701 0.000 3.929 0.044
H61 #17 C1 #4 2.910 0.160 0.392 -0.232 0.000 3.633 0.027
H61 #17 C3 #6 3.184 0.054 0.208 -0.153 0.000 3.793 0.025
H61 #17 C4 #7 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H61 #17 H51 #15 2.307 0.205 0.427 -0.222 0.000 2.970 0.022
H61 #17 H52 #16 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022
H62 #18 S2 #2 3.198 0.194 0.533 -0.339 0.000 3.929 0.044
H62 #18 C1 #4 3.039 0.066 0.242 -0.175 0.000 3.633 0.027
H62 #18 C3 #6 2.974 0.204 0.442 -0.238 0.000 3.793 0.025
H62 #18 C4 #7 2.964 0.096 0.294 -0.198 0.000 3.599 0.028
H62 #18 H42 #14 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022
H62 #18 H51 #15 3.021 -0.021 0.017 -0.039 0.000 2.970 0.022
H62 #18 H52 #16 2.382 0.123 0.304 -0.181 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N-DIMETHYL-CHLOROFORMAMIDINIUM CHLORIDE MONOHYDRATE 981051410
New Structure Name/Conformational Index: DEGLUW
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL N1 #2 NCN+ N2 #3 NCN+ C1 #4 CNN+
C2 #5 CR C3 #6 CR H3 #7 HNN+ H4 #8 HNN+
H21 #9 HC H22 #10 HC H23 #11 HC H31 #12 HC
H32 #13 HC H33 #14 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 N1 #2 55 N2 #3 55 C1 #4 57
C2 #5 1 C3 #6 1 H3 #7 36 H4 #8 36
H21 #9 5 H22 #10 5 H23 #11 5 H31 #12 5
H32 #13 5 H33 #14 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 N1 #2 0.500 N2 #3 0.500 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 H3 #7 0.000 H4 #8 0.000
H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H31 #12 0.000
H32 #13 0.000 H33 #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.199 N1 #2 -0.754 N2 #3 -0.833 C1 #4 0.908
C2 #5 0.489 C3 #6 0.489 H3 #7 0.450 H4 #8 0.450
H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H31 #12 0.000
H32 #13 0.000 H33 #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -57.99964
Bond Stretching 0.43800
Angle Bending 1.60816
Out-of-Plane Bending 0.00000
Stretch-Bend 0.13933
Bond Torsion
Rotatable Bonds 0.36140
Ring Bonds 0.00000
Total Torsion 0.36140
Nonbonded
vdW Repulsion 16.67795
vdW Attraction -9.15138
Net vdW 7.52657
Electrostatic -68.07310
RMS gradient = 2.49E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #4 12 57 0 1.702 1.694 0.008 0.018 3.714
N1 #2 C1 #4 55 57 0 1.310 1.319 -0.009 0.039 7.227
N1 #2 H3 #7 55 36 0 1.006 1.014 -0.008 0.028 6.744
N1 #2 H4 #8 55 36 0 1.013 1.014 -0.001 0.001 6.744
N2 #3 C1 #4 55 57 0 1.328 1.319 0.009 0.039 7.227
N2 #3 C2 #5 55 1 0 1.471 1.454 0.017 0.095 4.646
N2 #3 C3 #6 55 1 0 1.480 1.454 0.026 0.217 4.646
C2 #5 H21 #9 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H22 #10 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H23 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #6 H31 #12 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H32 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H33 #14 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.4380
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 H3 57 55 36 0 123.274 119.499 3.775 0.202 0.663
C1 N1 #2 H4 57 55 36 0 117.616 119.499 -1.883 0.052 0.663
H3 N1 #2 H4 36 55 36 0 119.110 117.729 1.381 0.015 0.355
C1 N2 #3 C2 57 55 1 0 121.154 120.606 0.548 0.005 0.751
C1 N2 #3 C3 57 55 1 0 121.278 120.606 0.672 0.007 0.751
C2 N2 #3 C3 1 55 1 0 117.569 119.946 -2.377 0.120 0.951
CL1 C1 #4 N1 12 57 55 0 113.010 118.327 -5.317 0.680 1.058
CL1 C1 #4 N2 12 57 55 0 121.052 118.327 2.725 0.169 1.058
N1 C1 #4 N2 55 57 55 0 125.938 126.476 -0.538 0.005 0.855
N2 C2 #5 H21 55 1 5 0 109.273 108.507 0.766 0.011 0.861
N2 C2 #5 H22 55 1 5 0 109.274 108.507 0.767 0.011 0.861
N2 C2 #5 H23 55 1 5 0 111.234 108.507 2.727 0.138 0.861
H21 C2 #5 H22 5 1 5 0 109.870 108.836 1.034 0.012 0.516
H21 C2 #5 H23 5 1 5 0 108.586 108.836 -0.250 0.001 0.516
H22 C2 #5 H23 5 1 5 0 108.588 108.836 -0.248 0.001 0.516
N2 C3 #6 H31 55 1 5 0 109.543 108.507 1.036 0.020 0.861
N2 C3 #6 H32 55 1 5 0 110.758 108.507 2.251 0.094 0.861
N2 C3 #6 H33 55 1 5 0 109.546 108.507 1.039 0.020 0.861
H31 C3 #6 H32 5 1 5 0 108.180 108.836 -0.656 0.005 0.516
H31 C3 #6 H33 5 1 5 0 110.618 108.836 1.782 0.035 0.516
H32 C3 #6 H33 5 1 5 0 108.179 108.836 -0.657 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 1.6082
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 H3 57 55 36 0 123.274 3.775 -0.009 -0.007 0.080
H3 N1 #2 C1 36 55 57 0 123.274 3.775 -0.008 -0.007 0.093
C1 N1 #2 H4 57 55 36 0 117.616 -1.883 -0.009 0.003 0.080
H4 N1 #2 C1 36 55 57 0 117.616 -1.883 -0.001 0.000 0.093
H3 N1 #2 H4 36 55 36 0 119.110 1.381 -0.008 -0.003 0.106
H4 N1 #2 H3 36 55 36 0 119.110 1.381 -0.001 0.000 0.106
C1 N2 #3 C2 57 55 1 0 121.154 0.548 0.009 0.003 0.211
C2 N2 #3 C1 1 55 57 0 121.154 0.548 0.017 0.004 0.166
C1 N2 #3 C3 57 55 1 0 121.278 0.672 0.009 0.003 0.211
C3 N2 #3 C1 1 55 57 0 121.278 0.672 0.026 0.007 0.166
C2 N2 #3 C3 1 55 1 0 117.569 -2.377 0.017 -0.031 0.300
C3 N2 #3 C2 1 55 1 0 117.569 -2.377 0.026 -0.047 0.300
CL1 C1 #4 N1 12 57 55 0 113.010 -5.317 0.008 -0.055 0.500
N1 C1 #4 CL1 55 57 12 0 113.010 -5.317 -0.009 0.034 0.300
CL1 C1 #4 N2 12 57 55 0 121.052 2.725 0.008 0.028 0.500
N2 C1 #4 CL1 55 57 12 0 121.052 2.725 0.009 0.018 0.300
N1 C1 #4 N2 55 57 55 0 125.938 -0.538 -0.009 0.001 0.125
N2 C1 #4 N1 55 57 55 0 125.938 -0.538 0.009 -0.001 0.125
N2 C2 #5 H21 55 1 5 0 109.273 0.766 0.017 0.013 0.397
H21 C2 #5 N2 5 1 55 0 109.273 0.766 0.001 0.000 0.030
N2 C2 #5 H22 55 1 5 0 109.274 0.767 0.017 0.013 0.397
H22 C2 #5 N2 5 1 55 0 109.274 0.767 0.001 0.000 0.030
N2 C2 #5 H23 55 1 5 0 111.234 2.727 0.017 0.047 0.397
H23 C2 #5 N2 5 1 55 0 111.234 2.727 0.000 0.000 0.030
H21 C2 #5 H22 5 1 5 0 109.870 1.034 0.001 0.000 0.115
H22 C2 #5 H21 5 1 5 0 109.870 1.034 0.001 0.000 0.115
H21 C2 #5 H23 5 1 5 0 108.586 -0.250 0.001 0.000 0.115
H23 C2 #5 H21 5 1 5 0 108.586 -0.250 0.000 0.000 0.115
H22 C2 #5 H23 5 1 5 0 108.588 -0.248 0.001 0.000 0.115
H23 C2 #5 H22 5 1 5 0 108.588 -0.248 0.000 0.000 0.115
N2 C3 #6 H31 55 1 5 0 109.543 1.036 0.026 0.027 0.397
H31 C3 #6 N2 5 1 55 0 109.543 1.036 0.001 0.000 0.030
N2 C3 #6 H32 55 1 5 0 110.758 2.251 0.026 0.059 0.397
H32 C3 #6 N2 5 1 55 0 110.758 2.251 0.001 0.000 0.030
N2 C3 #6 H33 55 1 5 0 109.546 1.039 0.026 0.027 0.397
H33 C3 #6 N2 5 1 55 0 109.546 1.039 0.001 0.000 0.030
H31 C3 #6 H32 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H32 C3 #6 H31 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H31 C3 #6 H33 5 1 5 0 110.618 1.782 0.001 0.001 0.115
H33 C3 #6 H31 5 1 5 0 110.618 1.782 0.001 0.001 0.115
H32 C3 #6 H33 5 1 5 0 108.179 -0.657 0.001 0.000 0.115
H33 C3 #6 H32 5 1 5 0 108.179 -0.657 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1393
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H3 H4 #8 57 55 36 36 0.000 0.000 0.020
C1 N1 H4 H3 #7 57 55 36 36 0.000 0.000 0.020
H3 N1 H4 C1 #4 36 55 36 57 0.000 0.000 0.020
C1 N2 C2 C3 #6 57 55 1 1 0.000 0.000 0.020
C1 N2 C3 C2 #5 57 55 1 1 0.000 0.000 0.020
C2 N2 C3 C1 #4 1 55 1 57 0.000 0.000 0.020
CL1 C1 N1 N2 #3 12 57 55 55 0.000 0.000 0.080
CL1 C1 N2 N1 #2 12 57 55 55 0.000 0.000 0.080
N1 C1 N2 CL1 #1 55 57 55 12 0.000 0.000 0.080
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #4 N1 #2 H3 12 57 55 36 0 179.998 0.000 0.000 10.000 0.000
CL1 C1 #4 N1 #2 H4 12 57 55 36 0 0.004 0.000 0.000 10.000 0.000
CL1 C1 #4 N2 #3 C2 12 57 55 1 0 -180.000 0.000 0.000 10.000 0.000
CL1 C1 #4 N2 #3 C3 12 57 55 1 0 -0.006 0.000 0.000 10.000 0.000
N1 C1 #4 N2 #3 C2 55 57 55 1 0 0.006 -0.428 -0.428 12.044 0.000
N1 C1 #4 N2 #3 C3 55 57 55 1 0 180.000 0.000 -0.428 12.044 0.000
N2 C1 #4 N1 #2 H3 55 57 55 36 0 -0.007 0.965 0.273 8.025 0.692
N2 C1 #4 N1 #2 H4 55 57 55 36 0 179.999 0.000 0.273 8.025 0.692
C1 N2 #3 C2 #5 H21 57 55 1 5 0 -60.128 -0.044 0.000 -0.058 -0.092
C1 N2 #3 C2 #5 H22 57 55 1 5 0 60.118 -0.044 0.000 -0.058 -0.092
C1 N2 #3 C2 #5 H23 57 55 1 5 0 179.997 0.000 0.000 -0.058 -0.092
C1 N2 #3 C3 #6 H31 57 55 1 5 0 60.755 -0.044 0.000 -0.058 -0.092
C1 N2 #3 C3 #6 H32 57 55 1 5 0 -179.997 0.000 0.000 -0.058 -0.092
C1 N2 #3 C3 #6 H33 57 55 1 5 0 -60.748 -0.044 0.000 -0.058 -0.092
C2 N2 #3 C3 #6 H31 1 55 1 5 0 -119.251 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #6 H32 1 55 1 5 0 -0.003 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #6 H33 1 55 1 5 0 119.246 0.000 0.000 0.000 0.000
C3 N2 #3 C2 #5 H21 1 55 1 5 0 119.878 0.000 0.000 0.000 0.000
C3 N2 #3 C2 #5 H22 1 55 1 5 0 -119.876 0.000 0.000 0.000 0.000
C3 N2 #3 C2 #5 H23 1 55 1 5 0 0.003 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.3614
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-60.185 7.527 16.678 -9.151 -68.073 0.361
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 CL1 #1 4.023 -0.136 0.133 -0.269 -5.956 4.017 0.136
C2 #5 N1 #2 2.865 1.060 1.937 -0.878 -31.553 3.819 0.068
C3 #6 CL1 #1 2.980 2.431 4.307 -1.876 -8.005 4.017 0.136
C3 #6 N1 #2 3.691 -0.065 0.105 -0.171 -24.587 3.819 0.068
H3 #7 N2 #3 2.652 0.071 0.290 -0.219 -34.566 3.146 0.036
H3 #7 C2 #5 2.609 0.212 0.502 -0.290 27.512 3.276 0.033
H4 #8 CL1 #1 2.535 -0.028 0.066 -0.094 -8.627 2.681 0.032
H4 #8 N2 #3 3.231 -0.035 0.026 -0.060 -28.466 3.146 0.036
H21 #9 N1 #2 2.861 0.073 0.278 -0.205 0.000 3.409 0.033
H21 #9 C1 #4 2.745 0.310 0.622 -0.312 0.000 3.563 0.029
H21 #9 C3 #6 3.236 -0.007 0.105 -0.112 0.000 3.599 0.028
H21 #9 H3 #7 2.425 0.014 0.120 -0.106 0.000 2.792 0.021
H22 #10 N1 #2 2.861 0.073 0.278 -0.205 0.000 3.409 0.033
H22 #10 C1 #4 2.745 0.310 0.622 -0.312 0.000 3.563 0.029
H22 #10 C3 #6 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028
H22 #10 H3 #7 2.425 0.014 0.120 -0.106 0.000 2.792 0.021
H23 #11 C1 #4 3.342 -0.023 0.065 -0.087 0.000 3.563 0.029
H23 #11 C3 #6 2.569 0.799 1.295 -0.496 0.000 3.599 0.028
H31 #12 CL1 #1 2.903 0.454 0.972 -0.518 0.000 3.713 0.053
H31 #12 C1 #4 2.763 0.281 0.580 -0.299 0.000 3.563 0.029
H31 #12 C2 #5 3.235 -0.006 0.106 -0.113 0.000 3.599 0.028
H32 #13 CL1 #1 4.069 -0.042 0.016 -0.058 0.000 3.713 0.053
H32 #13 C1 #4 3.346 -0.023 0.064 -0.087 0.000 3.563 0.029
H32 #13 C2 #5 2.564 0.816 1.318 -0.502 0.000 3.599 0.028
H32 #13 H23 #11 2.136 0.563 0.927 -0.363 0.000 2.970 0.022
H33 #14 CL1 #1 2.903 0.454 0.972 -0.518 0.000 3.713 0.053
H33 #14 C1 #4 2.763 0.281 0.580 -0.299 0.000 3.563 0.029
H33 #14 C2 #5 3.235 -0.006 0.106 -0.113 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIOXANE 1,5,13-TRIMETHYL-1-AZONIA-9-AZATETRACYCLO(7.7.1.0-2 981051410
New Structure Name/Conformational Index: DEGRIQ
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 19
PI PAIR ON SP2-N 18
SUBRING 2 has 6 PI electrons
PI PAIR ON SP2-N 19
PI PAIR ON SP2-N 18
SUBRING 3 has 4 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CR C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB
C13 #13 CR C14 #14 CB C15 #15 CR C16 #16 CR
C17 #17 CR N1 #18 NC=C N2 #19 NC=C H1 #20 HC
H3 #21 HC H4 #22 HC H61 #23 HC H62 #24 HC
H8 #25 HC H10 #26 HC H11 #27 HC H131 #28 HC
H132 #29 HC H151 #30 HC H152 #31 HC H161 #32 HC
H162 #33 HC H163 #34 HC H171 #35 HC H172 #36 HC
H173 #37 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 1 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37
C13 #13 1 C14 #14 37 C15 #15 1 C16 #16 1
C17 #17 1 N1 #18 40 N2 #19 40 H1 #20 5
H3 #21 5 H4 #22 5 H61 #23 5 H62 #24 5
H8 #25 5 H10 #26 5 H11 #27 5 H131 #28 5
H132 #29 5 H151 #30 5 H152 #31 5 H161 #32 5
H162 #33 5 H163 #34 5 H171 #35 5 H172 #36 5
H173 #37 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
C17 #17 0.000 N1 #18 0.000 N2 #19 0.000 H1 #20 0.000
H3 #21 0.000 H4 #22 0.000 H61 #23 0.000 H62 #24 0.000
H8 #25 0.000 H10 #26 0.000 H11 #27 0.000 H131 #28 0.000
H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000
H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000
H173 #37 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.150 C2 #2 -0.143 C3 #3 -0.150 C4 #4 -0.150
C5 #5 0.100 C6 #6 0.513 C7 #7 -0.143 C8 #8 -0.150
C9 #9 -0.143 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.100
C13 #13 0.513 C14 #14 -0.143 C15 #15 0.738 C16 #16 0.143
C17 #17 0.143 N1 #18 -0.838 N2 #19 -0.838 H1 #20 0.150
H3 #21 0.150 H4 #22 0.150 H61 #23 0.000 H62 #24 0.000
H8 #25 0.150 H10 #26 0.150 H11 #27 0.150 H131 #28 0.000
H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000
H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000
H173 #37 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -13.92176
Bond Stretching 5.13134
Angle Bending 3.60236
Out-of-Plane Bending -1.62337
Stretch-Bend 0.04889
Bond Torsion
Rotatable Bonds -0.36735
Ring Bonds 21.47721
Total Torsion 21.10985
Nonbonded
vdW Repulsion 106.38449
vdW Attraction -50.77933
Net vdW 55.60516
Electrostatic -97.79599
RMS gradient = 2.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.400 1.374 0.026 0.261 5.573
C1 #1 C14 #14 37 37 0 1.404 1.374 0.030 0.345 5.573
C1 #1 H1 #20 37 5 0 1.088 1.084 0.004 0.007 5.306
C2 #2 C3 #3 37 37 0 1.399 1.374 0.025 0.230 5.573
C2 #2 C16 #16 37 1 0 1.500 1.486 0.014 0.067 4.957
C3 #3 C4 #4 37 37 0 1.397 1.374 0.023 0.199 5.573
C3 #3 H3 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #4 C5 #5 37 37 0 1.400 1.374 0.026 0.251 5.573
C4 #4 H4 #22 37 5 0 1.087 1.084 0.003 0.003 5.306
C5 #5 C14 #14 37 37 0 1.407 1.374 0.033 0.406 5.573
C5 #5 N1 #18 37 40 0 1.418 1.398 0.020 0.172 6.168
C6 #6 C7 #7 1 37 0 1.514 1.486 0.028 0.259 4.957
C6 #6 N1 #18 1 40 0 1.475 1.446 0.029 0.279 4.922
C6 #6 H61 #23 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #6 H62 #24 1 5 0 1.098 1.093 0.005 0.007 4.766
C7 #7 C8 #8 37 37 0 1.404 1.374 0.030 0.347 5.573
C7 #7 C12 #12 37 37 0 1.407 1.374 0.033 0.408 5.573
C8 #8 C9 #9 37 37 0 1.400 1.374 0.026 0.261 5.573
C8 #8 H8 #25 37 5 0 1.088 1.084 0.004 0.006 5.306
C9 #9 C10 #10 37 37 0 1.399 1.374 0.025 0.230 5.573
C9 #9 C17 #17 37 1 0 1.500 1.486 0.014 0.067 4.957
C10 #10 C11 #11 37 37 0 1.397 1.374 0.023 0.200 5.573
C10 #10 H10 #26 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #11 C12 #12 37 37 0 1.400 1.374 0.026 0.250 5.573
C11 #11 H11 #27 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #12 N2 #19 37 40 0 1.418 1.398 0.020 0.173 6.168
C13 #13 C14 #14 1 37 0 1.514 1.486 0.028 0.258 4.957
C13 #13 N2 #19 1 40 0 1.475 1.446 0.029 0.278 4.922
C13 #13 H131 #28 1 5 0 1.098 1.093 0.005 0.007 4.766
C13 #13 H132 #29 1 5 0 1.098 1.093 0.005 0.007 4.766
C15 #15 N1 #18 1 40 0 1.458 1.446 0.012 0.051 4.922
C15 #15 N2 #19 1 40 0 1.458 1.446 0.012 0.051 4.922
C15 #15 H151 #30 1 5 0 1.099 1.093 0.006 0.014 4.766
C15 #15 H152 #31 1 5 0 1.099 1.093 0.006 0.014 4.766
C16 #16 H161 #32 1 5 0 1.095 1.093 0.002 0.002 4.766
C16 #16 H162 #33 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H163 #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C17 #17 H171 #35 1 5 0 1.095 1.093 0.002 0.002 4.766
C17 #17 H172 #36 1 5 0 1.095 1.093 0.002 0.001 4.766
C17 #17 H173 #37 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 5.1313
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C14 37 37 37 0 120.736 119.977 0.759 0.008 0.669
C2 C1 #1 H1 37 37 5 0 119.718 120.571 -0.853 0.009 0.563
C14 C1 #1 H1 37 37 5 0 119.544 120.571 -1.027 0.013 0.563
C1 C2 #2 C3 37 37 37 0 119.065 119.977 -0.912 0.012 0.669
C1 C2 #2 C16 37 37 1 0 120.457 120.419 0.038 0.000 0.803
C3 C2 #2 C16 37 37 1 0 120.425 120.419 0.006 0.000 0.803
C2 C3 #3 C4 37 37 37 0 120.457 119.977 0.480 0.003 0.669
C2 C3 #3 H3 37 37 5 0 120.435 120.571 -0.136 0.000 0.563
C4 C3 #3 H3 37 37 5 0 119.107 120.571 -1.464 0.027 0.563
C3 C4 #4 C5 37 37 37 0 120.759 119.977 0.782 0.009 0.669
C3 C4 #4 H4 37 37 5 0 119.538 120.571 -1.033 0.013 0.563
C5 C4 #4 H4 37 37 5 0 119.695 120.571 -0.876 0.010 0.563
C4 C5 #5 C14 37 37 37 0 119.056 119.977 -0.921 0.013 0.669
C4 C5 #5 N1 37 37 40 0 119.665 121.633 -1.968 0.090 1.045
C14 C5 #5 N1 37 37 40 0 121.274 121.633 -0.359 0.003 1.045
C7 C6 #6 N1 37 1 40 0 112.371 109.188 3.183 0.245 1.129
C7 C6 #6 H61 37 1 5 0 107.927 109.491 -1.564 0.034 0.627
C7 C6 #6 H62 37 1 5 0 110.137 109.491 0.646 0.006 0.627
N1 C6 #6 H61 40 1 5 0 107.918 109.870 -1.952 0.061 0.719
N1 C6 #6 H62 40 1 5 0 111.465 109.870 1.595 0.040 0.719
H61 C6 #6 H62 5 1 5 0 106.774 108.836 -2.062 0.049 0.516
C6 C7 #7 C8 1 37 37 0 120.059 120.419 -0.360 0.002 0.803
C6 C7 #7 C12 1 37 37 0 120.024 120.419 -0.395 0.003 0.803
C8 C7 #7 C12 37 37 37 0 119.916 119.977 -0.061 0.000 0.669
C7 C8 #8 C9 37 37 37 0 120.741 119.977 0.764 0.009 0.669
C7 C8 #8 H8 37 37 5 0 119.542 120.571 -1.029 0.013 0.563
C9 C8 #8 H8 37 37 5 0 119.716 120.571 -0.855 0.009 0.563
C8 C9 #9 C10 37 37 37 0 119.058 119.977 -0.919 0.012 0.669
C8 C9 #9 C17 37 37 1 0 120.455 120.419 0.036 0.000 0.803
C10 C9 #9 C17 37 37 1 0 120.430 120.419 0.011 0.000 0.803
C9 C10 #10 C11 37 37 37 0 120.459 119.977 0.482 0.003 0.669
C9 C10 #10 H10 37 37 5 0 120.425 120.571 -0.146 0.000 0.563
C11 C10 #10 H10 37 37 5 0 119.116 120.571 -1.455 0.026 0.563
C10 C11 #11 C12 37 37 37 0 120.768 119.977 0.791 0.009 0.669
C10 C11 #11 H11 37 37 5 0 119.513 120.571 -1.058 0.014 0.563
C12 C11 #11 H11 37 37 5 0 119.715 120.571 -0.856 0.009 0.563
C7 C12 #12 C11 37 37 37 0 119.041 119.977 -0.936 0.013 0.669
C7 C12 #12 N2 37 37 40 0 121.256 121.633 -0.377 0.003 1.045
C11 C12 #12 N2 37 37 40 0 119.692 121.633 -1.941 0.087 1.045
C14 C13 #13 N2 37 1 40 0 112.352 109.188 3.164 0.242 1.129
C14 C13 #13 H131 37 1 5 0 107.936 109.491 -1.555 0.034 0.627
C14 C13 #13 H132 37 1 5 0 110.130 109.491 0.639 0.006 0.627
N2 C13 #13 H131 40 1 5 0 107.931 109.870 -1.939 0.060 0.719
N2 C13 #13 H132 40 1 5 0 111.473 109.870 1.603 0.040 0.719
H131 C13 #13 H132 5 1 5 0 106.772 108.836 -2.064 0.049 0.516
C1 C14 #14 C5 37 37 37 0 119.912 119.977 -0.065 0.000 0.669
C1 C14 #14 C13 37 37 1 0 120.077 120.419 -0.342 0.002 0.803
C5 C14 #14 C13 37 37 1 0 120.009 120.419 -0.410 0.003 0.803
N1 C15 #15 N2 40 1 40 0 109.817 112.005 -2.188 0.126 1.182
N1 C15 #15 H151 40 1 5 0 110.517 109.870 0.647 0.007 0.719
N1 C15 #15 H152 40 1 5 0 110.425 109.870 0.555 0.005 0.719
N2 C15 #15 H151 40 1 5 0 110.439 109.870 0.569 0.005 0.719
N2 C15 #15 H152 40 1 5 0 110.507 109.870 0.637 0.006 0.719
H151 C15 #15 H152 5 1 5 0 105.054 108.836 -3.782 0.166 0.516
C2 C16 #16 H161 37 1 5 0 110.922 109.491 1.431 0.028 0.627
C2 C16 #16 H162 37 1 5 0 110.884 109.491 1.393 0.026 0.627
C2 C16 #16 H163 37 1 5 0 109.990 109.491 0.499 0.003 0.627
H161 C16 #16 H162 5 1 5 0 107.215 108.836 -1.621 0.030 0.516
H161 C16 #16 H163 5 1 5 0 108.867 108.836 0.031 0.000 0.516
H162 C16 #16 H163 5 1 5 0 108.884 108.836 0.048 0.000 0.516
C9 C17 #17 H171 37 1 5 0 110.886 109.491 1.395 0.026 0.627
C9 C17 #17 H172 37 1 5 0 110.921 109.491 1.430 0.028 0.627
C9 C17 #17 H173 37 1 5 0 109.989 109.491 0.498 0.003 0.627
H171 C17 #17 H172 5 1 5 0 107.215 108.836 -1.621 0.030 0.516
H171 C17 #17 H173 5 1 5 0 108.882 108.836 0.046 0.000 0.516
H172 C17 #17 H173 5 1 5 0 108.871 108.836 0.035 0.000 0.516
C5 N1 #18 C6 37 40 1 0 111.492 107.349 4.143 0.305 0.835
C5 N1 #18 C15 37 40 1 0 111.683 107.349 4.334 0.333 0.835
C6 N1 #18 C15 1 40 1 0 110.356 113.703 -3.347 0.267 1.064
C12 N2 #19 C13 37 40 1 0 111.553 107.349 4.204 0.314 0.835
C12 N2 #19 C15 37 40 1 0 111.665 107.349 4.316 0.331 0.835
C13 N2 #19 C15 1 40 1 0 110.360 113.703 -3.343 0.267 1.064
TOTAL ANGLE STRAIN ENERGY = 3.6024
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C14 37 37 37 0 120.736 0.759 0.026 -0.021 -0.411
C14 C1 #1 C2 37 37 37 0 120.736 0.759 0.030 -0.024 -0.411
C2 C1 #1 H1 37 37 5 0 119.718 -0.853 0.026 -0.014 0.250
H1 C1 #1 C2 5 37 37 0 119.718 -0.853 0.004 -0.002 0.279
C14 C1 #1 H1 37 37 5 0 119.544 -1.027 0.030 -0.020 0.250
H1 C1 #1 C14 5 37 37 0 119.544 -1.027 0.004 -0.003 0.279
C1 C2 #2 C3 37 37 37 0 119.065 -0.912 0.026 0.025 -0.411
C3 C2 #2 C1 37 37 37 0 119.065 -0.912 0.025 0.023 -0.411
C1 C2 #2 C16 37 37 1 0 120.457 0.038 0.026 0.001 0.311
C16 C2 #2 C1 1 37 37 0 120.457 0.038 0.014 0.001 0.485
C3 C2 #2 C16 37 37 1 0 120.425 0.006 0.025 0.000 0.311
C16 C2 #2 C3 1 37 37 0 120.425 0.006 0.014 0.000 0.485
C2 C3 #3 C4 37 37 37 0 120.457 0.480 0.025 -0.012 -0.411
C4 C3 #3 C2 37 37 37 0 120.457 0.480 0.023 -0.011 -0.411
C2 C3 #3 H3 37 37 5 0 120.435 -0.136 0.025 -0.002 0.250
H3 C3 #3 C2 5 37 37 0 120.435 -0.136 0.003 0.000 0.279
C4 C3 #3 H3 37 37 5 0 119.107 -1.464 0.023 -0.021 0.250
H3 C3 #3 C4 5 37 37 0 119.107 -1.464 0.003 -0.003 0.279
C3 C4 #4 C5 37 37 37 0 120.759 0.782 0.023 -0.018 -0.411
C5 C4 #4 C3 37 37 37 0 120.759 0.782 0.026 -0.021 -0.411
C3 C4 #4 H4 37 37 5 0 119.538 -1.033 0.023 -0.015 0.250
H4 C4 #4 C3 5 37 37 0 119.538 -1.033 0.003 -0.002 0.279
C5 C4 #4 H4 37 37 5 0 119.695 -0.876 0.026 -0.014 0.250
H4 C4 #4 C5 5 37 37 0 119.695 -0.876 0.003 -0.002 0.279
C4 C5 #5 C14 37 37 37 0 119.056 -0.921 0.026 0.024 -0.411
C14 C5 #5 C4 37 37 37 0 119.056 -0.921 0.033 0.031 -0.411
C4 C5 #5 N1 37 37 40 0 119.665 -1.968 0.026 -0.054 0.429
N1 C5 #5 C4 40 37 37 0 119.665 -1.968 0.020 -0.090 0.901
C14 C5 #5 N1 37 37 40 0 121.274 -0.359 0.033 -0.013 0.429
N1 C5 #5 C14 40 37 37 0 121.274 -0.359 0.020 -0.016 0.901
C7 C6 #6 N1 37 1 40 0 112.371 3.183 0.028 0.066 0.300
N1 C6 #6 C7 40 1 37 0 112.371 3.183 0.029 0.069 0.300
C7 C6 #6 H61 37 1 5 0 107.927 -1.564 0.028 -0.031 0.287
H61 C6 #6 C7 5 1 37 0 107.927 -1.564 0.005 -0.001 0.074
C7 C6 #6 H62 37 1 5 0 110.137 0.646 0.028 0.013 0.287
H62 C6 #6 C7 5 1 37 0 110.137 0.646 0.005 0.001 0.074
N1 C6 #6 H61 40 1 5 0 107.918 -1.952 0.029 -0.047 0.335
H61 C6 #6 N1 5 1 40 0 107.918 -1.952 0.005 -0.001 0.023
N1 C6 #6 H62 40 1 5 0 111.465 1.595 0.029 0.039 0.335
H62 C6 #6 N1 5 1 40 0 111.465 1.595 0.005 0.000 0.023
H61 C6 #6 H62 5 1 5 0 106.774 -2.062 0.005 -0.003 0.115
H62 C6 #6 H61 5 1 5 0 106.774 -2.062 0.005 -0.003 0.115
C6 C7 #7 C8 1 37 37 0 120.059 -0.360 0.028 -0.012 0.485
C8 C7 #7 C6 37 37 1 0 120.059 -0.360 0.030 -0.009 0.311
C6 C7 #7 C12 1 37 37 0 120.024 -0.395 0.028 -0.013 0.485
C12 C7 #7 C6 37 37 1 0 120.024 -0.395 0.033 -0.010 0.311
C8 C7 #7 C12 37 37 37 0 119.916 -0.061 0.030 0.002 -0.411
C12 C7 #7 C8 37 37 37 0 119.916 -0.061 0.033 0.002 -0.411
C7 C8 #8 C9 37 37 37 0 120.741 0.764 0.030 -0.024 -0.411
C9 C8 #8 C7 37 37 37 0 120.741 0.764 0.026 -0.021 -0.411
C7 C8 #8 H8 37 37 5 0 119.542 -1.029 0.030 -0.020 0.250
H8 C8 #8 C7 5 37 37 0 119.542 -1.029 0.004 -0.003 0.279
C9 C8 #8 H8 37 37 5 0 119.716 -0.855 0.026 -0.014 0.250
H8 C8 #8 C9 5 37 37 0 119.716 -0.855 0.004 -0.002 0.279
C8 C9 #9 C10 37 37 37 0 119.058 -0.919 0.026 0.025 -0.411
C10 C9 #9 C8 37 37 37 0 119.058 -0.919 0.025 0.023 -0.411
C8 C9 #9 C17 37 37 1 0 120.455 0.036 0.026 0.001 0.311
C17 C9 #9 C8 1 37 37 0 120.455 0.036 0.014 0.001 0.485
C10 C9 #9 C17 37 37 1 0 120.430 0.011 0.025 0.000 0.311
C17 C9 #9 C10 1 37 37 0 120.430 0.011 0.014 0.000 0.485
C9 C10 #10 C11 37 37 37 0 120.459 0.482 0.025 -0.012 -0.411
C11 C10 #10 C9 37 37 37 0 120.459 0.482 0.023 -0.011 -0.411
C9 C10 #10 H10 37 37 5 0 120.425 -0.146 0.025 -0.002 0.250
H10 C10 #10 C9 5 37 37 0 120.425 -0.146 0.003 0.000 0.279
C11 C10 #10 H10 37 37 5 0 119.116 -1.455 0.023 -0.021 0.250
H10 C10 #10 C11 5 37 37 0 119.116 -1.455 0.003 -0.003 0.279
C10 C11 #11 C12 37 37 37 0 120.768 0.791 0.023 -0.019 -0.411
C12 C11 #11 C10 37 37 37 0 120.768 0.791 0.026 -0.021 -0.411
C10 C11 #11 H11 37 37 5 0 119.513 -1.058 0.023 -0.015 0.250
H11 C11 #11 C10 5 37 37 0 119.513 -1.058 0.003 -0.002 0.279
C12 C11 #11 H11 37 37 5 0 119.715 -0.856 0.026 -0.014 0.250
H11 C11 #11 C12 5 37 37 0 119.715 -0.856 0.003 -0.002 0.279
C7 C12 #12 C11 37 37 37 0 119.041 -0.936 0.033 0.032 -0.411
C11 C12 #12 C7 37 37 37 0 119.041 -0.936 0.026 0.025 -0.411
C7 C12 #12 N2 37 37 40 0 121.256 -0.377 0.033 -0.013 0.429
N2 C12 #12 C7 40 37 37 0 121.256 -0.377 0.020 -0.017 0.901
C11 C12 #12 N2 37 37 40 0 119.692 -1.941 0.026 -0.054 0.429
N2 C12 #12 C11 40 37 37 0 119.692 -1.941 0.020 -0.088 0.901
C14 C13 #13 N2 37 1 40 0 112.352 3.164 0.028 0.066 0.300
N2 C13 #13 C14 40 1 37 0 112.352 3.164 0.029 0.069 0.300
C14 C13 #13 H131 37 1 5 0 107.936 -1.555 0.028 -0.031 0.287
H131 C13 #13 C14 5 1 37 0 107.936 -1.555 0.005 -0.001 0.074
C14 C13 #13 H132 37 1 5 0 110.130 0.639 0.028 0.013 0.287
H132 C13 #13 C14 5 1 37 0 110.130 0.639 0.005 0.001 0.074
N2 C13 #13 H131 40 1 5 0 107.931 -1.939 0.029 -0.047 0.335
H131 C13 #13 N2 5 1 40 0 107.931 -1.939 0.005 -0.001 0.023
N2 C13 #13 H132 40 1 5 0 111.473 1.603 0.029 0.039 0.335
H132 C13 #13 N2 5 1 40 0 111.473 1.603 0.005 0.000 0.023
H131 C13 #13 H132 5 1 5 0 106.772 -2.064 0.005 -0.003 0.115
H132 C13 #13 H131 5 1 5 0 106.772 -2.064 0.005 -0.003 0.115
C1 C14 #14 C5 37 37 37 0 119.912 -0.065 0.030 0.002 -0.411
C5 C14 #14 C1 37 37 37 0 119.912 -0.065 0.033 0.002 -0.411
C1 C14 #14 C13 37 37 1 0 120.077 -0.342 0.030 -0.008 0.311
C13 C14 #14 C1 1 37 37 0 120.077 -0.342 0.028 -0.012 0.485
C5 C14 #14 C13 37 37 1 0 120.009 -0.410 0.033 -0.011 0.311
C13 C14 #14 C5 1 37 37 0 120.009 -0.410 0.028 -0.014 0.485
N1 C15 #15 N2 40 1 40 0 109.817 -2.188 0.012 -0.020 0.300
N2 C15 #15 N1 40 1 40 0 109.817 -2.188 0.012 -0.020 0.300
N1 C15 #15 H151 40 1 5 0 110.517 0.647 0.012 0.007 0.335
H151 C15 #15 N1 5 1 40 0 110.517 0.647 0.006 0.000 0.023
N1 C15 #15 H152 40 1 5 0 110.425 0.555 0.012 0.006 0.335
H152 C15 #15 N1 5 1 40 0 110.425 0.555 0.006 0.000 0.023
N2 C15 #15 H151 40 1 5 0 110.439 0.569 0.012 0.006 0.335
H151 C15 #15 N2 5 1 40 0 110.439 0.569 0.006 0.000 0.023
N2 C15 #15 H152 40 1 5 0 110.507 0.637 0.012 0.006 0.335
H152 C15 #15 N2 5 1 40 0 110.507 0.637 0.006 0.000 0.023
H151 C15 #15 H152 5 1 5 0 105.054 -3.782 0.006 -0.007 0.115
H152 C15 #15 H151 5 1 5 0 105.054 -3.782 0.006 -0.007 0.115
C2 C16 #16 H161 37 1 5 0 110.922 1.431 0.014 0.014 0.287
H161 C16 #16 C2 5 1 37 0 110.922 1.431 0.002 0.001 0.074
C2 C16 #16 H162 37 1 5 0 110.884 1.393 0.014 0.014 0.287
H162 C16 #16 C2 5 1 37 0 110.884 1.393 0.002 0.001 0.074
C2 C16 #16 H163 37 1 5 0 109.990 0.499 0.014 0.005 0.287
H163 C16 #16 C2 5 1 37 0 109.990 0.499 0.001 0.000 0.074
H161 C16 #16 H162 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115
H162 C16 #16 H161 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115
H161 C16 #16 H163 5 1 5 0 108.867 0.031 0.002 0.000 0.115
H163 C16 #16 H161 5 1 5 0 108.867 0.031 0.001 0.000 0.115
H162 C16 #16 H163 5 1 5 0 108.884 0.048 0.002 0.000 0.115
H163 C16 #16 H162 5 1 5 0 108.884 0.048 0.001 0.000 0.115
C9 C17 #17 H171 37 1 5 0 110.886 1.395 0.014 0.014 0.287
H171 C17 #17 C9 5 1 37 0 110.886 1.395 0.002 0.001 0.074
C9 C17 #17 H172 37 1 5 0 110.921 1.430 0.014 0.014 0.287
H172 C17 #17 C9 5 1 37 0 110.921 1.430 0.002 0.001 0.074
C9 C17 #17 H173 37 1 5 0 109.989 0.498 0.014 0.005 0.287
H173 C17 #17 C9 5 1 37 0 109.989 0.498 0.001 0.000 0.074
H171 C17 #17 H172 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115
H172 C17 #17 H171 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115
H171 C17 #17 H173 5 1 5 0 108.882 0.046 0.002 0.000 0.115
H173 C17 #17 H171 5 1 5 0 108.882 0.046 0.001 0.000 0.115
H172 C17 #17 H173 5 1 5 0 108.871 0.035 0.002 0.000 0.115
H173 C17 #17 H172 5 1 5 0 108.871 0.035 0.001 0.000 0.115
C5 N1 #18 C6 37 40 1 0 111.492 4.143 0.020 0.123 0.590
C6 N1 #18 C5 1 40 37 0 111.492 4.143 0.029 0.046 0.153
C5 N1 #18 C15 37 40 1 0 111.683 4.334 0.020 0.129 0.590
C15 N1 #18 C5 1 40 37 0 111.683 4.334 0.012 0.020 0.153
C6 N1 #18 C15 1 40 1 0 110.356 -3.347 0.029 -0.073 0.300
C15 N1 #18 C6 1 40 1 0 110.356 -3.347 0.012 -0.031 0.300
C12 N2 #19 C13 37 40 1 0 111.553 4.204 0.020 0.125 0.590
C13 N2 #19 C12 1 40 37 0 111.553 4.204 0.029 0.047 0.153
C12 N2 #19 C15 37 40 1 0 111.665 4.316 0.020 0.129 0.590
C15 N2 #19 C12 1 40 37 0 111.665 4.316 0.012 0.020 0.153
C13 N2 #19 C15 1 40 1 0 110.360 -3.343 0.029 -0.073 0.300
C15 N2 #19 C13 1 40 1 0 110.360 -3.343 0.012 -0.030 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0489
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C14 H1 #20 37 37 37 5 -0.416 0.000 0.015
C2 C1 H1 C14 #14 37 37 5 37 0.412 0.000 0.015
C14 C1 H1 C2 #2 37 37 5 37 -0.411 0.000 0.015
C1 C2 C3 C16 #16 37 37 37 1 -2.284 0.005 0.040
C1 C2 C16 C3 #3 37 37 1 37 2.316 0.005 0.040
C3 C2 C16 C1 #1 37 37 1 37 -2.316 0.005 0.040
C2 C3 C4 H3 #21 37 37 37 5 -0.133 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.133 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 -0.131 0.000 0.015
C3 C4 C5 H4 #22 37 37 37 5 -0.901 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.890 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 -0.892 0.000 0.015
C4 C5 C14 N1 #18 37 37 37 40 0.733 0.001 0.046
C4 C5 N1 C14 #14 37 37 40 37 -0.737 0.001 0.046
C14 C5 N1 C4 #4 37 37 40 37 0.750 0.001 0.046
C6 C7 C8 C12 #12 1 37 37 37 0.341 0.000 0.040
C6 C7 C12 C8 #8 1 37 37 37 -0.341 0.000 0.040
C8 C7 C12 C6 #6 37 37 37 1 0.341 0.000 0.040
C7 C8 C9 H8 #25 37 37 37 5 0.322 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 -0.318 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 0.318 0.000 0.015
C8 C9 C10 C17 #17 37 37 37 1 2.378 0.005 0.040
C8 C9 C17 C10 #10 37 37 1 37 -2.412 0.005 0.040
C10 C9 C17 C8 #8 37 37 1 37 2.411 0.005 0.040
C9 C10 C11 H10 #26 37 37 37 5 -0.237 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 0.237 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 -0.234 0.000 0.015
C10 C11 C12 H11 #27 37 37 37 5 -0.611 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 0.603 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 -0.604 0.000 0.015
C7 C12 C11 N2 #19 37 37 37 40 -1.042 0.001 0.046
C7 C12 N2 C11 #11 37 37 40 37 1.065 0.001 0.046
C11 C12 N2 C7 #7 37 37 40 37 -1.048 0.001 0.046
C1 C14 C5 C13 #13 37 37 37 1 0.552 0.000 0.040
C1 C14 C13 C5 #5 37 37 1 37 -0.553 0.000 0.040
C5 C14 C13 C1 #1 37 37 1 37 0.553 0.000 0.040
C5 N1 C6 C15 #15 37 40 1 1 -50.406 -0.278 -0.005
C5 N1 C15 C6 #6 37 40 1 1 50.497 -0.280 -0.005
C6 N1 C15 C5 #5 1 40 1 37 -49.886 -0.273 -0.005
C12 N2 C13 C15 #15 37 40 1 1 -50.384 -0.278 -0.005
C12 N2 C15 C13 #13 37 40 1 1 50.438 -0.279 -0.005
C13 N2 C15 C12 #12 1 40 1 37 -49.837 -0.272 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.6234
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 -1.076 0.002 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 178.770 0.003 0.000 7.000 0.000
C1 C2 #2 C16 #16 H161 37 37 1 5 0 151.364 0.085 0.000 -0.420 0.391
C1 C2 #2 C16 #16 H162 37 37 1 5 0 32.352 0.051 0.000 -0.420 0.391
C1 C2 #2 C16 #16 H163 37 37 1 5 0 -88.140 -0.243 0.000 -0.420 0.391
C1 C14 #14 C5 #5 C4 37 37 37 37 0 0.760 0.001 0.000 7.000 0.000
C1 C14 #14 C5 #5 N1 37 37 37 40 0 179.902 0.000 0.000 7.000 0.000
C1 C14 #14 C13 #13 N2 37 37 1 40 0 -170.796 0.011 0.000 0.000 0.200
C1 C14 #14 C13 #13 H131 37 37 1 5 0 70.324 -0.345 0.000 -0.420 0.391
C1 C14 #14 C13 #13 H132 37 37 1 5 0 -45.887 -0.166 0.000 -0.420 0.391
C2 C1 #1 C14 #14 C5 37 37 37 37 0 -1.219 0.003 0.000 7.000 0.000
C2 C1 #1 C14 #14 C13 37 37 37 1 0 179.419 0.001 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.646 0.001 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 37 37 37 5 0 179.610 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C14 37 37 37 37 0 1.366 0.004 0.000 7.000 0.000
C3 C2 #2 C1 #1 H1 37 37 37 5 0 -179.113 0.002 0.000 7.000 0.000
C3 C2 #2 C16 #16 H161 37 37 1 5 0 -31.322 0.068 0.000 -0.420 0.391
C3 C2 #2 C16 #16 H162 37 37 1 5 0 -150.335 0.089 0.000 -0.420 0.391
C3 C2 #2 C16 #16 H163 37 37 1 5 0 89.173 -0.233 0.000 -0.420 0.391
C3 C4 #4 C5 #5 C14 37 37 37 37 0 -0.480 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 N1 37 37 37 40 0 -179.636 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 C16 37 37 37 1 0 -178.426 0.005 0.000 7.000 0.000
C4 C5 #5 C14 #14 C13 37 37 37 1 0 -179.878 0.000 0.000 7.000 0.000
C4 C5 #5 N1 #18 C6 37 37 40 1 0 79.185 4.269 0.000 4.336 0.370
C4 C5 #5 N1 #18 C15 37 37 40 1 0 -156.837 0.791 0.000 4.336 0.370
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.201 0.001 0.000 7.000 0.000
C5 C14 #14 C1 #1 H1 37 37 37 5 0 179.259 0.001 0.000 7.000 0.000
C5 C14 #14 C13 #13 N2 37 37 1 40 0 9.843 0.187 0.000 0.000 0.200
C5 C14 #14 C13 #13 H131 37 37 1 5 0 -109.037 -0.016 0.000 -0.420 0.391
C5 C14 #14 C13 #13 H132 37 37 1 5 0 134.752 0.124 0.000 -0.420 0.391
C5 N1 #18 C6 #6 C7 37 40 1 37 0 82.895 0.080 0.000 0.000 0.250
C5 N1 #18 C6 #6 H61 37 40 1 5 0 -158.230 0.096 0.000 0.000 0.329
C5 N1 #18 C6 #6 H62 37 40 1 5 0 -41.290 0.073 0.000 0.000 0.329
C5 N1 #18 C15 #15 N2 37 40 1 40 0 -57.120 0.001 0.000 0.000 0.250
C5 N1 #18 C15 #15 H151 37 40 1 5 0 -179.206 0.000 0.000 0.000 0.329
C5 N1 #18 C15 #15 H152 37 40 1 5 0 64.991 0.006 0.000 0.000 0.329
C6 C7 #7 C8 #8 C9 1 37 37 37 0 -179.809 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 1 37 37 5 0 0.561 0.001 0.000 7.000 0.000
C6 C7 #7 C12 #12 C11 1 37 37 37 0 -179.270 0.001 0.000 7.000 0.000
C6 C7 #7 C12 #12 N2 1 37 37 40 0 -0.489 0.001 0.000 7.000 0.000
C6 N1 #18 C5 #5 C14 1 40 37 37 0 -99.952 4.484 0.000 4.336 0.370
C6 N1 #18 C15 #15 N2 1 40 1 40 0 67.495 0.010 0.000 0.000 0.250
C6 N1 #18 C15 #15 H151 1 40 1 5 0 -54.591 0.005 0.000 0.000 0.250
C6 N1 #18 C15 #15 H152 1 40 1 5 0 -170.395 0.015 0.000 0.000 0.250
C7 C6 #6 N1 #18 C15 37 1 40 1 0 -41.829 0.052 0.000 0.000 0.250
C7 C8 #8 C9 #9 C10 37 37 37 37 0 -1.015 0.002 0.000 7.000 0.000
C7 C8 #8 C9 #9 C17 37 37 37 1 0 -178.255 0.006 0.000 7.000 0.000
C7 C12 #12 C11 #11 C10 37 37 37 37 0 -0.835 0.001 0.000 7.000 0.000
C7 C12 #12 C11 #11 H11 37 37 37 5 0 179.869 0.000 0.000 7.000 0.000
C7 C12 #12 N2 #19 C13 37 37 40 1 0 -100.052 4.482 0.000 4.336 0.370
C7 C12 #12 N2 #19 C15 37 37 40 1 0 23.963 0.958 0.000 4.336 0.370
C8 C7 #7 C6 #6 N1 37 37 1 40 0 -170.842 0.011 0.000 0.000 0.200
C8 C7 #7 C6 #6 H61 37 37 1 5 0 70.288 -0.345 0.000 -0.420 0.391
C8 C7 #7 C6 #6 H62 37 37 1 5 0 -45.924 -0.166 0.000 -0.420 0.391
C8 C7 #7 C12 #12 C11 37 37 37 37 0 1.123 0.003 0.000 7.000 0.000
C8 C7 #7 C12 #12 N2 37 37 37 40 0 179.905 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 1.310 0.004 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 -178.965 0.002 0.000 7.000 0.000
C8 C9 #9 C17 #17 H171 37 37 1 5 0 -32.358 0.051 0.000 -0.420 0.391
C8 C9 #9 C17 #17 H172 37 37 1 5 0 -151.369 0.085 0.000 -0.420 0.391
C8 C9 #9 C17 #17 H173 37 37 1 5 0 88.132 -0.243 0.000 -0.420 0.391
C9 C8 #8 C7 #7 C12 37 37 37 37 0 -0.203 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 C12 37 37 37 37 0 -0.390 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 178.908 0.003 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 178.615 0.004 0.000 7.000 0.000
C10 C9 #9 C17 #17 H171 37 37 1 5 0 150.440 0.089 0.000 -0.420 0.391
C10 C9 #9 C17 #17 H172 37 37 1 5 0 31.428 0.067 0.000 -0.420 0.391
C10 C9 #9 C17 #17 H173 37 37 1 5 0 -89.070 -0.234 0.000 -0.420 0.391
C10 C11 #11 C12 #12 N2 37 37 37 40 0 -179.635 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 C17 37 37 37 1 0 178.551 0.004 0.000 7.000 0.000
C11 C12 #12 N2 #19 C13 37 37 40 1 0 78.722 4.252 0.000 4.336 0.370
C11 C12 #12 N2 #19 C15 37 37 40 1 0 -157.263 0.764 0.000 4.336 0.370
C12 C7 #7 C6 #6 N1 37 37 1 40 0 9.552 0.188 0.000 0.000 0.200
C12 C7 #7 C6 #6 H61 37 37 1 5 0 -109.318 -0.013 0.000 -0.420 0.391
C12 C7 #7 C6 #6 H62 37 37 1 5 0 134.470 0.124 0.000 -0.420 0.391
C12 C7 #7 C8 #8 H8 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000
C12 C11 #11 C10 #10 H10 37 37 37 5 0 179.882 0.000 0.000 7.000 0.000
C12 N2 #19 C13 #13 C14 37 40 1 37 0 82.742 0.079 0.000 0.000 0.250
C12 N2 #19 C13 #13 H131 37 40 1 5 0 -158.375 0.095 0.000 0.000 0.329
C12 N2 #19 C13 #13 H132 37 40 1 5 0 -41.425 0.072 0.000 0.000 0.329
C12 N2 #19 C15 #15 N1 37 40 1 40 0 -57.194 0.001 0.000 0.000 0.250
C12 N2 #19 C15 #15 H151 37 40 1 5 0 64.939 0.005 0.000 0.000 0.329
C12 N2 #19 C15 #15 H152 37 40 1 5 0 -179.255 0.000 0.000 0.000 0.329
C13 C14 #14 C1 #1 H1 1 37 37 5 0 -0.103 0.000 0.000 7.000 0.000
C13 C14 #14 C5 #5 N1 1 37 37 40 0 -0.736 0.001 0.000 7.000 0.000
C13 N2 #19 C15 #15 N1 1 40 1 40 0 67.490 0.009 0.000 0.000 0.250
C13 N2 #19 C15 #15 H151 1 40 1 5 0 -170.378 0.016 0.000 0.000 0.250
C13 N2 #19 C15 #15 H152 1 40 1 5 0 -54.571 0.005 0.000 0.000 0.250
C14 C1 #1 C2 #2 C16 37 37 37 1 0 178.716 0.004 0.000 7.000 0.000
C14 C5 #5 C4 #4 H4 37 37 37 5 0 -179.442 0.001 0.000 7.000 0.000
C14 C5 #5 N1 #18 C15 37 37 40 1 0 24.026 0.961 0.000 4.336 0.370
C14 C13 #13 N2 #19 C15 37 1 40 1 0 -42.005 0.051 0.000 0.000 0.250
C15 N1 #18 C6 #6 H61 1 40 1 5 0 77.046 0.047 0.000 0.000 0.250
C15 N1 #18 C6 #6 H62 1 40 1 5 0 -166.014 0.032 0.000 0.000 0.250
C15 N2 #19 C13 #13 H131 1 40 1 5 0 76.878 0.046 0.000 0.000 0.250
C15 N2 #19 C13 #13 H132 1 40 1 5 0 -166.173 0.031 0.000 0.000 0.250
C16 C2 #2 C1 #1 H1 1 37 37 5 0 -1.763 0.007 0.000 7.000 0.000
C16 C2 #2 C3 #3 H3 1 37 37 5 0 1.419 0.004 0.000 7.000 0.000
C17 C9 #9 C8 #8 H8 1 37 37 5 0 1.375 0.004 0.000 7.000 0.000
C17 C9 #9 C10 #10 H10 1 37 37 5 0 -1.724 0.006 0.000 7.000 0.000
N1 C5 #5 C4 #4 H4 40 37 37 5 0 1.401 0.004 0.000 7.000 0.000
N2 C12 #12 C11 #11 H11 40 37 37 5 0 1.068 0.002 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 37 37 5 0 -0.237 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 -0.820 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 21.1099
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-42.558 55.605 106.384 -50.779 -97.796 -0.367
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.787 4.069 5.955 -1.885 1.975 4.193 0.068
C5 #5 C2 #2 2.822 3.607 5.350 -1.743 -1.245 4.193 0.068
C6 #6 C1 #1 4.533 -0.049 0.017 -0.066 -5.571 4.075 0.067
C6 #6 C3 #3 4.376 -0.057 0.026 -0.083 -5.769 4.075 0.067
C6 #6 C4 #4 3.125 0.765 1.508 -0.743 -6.032 4.075 0.067
C7 #7 C1 #1 4.683 -0.050 0.016 -0.066 1.510 4.193 0.068
C7 #7 C4 #4 4.125 -0.067 0.084 -0.151 1.712 4.193 0.068
C7 #7 C5 #5 3.139 1.084 1.968 -0.884 -1.121 4.193 0.068
C8 #8 C5 #5 4.345 -0.065 0.043 -0.107 -1.133 4.193 0.068
C9 #9 C6 #6 3.821 -0.053 0.150 -0.202 -4.732 4.075 0.067
C10 #10 C6 #6 4.311 -0.060 0.032 -0.092 -5.855 4.075 0.067
C10 #10 C7 #7 2.797 3.924 5.766 -1.841 1.883 4.193 0.068
C11 #11 C5 #5 4.539 -0.056 0.024 -0.081 -1.085 4.193 0.068
C11 #11 C6 #6 3.809 -0.051 0.156 -0.207 -4.962 4.075 0.067
C11 #11 C8 #8 2.787 4.070 5.956 -1.886 1.975 4.193 0.068
C12 #12 C1 #1 4.344 -0.065 0.043 -0.108 -1.134 4.193 0.068
C12 #12 C4 #4 4.543 -0.056 0.024 -0.080 -1.085 4.193 0.068
C12 #12 C5 #5 3.281 0.577 1.242 -0.665 0.997 4.193 0.068
C12 #12 C9 #9 2.822 3.604 5.347 -1.743 -1.245 4.193 0.068
C13 #13 C2 #2 3.821 -0.053 0.150 -0.202 -4.732 4.075 0.067
C13 #13 C3 #3 4.311 -0.060 0.032 -0.092 -5.855 4.075 0.067
C13 #13 C4 #4 3.809 -0.051 0.156 -0.207 -4.962 4.075 0.067
C13 #13 C6 #6 3.657 -0.048 0.172 -0.220 23.535 3.938 0.068
C13 #13 C7 #7 3.338 0.255 0.742 -0.487 -5.408 4.075 0.067
C13 #13 C8 #8 4.535 -0.049 0.017 -0.066 -5.569 4.075 0.067
C13 #13 C10 #10 4.375 -0.057 0.027 -0.084 -5.771 4.075 0.067
C13 #13 C11 #11 3.122 0.775 1.523 -0.748 -6.037 4.075 0.067
C14 #14 C3 #3 2.797 3.923 5.764 -1.841 1.883 4.193 0.068
C14 #14 C6 #6 3.336 0.258 0.746 -0.488 -5.410 4.075 0.067
C14 #14 C7 #7 3.506 0.165 0.599 -0.434 1.923 4.193 0.068
C14 #14 C8 #8 4.683 -0.050 0.016 -0.066 1.510 4.193 0.068
C14 #14 C11 #11 4.118 -0.067 0.085 -0.153 1.715 4.193 0.068
C14 #14 C12 #12 3.138 1.088 1.974 -0.886 -1.121 4.193 0.068
C15 #15 C1 #1 4.129 -0.066 0.056 -0.122 -8.799 4.075 0.067
C15 #15 C4 #4 3.656 -0.013 0.257 -0.270 -7.441 4.075 0.067
C15 #15 C7 #7 2.742 3.534 5.243 -1.709 -9.448 4.075 0.067
C15 #15 C8 #8 4.128 -0.066 0.056 -0.122 -8.801 4.075 0.067
C15 #15 C11 #11 3.657 -0.013 0.256 -0.269 -7.439 4.075 0.067
C15 #15 C14 #14 2.743 3.521 5.226 -1.705 -9.444 4.075 0.067
C16 #16 C4 #4 3.801 -0.050 0.160 -0.209 -1.392 4.075 0.067
C16 #16 C5 #5 4.321 -0.059 0.031 -0.091 1.090 4.075 0.067
C16 #16 C14 #14 3.812 -0.051 0.154 -0.206 -1.328 4.075 0.067
C17 #17 C7 #7 3.812 -0.051 0.154 -0.206 -1.328 4.075 0.067
C17 #17 C11 #11 3.801 -0.050 0.160 -0.209 -1.392 4.075 0.067
C17 #17 C12 #12 4.321 -0.059 0.031 -0.091 1.090 4.075 0.067
N1 #18 C1 #1 3.740 -0.043 0.188 -0.230 8.263 4.055 0.068
N1 #18 C2 #2 4.239 -0.063 0.038 -0.101 9.312 4.055 0.068
N1 #18 C3 #3 3.721 -0.038 0.199 -0.238 8.304 4.055 0.068
N1 #18 C8 #8 3.786 -0.051 0.161 -0.213 8.164 4.055 0.068
N1 #18 C11 #11 4.186 -0.065 0.045 -0.110 9.855 4.055 0.068
N1 #18 C12 #12 2.791 2.871 4.383 -1.512 -7.348 4.055 0.068
N1 #18 C13 #13 2.902 1.263 2.232 -0.969 -36.252 3.914 0.070
N2 #19 C1 #1 3.785 -0.051 0.162 -0.213 8.165 4.055 0.068
N2 #19 C4 #4 4.187 -0.065 0.045 -0.110 9.855 4.055 0.068
N2 #19 C5 #5 2.791 2.875 4.388 -1.513 -7.349 4.055 0.068
N2 #19 C6 #6 2.902 1.263 2.232 -0.969 -36.252 3.914 0.070
N2 #19 C8 #8 3.740 -0.043 0.188 -0.230 8.263 4.055 0.068
N2 #19 C9 #9 4.240 -0.063 0.038 -0.101 9.311 4.055 0.068
N2 #19 C10 #10 3.721 -0.038 0.199 -0.238 8.303 4.055 0.068
H1 #20 C3 #3 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H1 #20 C4 #4 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H1 #20 C5 #5 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025
H1 #20 C13 #13 2.724 0.388 0.729 -0.341 6.904 3.599 0.028
H1 #20 C16 #16 2.722 0.390 0.732 -0.342 1.934 3.599 0.028
H3 #21 C1 #1 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #21 C5 #5 3.408 -0.005 0.093 -0.099 1.080 3.793 0.025
H3 #21 C14 #14 3.885 -0.024 0.018 -0.042 -1.817 3.793 0.025
H3 #21 C16 #16 2.732 0.371 0.706 -0.334 1.927 3.599 0.028
H4 #22 C1 #1 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H4 #22 C2 #2 3.406 -0.005 0.094 -0.099 -1.551 3.793 0.025
H4 #22 C6 #6 3.141 0.015 0.151 -0.136 8.002 3.599 0.028
H4 #22 C14 #14 3.405 -0.005 0.094 -0.099 -1.551 3.793 0.025
H4 #22 N1 #18 2.656 0.502 0.901 -0.398 -11.573 3.563 0.030
H4 #22 H3 #21 2.461 0.064 0.211 -0.146 2.231 2.970 0.022
H61 #23 C4 #4 3.923 -0.023 0.016 -0.039 0.000 3.793 0.025
H61 #23 C5 #5 3.291 0.018 0.142 -0.124 0.000 3.793 0.025
H61 #23 C8 #8 2.870 0.340 0.638 -0.299 0.000 3.793 0.025
H61 #23 C12 #12 3.154 0.068 0.231 -0.163 0.000 3.793 0.025
H61 #23 C15 #15 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H61 #23 N2 #19 3.519 -0.030 0.035 -0.064 0.000 3.563 0.030
H62 #24 C3 #3 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025
H62 #24 C4 #4 2.802 0.465 0.813 -0.349 0.000 3.793 0.025
H62 #24 C5 #5 2.550 1.321 1.957 -0.636 0.000 3.793 0.025
H62 #24 C8 #8 2.744 0.599 0.997 -0.398 0.000 3.793 0.025
H62 #24 C12 #12 3.323 0.010 0.126 -0.116 0.000 3.793 0.025
H62 #24 C14 #14 3.599 -0.022 0.048 -0.069 0.000 3.793 0.025
H62 #24 C15 #15 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H62 #24 N2 #19 3.785 -0.026 0.014 -0.040 0.000 3.563 0.030
H62 #24 H4 #22 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022
H8 #25 C6 #6 2.723 0.388 0.730 -0.342 6.905 3.599 0.028
H8 #25 C10 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H8 #25 C11 #11 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H8 #25 C12 #12 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025
H8 #25 C17 #17 2.722 0.390 0.733 -0.342 1.934 3.599 0.028
H8 #25 H61 #23 2.872 -0.021 0.033 -0.054 0.000 2.970 0.022
H8 #25 H62 #24 2.604 0.008 0.110 -0.102 0.000 2.970 0.022
H10 #26 C7 #7 3.885 -0.024 0.018 -0.042 -1.817 3.793 0.025
H10 #26 C8 #8 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H10 #26 C12 #12 3.408 -0.005 0.093 -0.099 1.080 3.793 0.025
H10 #26 C17 #17 2.732 0.371 0.706 -0.334 1.927 3.599 0.028
H11 #27 C7 #7 3.405 -0.005 0.094 -0.099 -1.551 3.793 0.025
H11 #27 C8 #8 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H11 #27 C9 #9 3.406 -0.005 0.094 -0.099 -1.551 3.793 0.025
H11 #27 C13 #13 3.133 0.017 0.156 -0.139 8.022 3.599 0.028
H11 #27 N2 #19 2.656 0.500 0.898 -0.398 -11.570 3.563 0.030
H11 #27 H10 #26 2.461 0.065 0.211 -0.146 2.231 2.970 0.022
H131 #28 C1 #1 2.871 0.339 0.637 -0.298 0.000 3.793 0.025
H131 #28 C5 #5 3.152 0.069 0.233 -0.164 0.000 3.793 0.025
H131 #28 C11 #11 3.923 -0.023 0.016 -0.039 0.000 3.793 0.025
H131 #28 C12 #12 3.292 0.017 0.141 -0.124 0.000 3.793 0.025
H131 #28 C15 #15 2.774 0.300 0.604 -0.304 0.000 3.599 0.028
H131 #28 N1 #18 3.517 -0.030 0.035 -0.065 0.000 3.563 0.030
H131 #28 H1 #20 2.869 -0.021 0.033 -0.054 0.000 2.970 0.022
H132 #29 C1 #1 2.744 0.599 0.997 -0.398 0.000 3.793 0.025
H132 #29 C5 #5 3.324 0.010 0.126 -0.116 0.000 3.793 0.025
H132 #29 C7 #7 3.603 -0.022 0.047 -0.069 0.000 3.793 0.025
H132 #29 C10 #10 3.949 -0.023 0.015 -0.038 0.000 3.793 0.025
H132 #29 C11 #11 2.798 0.473 0.825 -0.352 0.000 3.793 0.025
H132 #29 C12 #12 2.552 1.310 1.943 -0.633 0.000 3.793 0.025
H132 #29 C15 #15 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H132 #29 N1 #18 3.786 -0.026 0.014 -0.040 0.000 3.563 0.030
H132 #29 H1 #20 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H132 #29 H11 #27 2.657 -0.003 0.086 -0.089 0.000 2.970 0.022
H151 #30 C5 #5 3.334 0.008 0.121 -0.114 0.000 3.793 0.025
H151 #30 C6 #6 2.622 0.629 1.064 -0.435 0.000 3.599 0.028
H151 #30 C7 #7 2.914 0.276 0.547 -0.272 0.000 3.793 0.025
H151 #30 C11 #11 3.857 -0.024 0.020 -0.044 0.000 3.793 0.025
H151 #30 C12 #12 2.691 0.748 1.199 -0.451 0.000 3.793 0.025
H151 #30 C13 #13 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H151 #30 C14 #14 3.823 -0.024 0.022 -0.047 0.000 3.793 0.025
H151 #30 H61 #23 2.553 0.023 0.139 -0.115 0.000 2.970 0.022
H152 #31 C4 #4 3.853 -0.024 0.020 -0.044 0.000 3.793 0.025
H152 #31 C5 #5 2.692 0.746 1.197 -0.450 0.000 3.793 0.025
H152 #31 C6 #6 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H152 #31 C7 #7 3.822 -0.024 0.022 -0.047 0.000 3.793 0.025
H152 #31 C12 #12 3.334 0.008 0.122 -0.114 0.000 3.793 0.025
H152 #31 C13 #13 2.622 0.630 1.066 -0.436 0.000 3.599 0.028
H152 #31 C14 #14 2.916 0.273 0.543 -0.270 0.000 3.793 0.025
H152 #31 H131 #28 2.551 0.024 0.140 -0.116 0.000 2.970 0.022
H161 #32 C1 #1 3.381 -0.001 0.102 -0.104 0.000 3.793 0.025
H161 #32 C3 #3 2.674 0.805 1.275 -0.470 0.000 3.793 0.025
H161 #32 C4 #4 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025
H161 #32 H3 #21 2.487 0.050 0.187 -0.137 0.000 2.970 0.022
H162 #33 C1 #1 2.679 0.788 1.252 -0.464 0.000 3.793 0.025
H162 #33 C3 #3 3.376 0.000 0.104 -0.105 0.000 3.793 0.025
H162 #33 C14 #14 4.060 -0.021 0.010 -0.031 0.000 3.793 0.025
H162 #33 H1 #20 2.483 0.053 0.191 -0.138 0.000 2.970 0.022
H163 #34 C1 #1 3.018 0.160 0.376 -0.216 0.000 3.793 0.025
H163 #34 C3 #3 3.024 0.155 0.369 -0.214 0.000 3.793 0.025
H163 #34 H1 #20 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022
H163 #34 H3 #21 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
H171 #35 C7 #7 4.061 -0.021 0.010 -0.031 0.000 3.793 0.025
H171 #35 C8 #8 2.679 0.788 1.252 -0.464 0.000 3.793 0.025
H171 #35 C10 #10 3.376 -0.001 0.104 -0.105 0.000 3.793 0.025
H171 #35 H8 #25 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H172 #36 C8 #8 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025
H172 #36 C10 #10 2.674 0.803 1.273 -0.470 0.000 3.793 0.025
H172 #36 C11 #11 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025
H172 #36 H10 #26 2.487 0.051 0.187 -0.137 0.000 2.970 0.022
H173 #37 C8 #8 3.018 0.160 0.377 -0.217 0.000 3.793 0.025
H173 #37 C10 #10 3.023 0.156 0.370 -0.214 0.000 3.793 0.025
H173 #37 H8 #25 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
H173 #37 H10 #26 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYLAMMONIUM 1-METHYLCAFFOLIDE 981051410
New Structure Name/Conformational Index: DEKRUG
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 14
PI PAIR ON DICOORD N 11
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN
N3 #5 NC=O C4 #6 C=ON O4 #7 O=CN C5 #8 CR
C6 #9 C=ON O6 #10 O=CN N7 #11 NM C8 #12 C=ON
O8 #13 O=CN O9 #14 OC=O H11 #15 HC H12 #16 HC
H13 #17 HC H3 #18 HNCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7
N3 #5 10 C4 #6 3 O4 #7 7 C5 #8 1
C6 #9 3 O6 #10 7 N7 #11 62 C8 #12 3
O8 #13 7 O9 #14 6 H11 #15 5 H12 #16 5
H13 #17 5 H3 #18 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000
N3 #5 0.000 C4 #6 0.000 O4 #7 0.000 C5 #8 0.000
C6 #9 0.000 O6 #10 0.000 N7 #11 -1.000 C8 #12 0.000
O8 #13 0.000 O9 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H3 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.660 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570
N3 #5 -0.490 C4 #6 0.569 O4 #7 -0.570 C5 #8 0.702
C6 #9 0.289 O6 #10 -0.570 N7 #11 -0.560 C8 #12 0.500
O8 #13 -0.570 O9 #14 -0.430 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H3 #18 0.370
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -50.14813
Bond Stretching 1.42355
Angle Bending 11.44765
Out-of-Plane Bending -0.39068
Stretch-Bend -0.38121
Bond Torsion
Rotatable Bonds -0.99836
Ring Bonds 9.77191
Total Torsion 8.77355
Nonbonded
vdW Repulsion 17.69239
vdW Attraction -14.52107
Net vdW 3.17133
Electrostatic -74.19231
RMS gradient = 3.73E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 10 1 0 1.442 1.436 0.006 0.011 4.664
N1 #1 C2 #3 10 3 0 1.377 1.369 0.008 0.023 5.829
N1 #1 C5 #8 10 1 0 1.456 1.436 0.020 0.125 4.664
C1 #2 H11 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #2 H12 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #2 H13 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #3 O2 #4 3 7 0 1.222 1.222 0.000 0.000 12.950
C2 #3 N3 #5 3 10 0 1.355 1.369 -0.014 0.087 5.829
N3 #5 C4 #6 10 3 0 1.365 1.369 -0.004 0.008 5.829
N3 #5 H3 #18 10 28 0 1.002 1.015 -0.013 0.080 6.663
C4 #6 O4 #7 3 7 0 1.225 1.222 0.003 0.007 12.950
C4 #6 C5 #8 3 1 0 1.542 1.492 0.050 0.671 4.190
C5 #8 C6 #9 1 3 0 1.506 1.492 0.014 0.055 4.190
C5 #8 O9 #14 1 6 0 1.393 1.418 -0.025 0.232 5.047
C6 #9 O6 #10 3 7 0 1.228 1.222 0.006 0.028 12.950
C6 #9 N7 #11 3 62 0 1.326 1.322 0.004 0.007 7.568
N7 #11 C8 #12 62 3 0 1.330 1.322 0.008 0.034 7.568
C8 #12 O8 #13 3 7 0 1.224 1.222 0.002 0.005 12.950
C8 #12 O9 #14 3 6 0 1.366 1.355 0.011 0.048 5.801
TOTAL BOND STRAIN ENERGY = 1.4236
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 123.872 119.600 4.272 0.319 0.821
C1 N1 #1 C5 1 10 1 0 121.791 117.909 3.882 0.359 1.117
C2 N1 #1 C5 3 10 1 0 111.104 119.600 -8.496 1.376 0.821
N1 C1 #2 H11 10 1 5 0 109.917 107.646 2.271 0.082 0.740
N1 C1 #2 H12 10 1 5 0 109.630 107.646 1.984 0.063 0.740
N1 C1 #2 H13 10 1 5 0 109.415 107.646 1.769 0.050 0.740
H11 C1 #2 H12 5 1 5 0 109.302 108.836 0.466 0.002 0.516
H11 C1 #2 H13 5 1 5 0 108.422 108.836 -0.414 0.002 0.516
H12 C1 #2 H13 5 1 5 0 110.138 108.836 1.302 0.019 0.516
N1 C2 #3 O2 10 3 7 0 126.896 127.152 -0.256 0.001 0.907
N1 C2 #3 N3 10 3 10 0 108.998 114.923 -5.925 1.292 1.612
O2 C2 #3 N3 7 3 10 0 124.101 127.152 -3.051 0.189 0.907
C2 N3 #5 C4 3 10 3 0 111.062 120.274 -9.212 1.404 0.709
C2 N3 #5 H3 3 10 28 0 124.430 120.277 4.153 0.211 0.575
C4 N3 #5 H3 3 10 28 0 124.427 120.277 4.150 0.211 0.575
N3 C4 #6 O4 10 3 7 0 123.120 127.152 -4.032 0.332 0.907
N3 C4 #6 C5 10 3 1 0 107.967 112.735 -4.768 0.507 0.984
O4 C4 #6 C5 7 3 1 0 128.912 124.410 4.502 0.404 0.938
N1 C5 #8 C4 10 1 3 0 99.959 102.655 -2.696 0.103 0.634
N1 C5 #8 C6 10 1 3 0 113.827 102.655 11.172 1.599 0.634
N1 C5 #8 O9 10 1 6 0 110.376 108.568 1.808 0.101 1.432
C4 C5 #8 C6 3 1 3 0 112.845 111.746 1.099 0.026 0.974
C4 C5 #8 O9 3 1 6 0 116.477 104.112 12.365 1.617 0.528
C6 C5 #8 O9 3 1 6 0 103.767 104.112 -0.345 0.001 0.528
C5 C6 #9 O6 1 3 7 0 124.575 124.410 0.165 0.001 0.938
C5 C6 #9 N7 1 3 62 0 108.109 111.523 -3.414 0.293 1.119
O6 C6 #9 N7 7 3 62 0 127.280 129.349 -2.069 0.107 1.129
C6 N7 #11 C8 3 62 3 0 108.024 106.821 1.203 0.041 1.318
N7 C8 #12 O8 62 3 7 0 126.236 129.349 -3.113 0.245 1.129
N7 C8 #12 O9 62 3 6 0 113.358 112.542 0.816 0.021 1.421
O8 C8 #12 O9 7 3 6 0 120.394 124.425 -4.031 0.423 1.155
C5 O9 #14 C8 1 6 3 0 106.566 108.055 -1.489 0.045 0.923
TOTAL ANGLE STRAIN ENERGY = 11.4476
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 123.872 4.272 0.006 -0.001 -0.021
C2 N1 #1 C1 3 10 1 0 123.872 4.272 0.008 0.027 0.340
C1 N1 #1 C5 1 10 1 0 121.791 3.882 0.006 0.003 0.063
C5 N1 #1 C1 1 10 1 0 121.791 3.882 0.020 0.012 0.063
C2 N1 #1 C5 3 10 1 0 111.104 -8.496 0.008 -0.055 0.340
C5 N1 #1 C2 1 10 3 0 111.104 -8.496 0.020 0.009 -0.021
N1 C1 #2 H11 10 1 5 0 109.917 2.271 0.006 0.008 0.261
H11 C1 #2 N1 5 1 10 0 109.917 2.271 0.001 0.000 0.043
N1 C1 #2 H12 10 1 5 0 109.630 1.984 0.006 0.007 0.261
H12 C1 #2 N1 5 1 10 0 109.630 1.984 0.000 0.000 0.043
N1 C1 #2 H13 10 1 5 0 109.415 1.769 0.006 0.007 0.261
H13 C1 #2 N1 5 1 10 0 109.415 1.769 0.000 0.000 0.043
H11 C1 #2 H12 5 1 5 0 109.302 0.466 0.001 0.000 0.115
H12 C1 #2 H11 5 1 5 0 109.302 0.466 0.000 0.000 0.115
H11 C1 #2 H13 5 1 5 0 108.422 -0.414 0.001 0.000 0.115
H13 C1 #2 H11 5 1 5 0 108.422 -0.414 0.000 0.000 0.115
H12 C1 #2 H13 5 1 5 0 110.138 1.302 0.000 0.000 0.115
H13 C1 #2 H12 5 1 5 0 110.138 1.302 0.000 0.000 0.115
N1 C2 #3 O2 10 3 7 0 126.896 -0.256 0.008 -0.002 0.353
O2 C2 #3 N1 7 3 10 0 126.896 -0.256 0.000 0.000 0.771
N1 C2 #3 N3 10 3 10 0 108.998 -5.925 0.008 -0.118 1.050
N3 C2 #3 N1 10 3 10 0 108.998 -5.925 -0.014 0.222 1.050
O2 C2 #3 N3 7 3 10 0 124.101 -3.051 0.000 0.001 0.771
N3 C2 #3 O2 10 3 7 0 124.101 -3.051 -0.014 0.038 0.353
C2 N3 #5 C4 3 10 3 0 111.062 -9.212 -0.014 -0.072 -0.219
C4 N3 #5 C2 3 10 3 0 111.062 -9.212 -0.004 -0.022 -0.219
C2 N3 #5 H3 3 10 28 0 124.430 4.153 -0.014 -0.020 0.137
H3 N3 #5 C2 28 10 3 0 124.430 4.153 -0.013 -0.009 0.066
C4 N3 #5 H3 3 10 28 0 124.427 4.150 -0.004 -0.006 0.137
H3 N3 #5 C4 28 10 3 0 124.427 4.150 -0.013 -0.009 0.066
N3 C4 #6 O4 10 3 7 0 123.120 -4.032 -0.004 0.016 0.353
O4 C4 #6 N3 7 3 10 0 123.120 -4.032 0.003 -0.022 0.771
N3 C4 #6 C5 10 3 1 0 107.967 -4.768 -0.004 0.038 0.732
C5 C4 #6 N3 1 3 10 0 107.967 -4.768 0.050 -0.132 0.223
O4 C4 #6 C5 7 3 1 0 128.912 4.502 0.003 0.027 0.856
C5 C4 #6 O4 1 3 7 0 128.912 4.502 0.050 0.086 0.154
N1 C5 #8 C4 10 1 3 0 99.959 -2.696 0.020 -0.026 0.195
C4 C5 #8 N1 3 1 10 0 99.959 -2.696 0.050 -0.013 0.038
N1 C5 #8 C6 10 1 3 0 113.827 11.172 0.020 0.108 0.195
C6 C5 #8 N1 3 1 10 0 113.827 11.172 0.014 0.015 0.038
N1 C5 #8 O9 10 1 6 0 110.376 1.808 0.020 0.027 0.300
O9 C5 #8 N1 6 1 10 0 110.376 1.808 -0.025 -0.034 0.300
C4 C5 #8 C6 3 1 3 0 112.845 1.099 0.050 0.041 0.300
C6 C5 #8 C4 3 1 3 0 112.845 1.099 0.014 0.011 0.300
C4 C5 #8 O9 3 1 6 0 116.477 12.365 0.050 -0.055 -0.036
O9 C5 #8 C4 6 1 3 0 116.477 12.365 -0.025 -0.350 0.456
C6 C5 #8 O9 3 1 6 0 103.767 -0.345 0.014 0.000 -0.036
O9 C5 #8 C6 6 1 3 0 103.767 -0.345 -0.025 0.010 0.456
C5 C6 #9 O6 1 3 7 0 124.575 0.165 0.014 0.001 0.154
O6 C6 #9 C5 7 3 1 0 124.575 0.165 0.006 0.002 0.856
C5 C6 #9 N7 1 3 62 0 108.109 -3.414 0.014 -0.035 0.300
N7 C6 #9 C5 62 3 1 0 108.109 -3.414 0.004 -0.009 0.300
O6 C6 #9 N7 7 3 62 0 127.280 -2.069 0.006 -0.009 0.300
N7 C6 #9 O6 62 3 7 0 127.280 -2.069 0.004 -0.006 0.300
C6 N7 #11 C8 3 62 3 0 108.024 1.203 0.004 0.003 0.300
C8 N7 #11 C6 3 62 3 0 108.024 1.203 0.008 0.007 0.300
N7 C8 #12 O8 62 3 7 0 126.236 -3.113 0.008 -0.019 0.300
O8 C8 #12 N7 7 3 62 0 126.236 -3.113 0.002 -0.006 0.300
N7 C8 #12 O9 62 3 6 0 113.358 0.816 0.008 0.005 0.300
O9 C8 #12 N7 6 3 62 0 113.358 0.816 0.011 0.007 0.300
O8 C8 #12 O9 7 3 6 0 120.394 -4.031 0.002 -0.014 0.578
O9 C8 #12 O8 6 3 7 0 120.394 -4.031 0.011 -0.054 0.494
C5 O9 #14 C8 1 6 3 0 106.566 -1.489 -0.025 -0.014 -0.153
C8 O9 #14 C5 3 6 1 0 106.566 -1.489 0.011 -0.010 0.252
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3812
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C5 #8 1 10 3 1 -18.684 -0.153 -0.020
C1 N1 C5 C2 #3 1 10 1 3 18.235 -0.146 -0.020
C2 N1 C5 C1 #2 3 10 1 1 -16.565 -0.120 -0.020
N1 C2 O2 N3 #5 10 3 7 10 0.770 0.001 0.113
N1 C2 N3 O2 #4 10 3 10 7 -0.651 0.001 0.113
O2 C2 N3 N1 #1 7 3 10 10 0.743 0.001 0.113
C2 N3 C4 H3 #18 3 10 3 28 2.617 -0.005 -0.030
C2 N3 H3 C4 #6 3 10 28 3 -2.961 -0.006 -0.030
C4 N3 H3 C2 #3 3 10 28 3 2.961 -0.006 -0.030
N3 C4 O4 C5 #8 10 3 7 1 0.247 0.000 0.129
N3 C4 C5 O4 #7 10 3 1 7 -0.218 0.000 0.129
O4 C4 C5 N3 #5 7 3 1 10 0.266 0.000 0.129
C5 C6 O6 N7 #11 1 3 7 62 -1.952 0.011 0.129
C5 C6 N7 O6 #10 1 3 62 7 1.691 0.008 0.129
O6 C6 N7 C5 #8 7 3 62 1 -2.020 0.012 0.129
N7 C8 O8 O9 #14 62 3 7 6 -1.135 0.004 0.130
N7 C8 O9 O8 #13 62 3 6 7 0.997 0.003 0.130
O8 C8 O9 N7 #11 7 3 6 62 -1.061 0.003 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3907
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #3 N3 #5 C4 10 3 10 3 0 -4.794 0.042 0.000 6.000 0.000
N1 C2 #3 N3 #5 H3 10 3 10 28 0 178.379 0.005 0.000 3.495 1.291
N1 C5 #8 C4 #6 N3 10 1 3 10 5 6.397 0.000 0.000 0.000 0.000
N1 C5 #8 C4 #6 O4 10 1 3 7 0 -173.323 0.104 0.338 2.772 2.145
N1 C5 #8 C6 #9 O6 10 1 3 7 0 -54.273 2.142 0.338 2.772 2.145
N1 C5 #8 C6 #9 N7 10 1 3 62 0 123.673 0.574 0.000 0.400 0.300
N1 C5 #8 O9 #14 C8 10 1 6 3 0 -126.425 0.194 0.000 0.000 0.200
C1 N1 #1 C2 #3 O2 1 10 3 7 0 -11.479 -0.201 -0.319 6.294 -0.147
C1 N1 #1 C2 #3 N3 1 10 3 10 0 169.336 0.205 0.000 6.000 0.000
C1 N1 #1 C5 #8 C4 1 10 1 3 0 -169.807 0.021 0.000 0.000 0.300
C1 N1 #1 C5 #8 C6 1 10 1 3 0 -49.245 0.023 0.000 0.000 0.300
C1 N1 #1 C5 #8 O9 1 10 1 6 0 66.957 0.010 0.000 0.000 0.300
C2 N1 #1 C1 #2 H11 3 10 1 5 0 29.480 -1.622 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H12 3 10 1 5 0 149.646 0.215 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H13 3 10 1 5 0 -89.472 0.314 -2.099 1.363 0.021
C2 N1 #1 C5 #8 C4 3 10 1 3 5 -9.405 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #8 C6 3 10 1 3 0 111.157 0.206 3.100 -2.529 1.494
C2 N1 #1 C5 #8 O9 3 10 1 6 0 -132.641 0.894 0.000 0.000 1.000
C2 N3 #5 C4 #6 O4 3 10 3 7 0 178.380 -0.001 0.776 -0.585 -0.145
C2 N3 #5 C4 #6 C5 3 10 3 1 5 -1.360 0.003 0.000 6.000 0.000
O2 C2 #3 N1 #1 C5 7 3 10 1 0 -171.396 0.132 -0.319 6.294 -0.147
O2 C2 #3 N3 #5 C4 7 3 10 3 0 175.992 -0.003 0.776 -0.585 -0.145
O2 C2 #3 N3 #5 H3 7 3 10 28 0 -0.834 0.982 1.435 4.975 -0.454
N3 C2 #3 N1 #1 C5 10 3 10 1 5 9.418 0.161 0.000 6.000 0.000
N3 C4 #6 C5 #8 C6 10 3 1 3 0 -114.871 0.624 0.000 0.400 0.300
N3 C4 #6 C5 #8 O9 10 3 1 6 0 125.239 0.561 0.000 0.400 0.300
C4 C5 #8 C6 #9 O6 3 1 3 7 0 58.757 0.293 0.000 0.400 0.400
C4 C5 #8 C6 #9 N7 3 1 3 62 0 -123.297 0.577 0.000 0.400 0.300
C4 C5 #8 O9 #14 C8 3 1 6 3 0 120.551 0.200 0.000 0.000 0.200
O4 C4 #6 N3 #5 H3 7 3 10 28 0 -4.793 1.020 1.435 4.975 -0.454
O4 C4 #6 C5 #8 C6 7 3 1 3 0 65.408 0.339 0.000 0.400 0.400
O4 C4 #6 C5 #8 O9 7 3 1 6 0 -54.481 0.168 -0.395 0.730 -0.139
C5 N1 #1 C1 #2 H11 1 10 1 5 0 -172.661 0.028 0.000 0.000 0.779
C5 N1 #1 C1 #2 H12 1 10 1 5 0 -52.495 0.030 0.000 0.000 0.779
C5 N1 #1 C1 #2 H13 1 10 1 5 0 68.387 0.037 0.000 0.000 0.779
C5 C4 #6 N3 #5 H3 1 3 10 28 0 175.466 0.055 -0.294 5.805 1.342
C5 C6 #9 N7 #11 C8 1 3 62 3 5 -1.685 0.003 0.000 3.600 0.000
C5 O9 #14 C8 #12 N7 1 6 3 62 5 3.486 0.013 0.000 3.600 0.000
C5 O9 #14 C8 #12 O8 1 6 3 7 0 -177.670 0.009 0.682 7.184 -0.935
C6 C5 #8 O9 #14 C8 3 1 6 3 5 -4.102 0.394 0.000 -0.200 0.400
C6 N7 #11 C8 #12 O8 3 62 3 7 0 -179.807 0.000 0.000 3.600 0.000
C6 N7 #11 C8 #12 O9 3 62 3 6 0 -1.043 0.001 0.000 3.600 0.000
O6 C6 #9 C5 #8 O9 7 3 1 6 0 -174.279 0.003 -0.395 0.730 -0.139
O6 C6 #9 N7 #11 C8 7 3 62 3 0 176.189 0.016 0.000 3.600 0.000
N7 C6 #9 C5 #8 O9 62 3 1 6 5 3.668 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.7736
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-72.019 3.171 17.692 -14.521 -74.192 -0.998
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #4 C1 #2 2.930 0.573 1.229 -0.656 -14.297 3.747 0.067
N3 #5 C1 #2 3.600 -0.041 0.200 -0.241 -10.035 3.914 0.070
C4 #6 C1 #2 3.692 -0.050 0.164 -0.215 11.366 3.961 0.068
C4 #6 O2 #4 3.409 -0.020 0.236 -0.256 -23.355 3.776 0.066
O4 #7 N1 #1 3.499 -0.058 0.150 -0.207 26.406 3.717 0.070
O4 #7 C2 #3 3.406 -0.019 0.238 -0.257 -28.347 3.776 0.066
C5 #8 O2 #4 3.516 -0.053 0.148 -0.202 -27.950 3.747 0.067
C6 #9 C1 #2 3.028 0.816 1.589 -0.773 7.018 3.961 0.068
C6 #9 C2 #3 3.373 0.119 0.520 -0.401 14.511 3.984 0.068
C6 #9 N3 #5 3.408 0.057 0.414 -0.357 -10.200 3.938 0.070
C6 #9 O4 #7 3.181 0.132 0.533 -0.401 -12.699 3.776 0.066
O6 #10 N1 #1 3.001 0.352 0.912 -0.560 30.714 3.717 0.070
O6 #10 C1 #2 3.428 -0.035 0.203 -0.238 -16.334 3.747 0.067
O6 #10 C2 #3 3.580 -0.057 0.129 -0.186 -35.979 3.776 0.066
O6 #10 N3 #5 3.643 -0.069 0.090 -0.159 25.116 3.717 0.070
O6 #10 C4 #6 3.065 0.300 0.809 -0.509 -25.931 3.776 0.066
O6 #10 O4 #7 3.683 -0.069 0.038 -0.108 28.901 3.493 0.076
N7 #11 N1 #1 3.391 0.148 0.584 -0.436 26.758 4.032 0.071
N7 #11 C1 #2 3.693 -0.032 0.221 -0.253 -14.911 4.053 0.069
N7 #11 C2 #3 4.485 -0.054 0.020 -0.074 -28.293 4.073 0.069
N7 #11 N3 #5 4.510 -0.051 0.016 -0.068 19.981 4.032 0.071
N7 #11 C4 #6 3.450 0.120 0.529 -0.409 -22.674 4.073 0.069
N7 #11 O4 #7 3.858 -0.064 0.071 -0.135 27.121 3.889 0.064
C8 #12 N1 #1 3.308 0.152 0.585 -0.433 -24.486 3.938 0.070
C8 #12 C1 #2 3.682 -0.048 0.170 -0.218 13.350 3.961 0.068
C8 #12 C2 #3 4.477 -0.048 0.015 -0.063 25.308 3.984 0.068
C8 #12 N3 #5 4.497 -0.046 0.012 -0.058 -17.893 3.938 0.070
C8 #12 C4 #6 3.399 0.094 0.474 -0.381 20.542 3.984 0.068
C8 #12 O4 #7 3.792 -0.066 0.062 -0.128 -24.633 3.776 0.066
C8 #12 O6 #10 3.343 0.008 0.298 -0.291 -20.922 3.776 0.066
O8 #13 C5 #8 3.376 -0.018 0.245 -0.263 -29.097 3.747 0.067
O8 #13 C6 #9 3.335 0.011 0.306 -0.295 -12.118 3.776 0.066
O9 #14 C1 #2 3.041 0.351 0.900 -0.549 -10.398 3.771 0.068
O9 #14 C2 #3 3.401 -0.010 0.267 -0.276 -21.415 3.799 0.067
O9 #14 N3 #5 3.433 -0.040 0.210 -0.250 15.067 3.742 0.071
O9 #14 O4 #7 3.111 0.015 0.359 -0.344 19.310 3.526 0.076
O9 #14 O6 #10 3.463 -0.076 0.096 -0.171 17.374 3.526 0.076
H11 #15 C2 #3 2.642 0.629 1.059 -0.430 0.000 3.633 0.027
H11 #15 O2 #4 2.617 0.225 0.538 -0.313 0.000 3.280 0.036
H11 #15 C5 #8 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028
H12 #16 C2 #3 3.321 -0.014 0.084 -0.099 0.000 3.633 0.027
H12 #16 C5 #8 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H12 #16 C6 #9 3.251 -0.004 0.110 -0.113 0.000 3.633 0.027
H12 #16 N7 #11 3.520 -0.020 0.060 -0.080 0.000 3.763 0.026
H12 #16 C8 #12 3.245 -0.003 0.112 -0.115 0.000 3.633 0.027
H12 #16 O9 #14 2.750 0.110 0.353 -0.242 0.000 3.325 0.035
H13 #17 C2 #3 2.994 0.093 0.286 -0.193 0.000 3.633 0.027
H13 #17 O2 #4 3.386 -0.035 0.024 -0.059 0.000 3.280 0.036
H13 #17 C5 #8 2.876 0.170 0.411 -0.241 0.000 3.599 0.028
H13 #17 C6 #9 2.820 0.265 0.549 -0.284 0.000 3.633 0.027
H13 #17 O6 #10 2.890 0.009 0.173 -0.165 0.000 3.280 0.036
H13 #17 N7 #11 3.537 -0.021 0.057 -0.078 0.000 3.763 0.026
H13 #17 C8 #12 3.899 -0.024 0.011 -0.035 0.000 3.633 0.027
H13 #17 O9 #14 3.573 -0.030 0.014 -0.044 0.000 3.325 0.035
H3 #18 C5 #8 3.323 -0.033 0.028 -0.060 19.181 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
8-CARBAMOYL-3-(2-CHLOROETHYL)-IMIDAZO(5,1-D)-1,2,3,5-TETRAZ 981051410
New Structure Name/Conformational Index: DEMBIG
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 5
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=N N2 #2 N=N N3 #3 NC=O C4 #4 CONN
N5 #5 NPYL C6 #6 C5A N7 #7 N5B C8 #8 C5B
C810 #9 C5A C31 #10 CR C32 #11 CR CL1 #12 CL
O4 #13 O=CN C81 #14 C=ON N82 #15 NC=O O82 #16 O=CN
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HNCO H7 #23 HNCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 3
N5 #5 39 C6 #6 63 N7 #7 66 C8 #8 64
C810 #9 63 C31 #10 1 C32 #11 1 CL1 #12 12
O4 #13 7 C81 #14 3 N82 #15 10 O82 #16 7
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 28 H7 #23 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
C810 #9 0.000 C31 #10 0.000 C32 #11 0.000 CL1 #12 0.000
O4 #13 0.000 C81 #14 0.000 N82 #15 0.000 O82 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.126 N2 #2 -0.062 N3 #3 -0.298 C4 #4 0.639
N5 #5 0.294 C6 #6 0.037 N7 #7 -0.565 C8 #8 0.141
C810 #9 -0.026 C31 #10 0.300 C32 #11 0.290 CL1 #12 -0.290
O4 #13 -0.570 C81 #14 0.716 N82 #15 -0.800 O82 #16 -0.570
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.150 H6 #22 0.370 H7 #23 0.370
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.79652
Bond Stretching 1.34718
Angle Bending 12.62999
Out-of-Plane Bending -0.02063
Stretch-Bend 0.96415
Bond Torsion
Rotatable Bonds -1.50981
Ring Bonds -0.45700
Total Torsion -1.96681
Nonbonded
vdW Repulsion 41.44526
vdW Attraction -23.72494
Net vdW 17.72032
Electrostatic -6.87767
RMS gradient = 3.57E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 9 9 0 1.252 1.243 0.009 0.045 7.256
N1 #1 C810 #9 9 63 1 1.350 1.345 0.005 0.013 6.824
N2 #2 N3 #3 9 10 0 1.377 1.347 0.030 0.266 4.480
N3 #3 C4 #4 10 3 0 1.383 1.369 0.014 0.082 5.829
N3 #3 C31 #10 10 1 0 1.458 1.436 0.022 0.157 4.664
C4 #4 N5 #5 3 39 1 1.379 1.375 0.004 0.007 5.978
C4 #4 O4 #13 3 7 0 1.222 1.222 0.000 0.000 12.950
N5 #5 C6 #6 39 63 0 1.366 1.364 0.002 0.002 6.301
N5 #5 C810 #9 39 63 0 1.366 1.364 0.002 0.002 6.301
C6 #6 N7 #7 63 66 0 1.313 1.313 0.000 0.000 8.326
C6 #6 H5 #21 63 5 0 1.083 1.080 0.003 0.004 5.531
N7 #7 C8 #8 66 64 0 1.390 1.369 0.021 0.136 4.456
C8 #8 C810 #9 64 63 0 1.387 1.377 0.010 0.051 7.118
C8 #8 C81 #14 64 3 1 1.464 1.431 0.033 0.395 5.288
C31 #10 C32 #11 1 1 0 1.527 1.508 0.019 0.112 4.258
C31 #10 H1 #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #10 H2 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C32 #11 CL1 #12 1 12 0 1.782 1.773 0.009 0.016 2.974
C32 #11 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C32 #11 H4 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C81 #14 N82 #15 3 10 0 1.369 1.369 0.000 0.000 5.829
C81 #14 O82 #16 3 7 0 1.227 1.222 0.005 0.025 12.950
N82 #15 H6 #22 10 28 0 1.010 1.015 -0.005 0.011 6.663
N82 #15 H7 #23 10 28 0 1.010 1.015 -0.005 0.012 6.663
TOTAL BOND STRAIN ENERGY = 1.3472
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C810 9 9 63 1 120.695 112.325 8.370 1.909 1.320
N1 N2 #2 N3 9 9 10 0 120.232 109.154 11.078 3.768 1.518
N2 N3 #3 C4 9 10 3 0 124.786 116.443 8.343 1.687 1.174
N2 N3 #3 C31 9 10 1 0 115.994 117.005 -1.011 0.026 1.132
C4 N3 #3 C31 3 10 1 0 119.201 119.600 -0.399 0.003 0.821
N3 C4 #4 N5 10 3 39 1 111.052 104.419 6.633 1.319 1.434
N3 C4 #4 O4 10 3 7 0 128.448 127.152 1.296 0.033 0.907
N5 C4 #4 O4 39 3 7 1 120.499 116.727 3.772 0.411 1.352
C4 N5 #5 C6 3 39 63 1 128.632 127.045 1.587 0.049 0.900
C4 N5 #5 C810 3 39 63 1 123.529 127.045 -3.516 0.250 0.900
C6 N5 #5 C810 63 39 63 0 107.840 109.599 -1.759 0.079 1.152
N5 C6 #6 N7 39 63 66 0 111.484 110.865 0.619 0.008 1.012
N5 C6 #6 H5 39 63 5 0 122.497 121.127 1.370 0.025 0.617
N7 C6 #6 H5 66 63 5 0 126.019 125.134 0.885 0.011 0.643
C6 N7 #7 C8 63 66 64 0 105.735 103.779 1.956 0.100 1.206
N7 C8 #8 C810 66 64 63 0 109.432 111.621 -2.189 0.111 1.038
N7 C8 #8 C81 66 64 3 1 122.699 121.821 0.878 0.016 0.949
C810 C8 #8 C81 63 64 3 1 127.869 124.890 2.979 0.158 0.828
N1 C810 #9 N5 9 63 39 1 119.702 121.741 -2.039 0.099 1.068
N1 C810 #9 C8 9 63 64 1 134.788 134.237 0.551 0.005 0.804
N5 C810 #9 C8 39 63 64 0 105.510 107.255 -1.745 0.055 0.813
N3 C31 #10 C32 10 1 1 0 113.496 109.960 3.536 0.281 1.050
N3 C31 #10 H1 10 1 5 0 107.460 107.646 -0.186 0.001 0.740
N3 C31 #10 H2 10 1 5 0 109.151 107.646 1.505 0.036 0.740
C32 C31 #10 H1 1 1 5 0 108.525 110.549 -2.024 0.058 0.636
C32 C31 #10 H2 1 1 5 0 110.839 110.549 0.290 0.001 0.636
H1 C31 #10 H2 5 1 5 0 107.117 108.836 -1.719 0.034 0.516
C31 C32 #11 CL1 1 1 12 0 111.644 108.679 2.965 0.199 1.056
C31 C32 #11 H3 1 1 5 0 110.097 110.549 -0.452 0.003 0.636
C31 C32 #11 H4 1 1 5 0 111.874 110.549 1.325 0.024 0.636
CL1 C32 #11 H3 12 1 5 0 107.209 108.162 -0.953 0.014 0.698
CL1 C32 #11 H4 12 1 5 0 107.480 108.162 -0.682 0.007 0.698
H3 C32 #11 H4 5 1 5 0 108.353 108.836 -0.483 0.003 0.516
C8 C81 #14 N82 64 3 10 1 116.533 113.233 3.300 0.256 1.098
C8 C81 #14 O82 64 3 7 1 123.973 124.133 -0.160 0.001 1.071
N82 C81 #14 O82 10 3 7 0 119.494 127.152 -7.658 1.229 0.907
C81 N82 #15 H6 3 10 28 0 117.203 120.277 -3.074 0.122 0.575
C81 N82 #15 H7 3 10 28 0 123.269 120.277 2.992 0.110 0.575
H6 N82 #15 H7 28 10 28 0 119.379 115.630 3.749 0.131 0.435
TOTAL ANGLE STRAIN ENERGY = 12.6300
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C810 9 9 63 2 120.695 8.370 0.009 0.059 0.300
C810 N1 #1 N2 63 9 9 2 120.695 8.370 0.005 0.033 0.300
N1 N2 #2 N3 9 9 10 0 120.232 11.078 0.009 0.078 0.300
N3 N2 #2 N1 10 9 9 0 120.232 11.078 0.030 0.247 0.300
N2 N3 #3 C4 9 10 3 0 124.786 8.343 0.030 0.186 0.300
C4 N3 #3 N2 3 10 9 0 124.786 8.343 0.014 0.089 0.300
N2 N3 #3 C31 9 10 1 0 115.994 -1.011 0.030 -0.023 0.300
C31 N3 #3 N2 1 10 9 0 115.994 -1.011 0.022 -0.017 0.300
C4 N3 #3 C31 3 10 1 0 119.201 -0.399 0.014 -0.005 0.340
C31 N3 #3 C4 1 10 3 0 119.201 -0.399 0.022 0.000 -0.021
N3 C4 #4 N5 10 3 39 2 111.052 6.633 0.014 0.071 0.300
N5 C4 #4 N3 39 3 10 2 111.052 6.633 0.004 0.020 0.300
N3 C4 #4 O4 10 3 7 0 128.448 1.296 0.014 0.016 0.353
O4 C4 #4 N3 7 3 10 0 128.448 1.296 0.000 0.001 0.771
N5 C4 #4 O4 39 3 7 2 120.499 3.772 0.004 0.012 0.300
O4 C4 #4 N5 7 3 39 2 120.499 3.772 0.000 0.001 0.300
C4 N5 #5 C6 3 39 63 1 128.632 1.587 0.004 0.005 0.300
C6 N5 #5 C4 63 39 3 1 128.632 1.587 0.002 0.003 0.300
C4 N5 #5 C810 3 39 63 1 123.529 -3.516 0.004 -0.011 0.300
C810 N5 #5 C4 63 39 3 1 123.529 -3.516 0.002 -0.005 0.300
C6 N5 #5 C810 63 39 63 0 107.840 -1.759 0.002 -0.004 0.469
C810 N5 #5 C6 63 39 63 0 107.840 -1.759 0.002 -0.004 0.469
N5 C6 #6 N7 39 63 66 0 111.484 0.619 0.002 0.001 0.436
N7 C6 #6 N5 66 63 39 0 111.484 0.619 0.000 0.000 0.525
N5 C6 #6 H5 39 63 5 0 122.497 1.370 0.002 0.005 0.654
H5 C6 #6 N5 5 63 39 0 122.497 1.370 0.003 0.000 0.009
N7 C6 #6 H5 66 63 5 0 126.019 0.885 0.000 0.000 0.464
H5 C6 #6 N7 5 63 66 0 126.019 0.885 0.003 0.001 0.110
C6 N7 #7 C8 63 66 64 0 105.735 1.956 0.000 0.000 0.213
C8 N7 #7 C6 64 66 63 0 105.735 1.956 0.021 -0.018 -0.173
N7 C8 #8 C810 66 64 63 0 109.432 -2.189 0.021 -0.009 0.078
C810 C8 #8 N7 63 64 66 0 109.432 -2.189 0.010 -0.009 0.171
N7 C8 #8 C81 66 64 3 1 122.699 0.878 0.021 0.014 0.300
C81 C8 #8 N7 3 64 66 1 122.699 0.878 0.033 0.022 0.300
C810 C8 #8 C81 63 64 3 1 127.869 2.979 0.010 0.023 0.300
C81 C8 #8 C810 3 64 63 1 127.869 2.979 0.033 0.075 0.300
N1 C810 #9 N5 9 63 39 1 119.702 -2.039 0.005 -0.008 0.300
N5 C810 #9 N1 39 63 9 1 119.702 -2.039 0.002 -0.003 0.300
N1 C810 #9 C8 9 63 64 1 134.788 0.551 0.005 0.002 0.300
C8 C810 #9 N1 64 63 9 1 134.788 0.551 0.010 0.004 0.300
N5 C810 #9 C8 39 63 64 0 105.510 -1.745 0.002 -0.004 0.422
C8 C810 #9 N5 64 63 39 0 105.510 -1.745 0.010 -0.018 0.409
N3 C31 #10 C32 10 1 1 0 113.496 3.536 0.022 0.066 0.338
C32 C31 #10 N3 1 1 10 0 113.496 3.536 0.019 0.032 0.187
N3 C31 #10 H1 10 1 5 0 107.460 -0.186 0.022 -0.003 0.261
H1 C31 #10 N3 5 1 10 0 107.460 -0.186 0.004 0.000 0.043
N3 C31 #10 H2 10 1 5 0 109.151 1.505 0.022 0.022 0.261
H2 C31 #10 N3 5 1 10 0 109.151 1.505 0.004 0.001 0.043
C32 C31 #10 H1 1 1 5 0 108.525 -2.024 0.019 -0.022 0.227
H1 C31 #10 C32 5 1 1 0 108.525 -2.024 0.004 -0.001 0.070
C32 C31 #10 H2 1 1 5 0 110.839 0.290 0.019 0.003 0.227
H2 C31 #10 C32 5 1 1 0 110.839 0.290 0.004 0.000 0.070
H1 C31 #10 H2 5 1 5 0 107.117 -1.719 0.004 -0.002 0.115
H2 C31 #10 H1 5 1 5 0 107.117 -1.719 0.004 -0.002 0.115
C31 C32 #11 CL1 1 1 12 0 111.644 2.965 0.019 0.026 0.176
CL1 C32 #11 C31 12 1 1 0 111.644 2.965 0.009 0.025 0.386
C31 C32 #11 H3 1 1 5 0 110.097 -0.452 0.019 -0.005 0.227
H3 C32 #11 C31 5 1 1 0 110.097 -0.452 0.001 0.000 0.070
C31 C32 #11 H4 1 1 5 0 111.874 1.325 0.019 0.015 0.227
H4 C32 #11 C31 5 1 1 0 111.874 1.325 0.001 0.000 0.070
CL1 C32 #11 H3 12 1 5 0 107.209 -0.953 0.009 -0.008 0.380
H3 C32 #11 CL1 5 1 12 0 107.209 -0.953 0.001 0.000 -0.018
CL1 C32 #11 H4 12 1 5 0 107.480 -0.682 0.009 -0.006 0.380
H4 C32 #11 CL1 5 1 12 0 107.480 -0.682 0.001 0.000 -0.018
H3 C32 #11 H4 5 1 5 0 108.353 -0.483 0.001 0.000 0.115
H4 C32 #11 H3 5 1 5 0 108.353 -0.483 0.001 0.000 0.115
C8 C81 #14 N82 64 3 10 2 116.533 3.300 0.033 0.083 0.300
N82 C81 #14 C8 10 3 64 2 116.533 3.300 0.000 0.000 0.300
C8 C81 #14 O82 64 3 7 2 123.973 -0.160 0.033 -0.004 0.300
O82 C81 #14 C8 7 3 64 2 123.973 -0.160 0.005 -0.001 0.300
N82 C81 #14 O82 10 3 7 0 119.494 -7.658 0.000 -0.001 0.353
O82 C81 #14 N82 7 3 10 0 119.494 -7.658 0.005 -0.078 0.771
C81 N82 #15 H6 3 10 28 0 117.203 -3.074 0.000 0.000 0.137
H6 N82 #15 C81 28 10 3 0 117.203 -3.074 -0.005 0.002 0.066
C81 N82 #15 H7 3 10 28 0 123.269 2.992 0.000 0.000 0.137
H7 N82 #15 C81 28 10 3 0 123.269 2.992 -0.005 -0.002 0.066
H6 N82 #15 H7 28 10 28 0 119.379 3.749 -0.005 -0.004 0.081
H7 N82 #15 H6 28 10 28 0 119.379 3.749 -0.005 -0.004 0.081
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9641
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N3 C4 C31 #10 9 10 3 1 -1.431 -0.001 -0.020
N2 N3 C31 C4 #4 9 10 1 3 1.307 -0.001 -0.020
C4 N3 C31 N2 #2 3 10 1 9 -1.346 -0.001 -0.020
N3 C4 N5 O4 #13 10 3 39 7 -0.094 0.000 0.113
N3 C4 O4 N5 #5 10 3 7 39 0.113 0.000 0.113
N5 C4 O4 N3 #3 39 3 7 10 -0.102 0.000 0.113
C4 N5 C6 C810 #9 3 39 63 63 0.000 0.000 0.020
C4 N5 C810 C6 #6 3 39 63 63 0.000 0.000 0.020
C6 N5 C810 C4 #4 63 39 63 3 0.000 0.000 0.020
N5 C6 N7 H5 #21 39 63 66 5 0.000 0.000 0.068
N5 C6 H5 N7 #7 39 63 5 66 0.000 0.000 0.068
N7 C6 H5 N5 #5 66 63 5 39 0.000 0.000 0.068
N7 C8 C810 C81 #14 66 64 63 3 0.000 0.000 0.040
N7 C8 C81 C810 #9 66 64 3 63 0.000 0.000 0.040
C810 C8 C81 N7 #7 63 64 3 66 0.000 0.000 0.040
N1 C810 N5 C8 #8 9 63 39 64 0.000 0.000 0.050
N1 C810 C8 N5 #5 9 63 64 39 0.000 0.000 0.050
N5 C810 C8 N1 #1 39 63 64 9 0.000 0.000 0.050
C8 C81 N82 O82 #16 64 3 10 7 -0.117 0.000 0.116
C8 C81 O82 N82 #15 64 3 7 10 0.126 0.000 0.116
N82 C81 O82 C8 #8 10 3 7 64 -0.120 0.000 0.116
C81 N82 H6 H7 #23 3 10 28 28 3.731 -0.006 -0.019
C81 N82 H7 H6 #22 3 10 28 28 -3.969 -0.007 -0.019
H6 N82 H7 C81 #14 28 10 28 3 3.808 -0.006 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0206
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C4 9 9 10 3 0 0.770 0.001 0.000 6.000 0.000
N1 N2 #2 N3 #3 C31 9 9 10 1 0 179.178 0.001 0.000 6.000 0.000
N1 C810 #9 N5 #5 C4 9 63 39 3 0 0.043 0.000 0.000 4.000 0.000
N1 C810 #9 N5 #5 C6 9 63 39 63 0 -179.950 0.000 0.000 4.000 0.000
N1 C810 #9 C8 #8 N7 9 63 64 66 0 -179.955 0.000 0.000 7.000 0.000
N1 C810 #9 C8 #8 C81 9 63 64 3 0 0.011 0.000 0.000 7.000 0.000
N2 N1 #1 C810 #9 N5 9 9 63 39 1 -0.044 0.000 0.000 1.800 0.000
N2 N1 #1 C810 #9 C8 9 9 63 64 1 -179.979 0.000 0.000 1.800 0.000
N2 N3 #3 C4 #4 N5 9 10 3 39 2 -0.711 0.001 0.000 6.000 0.000
N2 N3 #3 C4 #4 O4 9 10 3 7 0 179.168 0.001 0.000 6.000 0.000
N2 N3 #3 C31 #10 C32 9 10 1 1 0 -104.638 0.254 0.000 0.000 0.300
N2 N3 #3 C31 #10 H1 9 10 1 5 0 135.368 0.254 0.000 0.000 0.300
N2 N3 #3 C31 #10 H2 9 10 1 5 0 19.529 0.228 0.000 0.000 0.300
N3 N2 #2 N1 #1 C810 10 9 9 63 0 -0.335 0.000 0.000 12.000 0.000
N3 C4 #4 N5 #5 C6 10 3 39 63 1 -179.698 0.000 0.000 5.500 0.000
N3 C4 #4 N5 #5 C810 10 3 39 63 1 0.310 0.000 0.000 5.500 0.000
N3 C31 #10 C32 #11 CL1 10 1 1 12 0 66.029 0.007 0.000 0.000 0.300
N3 C31 #10 C32 #11 H3 10 1 1 5 0 -175.015 0.007 0.000 0.000 0.427
N3 C31 #10 C32 #11 H4 10 1 1 5 0 -54.472 0.009 0.000 0.000 0.427
C4 N3 #3 C31 #10 C32 3 10 1 1 0 73.865 0.104 -1.027 0.694 0.948
C4 N3 #3 C31 #10 H1 3 10 1 5 0 -46.129 -1.066 -2.099 1.363 0.021
C4 N3 #3 C31 #10 H2 3 10 1 5 0 -161.968 0.083 -2.099 1.363 0.021
C4 N5 #5 C6 #6 N7 3 39 63 66 0 179.893 0.000 0.000 4.000 0.000
C4 N5 #5 C6 #6 H5 3 39 63 5 0 -0.056 0.000 0.000 4.000 0.000
C4 N5 #5 C810 #9 C8 3 39 63 64 0 179.995 0.000 0.000 4.000 0.000
N5 C4 #4 N3 #3 C31 39 3 10 1 2 -179.072 0.002 0.000 6.000 0.000
N5 C6 #6 N7 #7 C8 39 63 66 64 0 0.175 0.000 0.000 7.000 0.000
N5 C810 #9 C8 #8 N7 39 63 64 66 0 0.104 0.000 0.000 7.000 0.000
N5 C810 #9 C8 #8 C81 39 63 64 3 0 -179.931 0.000 0.000 7.000 0.000
C6 N5 #5 C4 #4 O4 63 39 3 7 1 0.412 0.000 0.000 5.500 0.000
C6 N5 #5 C810 #9 C8 63 39 63 64 0 0.002 0.000 0.000 4.000 0.000
C6 N7 #7 C8 #8 C810 63 66 64 63 0 -0.172 0.000 0.000 7.000 0.000
C6 N7 #7 C8 #8 C81 63 66 64 3 0 179.861 0.000 0.000 7.000 0.000
N7 C6 #6 N5 #5 C810 66 63 39 63 0 -0.115 0.000 0.000 4.000 0.000
N7 C8 #8 C81 #14 N82 66 64 3 10 1 -178.657 0.001 0.000 2.500 0.000
N7 C8 #8 C81 #14 O82 66 64 3 7 1 1.202 0.001 0.000 2.500 0.000
C8 N7 #7 C6 #6 H5 64 66 63 5 0 -179.879 0.000 0.000 7.000 0.000
C8 C81 #14 N82 #15 H6 64 3 10 28 2 178.140 0.006 0.000 6.000 0.000
C8 C81 #14 N82 #15 H7 64 3 10 28 2 2.604 0.012 0.000 6.000 0.000
C810 N5 #5 C4 #4 O4 63 39 3 7 1 -179.580 0.000 0.000 5.500 0.000
C810 N5 #5 C6 #6 H5 63 39 63 5 0 179.937 0.000 0.000 4.000 0.000
C810 C8 #8 C81 #14 N82 63 64 3 10 1 1.382 0.001 0.000 2.500 0.000
C810 C8 #8 C81 #14 O82 63 64 3 7 1 -178.759 0.001 0.000 2.500 0.000
C31 N3 #3 C4 #4 O4 1 10 3 7 0 0.808 -0.465 -0.319 6.294 -0.147
CL1 C32 #11 C31 #10 H1 12 1 1 5 0 -174.583 0.004 0.678 -0.602 0.398
CL1 C32 #11 C31 #10 H2 12 1 1 5 0 -57.217 0.099 0.678 -0.602 0.398
O82 C81 #14 N82 #15 H6 7 3 10 28 0 -1.725 0.986 1.435 4.975 -0.454
O82 C81 #14 N82 #15 H7 7 3 10 28 0 -177.262 0.010 1.435 4.975 -0.454
H1 C31 #10 C32 #11 H3 5 1 1 5 0 -55.628 -0.718 0.284 -1.386 0.314
H1 C31 #10 C32 #11 H4 5 1 1 5 0 64.916 -0.930 0.284 -1.386 0.314
H2 C31 #10 C32 #11 H3 5 1 1 5 0 61.739 -0.865 0.284 -1.386 0.314
H2 C31 #10 C32 #11 H4 5 1 1 5 0 -177.718 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.9668
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.333 17.720 41.445 -23.725 -6.878 -1.510
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.797 1.819 2.987 -1.168 -7.044 3.892 0.069
N5 #5 N2 #2 2.669 3.139 4.766 -1.627 -1.671 3.892 0.071
C6 #6 N1 #1 3.484 0.048 0.382 -0.334 -0.324 4.015 0.066
C6 #6 N2 #2 4.007 -0.066 0.068 -0.134 -0.185 4.015 0.066
C6 #6 N3 #3 3.607 0.000 0.291 -0.291 -0.741 4.055 0.068
N7 #7 N1 #1 3.605 -0.069 0.103 -0.172 4.854 3.709 0.071
N7 #7 C4 #4 3.553 -0.048 0.168 -0.215 -24.972 3.823 0.067
C8 #8 N2 #2 3.613 -0.016 0.248 -0.264 -0.595 4.015 0.066
C8 #8 N3 #3 3.992 -0.068 0.083 -0.150 -3.458 4.055 0.068
C8 #8 C4 #4 3.525 0.068 0.423 -0.355 6.286 4.095 0.067
C810 #9 N3 #3 2.635 5.043 7.221 -2.178 0.708 4.055 0.068
C31 #10 N1 #1 3.568 -0.044 0.191 -0.234 -2.603 3.867 0.069
C31 #10 N5 #5 3.641 -0.041 0.201 -0.242 5.957 3.961 0.070
C31 #10 C810 #9 4.090 -0.066 0.064 -0.130 -0.616 4.075 0.067
C32 #11 N1 #1 4.471 -0.043 0.010 -0.053 -2.684 3.867 0.069
C32 #11 N2 #2 3.391 0.026 0.352 -0.326 -1.301 3.867 0.069
C32 #11 C4 #4 3.162 0.418 1.003 -0.585 14.369 3.961 0.068
C32 #11 N5 #5 4.360 -0.054 0.020 -0.074 6.424 3.961 0.070
CL1 #12 N1 #1 4.413 -0.100 0.033 -0.133 2.719 3.952 0.137
CL1 #12 N2 #2 3.484 0.031 0.654 -0.624 1.689 3.952 0.137
CL1 #12 N3 #3 3.222 0.719 1.846 -1.127 6.580 3.995 0.139
CL1 #12 C4 #4 4.073 -0.136 0.122 -0.258 -14.924 4.038 0.136
CL1 #12 N5 #5 4.910 -0.067 0.011 -0.078 -5.712 4.038 0.141
O4 #13 N1 #1 4.018 -0.056 0.021 -0.077 5.862 3.655 0.072
O4 #13 N2 #2 3.597 -0.071 0.088 -0.159 2.414 3.655 0.072
O4 #13 C6 #6 2.852 1.368 2.313 -0.945 -1.785 3.916 0.061
O4 #13 N7 #7 4.124 -0.045 0.011 -0.056 25.634 3.559 0.074
O4 #13 C8 #8 4.438 -0.042 0.012 -0.053 -5.955 3.916 0.061
O4 #13 C810 #9 3.520 -0.014 0.230 -0.244 1.018 3.916 0.061
O4 #13 C31 #10 2.872 0.770 1.515 -0.746 -14.580 3.747 0.067
O4 #13 C32 #11 3.291 0.022 0.332 -0.310 -16.430 3.747 0.067
O4 #13 CL1 #12 4.531 -0.072 0.015 -0.087 11.984 3.845 0.128
C81 #14 N1 #1 3.243 0.182 0.634 -0.451 -6.823 3.892 0.069
C81 #14 N2 #2 4.480 -0.044 0.011 -0.055 -3.254 3.892 0.069
C81 #14 N5 #5 3.625 -0.031 0.228 -0.259 14.275 3.984 0.070
C81 #14 C6 #6 3.559 0.044 0.377 -0.333 1.803 4.095 0.067
N82 #15 N1 #1 3.009 0.603 1.304 -0.701 10.943 3.841 0.072
N82 #15 N2 #2 4.234 -0.056 0.020 -0.076 3.845 3.841 0.072
N82 #15 N5 #5 4.241 -0.061 0.028 -0.089 -18.215 3.938 0.072
N82 #15 C6 #6 4.552 -0.049 0.015 -0.064 -2.107 4.055 0.068
N82 #15 N7 #7 3.705 -0.070 0.087 -0.157 29.997 3.767 0.070
N82 #15 C810 #9 2.930 1.676 2.785 -1.109 1.711 4.055 0.068
O82 #16 C6 #6 4.164 -0.054 0.028 -0.081 -1.640 3.916 0.061
O82 #16 N7 #7 2.905 0.303 0.853 -0.551 27.156 3.559 0.074
O82 #16 C810 #9 3.671 -0.048 0.138 -0.186 0.977 3.916 0.061
H1 #17 N2 #2 3.191 -0.016 0.095 -0.112 0.000 3.489 0.031
H1 #17 C4 #4 2.620 0.696 1.150 -0.455 0.000 3.633 0.027
H1 #17 N5 #5 3.915 -0.024 0.011 -0.035 0.000 3.633 0.028
H1 #17 CL1 #12 3.697 -0.053 0.055 -0.108 0.000 3.713 0.053
H1 #17 O4 #13 2.672 0.155 0.429 -0.274 0.000 3.280 0.036
H2 #18 N1 #1 3.705 -0.028 0.014 -0.042 0.000 3.489 0.031
H2 #18 N2 #2 2.460 1.019 1.615 -0.596 0.000 3.489 0.031
H2 #18 C4 #4 3.335 -0.016 0.080 -0.096 0.000 3.633 0.027
H2 #18 CL1 #12 2.930 0.392 0.881 -0.488 0.000 3.713 0.053
H3 #19 N3 #3 3.428 -0.028 0.048 -0.076 0.000 3.563 0.030
H3 #19 H1 #17 2.450 0.072 0.222 -0.151 0.000 2.970 0.022
H3 #19 H2 #18 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H4 #20 N3 #3 2.752 0.309 0.626 -0.317 0.000 3.563 0.030
H4 #20 C4 #4 2.916 0.155 0.384 -0.229 0.000 3.633 0.027
H4 #20 O4 #13 2.742 0.089 0.321 -0.232 0.000 3.280 0.036
H4 #20 H1 #17 2.536 0.029 0.150 -0.121 0.000 2.970 0.022
H4 #20 H2 #18 3.093 -0.020 0.013 -0.033 0.000 2.970 0.022
H5 #21 C4 #4 2.814 0.274 0.561 -0.288 8.336 3.633 0.027
H5 #21 C8 #8 3.212 0.043 0.188 -0.145 1.617 3.793 0.025
H5 #21 C810 #9 3.241 0.033 0.169 -0.137 -0.291 3.793 0.025
H5 #21 O4 #13 2.709 0.117 0.367 -0.251 -10.290 3.280 0.036
H6 #22 C8 #8 3.325 -0.031 0.042 -0.073 3.856 3.403 0.031
H6 #22 O82 #16 2.441 -0.019 0.019 -0.038 -21.083 2.443 0.019
H7 #23 N1 #1 2.275 0.001 0.077 -0.076 -6.660 2.561 0.018
H7 #23 C8 #8 2.620 0.341 0.683 -0.341 4.874 3.403 0.031
H7 #23 C810 #9 2.621 0.340 0.680 -0.341 -1.178 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,4,9-TRIAZAPHENOXATHIIN (AT 163 DEG.K) 981051410
New Structure Name/Conformational Index: DEPKEO
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON O OR S 8
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S10 #1 S C101 #2 CB N1 #3 NPYD C2 #4 CB
C3 #5 CB N4 #6 NPYD C41 #7 CB O5 #8 OC=C
C51 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB
N9 #13 NPYD C91 #14 CB H2 #15 HC H3 #16 HC
H6 #17 HC H7 #18 HC H8 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S10 #1 15 C101 #2 37 N1 #3 38 C2 #4 37
C3 #5 37 N4 #6 38 C41 #7 37 O5 #8 6
C51 #9 37 C6 #10 37 C7 #11 37 C8 #12 37
N9 #13 38 C91 #14 37 H2 #15 5 H3 #16 5
H6 #17 5 H7 #18 5 H8 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S10 #1 0.000 C101 #2 0.000 N1 #3 0.000 C2 #4 0.000
C3 #5 0.000 N4 #6 0.000 C41 #7 0.000 O5 #8 0.000
C51 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
N9 #13 0.000 C91 #14 0.000 H2 #15 0.000 H3 #16 0.000
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S10 #1 -0.203 C101 #2 0.411 N1 #3 -0.620 C2 #4 0.160
C3 #5 0.160 N4 #6 -0.620 C41 #7 0.393 O5 #8 -0.165
C51 #9 0.083 C6 #10 -0.150 C7 #11 -0.150 C8 #12 0.160
N9 #13 -0.620 C91 #14 0.411 H2 #15 0.150 H3 #16 0.150
H6 #17 0.150 H7 #18 0.150 H8 #19 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 96.11091
Bond Stretching 1.87289
Angle Bending 11.13878
Out-of-Plane Bending 0.00000
Stretch-Bend 0.54140
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 51.72858
vdW Attraction -22.32004
Net vdW 29.40854
Electrostatic 53.14929
RMS gradient = 3.04E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S10 #1 C101 #2 15 37 0 1.762 1.765 -0.003 0.002 3.565
S10 #1 C91 #14 15 37 0 1.765 1.765 0.000 0.000 3.565
C101 #2 N1 #3 37 38 0 1.362 1.333 0.029 0.327 5.737
C101 #2 C41 #7 37 37 0 1.394 1.374 0.020 0.149 5.573
N1 #3 C2 #4 38 37 0 1.350 1.333 0.017 0.120 5.737
C2 #4 C3 #5 37 37 0 1.380 1.374 0.006 0.015 5.573
C2 #4 H2 #15 37 5 0 1.084 1.084 0.000 0.000 5.306
C3 #5 N4 #6 37 38 0 1.350 1.333 0.017 0.120 5.737
C3 #5 H3 #16 37 5 0 1.084 1.084 0.000 0.000 5.306
N4 #6 C41 #7 38 37 0 1.361 1.333 0.028 0.297 5.737
C41 #7 O5 #8 37 6 0 1.369 1.376 -0.007 0.022 5.614
O5 #8 C51 #9 6 37 0 1.367 1.376 -0.009 0.033 5.614
C51 #9 C6 #10 37 37 0 1.398 1.374 0.024 0.213 5.573
C51 #9 C91 #14 37 37 0 1.389 1.374 0.015 0.084 5.573
C6 #10 C7 #11 37 37 0 1.390 1.374 0.016 0.101 5.573
C6 #10 H6 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #11 C8 #12 37 37 0 1.381 1.374 0.007 0.022 5.573
C7 #11 H7 #18 37 5 0 1.084 1.084 0.000 0.000 5.306
C8 #12 N9 #13 37 38 0 1.350 1.333 0.017 0.113 5.737
C8 #12 H8 #19 37 5 0 1.087 1.084 0.003 0.002 5.306
N9 #13 C91 #14 38 37 0 1.358 1.333 0.025 0.248 5.737
TOTAL BOND STRAIN ENERGY = 1.8729
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C101 S10 #1 C91 37 15 37 0 100.391 98.802 1.589 0.071 1.295
S10 C101 #2 N1 15 37 38 0 115.182 119.421 -4.239 0.416 1.027
S10 C101 #2 C41 15 37 37 0 123.499 121.037 2.462 0.099 0.755
N1 C101 #2 C41 38 37 37 0 121.318 126.139 -4.821 0.314 0.596
C101 N1 #3 C2 37 38 37 0 116.370 115.406 0.964 0.022 1.085
N1 C2 #4 C3 38 37 37 0 122.163 126.139 -3.976 0.212 0.596
N1 C2 #4 H2 38 37 5 0 116.096 115.588 0.508 0.004 0.693
C3 C2 #4 H2 37 37 5 0 121.741 120.571 1.170 0.017 0.563
C2 C3 #5 N4 37 37 38 0 122.185 126.139 -3.954 0.210 0.596
C2 C3 #5 H3 37 37 5 0 121.683 120.571 1.112 0.015 0.563
N4 C3 #5 H3 38 37 5 0 116.132 115.588 0.544 0.004 0.693
C3 N4 #6 C41 37 38 37 0 116.177 115.406 0.771 0.014 1.085
C101 C41 #7 N4 37 37 38 0 121.787 126.139 -4.352 0.255 0.596
C101 C41 #7 O5 37 37 6 0 125.596 116.495 9.101 1.646 0.968
N4 C41 #7 O5 38 37 6 0 112.617 115.886 -3.269 0.317 1.324
C41 O5 #8 C51 37 6 37 0 121.090 108.967 12.123 4.312 1.462
O5 C51 #9 C6 6 37 37 0 114.977 116.495 -1.518 0.049 0.968
O5 C51 #9 C91 6 37 37 0 126.849 116.495 10.354 2.110 0.968
C6 C51 #9 C91 37 37 37 0 118.174 119.977 -1.803 0.048 0.669
C51 C6 #10 C7 37 37 37 0 119.987 119.977 0.010 0.000 0.669
C51 C6 #10 H6 37 37 5 0 120.075 120.571 -0.496 0.003 0.563
C7 C6 #10 H6 37 37 5 0 119.938 120.571 -0.633 0.005 0.563
C6 C7 #11 C8 37 37 37 0 117.922 119.977 -2.055 0.063 0.669
C6 C7 #11 H7 37 37 5 0 121.204 120.571 0.633 0.005 0.563
C8 C7 #11 H7 37 37 5 0 120.874 120.571 0.303 0.001 0.563
C7 C8 #12 N9 37 37 38 0 123.537 126.139 -2.602 0.090 0.596
C7 C8 #12 H8 37 37 5 0 121.211 120.571 0.640 0.005 0.563
N9 C8 #12 H8 38 37 5 0 115.252 115.588 -0.336 0.002 0.693
C8 N9 #13 C91 37 38 37 0 117.860 115.406 2.454 0.141 1.085
S10 C91 #14 C51 15 37 37 0 122.575 121.037 1.538 0.039 0.755
S10 C91 #14 N9 15 37 38 0 114.904 119.421 -4.517 0.474 1.027
C51 C91 #14 N9 37 37 38 0 122.521 126.139 -3.618 0.175 0.596
TOTAL ANGLE STRAIN ENERGY = 11.1388
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C101 S10 #1 C91 37 15 37 0 100.391 1.589 -0.003 -0.003 0.300
C91 S10 #1 C101 37 15 37 0 100.391 1.589 0.000 0.000 0.300
S10 C101 #2 N1 15 37 38 0 115.182 -4.239 -0.003 0.013 0.500
N1 C101 #2 S10 38 37 15 0 115.182 -4.239 0.029 -0.093 0.300
S10 C101 #2 C41 15 37 37 0 123.499 2.462 -0.003 -0.010 0.650
C41 C101 #2 S10 37 37 15 0 123.499 2.462 0.020 0.032 0.259
N1 C101 #2 C41 38 37 37 0 121.318 -4.821 0.029 0.164 -0.466
C41 C101 #2 N1 37 37 38 0 121.318 -4.821 0.020 0.101 -0.424
C101 N1 #3 C2 37 38 37 0 116.370 0.964 0.029 -0.024 -0.342
C2 N1 #3 C101 37 38 37 0 116.370 0.964 0.017 -0.014 -0.342
N1 C2 #4 C3 38 37 37 0 122.163 -3.976 0.017 0.081 -0.466
C3 C2 #4 N1 37 37 38 0 122.163 -3.976 0.006 0.026 -0.424
N1 C2 #4 H2 38 37 5 0 116.096 0.508 0.017 0.009 0.389
H2 C2 #4 N1 5 37 38 0 116.096 0.508 0.000 0.000 0.267
C3 C2 #4 H2 37 37 5 0 121.741 1.170 0.006 0.005 0.250
H2 C2 #4 C3 5 37 37 0 121.741 1.170 0.000 0.000 0.279
C2 C3 #5 N4 37 37 38 0 122.185 -3.954 0.006 0.026 -0.424
N4 C3 #5 C2 38 37 37 0 122.185 -3.954 0.017 0.080 -0.466
C2 C3 #5 H3 37 37 5 0 121.683 1.112 0.006 0.004 0.250
H3 C3 #5 C2 5 37 37 0 121.683 1.112 0.000 0.000 0.279
N4 C3 #5 H3 38 37 5 0 116.132 0.544 0.017 0.009 0.389
H3 C3 #5 N4 5 37 38 0 116.132 0.544 0.000 0.000 0.267
C3 N4 #6 C41 37 38 37 0 116.177 0.771 0.017 -0.012 -0.342
C41 N4 #6 C3 37 38 37 0 116.177 0.771 0.028 -0.018 -0.342
C101 C41 #7 N4 37 37 38 0 121.787 -4.352 0.020 0.091 -0.424
N4 C41 #7 C101 38 37 37 0 121.787 -4.352 0.028 0.140 -0.466
C101 C41 #7 O5 37 37 6 0 125.596 9.101 0.020 0.152 0.339
O5 C41 #7 C101 6 37 37 0 125.596 9.101 -0.007 -0.139 0.830
N4 C41 #7 O5 38 37 6 0 112.617 -3.269 0.028 -0.068 0.300
O5 C41 #7 N4 6 37 38 0 112.617 -3.269 -0.007 0.018 0.300
C41 O5 #8 C51 37 6 37 0 121.090 12.123 -0.007 -0.067 0.300
C51 O5 #8 C41 37 6 37 0 121.090 12.123 -0.009 -0.082 0.300
O5 C51 #9 C6 6 37 37 0 114.977 -1.518 -0.009 0.028 0.830
C6 C51 #9 O5 37 37 6 0 114.977 -1.518 0.024 -0.030 0.339
O5 C51 #9 C91 6 37 37 0 126.849 10.354 -0.009 -0.194 0.830
C91 C51 #9 O5 37 37 6 0 126.849 10.354 0.015 0.129 0.339
C6 C51 #9 C91 37 37 37 0 118.174 -1.803 0.024 0.044 -0.411
C91 C51 #9 C6 37 37 37 0 118.174 -1.803 0.015 0.027 -0.411
C51 C6 #10 C7 37 37 37 0 119.987 0.010 0.024 0.000 -0.411
C7 C6 #10 C51 37 37 37 0 119.987 0.010 0.016 0.000 -0.411
C51 C6 #10 H6 37 37 5 0 120.075 -0.496 0.024 -0.007 0.250
H6 C6 #10 C51 5 37 37 0 120.075 -0.496 0.003 -0.001 0.279
C7 C6 #10 H6 37 37 5 0 119.938 -0.633 0.016 -0.006 0.250
H6 C6 #10 C7 5 37 37 0 119.938 -0.633 0.003 -0.001 0.279
C6 C7 #11 C8 37 37 37 0 117.922 -2.055 0.016 0.034 -0.411
C8 C7 #11 C6 37 37 37 0 117.922 -2.055 0.007 0.016 -0.411
C6 C7 #11 H7 37 37 5 0 121.204 0.633 0.016 0.006 0.250
H7 C7 #11 C6 5 37 37 0 121.204 0.633 0.000 0.000 0.279
C8 C7 #11 H7 37 37 5 0 120.874 0.303 0.007 0.001 0.250
H7 C7 #11 C8 5 37 37 0 120.874 0.303 0.000 0.000 0.279
C7 C8 #12 N9 37 37 38 0 123.537 -2.602 0.007 0.021 -0.424
N9 C8 #12 C7 38 37 37 0 123.537 -2.602 0.017 0.051 -0.466
C7 C8 #12 H8 37 37 5 0 121.211 0.640 0.007 0.003 0.250
H8 C8 #12 C7 5 37 37 0 121.211 0.640 0.003 0.001 0.279
N9 C8 #12 H8 38 37 5 0 115.252 -0.336 0.017 -0.006 0.389
H8 C8 #12 N9 5 37 38 0 115.252 -0.336 0.003 -0.001 0.267
C8 N9 #13 C91 37 38 37 0 117.860 2.454 0.017 -0.035 -0.342
C91 N9 #13 C8 37 38 37 0 117.860 2.454 0.025 -0.053 -0.342
S10 C91 #14 C51 15 37 37 0 122.575 1.538 0.000 0.000 0.650
C51 C91 #14 S10 37 37 15 0 122.575 1.538 0.015 0.015 0.259
S10 C91 #14 N9 15 37 38 0 114.904 -4.517 0.000 0.000 0.500
N9 C91 #14 S10 38 37 15 0 114.904 -4.517 0.025 -0.085 0.300
C51 C91 #14 N9 37 37 38 0 122.521 -3.618 0.015 0.057 -0.424
N9 C91 #14 C51 38 37 37 0 122.521 -3.618 0.025 0.106 -0.466
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5414
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S10 C101 N1 C41 #7 15 37 38 37 0.000 0.000 0.035
S10 C101 C41 N1 #3 15 37 37 38 0.000 0.000 0.035
N1 C101 C41 S10 #1 38 37 37 15 0.000 0.000 0.035
N1 C2 C3 H2 #15 38 37 37 5 0.000 0.000 0.046
N1 C2 H2 C3 #5 38 37 5 37 0.000 0.000 0.046
C3 C2 H2 N1 #3 37 37 5 38 0.000 0.000 0.046
C2 C3 N4 H3 #16 37 37 38 5 0.000 0.000 0.046
C2 C3 H3 N4 #6 37 37 5 38 0.000 0.000 0.046
N4 C3 H3 C2 #4 38 37 5 37 0.000 0.000 0.046
C101 C41 N4 O5 #8 37 37 38 6 0.000 0.000 0.035
C101 C41 O5 N4 #6 37 37 6 38 0.000 0.000 0.035
N4 C41 O5 C101 #2 38 37 6 37 0.000 0.000 0.035
O5 C51 C6 C91 #14 6 37 37 37 0.000 0.000 0.048
O5 C51 C91 C6 #10 6 37 37 37 0.000 0.000 0.048
C6 C51 C91 O5 #8 37 37 37 6 0.000 0.000 0.048
C51 C6 C7 H6 #17 37 37 37 5 0.000 0.000 0.015
C51 C6 H6 C7 #11 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C51 #9 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #18 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #12 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #10 37 37 5 37 0.000 0.000 0.015
C7 C8 N9 H8 #19 37 37 38 5 0.000 0.000 0.046
C7 C8 H8 N9 #13 37 37 5 38 0.000 0.000 0.046
N9 C8 H8 C7 #11 38 37 5 37 0.000 0.000 0.046
S10 C91 C51 N9 #13 15 37 37 38 0.000 0.000 0.035
S10 C91 N9 C51 #9 15 37 38 37 0.000 0.000 0.035
C51 C91 N9 S10 #1 37 37 38 15 0.000 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S10 C101 #2 N1 #3 C2 15 37 38 37 0 -179.999 0.000 0.000 7.000 0.000
S10 C101 #2 C41 #7 N4 15 37 37 38 0 -180.000 0.000 0.000 7.000 0.000
S10 C101 #2 C41 #7 O5 15 37 37 6 0 0.008 0.000 0.000 7.000 0.000
S10 C91 #14 C51 #9 O5 15 37 37 6 0 -0.005 0.000 0.000 7.000 0.000
S10 C91 #14 C51 #9 C6 15 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
S10 C91 #14 N9 #13 C8 15 37 38 37 0 179.995 0.000 0.000 7.000 0.000
C101 S10 #1 C91 #14 C51 37 15 37 37 0 0.002 0.000 0.000 1.300 0.000
C101 S10 #1 C91 #14 N9 37 15 37 38 0 179.998 0.000 0.000 1.300 0.000
C101 N1 #3 C2 #4 C3 37 38 37 37 0 -0.006 0.000 0.000 7.000 0.000
C101 N1 #3 C2 #4 H2 37 38 37 5 0 179.999 0.000 0.000 7.000 0.000
C101 C41 #7 N4 #6 C3 37 37 38 37 0 0.003 0.000 0.000 7.000 0.000
C101 C41 #7 O5 #8 C51 37 37 6 37 0 -0.011 0.000 0.000 3.200 0.000
N1 C101 #2 S10 #1 C91 38 37 15 37 0 -179.996 0.000 0.000 1.300 0.000
N1 C101 #2 C41 #7 N4 38 37 37 38 0 -0.007 0.000 0.000 7.000 0.000
N1 C101 #2 C41 #7 O5 38 37 37 6 0 -180.000 0.000 0.000 7.000 0.000
N1 C2 #4 C3 #5 N4 38 37 37 38 0 0.002 0.000 0.000 7.000 0.000
N1 C2 #4 C3 #5 H3 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C2 N1 #3 C101 #2 C41 37 38 37 37 0 0.009 0.000 0.000 7.000 0.000
C2 C3 #5 N4 #6 C41 37 37 38 37 0 0.000 0.000 0.000 7.000 0.000
C3 N4 #6 C41 #7 O5 37 38 37 6 0 179.996 0.000 0.000 7.000 0.000
N4 C3 #5 C2 #4 H2 38 37 37 5 0 179.997 0.000 0.000 7.000 0.000
N4 C41 #7 O5 #8 C51 38 37 6 37 0 179.997 0.000 0.000 3.200 0.000
C41 C101 #2 S10 #1 C91 37 37 15 37 0 -0.004 0.000 0.000 1.300 0.000
C41 N4 #6 C3 #5 H3 37 38 37 5 0 179.999 0.000 0.000 7.000 0.000
C41 O5 #8 C51 #9 C6 37 6 37 37 0 -179.997 0.000 0.000 3.200 0.000
C41 O5 #8 C51 #9 C91 37 6 37 37 0 0.009 0.000 0.000 3.200 0.000
O5 C51 #9 C6 #10 C7 6 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
O5 C51 #9 C6 #10 H6 6 37 37 5 0 0.007 0.000 0.000 7.000 0.000
O5 C51 #9 C91 #14 N9 6 37 37 38 0 180.000 0.000 0.000 7.000 0.000
C51 C6 #10 C7 #11 C8 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C51 C6 #10 C7 #11 H7 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C51 C91 #14 N9 #13 C8 37 37 38 37 0 -0.009 0.000 0.000 7.000 0.000
C6 C51 #9 C91 #14 N9 37 37 37 38 0 0.006 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 N9 37 37 37 38 0 -0.007 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 H8 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C7 C6 #10 C51 #9 C91 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C7 C8 #12 N9 #13 C91 37 37 38 37 0 0.010 0.000 0.000 7.000 0.000
C8 C7 #11 C6 #10 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
N9 C8 #12 C7 #11 H7 38 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C91 C51 #9 C6 #10 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C91 N9 #13 C8 #12 H8 37 38 37 5 0 -179.997 0.000 0.000 7.000 0.000
H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H6 C6 #10 C7 #11 H7 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
H7 C7 #11 C8 #12 H8 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
82.558 29.409 51.729 -22.320 53.149 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 S10 #1 3.901 -0.060 0.433 -0.494 -2.047 4.286 0.134
C3 #5 S10 #1 4.452 -0.127 0.082 -0.208 -2.396 4.286 0.134
C3 #5 C101 #2 2.691 5.649 8.004 -2.355 5.983 4.193 0.068
N4 #6 S10 #1 4.050 -0.123 0.149 -0.272 7.645 4.110 0.123
N4 #6 N1 #3 2.818 1.037 1.932 -0.894 33.377 3.735 0.072
C41 #7 C2 #4 2.686 5.730 8.109 -2.379 5.716 4.193 0.068
O5 #8 S10 #1 3.183 0.954 2.079 -1.125 2.580 4.057 0.117
O5 #8 N1 #3 3.685 -0.073 0.065 -0.138 6.821 3.652 0.073
O5 #8 C2 #4 4.052 -0.061 0.043 -0.104 -2.137 3.936 0.063
O5 #8 C3 #5 3.506 -0.002 0.264 -0.266 -1.849 3.936 0.063
C51 #9 C101 #2 2.886 2.868 4.379 -1.510 2.880 4.193 0.068
C51 #9 N1 #3 4.246 -0.058 0.030 -0.088 -3.954 3.995 0.065
C51 #9 C3 #5 4.677 -0.050 0.016 -0.066 0.927 4.193 0.068
C51 #9 N4 #6 3.555 -0.001 0.279 -0.280 -3.534 3.995 0.065
C6 #10 S10 #1 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134
C6 #10 C101 #2 4.277 -0.067 0.053 -0.119 -4.737 4.193 0.068
C6 #10 N4 #6 4.592 -0.042 0.011 -0.052 6.653 3.995 0.065
C6 #10 C41 #7 3.612 0.067 0.425 -0.358 -4.004 4.193 0.068
C7 #11 S10 #1 4.510 -0.122 0.069 -0.191 2.217 4.286 0.134
C7 #11 C41 #7 4.790 -0.045 0.012 -0.057 -4.039 4.193 0.068
C7 #11 O5 #8 3.619 -0.037 0.180 -0.217 1.680 3.936 0.063
C8 #12 S10 #1 3.908 -0.064 0.424 -0.488 -2.044 4.286 0.134
C8 #12 O5 #8 4.099 -0.059 0.037 -0.096 -2.113 3.936 0.063
C8 #12 C51 #9 2.736 4.853 6.974 -2.121 1.180 4.193 0.068
N9 #13 C101 #2 3.980 -0.065 0.069 -0.134 -15.767 3.995 0.065
N9 #13 C41 #7 4.264 -0.057 0.028 -0.085 -18.732 3.995 0.065
N9 #13 O5 #8 3.694 -0.073 0.063 -0.136 6.804 3.652 0.073
N9 #13 C6 #10 2.780 2.465 3.823 -1.359 8.184 3.995 0.065
C91 #14 N1 #3 3.986 -0.065 0.067 -0.133 -15.743 3.995 0.065
C91 #14 N4 #6 4.255 -0.058 0.029 -0.087 -19.682 3.995 0.065
C91 #14 C41 #7 2.907 2.656 4.098 -1.442 13.603 4.193 0.068
C91 #14 C7 #11 2.748 4.650 6.710 -2.060 -5.494 4.193 0.068
H2 #15 C101 #2 3.276 0.022 0.150 -0.128 4.623 3.793 0.025
H2 #15 N4 #6 3.375 -0.032 0.042 -0.074 -6.762 3.450 0.032
H2 #15 C41 #7 3.770 -0.025 0.027 -0.051 5.117 3.793 0.025
H3 #16 C101 #2 3.775 -0.025 0.026 -0.051 5.359 3.793 0.025
H3 #16 N1 #3 3.375 -0.032 0.042 -0.074 -6.763 3.450 0.032
H3 #16 C41 #7 3.273 0.023 0.151 -0.128 4.413 3.793 0.025
H3 #16 H2 #15 2.520 0.035 0.161 -0.126 2.180 2.970 0.022
H6 #17 C41 #7 3.906 -0.024 0.017 -0.041 4.942 3.793 0.025
H6 #17 O5 #8 2.537 0.434 0.841 -0.407 -2.382 3.325 0.035
H6 #17 C8 #12 3.366 0.001 0.108 -0.107 1.750 3.793 0.025
H6 #17 C91 #14 3.382 -0.001 0.102 -0.104 4.479 3.793 0.025
H7 #18 C51 #9 3.405 -0.005 0.094 -0.099 0.892 3.793 0.025
H7 #18 N9 #13 3.381 -0.032 0.041 -0.073 -6.752 3.450 0.032
H7 #18 C91 #14 3.832 -0.024 0.022 -0.046 5.280 3.793 0.025
H7 #18 H6 #17 2.495 0.047 0.181 -0.134 2.202 2.970 0.022
H8 #19 C51 #9 3.821 -0.024 0.022 -0.047 1.062 3.793 0.025
H8 #19 C6 #10 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025
H8 #19 C91 #14 3.280 0.021 0.147 -0.126 4.616 3.793 0.025
H8 #19 H7 #18 2.501 0.044 0.176 -0.132 2.197 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-DIMETHYLAMINO-4,4-DIMETHYL-2-OXO-4H-IMIDAZOLIUM-1-TRIFLUO 981051410
New Structure Name/Conformational Index: DERZUV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NCN+ C2 #2 CONN O2 #3 O=CN N3 #4 NC=O
C4 #5 CR C5 #6 CNN+ N6 #7 N=C C7 #8 C=N
O7 #9 OM2 C8 #10 CR F81 #11 F F82 #12 F
F83 #13 F C9 #14 CR C10 #15 CR N11 #16 NCN+
C12 #17 CR C13 #18 CR H3 #19 HNCO H91 #20 HC
H92 #21 HC H93 #22 HC H101 #23 HC H102 #24 HC
H103 #25 HC H121 #26 HC H122 #27 HC H123 #28 HC
H131 #29 HC H132 #30 HC H133 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 55 C2 #2 3 O2 #3 7 N3 #4 10
C4 #5 1 C5 #6 57 N6 #7 9 C7 #8 3
O7 #9 35 C8 #10 1 F81 #11 11 F82 #12 11
F83 #13 11 C9 #14 1 C10 #15 1 N11 #16 55
C12 #17 1 C13 #18 1 H3 #19 28 H91 #20 5
H92 #21 5 H93 #22 5 H101 #23 5 H102 #24 5
H103 #25 5 H121 #26 5 H122 #27 5 H123 #28 5
H131 #29 5 H132 #30 5 H133 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.500 C2 #2 0.000 O2 #3 0.000 N3 #4 0.000
C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C7 #8 0.000
O7 #9 -1.000 C8 #10 0.000 F81 #11 0.000 F82 #12 0.000
F83 #13 0.000 C9 #14 0.000 C10 #15 0.000 N11 #16 0.500
C12 #17 0.000 C13 #18 0.000 H3 #19 0.000 H91 #20 0.000
H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000
H131 #29 0.000 H132 #30 0.000 H133 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.405 C2 #2 1.011 O2 #3 -0.570 N3 #4 -0.730
C4 #5 0.405 C5 #6 0.604 N6 #7 -0.280 C7 #8 0.250
O7 #9 -0.861 C8 #10 1.081 F81 #11 -0.340 F82 #12 -0.340
F83 #13 -0.340 C9 #14 0.000 C10 #15 0.000 N11 #16 -0.833
C12 #17 0.489 C13 #18 0.489 H3 #19 0.370 H91 #20 0.000
H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000
H131 #29 0.000 H132 #30 0.000 H133 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 72.73798
Bond Stretching 6.19311
Angle Bending 16.66163
Out-of-Plane Bending -0.59441
Stretch-Bend -0.35952
Bond Torsion
Rotatable Bonds 11.17982
Ring Bonds 5.99805
Total Torsion 17.17787
Nonbonded
vdW Repulsion 56.79328
vdW Attraction -34.98669
Net vdW 21.80659
Electrostatic 11.85270
RMS gradient = 3.09E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 55 3 0 1.426 1.422 0.004 0.005 4.886
N1 #1 C5 #6 55 57 0 1.344 1.319 0.025 0.312 7.227
N1 #1 N6 #7 55 9 0 1.423 1.383 0.040 0.412 3.825
C2 #2 O2 #3 3 7 0 1.215 1.222 -0.007 0.052 12.950
C2 #2 N3 #4 3 10 0 1.359 1.369 -0.010 0.047 5.829
N3 #4 C4 #5 10 1 0 1.453 1.436 0.017 0.094 4.664
N3 #4 H3 #19 10 28 0 1.010 1.015 -0.005 0.010 6.663
C4 #5 C5 #6 1 57 0 1.530 1.461 0.069 1.383 4.669
C4 #5 C9 #14 1 1 0 1.530 1.508 0.022 0.144 4.258
C4 #5 C10 #15 1 1 0 1.525 1.508 0.017 0.085 4.258
C5 #6 N11 #16 57 55 0 1.354 1.319 0.035 0.588 7.227
N6 #7 C7 #8 9 3 0 1.317 1.290 0.027 0.502 10.077
C7 #8 O7 #9 3 35 0 1.261 1.237 0.024 0.424 11.012
C7 #8 C8 #10 3 1 0 1.576 1.492 0.084 1.795 4.190
C8 #10 F81 #11 1 11 0 1.366 1.360 0.006 0.013 6.011
C8 #10 F82 #12 1 11 0 1.370 1.360 0.010 0.040 6.011
C8 #10 F83 #13 1 11 0 1.363 1.360 0.003 0.003 6.011
C9 #14 H91 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #14 H92 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C9 #14 H93 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766
C10 #15 H101 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766
C10 #15 H102 #24 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H103 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
N11 #16 C12 #17 55 1 0 1.467 1.454 0.013 0.055 4.646
N11 #16 C13 #18 55 1 0 1.479 1.454 0.025 0.200 4.646
C12 #17 H121 #26 1 5 0 1.088 1.093 -0.005 0.009 4.766
C12 #17 H122 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C12 #17 H123 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #18 H131 #29 1 5 0 1.096 1.093 0.003 0.002 4.766
C13 #18 H132 #30 1 5 0 1.091 1.093 -0.002 0.001 4.766
C13 #18 H133 #31 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 6.1931
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 3 55 57 0 111.697 123.573 -11.876 3.191 0.953
C2 N1 #1 N6 3 55 9 0 119.515 121.298 -1.783 0.074 1.053
C5 N1 #1 N6 57 55 9 0 128.398 126.373 2.025 0.089 1.001
N1 C2 #2 O2 55 3 7 0 126.058 120.056 6.002 0.952 1.258
N1 C2 #2 N3 55 3 10 0 105.579 109.590 -4.011 0.466 1.286
O2 C2 #2 N3 7 3 10 0 128.297 127.152 1.145 0.026 0.907
C2 N3 #4 C4 3 10 1 0 112.649 119.600 -6.951 0.912 0.821
C2 N3 #4 H3 3 10 28 0 116.873 120.277 -3.404 0.150 0.575
C4 N3 #4 H3 1 10 28 0 124.755 120.066 4.689 0.257 0.552
N3 C4 #5 C5 10 1 57 0 100.253 103.622 -3.369 0.323 1.268
N3 C4 #5 C9 10 1 1 0 108.406 109.960 -1.554 0.056 1.050
N3 C4 #5 C10 10 1 1 0 108.045 109.960 -1.915 0.086 1.050
C5 C4 #5 C9 57 1 1 0 112.221 109.900 2.321 0.118 1.012
C5 C4 #5 C10 57 1 1 0 114.288 109.900 4.388 0.414 1.012
C9 C4 #5 C10 1 1 1 0 112.657 109.608 3.049 0.170 0.851
N1 C5 #6 C4 55 57 1 0 107.487 117.865 -10.378 2.575 1.017
N1 C5 #6 N11 55 57 55 0 128.032 126.476 1.556 0.045 0.855
C4 C5 #6 N11 1 57 55 0 124.477 117.865 6.612 0.930 1.017
N1 N6 #7 C7 55 9 3 0 110.850 106.195 4.655 0.658 1.431
N6 C7 #8 O7 9 3 35 0 127.987 134.470 -6.483 1.015 1.054
N6 C7 #8 C8 9 3 1 0 112.127 119.788 -7.661 1.326 0.978
O7 C7 #8 C8 35 3 1 0 119.836 122.808 -2.972 0.209 1.058
C7 C8 #10 F81 3 1 11 0 112.338 110.328 2.010 0.104 1.189
C7 C8 #10 F82 3 1 11 0 110.596 110.328 0.268 0.002 1.189
C7 C8 #10 F83 3 1 11 0 115.099 110.328 4.771 0.573 1.189
F81 C8 #10 F82 11 1 11 0 105.642 106.081 -0.439 0.007 1.638
F81 C8 #10 F83 11 1 11 0 106.334 106.081 0.253 0.002 1.638
F82 C8 #10 F83 11 1 11 0 106.208 106.081 0.127 0.001 1.638
C4 C9 #14 H91 1 1 5 0 110.729 110.549 0.180 0.000 0.636
C4 C9 #14 H92 1 1 5 0 111.424 110.549 0.875 0.011 0.636
C4 C9 #14 H93 1 1 5 0 112.748 110.549 2.199 0.066 0.636
H91 C9 #14 H92 5 1 5 0 107.082 108.836 -1.754 0.035 0.516
H91 C9 #14 H93 5 1 5 0 107.346 108.836 -1.490 0.025 0.516
H92 C9 #14 H93 5 1 5 0 107.236 108.836 -1.600 0.029 0.516
C4 C10 #15 H101 1 1 5 0 112.512 110.549 1.963 0.053 0.636
C4 C10 #15 H102 1 1 5 0 110.913 110.549 0.364 0.002 0.636
C4 C10 #15 H103 1 1 5 0 111.134 110.549 0.585 0.005 0.636
H101 C10 #15 H102 5 1 5 0 106.803 108.836 -2.033 0.047 0.516
H101 C10 #15 H103 5 1 5 0 107.847 108.836 -0.989 0.011 0.516
H102 C10 #15 H103 5 1 5 0 107.384 108.836 -1.452 0.024 0.516
C5 N11 #16 C12 57 55 1 0 125.656 120.606 5.050 0.405 0.751
C5 N11 #16 C13 57 55 1 0 119.391 120.606 -1.215 0.025 0.751
C12 N11 #16 C13 1 55 1 0 114.944 119.946 -5.002 0.540 0.951
N11 C12 #17 H121 55 1 5 0 111.564 108.507 3.057 0.173 0.861
N11 C12 #17 H122 55 1 5 0 109.191 108.507 0.684 0.009 0.861
N11 C12 #17 H123 55 1 5 0 110.064 108.507 1.557 0.045 0.861
H121 C12 #17 H122 5 1 5 0 110.527 108.836 1.691 0.032 0.516
H121 C12 #17 H123 5 1 5 0 106.752 108.836 -2.084 0.050 0.516
H122 C12 #17 H123 5 1 5 0 108.682 108.836 -0.154 0.000 0.516
N11 C13 #18 H131 55 1 5 0 109.671 108.507 1.164 0.025 0.861
N11 C13 #18 H132 55 1 5 0 109.916 108.507 1.409 0.037 0.861
N11 C13 #18 H133 55 1 5 0 110.597 108.507 2.090 0.081 0.861
H131 C13 #18 H132 5 1 5 0 108.066 108.836 -0.770 0.007 0.516
H131 C13 #18 H133 5 1 5 0 106.323 108.836 -2.513 0.073 0.516
H132 C13 #18 H133 5 1 5 0 112.155 108.836 3.319 0.122 0.516
TOTAL ANGLE STRAIN ENERGY = 16.6616
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 3 55 57 0 111.697 -11.876 0.004 -0.035 0.300
C5 N1 #1 C2 57 55 3 0 111.697 -11.876 0.025 -0.225 0.300
C2 N1 #1 N6 3 55 9 0 119.515 -1.783 0.004 -0.005 0.300
N6 N1 #1 C2 9 55 3 0 119.515 -1.783 0.040 -0.054 0.300
C5 N1 #1 N6 57 55 9 0 128.398 2.025 0.025 0.038 0.300
N6 N1 #1 C5 9 55 57 0 128.398 2.025 0.040 0.061 0.300
N1 C2 #2 O2 55 3 7 0 126.058 6.002 0.004 0.018 0.300
O2 C2 #2 N1 7 3 55 0 126.058 6.002 -0.007 -0.034 0.300
N1 C2 #2 N3 55 3 10 0 105.579 -4.011 0.004 -0.012 0.300
N3 C2 #2 N1 10 3 55 0 105.579 -4.011 -0.010 0.032 0.300
O2 C2 #2 N3 7 3 10 0 128.297 1.145 -0.007 -0.016 0.771
N3 C2 #2 O2 10 3 7 0 128.297 1.145 -0.010 -0.011 0.353
C2 N3 #4 C4 3 10 1 0 112.649 -6.951 -0.010 0.062 0.340
C4 N3 #4 C2 1 10 3 0 112.649 -6.951 0.017 0.006 -0.021
C2 N3 #4 H3 3 10 28 0 116.873 -3.404 -0.010 0.012 0.137
H3 N3 #4 C2 28 10 3 0 116.873 -3.404 -0.005 0.003 0.066
C4 N3 #4 H3 1 10 28 0 124.755 4.689 0.017 0.031 0.155
H3 N3 #4 C4 28 10 1 0 124.755 4.689 -0.005 0.003 -0.051
N3 C4 #5 C5 10 1 57 0 100.253 -3.369 0.017 -0.043 0.300
C5 C4 #5 N3 57 1 10 0 100.253 -3.369 0.069 -0.174 0.300
N3 C4 #5 C9 10 1 1 0 108.406 -1.554 0.017 -0.022 0.338
C9 C4 #5 N3 1 1 10 0 108.406 -1.554 0.022 -0.016 0.187
N3 C4 #5 C10 10 1 1 0 108.045 -1.915 0.017 -0.028 0.338
C10 C4 #5 N3 1 1 10 0 108.045 -1.915 0.017 -0.015 0.187
C5 C4 #5 C9 57 1 1 0 112.221 2.321 0.069 0.120 0.300
C9 C4 #5 C5 1 1 57 0 112.221 2.321 0.022 0.039 0.300
C5 C4 #5 C10 57 1 1 0 114.288 4.388 0.069 0.227 0.300
C10 C4 #5 C5 1 1 57 0 114.288 4.388 0.017 0.056 0.300
C9 C4 #5 C10 1 1 1 0 112.657 3.049 0.022 0.035 0.206
C10 C4 #5 C9 1 1 1 0 112.657 3.049 0.017 0.027 0.206
N1 C5 #6 C4 55 57 1 0 107.487 -10.378 0.025 -0.197 0.300
C4 C5 #6 N1 1 57 55 0 107.487 -10.378 0.069 -0.537 0.300
N1 C5 #6 N11 55 57 55 0 128.032 1.556 0.025 0.012 0.125
N11 C5 #6 N1 55 57 55 0 128.032 1.556 0.035 0.017 0.125
C4 C5 #6 N11 1 57 55 0 124.477 6.612 0.069 0.342 0.300
N11 C5 #6 C4 55 57 1 0 124.477 6.612 0.035 0.173 0.300
N1 N6 #7 C7 55 9 3 0 110.850 4.655 0.040 0.141 0.300
C7 N6 #7 N1 3 9 55 0 110.850 4.655 0.027 0.095 0.300
N6 C7 #8 O7 9 3 35 0 127.987 -6.483 0.027 -0.132 0.300
O7 C7 #8 N6 35 3 9 0 127.987 -6.483 0.024 -0.116 0.300
N6 C7 #8 C8 9 3 1 0 112.127 -7.661 0.027 -0.156 0.300
C8 C7 #8 N6 1 3 9 0 112.127 -7.661 0.084 -0.483 0.300
O7 C7 #8 C8 35 3 1 0 119.836 -2.972 0.024 -0.053 0.300
C8 C7 #8 O7 1 3 35 0 119.836 -2.972 0.084 -0.188 0.300
C7 C8 #10 F81 3 1 11 0 112.338 2.010 0.084 0.127 0.300
F81 C8 #10 C7 11 1 3 0 112.338 2.010 0.006 0.008 0.300
C7 C8 #10 F82 3 1 11 0 110.596 0.268 0.084 0.017 0.300
F82 C8 #10 C7 11 1 3 0 110.596 0.268 0.010 0.002 0.300
C7 C8 #10 F83 3 1 11 0 115.099 4.771 0.084 0.301 0.300
F83 C8 #10 C7 11 1 3 0 115.099 4.771 0.003 0.010 0.300
F81 C8 #10 F82 11 1 11 0 105.642 -0.439 0.006 -0.004 0.586
F82 C8 #10 F81 11 1 11 0 105.642 -0.439 0.010 -0.006 0.586
F81 C8 #10 F83 11 1 11 0 106.334 0.253 0.006 0.002 0.586
F83 C8 #10 F81 11 1 11 0 106.334 0.253 0.003 0.001 0.586
F82 C8 #10 F83 11 1 11 0 106.208 0.127 0.010 0.002 0.586
F83 C8 #10 F82 11 1 11 0 106.208 0.127 0.003 0.001 0.586
C4 C9 #14 H91 1 1 5 0 110.729 0.180 0.022 0.002 0.227
H91 C9 #14 C4 5 1 1 0 110.729 0.180 0.003 0.000 0.070
C4 C9 #14 H92 1 1 5 0 111.424 0.875 0.022 0.011 0.227
H92 C9 #14 C4 5 1 1 0 111.424 0.875 0.003 0.000 0.070
C4 C9 #14 H93 1 1 5 0 112.748 2.199 0.022 0.028 0.227
H93 C9 #14 C4 5 1 1 0 112.748 2.199 -0.001 -0.001 0.070
H91 C9 #14 H92 5 1 5 0 107.082 -1.754 0.003 -0.002 0.115
H92 C9 #14 H91 5 1 5 0 107.082 -1.754 0.003 -0.001 0.115
H91 C9 #14 H93 5 1 5 0 107.346 -1.490 0.003 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 107.346 -1.490 -0.001 0.001 0.115
H92 C9 #14 H93 5 1 5 0 107.236 -1.600 0.003 -0.001 0.115
H93 C9 #14 H92 5 1 5 0 107.236 -1.600 -0.001 0.001 0.115
C4 C10 #15 H101 1 1 5 0 112.512 1.963 0.017 0.019 0.227
H101 C10 #15 C4 5 1 1 0 112.512 1.963 -0.001 0.000 0.070
C4 C10 #15 H102 1 1 5 0 110.913 0.364 0.017 0.004 0.227
H102 C10 #15 C4 5 1 1 0 110.913 0.364 0.004 0.000 0.070
C4 C10 #15 H103 1 1 5 0 111.134 0.585 0.017 0.006 0.227
H103 C10 #15 C4 5 1 1 0 111.134 0.585 0.003 0.000 0.070
H101 C10 #15 H102 5 1 5 0 106.803 -2.033 -0.001 0.000 0.115
H102 C10 #15 H101 5 1 5 0 106.803 -2.033 0.004 -0.002 0.115
H101 C10 #15 H103 5 1 5 0 107.847 -0.989 -0.001 0.000 0.115
H103 C10 #15 H101 5 1 5 0 107.847 -0.989 0.003 -0.001 0.115
H102 C10 #15 H103 5 1 5 0 107.384 -1.452 0.004 -0.002 0.115
H103 C10 #15 H102 5 1 5 0 107.384 -1.452 0.003 -0.001 0.115
C5 N11 #16 C12 57 55 1 0 125.656 5.050 0.035 0.093 0.211
C12 N11 #16 C5 1 55 57 0 125.656 5.050 0.013 0.027 0.166
C5 N11 #16 C13 57 55 1 0 119.391 -1.215 0.035 -0.022 0.211
C13 N11 #16 C5 1 55 57 0 119.391 -1.215 0.025 -0.013 0.166
C12 N11 #16 C13 1 55 1 0 114.944 -5.002 0.013 -0.049 0.300
C13 N11 #16 C12 1 55 1 0 114.944 -5.002 0.025 -0.095 0.300
N11 C12 #17 H121 55 1 5 0 111.564 3.057 0.013 0.040 0.397
H121 C12 #17 N11 5 1 55 0 111.564 3.057 -0.005 -0.001 0.030
N11 C12 #17 H122 55 1 5 0 109.191 0.684 0.013 0.009 0.397
H122 C12 #17 N11 5 1 55 0 109.191 0.684 0.000 0.000 0.030
N11 C12 #17 H123 55 1 5 0 110.064 1.557 0.013 0.020 0.397
H123 C12 #17 N11 5 1 55 0 110.064 1.557 0.002 0.000 0.030
H121 C12 #17 H122 5 1 5 0 110.527 1.691 -0.005 -0.003 0.115
H122 C12 #17 H121 5 1 5 0 110.527 1.691 0.000 0.000 0.115
H121 C12 #17 H123 5 1 5 0 106.752 -2.084 -0.005 0.003 0.115
H123 C12 #17 H121 5 1 5 0 106.752 -2.084 0.002 -0.001 0.115
H122 C12 #17 H123 5 1 5 0 108.682 -0.154 0.000 0.000 0.115
H123 C12 #17 H122 5 1 5 0 108.682 -0.154 0.002 0.000 0.115
N11 C13 #18 H131 55 1 5 0 109.671 1.164 0.025 0.029 0.397
H131 C13 #18 N11 5 1 55 0 109.671 1.164 0.003 0.000 0.030
N11 C13 #18 H132 55 1 5 0 109.916 1.409 0.025 0.035 0.397
H132 C13 #18 N11 5 1 55 0 109.916 1.409 -0.002 0.000 0.030
N11 C13 #18 H133 55 1 5 0 110.597 2.090 0.025 0.052 0.397
H133 C13 #18 N11 5 1 55 0 110.597 2.090 0.000 0.000 0.030
H131 C13 #18 H132 5 1 5 0 108.066 -0.770 0.003 -0.001 0.115
H132 C13 #18 H131 5 1 5 0 108.066 -0.770 -0.002 0.000 0.115
H131 C13 #18 H133 5 1 5 0 106.323 -2.513 0.003 -0.002 0.115
H133 C13 #18 H131 5 1 5 0 106.323 -2.513 0.000 0.000 0.115
H132 C13 #18 H133 5 1 5 0 112.155 3.319 -0.002 -0.001 0.115
H133 C13 #18 H132 5 1 5 0 112.155 3.319 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3595
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 N6 #7 3 55 57 9 5.719 0.014 0.020
C2 N1 N6 C5 #6 3 55 9 57 -6.108 0.016 0.020
C5 N1 N6 C2 #2 57 55 9 3 6.785 0.020 0.020
N1 C2 O2 N3 #4 55 3 7 10 -2.664 0.018 0.113
N1 C2 N3 O2 #3 55 3 10 7 2.236 0.012 0.113
O2 C2 N3 N1 #1 7 3 10 55 -2.744 0.019 0.113
C2 N3 C4 H3 #19 3 10 1 28 -22.427 -0.221 -0.020
C2 N3 H3 C4 #5 3 10 28 1 23.248 -0.237 -0.020
C4 N3 H3 C2 #2 1 10 28 3 -25.375 -0.282 -0.020
N1 C5 C4 N11 #16 55 57 1 55 -0.540 0.001 0.080
N1 C5 N11 C4 #5 55 57 55 1 0.653 0.001 0.080
C4 C5 N11 N1 #1 1 57 55 55 -0.624 0.001 0.080
N6 C7 O7 C8 #10 9 3 35 1 -2.423 0.017 0.130
N6 C7 C8 O7 #9 9 3 1 35 2.061 0.012 0.130
O7 C7 C8 N6 #7 35 3 1 9 -2.201 0.014 0.130
C5 N11 C12 C13 #18 57 55 1 1 1.054 0.000 0.020
C5 N11 C13 C12 #17 57 55 1 1 -0.983 0.000 0.020
C12 N11 C13 C5 #6 1 55 1 57 0.944 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5944
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #4 C4 55 3 10 1 5 12.428 0.278 0.000 6.000 0.000
N1 C2 #2 N3 #4 H3 55 3 10 28 0 167.107 0.299 0.000 6.000 0.000
N1 C5 #6 C4 #5 N3 55 57 1 10 5 12.875 0.000 0.000 0.000 0.000
N1 C5 #6 C4 #5 C9 55 57 1 1 0 -101.991 0.000 0.000 0.000 0.000
N1 C5 #6 C4 #5 C10 55 57 1 1 0 128.151 0.000 0.000 0.000 0.000
N1 C5 #6 N11 #16 C12 55 57 55 1 0 174.850 0.096 -0.428 12.044 0.000
N1 C5 #6 N11 #16 C13 55 57 55 1 0 -3.940 -0.371 -0.428 12.044 0.000
N1 N6 #7 C7 #8 O7 55 9 3 35 0 2.529 0.031 0.000 16.000 0.000
N1 N6 #7 C7 #8 C8 55 9 3 1 0 179.914 0.000 0.000 16.000 0.000
C2 N1 #1 C5 #6 C4 3 55 57 1 5 -6.628 0.064 0.000 4.800 0.000
C2 N1 #1 C5 #6 N11 3 55 57 55 0 172.687 0.162 0.000 10.000 0.000
C2 N1 #1 N6 #7 C7 3 55 9 3 0 96.232 4.743 0.000 4.800 0.000
C2 N3 #4 C4 #5 C5 3 10 1 57 5 -15.581 0.000 0.000 0.000 0.000
C2 N3 #4 C4 #5 C9 3 10 1 1 0 102.145 1.013 -1.027 0.694 0.948
C2 N3 #4 C4 #5 C10 3 10 1 1 0 -135.484 0.994 -1.027 0.694 0.948
O2 C2 #2 N1 #1 C5 7 3 55 57 0 179.644 0.000 0.000 4.800 0.000
O2 C2 #2 N1 #1 N6 7 3 55 9 0 6.220 0.056 0.000 4.800 0.000
O2 C2 #2 N3 #4 C4 7 3 10 1 0 -170.421 0.163 -0.319 6.294 -0.147
O2 C2 #2 N3 #4 H3 7 3 10 28 0 -15.742 1.393 1.435 4.975 -0.454
N3 C2 #2 N1 #1 C5 10 3 55 57 0 -3.122 0.014 0.000 4.800 0.000
N3 C2 #2 N1 #1 N6 10 3 55 9 0 -176.546 0.017 0.000 4.800 0.000
N3 C4 #5 C5 #6 N11 10 1 57 55 0 -166.470 0.000 0.000 0.000 0.000
N3 C4 #5 C9 #14 H91 10 1 1 5 0 60.177 0.000 0.000 0.000 0.427
N3 C4 #5 C9 #14 H92 10 1 1 5 0 -58.893 0.000 0.000 0.000 0.427
N3 C4 #5 C9 #14 H93 10 1 1 5 0 -179.535 0.000 0.000 0.000 0.427
N3 C4 #5 C10 #15 H101 10 1 1 5 0 -172.333 0.017 0.000 0.000 0.427
N3 C4 #5 C10 #15 H102 10 1 1 5 0 -52.770 0.015 0.000 0.000 0.427
N3 C4 #5 C10 #15 H103 10 1 1 5 0 66.611 0.013 0.000 0.000 0.427
C4 C5 #6 N1 #1 N6 1 57 55 9 0 166.067 0.580 0.000 10.000 0.000
C4 C5 #6 N11 #16 C12 1 57 55 1 0 -5.943 0.107 0.000 10.000 0.000
C4 C5 #6 N11 #16 C13 1 57 55 1 0 175.267 0.068 0.000 10.000 0.000
C5 N1 #1 N6 #7 C7 57 55 9 3 0 -75.965 4.518 0.000 4.800 0.000
C5 C4 #5 N3 #4 H3 57 1 10 28 0 -167.913 0.029 0.000 0.000 0.300
C5 C4 #5 C9 #14 H91 57 1 1 5 0 169.968 0.020 0.000 0.000 0.300
C5 C4 #5 C9 #14 H92 57 1 1 5 0 50.897 0.017 0.000 0.000 0.300
C5 C4 #5 C9 #14 H93 57 1 1 5 0 -69.744 0.019 0.000 0.000 0.300
C5 C4 #5 C10 #15 H101 57 1 1 5 0 77.034 0.056 0.000 0.000 0.300
C5 C4 #5 C10 #15 H102 57 1 1 5 0 -163.403 0.053 0.000 0.000 0.300
C5 C4 #5 C10 #15 H103 57 1 1 5 0 -44.022 0.050 0.000 0.000 0.300
C5 N11 #16 C12 #17 H121 57 55 1 5 0 -34.637 -0.054 0.000 -0.058 -0.092
C5 N11 #16 C12 #17 H122 57 55 1 5 0 87.828 -0.099 0.000 -0.058 -0.092
C5 N11 #16 C12 #17 H123 57 55 1 5 0 -152.950 -0.051 0.000 -0.058 -0.092
C5 N11 #16 C13 #18 H131 57 55 1 5 0 -159.671 -0.031 0.000 -0.058 -0.092
C5 N11 #16 C13 #18 H132 57 55 1 5 0 81.657 -0.083 0.000 -0.058 -0.092
C5 N11 #16 C13 #18 H133 57 55 1 5 0 -42.722 -0.044 0.000 -0.058 -0.092
N6 N1 #1 C5 #6 N11 9 55 57 55 0 -14.618 0.637 0.000 10.000 0.000
N6 C7 #8 C8 #10 F81 9 3 1 11 0 44.940 0.244 0.000 0.400 0.300
N6 C7 #8 C8 #10 F82 9 3 1 11 0 -72.824 0.398 0.000 0.400 0.300
N6 C7 #8 C8 #10 F83 9 3 1 11 0 166.825 0.055 0.000 0.400 0.300
O7 C7 #8 C8 #10 F81 35 3 1 11 0 -137.436 0.425 0.000 0.400 0.300
O7 C7 #8 C8 #10 F82 35 3 1 11 0 104.800 0.629 0.000 0.400 0.300
O7 C7 #8 C8 #10 F83 35 3 1 11 0 -15.552 0.282 0.000 0.400 0.300
C9 C4 #5 N3 #4 H3 1 1 10 28 0 -50.187 0.250 0.552 -0.380 0.326
C9 C4 #5 C5 #6 N11 1 1 57 55 0 78.663 0.000 0.000 0.000 0.000
C9 C4 #5 C10 #15 H101 1 1 1 5 0 -52.607 0.126 0.639 -0.630 0.264
C9 C4 #5 C10 #15 H102 1 1 1 5 0 66.955 -0.080 0.639 -0.630 0.264
C9 C4 #5 C10 #15 H103 1 1 1 5 0 -173.663 0.001 0.639 -0.630 0.264
C10 C4 #5 N3 #4 H3 1 1 10 28 0 72.184 0.048 0.552 -0.380 0.326
C10 C4 #5 C5 #6 N11 1 1 57 55 0 -51.195 0.000 0.000 0.000 0.000
C10 C4 #5 C9 #14 H91 1 1 1 5 0 -59.339 0.016 0.639 -0.630 0.264
C10 C4 #5 C9 #14 H92 1 1 1 5 0 -178.409 0.000 0.639 -0.630 0.264
C10 C4 #5 C9 #14 H93 1 1 1 5 0 60.949 -0.007 0.639 -0.630 0.264
C12 N11 #16 C13 #18 H131 1 55 1 5 0 21.413 0.000 0.000 0.000 0.000
C12 N11 #16 C13 #18 H132 1 55 1 5 0 -97.259 0.000 0.000 0.000 0.000
C12 N11 #16 C13 #18 H133 1 55 1 5 0 138.362 0.000 0.000 0.000 0.000
C13 N11 #16 C12 #17 H121 1 55 1 5 0 144.201 0.000 0.000 0.000 0.000
C13 N11 #16 C12 #17 H122 1 55 1 5 0 -93.334 0.000 0.000 0.000 0.000
C13 N11 #16 C12 #17 H123 1 55 1 5 0 25.888 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 17.1779
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
44.839 21.807 56.793 -34.987 11.853 11.180
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 O2 #3 3.516 -0.053 0.148 -0.202 -16.128 3.747 0.067
C5 #6 O2 #3 3.455 -0.048 0.169 -0.218 -24.458 3.717 0.067
N6 #7 O2 #3 2.856 0.625 1.334 -0.710 13.678 3.655 0.072
N6 #7 N3 #4 3.563 -0.050 0.185 -0.235 14.093 3.841 0.072
N6 #7 C4 #5 3.709 -0.064 0.118 -0.182 -7.515 3.867 0.069
C7 #8 C2 #2 3.181 0.417 1.001 -0.584 19.484 3.984 0.068
C7 #8 O2 #3 3.508 -0.047 0.166 -0.212 -13.300 3.776 0.066
C7 #8 N3 #4 4.208 -0.061 0.030 -0.090 -14.235 3.938 0.070
C7 #8 C4 #5 4.214 -0.060 0.030 -0.090 7.887 3.961 0.068
C7 #8 C5 #6 3.071 0.608 1.286 -0.678 12.045 3.938 0.068
O7 #9 N1 #1 2.622 5.088 7.264 -2.176 32.538 4.049 0.066
O7 #9 C2 #2 3.373 0.325 0.871 -0.546 -84.436 4.159 0.070
O7 #9 O2 #3 3.847 -0.059 0.101 -0.160 41.823 3.994 0.062
O7 #9 N3 #4 4.121 -0.071 0.071 -0.142 50.052 4.122 0.071
O7 #9 C4 #5 3.947 -0.063 0.127 -0.190 -28.978 4.141 0.069
O7 #9 C5 #6 3.079 1.129 2.038 -0.909 -55.168 4.122 0.069
C8 #10 N1 #1 3.691 -0.065 0.105 -0.170 -29.174 3.819 0.068
C8 #10 C2 #2 4.569 -0.043 0.010 -0.053 78.569 3.961 0.068
F81 #11 N6 #7 2.759 0.431 0.971 -0.541 8.439 3.494 0.058
F81 #11 O7 #9 3.498 -0.012 0.167 -0.179 20.550 3.883 0.045
F82 #12 N6 #7 2.955 0.106 0.454 -0.348 7.891 3.494 0.058
F82 #12 O7 #9 3.281 0.084 0.355 -0.271 21.889 3.883 0.045
F83 #13 N6 #7 3.601 -0.056 0.040 -0.096 6.495 3.494 0.058
F83 #13 O7 #9 2.802 1.137 1.883 -0.746 25.562 3.883 0.045
C9 #14 N1 #1 3.274 0.081 0.453 -0.372 0.000 3.819 0.068
C9 #14 C2 #2 3.239 0.268 0.769 -0.500 0.000 3.961 0.068
C9 #14 O2 #3 4.272 -0.044 0.012 -0.056 0.000 3.747 0.067
C9 #14 C7 #8 4.567 -0.043 0.011 -0.053 0.000 3.961 0.068
C9 #14 O7 #9 3.873 -0.054 0.161 -0.215 0.000 4.141 0.069
C10 #15 N1 #1 3.512 -0.041 0.195 -0.236 0.000 3.819 0.068
C10 #15 C2 #2 3.502 0.010 0.313 -0.303 0.000 3.961 0.068
N11 #16 C2 #2 3.608 -0.054 0.152 -0.205 -57.373 3.846 0.068
N11 #16 N3 #4 3.594 -0.062 0.140 -0.201 41.583 3.791 0.071
N11 #16 N6 #7 3.075 0.249 0.758 -0.509 18.597 3.736 0.072
N11 #16 C7 #8 3.504 -0.031 0.217 -0.248 -19.468 3.846 0.068
N11 #16 O7 #9 3.532 0.035 0.358 -0.323 66.520 4.049 0.066
N11 #16 C9 #14 3.301 0.058 0.411 -0.353 0.000 3.819 0.068
N11 #16 C10 #15 3.127 0.263 0.763 -0.500 0.000 3.819 0.068
C12 #17 N1 #1 3.779 -0.068 0.078 -0.146 -12.908 3.819 0.068
C12 #17 N3 #4 4.419 -0.049 0.014 -0.063 -26.554 3.914 0.070
C12 #17 C4 #5 3.078 0.587 1.257 -0.670 15.787 3.938 0.068
C12 #17 O7 #9 4.615 -0.051 0.017 -0.068 -30.002 4.141 0.069
C12 #17 C9 #14 3.489 0.006 0.304 -0.298 0.000 3.938 0.068
C12 #17 C10 #15 3.160 0.381 0.946 -0.565 0.000 3.938 0.068
C13 #18 N1 #1 2.918 0.825 1.605 -0.780 -16.652 3.819 0.068
C13 #18 C2 #2 4.313 -0.055 0.022 -0.077 37.662 3.961 0.068
C13 #18 C4 #5 3.894 -0.068 0.078 -0.146 12.521 3.938 0.068
C13 #18 N6 #7 2.863 1.275 2.246 -0.970 -15.625 3.867 0.069
C13 #18 C7 #8 3.247 0.256 0.749 -0.493 12.325 3.961 0.068
C13 #18 O7 #9 3.632 0.025 0.351 -0.326 -38.006 4.141 0.069
C13 #18 C8 #10 4.058 -0.065 0.046 -0.111 42.774 3.938 0.068
C13 #18 F82 #12 3.623 -0.052 0.048 -0.100 -15.048 3.604 0.052
C13 #18 C10 #15 4.502 -0.044 0.012 -0.056 0.000 3.938 0.068
H3 #19 N1 #1 3.153 -0.036 0.035 -0.071 -11.662 3.146 0.036
H3 #19 C5 #6 3.270 -0.033 0.031 -0.064 16.758 3.252 0.033
H3 #19 C9 #14 2.750 0.073 0.279 -0.206 0.000 3.276 0.033
H3 #19 C10 #15 2.883 0.009 0.161 -0.152 0.000 3.276 0.033
H91 #20 C2 #2 3.730 -0.027 0.020 -0.046 0.000 3.633 0.027
H91 #20 N3 #4 2.683 0.440 0.814 -0.374 0.000 3.563 0.030
H91 #20 C5 #6 3.486 -0.028 0.038 -0.066 0.000 3.563 0.029
H91 #20 C10 #15 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H91 #20 H3 #19 2.606 -0.016 0.050 -0.066 0.000 2.792 0.021
H92 #21 N1 #1 3.125 -0.018 0.098 -0.116 0.000 3.409 0.033
H92 #21 C2 #2 3.097 0.039 0.195 -0.155 0.000 3.633 0.027
H92 #21 N3 #4 2.683 0.440 0.814 -0.374 0.000 3.563 0.030
H92 #21 C5 #6 2.742 0.315 0.629 -0.314 0.000 3.563 0.029
H92 #21 O7 #9 3.073 0.173 0.398 -0.224 0.000 3.879 0.025
H92 #21 C10 #15 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H92 #21 N11 #16 3.570 -0.030 0.018 -0.048 0.000 3.409 0.033
H93 #22 N3 #4 3.392 -0.027 0.055 -0.082 0.000 3.563 0.030
H93 #22 C5 #6 2.904 0.121 0.338 -0.217 0.000 3.563 0.029
H93 #22 C10 #15 2.840 0.209 0.470 -0.261 0.000 3.599 0.028
H93 #22 N11 #16 3.214 -0.027 0.069 -0.096 0.000 3.409 0.033
H93 #22 C12 #17 2.977 0.088 0.281 -0.193 0.000 3.599 0.028
H101 #23 N3 #4 3.379 -0.026 0.058 -0.084 0.000 3.563 0.030
H101 #23 C5 #6 2.991 0.063 0.243 -0.179 0.000 3.563 0.029
H101 #23 C9 #14 2.774 0.300 0.603 -0.303 0.000 3.599 0.028
H101 #23 N11 #16 3.117 -0.017 0.101 -0.118 0.000 3.409 0.033
H101 #23 C12 #17 2.640 0.578 0.995 -0.416 0.000 3.599 0.028
H101 #23 H91 #20 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022
H101 #23 H93 #22 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H102 #24 C2 #2 3.905 -0.023 0.011 -0.034 0.000 3.633 0.027
H102 #24 N3 #4 2.616 0.606 1.044 -0.438 0.000 3.563 0.030
H102 #24 C5 #6 3.494 -0.028 0.037 -0.065 0.000 3.563 0.029
H102 #24 C9 #14 2.862 0.185 0.433 -0.248 0.000 3.599 0.028
H102 #24 H3 #19 2.689 -0.020 0.034 -0.054 0.000 2.792 0.021
H102 #24 H91 #20 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H103 #25 N1 #1 3.521 -0.031 0.022 -0.053 0.000 3.409 0.033
H103 #25 C2 #2 3.588 -0.027 0.032 -0.060 0.000 3.633 0.027
H103 #25 N3 #4 2.729 0.347 0.681 -0.334 0.000 3.563 0.030
H103 #25 C5 #6 2.727 0.340 0.665 -0.325 0.000 3.563 0.029
H103 #25 C9 #14 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H103 #25 N11 #16 3.188 -0.025 0.076 -0.102 0.000 3.409 0.033
H103 #25 C12 #17 3.390 -0.023 0.060 -0.083 0.000 3.599 0.028
H121 #26 C4 #5 2.825 0.228 0.497 -0.270 0.000 3.599 0.028
H121 #26 C5 #6 2.731 0.334 0.656 -0.323 0.000 3.563 0.029
H121 #26 C9 #14 2.797 0.265 0.553 -0.288 0.000 3.599 0.028
H121 #26 C10 #15 2.955 0.103 0.305 -0.202 0.000 3.599 0.028
H121 #26 C13 #18 3.351 -0.021 0.069 -0.090 0.000 3.599 0.028
H121 #26 H93 #22 2.061 0.837 1.293 -0.456 0.000 2.970 0.022
H121 #26 H101 #23 2.308 0.204 0.425 -0.221 0.000 2.970 0.022
H122 #27 C4 #5 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H122 #27 C5 #6 3.005 0.056 0.230 -0.174 0.000 3.563 0.029
H122 #27 C10 #15 2.973 0.090 0.285 -0.194 0.000 3.599 0.028
H122 #27 C13 #18 3.005 0.071 0.252 -0.181 0.000 3.599 0.028
H122 #27 H101 #23 2.347 0.157 0.355 -0.198 0.000 2.970 0.022
H122 #27 H103 #25 2.964 -0.022 0.022 -0.044 0.000 2.970 0.022
H123 #28 C5 #6 3.348 -0.023 0.063 -0.086 0.000 3.563 0.029
H123 #28 C13 #18 2.541 0.902 1.434 -0.531 0.000 3.599 0.028
H131 #29 C5 #6 3.324 -0.022 0.069 -0.090 0.000 3.563 0.029
H131 #29 C12 #17 2.522 0.979 1.536 -0.557 0.000 3.599 0.028
H131 #29 H122 #27 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022
H131 #29 H123 #28 2.255 0.286 0.543 -0.257 0.000 2.970 0.022
H132 #30 N1 #1 3.170 -0.024 0.082 -0.105 0.000 3.409 0.033
H132 #30 C5 #6 2.902 0.124 0.342 -0.218 0.000 3.563 0.029
H132 #30 N6 #7 2.806 0.168 0.425 -0.256 0.000 3.489 0.031
H132 #30 C7 #8 2.735 0.408 0.753 -0.345 0.000 3.633 0.027
H132 #30 O7 #9 3.020 0.228 0.479 -0.251 0.000 3.879 0.025
H132 #30 C8 #10 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028
H132 #30 F82 #12 2.872 -0.038 0.064 -0.102 0.000 2.981 0.040
H132 #30 C12 #17 3.044 0.051 0.217 -0.167 0.000 3.599 0.028
H132 #30 H123 #28 2.885 -0.021 0.031 -0.052 0.000 2.970 0.022
H133 #31 N1 #1 2.725 0.198 0.478 -0.280 0.000 3.409 0.033
H133 #31 C5 #6 2.656 0.485 0.870 -0.385 0.000 3.563 0.029
H133 #31 N6 #7 2.455 1.040 1.643 -0.603 0.000 3.489 0.031
H133 #31 C7 #8 3.191 0.009 0.137 -0.128 0.000 3.633 0.027
H133 #31 O7 #9 3.908 -0.025 0.022 -0.047 0.000 3.879 0.025
H133 #31 C8 #10 3.870 -0.024 0.011 -0.035 0.000 3.599 0.028
H133 #31 C12 #17 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-AMINOTHIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER 981051410
New Structure Name/Conformational Index: DESWUT
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B
C5 #5 C5A N6 #6 NC=C C7 #7 COO O8 #8 O=CO
O9 #9 OC=O C10 #10 CR C11 #11 CR H61 #12 HNCC
H62 #13 HNCC H101 #14 HC H102 #15 HC H111 #16 HC
H112 #17 HC H113 #18 HC H2 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64
C5 #5 63 N6 #6 40 C7 #7 3 O8 #8 7
O9 #9 6 C10 #10 1 C11 #11 1 H61 #12 28
H62 #13 28 H101 #14 5 H102 #15 5 H111 #16 5
H112 #17 5 H113 #18 5 H2 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 O8 #8 0.000
O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 H61 #12 0.000
H62 #13 0.000 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000
H112 #17 0.000 H113 #18 0.000 H2 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.080 C2 #2 0.228 N3 #3 -0.565 C4 #4 0.141
C5 #5 0.124 N6 #6 -0.884 C7 #7 0.806 O8 #8 -0.570
O9 #9 -0.430 C10 #10 0.280 C11 #11 0.000 H61 #12 0.400
H62 #13 0.400 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000
H112 #17 0.000 H113 #18 0.000 H2 #19 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 41.10068
Bond Stretching 1.15675
Angle Bending 4.45310
Out-of-Plane Bending -0.30290
Stretch-Bend -0.01878
Bond Torsion
Rotatable Bonds -1.75033
Ring Bonds 0.01287
Total Torsion -1.73746
Nonbonded
vdW Repulsion 17.89161
vdW Attraction -11.48239
Net vdW 6.40922
Electrostatic 31.14074
RMS gradient = 3.34E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 44 63 0 1.709 1.717 -0.008 0.018 3.589
S1 #1 C5 #5 44 63 0 1.717 1.717 0.000 0.000 3.589
C2 #2 N3 #3 63 66 0 1.312 1.313 -0.001 0.000 8.326
C2 #2 H2 #19 63 5 0 1.082 1.080 0.002 0.002 5.531
N3 #3 C4 #4 66 64 0 1.402 1.369 0.033 0.329 4.456
C4 #4 C5 #5 64 63 0 1.392 1.377 0.015 0.117 7.118
C4 #4 C7 #7 64 3 1 1.467 1.431 0.036 0.454 5.288
C5 #5 N6 #6 63 40 0 1.353 1.348 0.005 0.013 6.733
N6 #6 H61 #12 40 28 0 1.022 1.018 0.004 0.006 6.576
N6 #6 H62 #13 40 28 0 1.015 1.018 -0.003 0.003 6.576
C7 #7 O8 #8 3 7 0 1.229 1.222 0.007 0.043 12.950
C7 #7 O9 #9 3 6 0 1.367 1.355 0.012 0.061 5.801
O9 #9 C10 #10 6 1 0 1.433 1.418 0.015 0.078 5.047
C10 #10 C11 #11 1 1 0 1.517 1.508 0.009 0.025 4.258
C10 #10 H101 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #10 H102 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #11 H111 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #11 H112 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #11 H113 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.1568
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.885 88.495 1.390 0.082 1.962
S1 C2 #2 N3 44 63 66 0 116.262 114.516 1.746 0.056 0.854
S1 C2 #2 H2 44 63 5 0 121.542 126.141 -4.599 0.188 0.393
N3 C2 #2 H2 66 63 5 0 122.195 125.134 -2.939 0.124 0.643
C2 N3 #3 C4 63 66 64 0 109.711 103.779 5.932 0.892 1.206
N3 C4 #4 C5 66 64 63 0 114.395 111.621 2.774 0.172 1.038
N3 C4 #4 C7 66 64 3 1 121.645 121.821 -0.176 0.001 0.949
C5 C4 #4 C7 63 64 3 1 123.959 124.890 -0.931 0.016 0.828
S1 C5 #5 C4 44 63 64 0 109.742 108.480 1.262 0.029 0.853
S1 C5 #5 N6 44 63 40 0 120.699 125.881 -5.182 0.575 0.943
C4 C5 #5 N6 64 63 40 0 129.559 130.865 -1.306 0.032 0.845
C5 N6 #6 H61 63 40 28 0 119.235 116.188 3.047 0.133 0.670
C5 N6 #6 H62 63 40 28 0 119.819 116.188 3.631 0.189 0.670
H61 N6 #6 H62 28 40 28 0 114.209 109.160 5.049 0.302 0.560
C4 C7 #7 O8 64 3 7 1 123.664 124.133 -0.469 0.005 1.071
C4 C7 #7 O9 64 3 6 1 112.418 111.993 0.425 0.005 1.267
O8 C7 #7 O9 7 3 6 0 123.917 124.425 -0.508 0.007 1.155
C7 O9 #9 C10 3 6 1 0 116.189 108.055 8.134 1.263 0.923
O9 C10 #10 C11 6 1 1 0 110.226 108.133 2.093 0.094 0.992
O9 C10 #10 H101 6 1 5 0 106.993 108.577 -1.584 0.043 0.781
O9 C10 #10 H102 6 1 5 0 111.383 108.577 2.806 0.132 0.781
C11 C10 #10 H101 1 1 5 0 109.580 110.549 -0.969 0.013 0.636
C11 C10 #10 H102 1 1 5 0 111.501 110.549 0.952 0.013 0.636
H101 C10 #10 H102 5 1 5 0 106.992 108.836 -1.844 0.039 0.516
C10 C11 #11 H111 1 1 5 0 110.545 110.549 -0.004 0.000 0.636
C10 C11 #11 H112 1 1 5 0 111.063 110.549 0.514 0.004 0.636
C10 C11 #11 H113 1 1 5 0 110.768 110.549 0.219 0.001 0.636
H111 C11 #11 H112 5 1 5 0 106.904 108.836 -1.932 0.043 0.516
H111 C11 #11 H113 5 1 5 0 108.834 108.836 -0.002 0.000 0.516
H112 C11 #11 H113 5 1 5 0 108.611 108.836 -0.225 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.4531
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.885 1.390 -0.008 -0.017 0.591
C5 S1 #1 C2 63 44 63 0 89.885 1.390 0.000 0.000 0.591
S1 C2 #2 N3 44 63 66 0 116.262 1.746 -0.008 -0.020 0.542
N3 C2 #2 S1 66 63 44 0 116.262 1.746 -0.001 -0.001 0.365
S1 C2 #2 H2 44 63 5 0 121.542 -4.599 -0.008 0.043 0.446
H2 C2 #2 S1 5 63 44 0 121.542 -4.599 0.002 0.000 -0.015
N3 C2 #2 H2 66 63 5 0 122.195 -2.939 -0.001 0.003 0.464
H2 C2 #2 N3 5 63 66 0 122.195 -2.939 0.002 -0.002 0.110
C2 N3 #3 C4 63 66 64 0 109.711 5.932 -0.001 -0.003 0.213
C4 N3 #3 C2 64 66 63 0 109.711 5.932 0.033 -0.085 -0.173
N3 C4 #4 C5 66 64 63 0 114.395 2.774 0.033 0.018 0.078
C5 C4 #4 N3 63 64 66 0 114.395 2.774 0.015 0.018 0.171
N3 C4 #4 C7 66 64 3 1 121.645 -0.176 0.033 -0.004 0.300
C7 C4 #4 N3 3 64 66 1 121.645 -0.176 0.036 -0.005 0.300
C5 C4 #4 C7 63 64 3 1 123.959 -0.931 0.015 -0.011 0.300
C7 C4 #4 C5 3 64 63 1 123.959 -0.931 0.036 -0.025 0.300
S1 C5 #5 C4 44 63 64 0 109.742 1.262 0.000 0.000 0.581
C4 C5 #5 S1 64 63 44 0 109.742 1.262 0.015 0.021 0.426
S1 C5 #5 N6 44 63 40 0 120.699 -5.182 0.000 -0.001 0.500
N6 C5 #5 S1 40 63 44 0 120.699 -5.182 0.005 -0.020 0.300
C4 C5 #5 N6 64 63 40 0 129.559 -1.306 0.015 -0.015 0.300
N6 C5 #5 C4 40 63 64 0 129.559 -1.306 0.005 -0.005 0.300
C5 N6 #6 H61 63 40 28 0 119.235 3.047 0.005 0.012 0.300
H61 N6 #6 C5 28 40 63 0 119.235 3.047 0.004 0.003 0.100
C5 N6 #6 H62 63 40 28 0 119.819 3.631 0.005 0.014 0.300
H62 N6 #6 C5 28 40 63 0 119.819 3.631 -0.003 -0.002 0.100
H61 N6 #6 H62 28 40 28 0 114.209 5.049 0.004 0.004 0.094
H62 N6 #6 H61 28 40 28 0 114.209 5.049 -0.003 -0.003 0.094
C4 C7 #7 O8 64 3 7 2 123.664 -0.469 0.036 -0.013 0.300
O8 C7 #7 C4 7 3 64 2 123.664 -0.469 0.007 -0.002 0.300
C4 C7 #7 O9 64 3 6 2 112.418 0.425 0.036 0.011 0.300
O9 C7 #7 C4 6 3 64 2 112.418 0.425 0.012 0.004 0.300
O8 C7 #7 O9 7 3 6 0 123.917 -0.508 0.007 -0.005 0.578
O9 C7 #7 O8 6 3 7 0 123.917 -0.508 0.012 -0.008 0.494
C7 O9 #9 C10 3 6 1 0 116.189 8.134 0.012 0.063 0.252
C10 O9 #9 C7 1 6 3 0 116.189 8.134 0.015 -0.047 -0.153
O9 C10 #10 C11 6 1 1 0 110.226 2.093 0.015 0.033 0.417
C11 C10 #10 O9 1 1 6 0 110.226 2.093 0.009 0.008 0.173
O9 C10 #10 H101 6 1 5 0 106.993 -1.584 0.015 -0.026 0.436
H101 C10 #10 O9 5 1 6 0 106.993 -1.584 0.002 0.000 0.013
O9 C10 #10 H102 6 1 5 0 111.383 2.806 0.015 0.046 0.436
H102 C10 #10 O9 5 1 6 0 111.383 2.806 0.003 0.000 0.013
C11 C10 #10 H101 1 1 5 0 109.580 -0.969 0.009 -0.005 0.227
H101 C10 #10 C11 5 1 1 0 109.580 -0.969 0.002 0.000 0.070
C11 C10 #10 H102 1 1 5 0 111.501 0.952 0.009 0.005 0.227
H102 C10 #10 C11 5 1 1 0 111.501 0.952 0.003 0.001 0.070
H101 C10 #10 H102 5 1 5 0 106.992 -1.844 0.002 -0.001 0.115
H102 C10 #10 H101 5 1 5 0 106.992 -1.844 0.003 -0.002 0.115
C10 C11 #11 H111 1 1 5 0 110.545 -0.004 0.009 0.000 0.227
H111 C11 #11 C10 5 1 1 0 110.545 -0.004 0.002 0.000 0.070
C10 C11 #11 H112 1 1 5 0 111.063 0.514 0.009 0.003 0.227
H112 C11 #11 C10 5 1 1 0 111.063 0.514 0.002 0.000 0.070
C10 C11 #11 H113 1 1 5 0 110.768 0.219 0.009 0.001 0.227
H113 C11 #11 C10 5 1 1 0 110.768 0.219 0.001 0.000 0.070
H111 C11 #11 H112 5 1 5 0 106.904 -1.932 0.002 -0.001 0.115
H112 C11 #11 H111 5 1 5 0 106.904 -1.932 0.002 -0.001 0.115
H111 C11 #11 H113 5 1 5 0 108.834 -0.002 0.002 0.000 0.115
H113 C11 #11 H111 5 1 5 0 108.834 -0.002 0.001 0.000 0.115
H112 C11 #11 H113 5 1 5 0 108.611 -0.225 0.002 0.000 0.115
H113 C11 #11 H112 5 1 5 0 108.611 -0.225 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0188
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 N3 H2 #19 44 63 66 5 0.143 0.000 0.055
S1 C2 H2 N3 #3 44 63 5 66 -0.150 0.000 0.055
N3 C2 H2 S1 #1 66 63 5 44 0.151 0.000 0.055
N3 C4 C5 C7 #7 66 64 63 3 0.395 0.000 0.040
N3 C4 C7 C5 #5 66 64 3 63 -0.423 0.000 0.040
C5 C4 C7 N3 #3 63 64 3 66 0.434 0.000 0.040
S1 C5 C4 N6 #6 44 63 64 40 0.163 0.000 0.050
S1 C5 N6 C4 #4 44 63 40 64 -0.179 0.000 0.050
C4 C5 N6 S1 #1 64 63 40 44 0.199 0.000 0.050
C5 N6 H61 H62 #13 63 40 28 28 -26.051 -0.104 -0.007
C5 N6 H62 H61 #12 63 40 28 28 26.213 -0.105 -0.007
H61 N6 H62 C5 #5 28 40 28 63 -24.846 -0.095 -0.007
C4 C7 O8 O9 #9 64 3 7 6 0.315 0.000 0.127
C4 C7 O9 O8 #8 64 3 6 7 -0.283 0.000 0.127
O8 C7 O9 C4 #4 7 3 6 64 0.315 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3029
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 C4 44 63 66 64 0 0.283 0.000 0.000 7.000 0.000
S1 C5 #5 C4 #4 N3 44 63 64 66 0 -0.612 0.001 0.000 7.000 0.000
S1 C5 #5 C4 #4 C7 44 63 64 3 0 178.911 0.003 0.000 7.000 0.000
S1 C5 #5 N6 #6 H61 44 63 40 28 0 -167.082 0.180 0.000 3.600 0.000
S1 C5 #5 N6 #6 H62 44 63 40 28 0 -17.493 0.325 0.000 3.600 0.000
C2 S1 #1 C5 #5 C4 63 44 63 64 0 0.622 0.001 0.000 7.000 0.000
C2 S1 #1 C5 #5 N6 63 44 63 40 0 -179.188 0.001 0.000 7.000 0.000
C2 N3 #3 C4 #4 C5 63 66 64 63 0 0.226 0.000 0.000 7.000 0.000
C2 N3 #3 C4 #4 C7 63 66 64 3 0 -179.310 0.001 0.000 7.000 0.000
N3 C2 #2 S1 #1 C5 66 63 44 63 0 -0.544 0.001 0.000 7.000 0.000
N3 C4 #4 C5 #5 N6 66 64 63 40 0 179.176 0.001 0.000 7.000 0.000
N3 C4 #4 C7 #7 O8 66 64 3 7 1 175.189 0.018 0.000 2.500 0.000
N3 C4 #4 C7 #7 O9 66 64 3 6 1 -4.471 0.015 0.000 2.500 0.000
C4 N3 #3 C2 #2 H2 64 66 63 5 0 -179.886 0.000 0.000 7.000 0.000
C4 C5 #5 N6 #6 H61 64 63 40 28 0 13.149 0.186 0.000 3.600 0.000
C4 C5 #5 N6 #6 H62 64 63 40 28 0 162.739 0.317 0.000 3.600 0.000
C4 C7 #7 O9 #9 C10 64 3 6 1 2 179.657 0.000 0.000 5.500 0.000
C5 S1 #1 C2 #2 H2 63 44 63 5 0 179.624 0.000 0.000 7.000 0.000
C5 C4 #4 C7 #7 O8 63 64 3 7 1 -4.301 0.014 0.000 2.500 0.000
C5 C4 #4 C7 #7 O9 63 64 3 6 1 176.039 0.012 0.000 2.500 0.000
N6 C5 #5 C4 #4 C7 40 63 64 3 0 -1.301 0.004 0.000 7.000 0.000
C7 O9 #9 C10 #10 C11 3 6 1 1 0 86.318 -0.162 -0.547 0.000 0.320
C7 O9 #9 C10 #10 H101 3 6 1 5 0 -154.601 -0.088 0.572 0.000 -0.304
C7 O9 #9 C10 #10 H102 3 6 1 5 0 -37.997 0.421 0.572 0.000 -0.304
O8 C7 #7 O9 #9 C10 7 3 6 1 0 -0.002 -0.253 0.682 7.184 -0.935
O9 C10 #10 C11 #11 H111 6 1 1 5 0 55.930 0.229 -0.654 1.072 0.279
O9 C10 #10 C11 #11 H112 6 1 1 5 0 -62.566 0.368 -0.654 1.072 0.279
O9 C10 #10 C11 #11 H113 6 1 1 5 0 176.650 0.005 -0.654 1.072 0.279
H101 C10 #10 C11 #11 H111 5 1 1 5 0 -61.562 -0.862 0.284 -1.386 0.314
H101 C10 #10 C11 #11 H112 5 1 1 5 0 179.943 0.000 0.284 -1.386 0.314
H101 C10 #10 C11 #11 H113 5 1 1 5 0 59.158 -0.807 0.284 -1.386 0.314
H102 C10 #10 C11 #11 H111 5 1 1 5 0 -179.823 0.000 0.284 -1.386 0.314
H102 C10 #10 C11 #11 H112 5 1 1 5 0 61.682 -0.864 0.284 -1.386 0.314
H102 C10 #10 C11 #11 H113 5 1 1 5 0 -59.103 -0.805 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.7375
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
35.800 6.409 17.892 -11.482 31.141 -1.750
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N6 #6 C2 #2 3.746 -0.044 0.184 -0.228 -13.230 4.055 0.068
N6 #6 N3 #3 3.662 -0.069 0.101 -0.169 33.529 3.767 0.070
C7 #7 S1 #1 3.977 -0.112 0.256 -0.368 -3.988 4.198 0.129
C7 #7 C2 #2 3.606 0.017 0.323 -0.306 12.524 4.095 0.067
C7 #7 N6 #6 3.078 0.604 1.292 -0.688 -56.721 3.938 0.070
O8 #8 S1 #1 4.599 -0.075 0.021 -0.096 3.257 4.040 0.113
O8 #8 N3 #3 3.636 -0.072 0.056 -0.128 21.773 3.559 0.074
O8 #8 C5 #5 2.930 0.979 1.775 -0.796 -5.907 3.916 0.061
O8 #8 N6 #6 2.920 0.562 1.231 -0.670 56.347 3.717 0.070
O9 #9 S1 #1 4.860 -0.060 0.011 -0.071 2.327 4.057 0.117
O9 #9 C2 #2 4.023 -0.061 0.047 -0.109 -7.996 3.936 0.063
O9 #9 N3 #3 2.726 0.974 1.853 -0.880 21.805 3.590 0.074
O9 #9 C5 #5 3.673 -0.047 0.149 -0.197 -3.567 3.936 0.063
C10 #10 N3 #3 4.158 -0.053 0.021 -0.074 -12.491 3.795 0.067
C10 #10 C4 #4 3.678 -0.020 0.239 -0.260 2.641 4.075 0.067
C10 #10 O8 #8 2.698 1.710 2.821 -1.111 -14.463 3.747 0.067
C11 #11 C4 #4 4.395 -0.056 0.025 -0.081 0.000 4.075 0.067
C11 #11 C7 #7 3.141 0.468 1.078 -0.611 0.000 3.961 0.068
C11 #11 O8 #8 3.265 0.038 0.365 -0.326 0.000 3.747 0.067
H61 #12 C4 #4 2.754 0.152 0.399 -0.247 5.016 3.403 0.031
H61 #12 C7 #7 2.833 0.036 0.213 -0.177 37.139 3.299 0.033
H61 #12 O8 #8 2.287 -0.015 0.044 -0.058 -32.390 2.443 0.019
H62 #13 S1 #1 2.820 -0.030 0.026 -0.056 -2.777 2.793 0.030
H62 #13 C4 #4 3.357 -0.031 0.037 -0.068 4.129 3.403 0.031
H101 #14 C7 #7 3.236 -0.001 0.116 -0.117 0.000 3.633 0.027
H102 #15 C4 #4 3.962 -0.023 0.014 -0.037 0.000 3.793 0.025
H102 #15 C7 #7 2.551 0.940 1.478 -0.539 0.000 3.633 0.027
H102 #15 O8 #8 2.436 0.640 1.136 -0.496 0.000 3.280 0.036
H111 #16 C7 #7 3.545 -0.027 0.038 -0.064 0.000 3.633 0.027
H111 #16 O9 #9 2.657 0.214 0.516 -0.303 0.000 3.325 0.035
H111 #16 H101 #14 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H111 #16 H102 #15 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H112 #17 C7 #7 2.951 0.124 0.336 -0.212 0.000 3.633 0.027
H112 #17 O8 #8 2.806 0.046 0.245 -0.200 0.000 3.280 0.036
H112 #17 O9 #9 2.716 0.143 0.406 -0.263 0.000 3.325 0.035
H112 #17 H101 #14 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H112 #17 H102 #15 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H113 #18 O9 #9 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H113 #18 H101 #14 2.488 0.050 0.187 -0.136 0.000 2.970 0.022
H113 #18 H102 #15 2.517 0.037 0.163 -0.127 0.000 2.970 0.022
H2 #19 C4 #4 3.252 0.029 0.163 -0.134 1.597 3.793 0.025
H2 #19 C5 #5 3.482 -0.014 0.072 -0.086 1.311 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-AMINOPROPENENITRILE (AT 97DEG.K) 981051410
New Structure Name/Conformational Index: DESYOP
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N11 #1 NSP N21 #2 NC=C C11 #3 CSP C21 #4 C=C
C31 #5 C=C H211 #6 HNCC H221 #7 HNCC H311 #8 HC
H321 #9 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N11 #1 42 N21 #2 40 C11 #3 4 C21 #4 2
C31 #5 2 H211 #6 28 H221 #7 28 H311 #8 5
H321 #9 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N11 #1 0.000 N21 #2 0.000 C11 #3 0.000 C21 #4 0.000
C31 #5 0.000 H211 #6 0.000 H221 #7 0.000 H311 #8 0.000
H321 #9 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N11 #1 -0.557 N21 #2 -0.900 C11 #3 0.492 C21 #4 0.165
C31 #5 -0.300 H211 #6 0.400 H221 #7 0.400 H311 #8 0.150
H321 #9 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 26.36674
Bond Stretching 0.26903
Angle Bending 0.66103
Out-of-Plane Bending -0.88101
Stretch-Bend 0.02421
Bond Torsion
Rotatable Bonds 1.97944
Ring Bonds 0.00000
Total Torsion 1.97944
Nonbonded
vdW Repulsion 5.21335
vdW Attraction -2.94814
Net vdW 2.26521
Electrostatic 22.04883
RMS gradient = 5.29E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N11 #1 C11 #3 42 4 0 1.161 1.160 0.001 0.001 16.582
N21 #2 C21 #4 40 2 0 1.380 1.370 0.010 0.043 6.110
N21 #2 H211 #6 40 28 0 1.019 1.018 0.001 0.001 6.576
N21 #2 H221 #7 40 28 0 1.016 1.018 -0.002 0.001 6.576
C11 #3 C21 #4 4 2 1 1.437 1.415 0.022 0.197 5.657
C21 #4 C31 #5 2 2 0 1.338 1.333 0.005 0.020 9.505
C31 #5 H311 #8 2 5 0 1.084 1.083 0.001 0.001 5.170
C31 #5 H321 #9 2 5 0 1.087 1.083 0.004 0.005 5.170
TOTAL BOND STRAIN ENERGY = 0.2690
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C21 N21 #2 H211 2 40 28 0 113.739 111.053 2.686 0.119 0.767
C21 N21 #2 H221 2 40 28 0 113.807 111.053 2.754 0.125 0.767
H211 N21 #2 H221 28 40 28 0 112.569 109.160 3.409 0.139 0.560
N11 C11 #3 C21 42 4 2 1 178.677 180.000 -1.323 0.018 0.474
N21 C21 #4 C11 40 2 4 1 115.676 114.355 1.321 0.041 1.083
N21 C21 #4 C31 40 2 2 0 123.821 126.830 -3.009 0.157 0.773
C11 C21 #4 C31 4 2 2 1 120.502 121.053 -0.551 0.006 0.902
C21 C31 #5 H311 2 2 5 0 121.457 121.004 0.453 0.002 0.535
C21 C31 #5 H321 2 2 5 0 121.504 121.004 0.500 0.003 0.535
H311 C31 #5 H321 5 2 5 0 117.034 119.523 -2.489 0.050 0.365
TOTAL ANGLE STRAIN ENERGY = 0.6610
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C21 N21 #2 H211 2 40 28 0 113.739 2.686 0.010 0.023 0.342
H211 N21 #2 C21 28 40 2 0 113.739 2.686 0.001 0.001 0.156
C21 N21 #2 H221 2 40 28 0 113.807 2.754 0.010 0.024 0.342
H221 N21 #2 C21 28 40 2 0 113.807 2.754 -0.002 -0.002 0.156
H211 N21 #2 H221 28 40 28 0 112.569 3.409 0.001 0.001 0.094
H221 N21 #2 H211 28 40 28 0 112.569 3.409 -0.002 -0.001 0.094
N21 C21 #4 C11 40 2 4 1 115.676 1.321 0.010 0.010 0.300
C11 C21 #4 N21 4 2 40 1 115.676 1.321 0.022 0.022 0.300
N21 C21 #4 C31 40 2 2 0 123.821 -3.009 0.010 -0.030 0.390
C31 C21 #4 N21 2 2 40 0 123.821 -3.009 0.005 -0.012 0.289
C11 C21 #4 C31 4 2 2 2 120.502 -0.551 0.022 -0.009 0.300
C31 C21 #4 C11 2 2 4 2 120.502 -0.551 0.005 -0.002 0.300
C21 C31 #5 H311 2 2 5 0 121.457 0.453 0.005 0.001 0.207
H311 C31 #5 C21 5 2 2 0 121.457 0.453 0.001 0.000 0.157
C21 C31 #5 H321 2 2 5 0 121.504 0.500 0.005 0.001 0.207
H321 C31 #5 C21 5 2 2 0 121.504 0.500 0.004 0.001 0.157
H311 C31 #5 H321 5 2 5 0 117.034 -2.489 0.001 -0.001 0.140
H321 C31 #5 H311 5 2 5 0 117.034 -2.489 0.004 -0.003 0.140
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0242
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C21 N21 H211 H221 #7 2 40 28 28 43.906 -0.296 -0.007
C21 N21 H221 H211 #6 2 40 28 28 -43.935 -0.296 -0.007
H211 N21 H221 C21 #4 28 40 28 2 43.428 -0.289 -0.007
N21 C21 C11 C31 #5 40 2 4 2 -0.377 0.000 0.020
N21 C21 C31 C11 #3 40 2 2 4 0.409 0.000 0.020
C11 C21 C31 N21 #2 4 2 2 40 -0.395 0.000 0.020
C21 C31 H311 H321 #9 2 2 5 5 -0.774 0.000 0.006
C21 C31 H321 H311 #8 2 2 5 5 0.774 0.000 0.006
H311 C31 H321 C21 #4 5 2 5 2 -0.741 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8810
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N21 C21 #4 C31 #5 H311 40 2 2 5 0 0.934 0.003 0.000 12.000 0.000
N21 C21 #4 C31 #5 H321 40 2 2 5 0 -179.974 0.000 0.000 12.000 0.000
C11 C21 #4 N21 #2 H211 4 2 40 28 2 -26.834 0.734 0.000 3.600 0.000
C11 C21 #4 N21 #2 H221 4 2 40 28 2 -157.548 0.525 0.000 3.600 0.000
C11 C21 #4 C31 #5 H311 4 2 2 5 0 -179.541 0.001 0.000 12.000 0.000
C11 C21 #4 C31 #5 H321 4 2 2 5 0 -0.449 0.001 0.000 12.000 0.000
C31 C21 #4 N21 #2 H211 2 2 40 28 0 152.712 0.562 0.000 3.756 -0.530
C31 C21 #4 N21 #2 H221 2 2 40 28 0 21.998 0.154 0.000 3.756 -0.530
TOTAL TORSION STRAIN ENERGY = 1.9794
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
26.293 2.265 5.213 -2.948 22.049 1.979
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N21 #2 N11 #1 3.424 0.019 0.350 -0.331 35.943 3.890 0.072
C31 #5 N11 #1 3.479 0.078 0.445 -0.368 11.793 4.055 0.068
H211 #6 C11 #3 2.493 0.617 1.073 -0.456 19.278 3.384 0.032
H211 #6 C31 #5 3.222 -0.027 0.063 -0.090 -9.135 3.403 0.031
H221 #7 C11 #3 3.255 -0.030 0.052 -0.081 14.835 3.384 0.032
H221 #7 C31 #5 2.571 0.442 0.827 -0.385 -11.402 3.403 0.031
H311 #8 N21 #2 2.682 0.442 0.816 -0.374 -12.308 3.563 0.030
H311 #8 C11 #3 3.409 -0.009 0.086 -0.096 5.315 3.763 0.025
H311 #8 H221 #7 2.448 0.008 0.108 -0.100 7.977 2.792 0.021
H321 #9 N11 #1 3.491 -0.029 0.039 -0.068 -7.837 3.563 0.030
H321 #9 N21 #2 3.384 -0.026 0.057 -0.083 -9.792 3.563 0.030
H321 #9 C11 #3 2.654 0.816 1.294 -0.478 6.798 3.763 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-ETHYL-1,4-DIHYDRO-4-OXO(1,3)DIOXOLO(4,5G)CINNOLINE-3-CARB 981051410
New Structure Name/Conformational Index: DEWHOC
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 6
PI PAIR ON O OR S 7
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=C N2 #2 N=C O1 #3 OC=O O2 #4 O=CO
O3 #5 O=CR O4 #6 OC=C O5 #7 OC=C C1 #8 COO
C2 #9 C=N C3 #10 C=OR C4 #11 CB C5 #12 CB
C6 #13 CB C7 #14 CR C8 #15 CB C9 #16 CB
C10 #17 CB C11 #18 CR C12 #19 CR H1 #20 HOCO
H5 #21 HC H71 #22 HC H72 #23 HC H9 #24 HC
H111 #25 HC H112 #26 HC H121 #27 HC H122 #28 HC
H123 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 40 N2 #2 9 O1 #3 6 O2 #4 7
O3 #5 7 O4 #6 6 O5 #7 6 C1 #8 3
C2 #9 3 C3 #10 3 C4 #11 37 C5 #12 37
C6 #13 37 C7 #14 1 C8 #15 37 C9 #16 37
C10 #17 37 C11 #18 1 C12 #19 1 H1 #20 24
H5 #21 5 H71 #22 5 H72 #23 5 H9 #24 5
H111 #25 5 H112 #26 5 H121 #27 5 H122 #28 5
H123 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000
C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000
H5 #21 0.000 H71 #22 0.000 H72 #23 0.000 H9 #24 0.000
H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000
H123 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.427 N2 #2 -0.492 O1 #3 -0.650 O2 #4 -0.570
O3 #5 -0.570 O4 #6 -0.363 O5 #7 -0.363 C1 #8 0.720
C2 #9 0.450 C3 #10 0.484 C4 #11 0.086 C5 #12 -0.150
C6 #13 0.083 C7 #14 0.560 C8 #15 0.083 C9 #16 -0.150
C10 #17 0.100 C11 #18 0.369 C12 #19 0.000 H1 #20 0.500
H5 #21 0.150 H71 #22 0.000 H72 #23 0.000 H9 #24 0.150
H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000
H123 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 87.84015
Bond Stretching 3.21869
Angle Bending 20.66047
Out-of-Plane Bending -0.01243
Stretch-Bend 0.83020
Bond Torsion
Rotatable Bonds -0.85918
Ring Bonds 1.78619
Total Torsion 0.92701
Nonbonded
vdW Repulsion 67.33161
vdW Attraction -33.81965
Net vdW 33.51197
Electrostatic 28.70425
RMS gradient = 2.86E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 40 9 0 1.369 1.352 0.017 0.084 4.382
N1 #1 C10 #17 40 37 0 1.403 1.398 0.005 0.010 6.168
N1 #1 C11 #18 40 1 0 1.471 1.446 0.025 0.211 4.922
N2 #2 C2 #9 9 3 0 1.302 1.290 0.012 0.094 10.077
O1 #3 C1 #8 6 3 0 1.344 1.355 -0.011 0.053 5.801
O1 #3 H1 #20 6 24 0 0.988 0.981 0.007 0.028 7.403
O2 #4 C1 #8 7 3 0 1.218 1.222 -0.004 0.013 12.950
O3 #5 C3 #10 7 3 0 1.226 1.222 0.004 0.014 12.950
O4 #6 C6 #13 6 37 0 1.358 1.376 -0.018 0.136 5.614
O4 #6 C7 #14 6 1 0 1.443 1.418 0.025 0.223 5.047
O5 #7 C7 #14 6 1 0 1.444 1.418 0.026 0.228 5.047
O5 #7 C8 #15 6 37 0 1.360 1.376 -0.016 0.103 5.614
C1 #8 C2 #9 3 3 1 1.537 1.489 0.048 0.658 4.418
C2 #9 C3 #10 3 3 1 1.494 1.489 0.005 0.009 4.418
C3 #10 C4 #11 3 37 1 1.460 1.457 0.003 0.003 4.488
C4 #11 C5 #12 37 37 0 1.403 1.374 0.029 0.317 5.573
C4 #11 C10 #17 37 37 0 1.412 1.374 0.038 0.532 5.573
C5 #12 C6 #13 37 37 0 1.372 1.374 -0.002 0.001 5.573
C5 #12 H5 #21 37 5 0 1.085 1.084 0.001 0.000 5.306
C6 #13 C8 #15 37 37 0 1.372 1.374 -0.002 0.002 5.573
C7 #14 H71 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #14 H72 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #15 C9 #16 37 37 0 1.384 1.374 0.010 0.037 5.573
C9 #16 C10 #17 37 37 0 1.406 1.374 0.032 0.390 5.573
C9 #16 H9 #24 37 5 0 1.083 1.084 -0.001 0.000 5.306
C11 #18 C12 #19 1 1 0 1.521 1.508 0.013 0.053 4.258
C11 #18 H111 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #18 H112 #26 1 5 0 1.098 1.093 0.005 0.008 4.766
C12 #19 H121 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #19 H122 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #19 H123 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.2187
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C10 9 40 37 0 123.055 112.751 10.304 2.670 1.236
N2 N1 #1 C11 9 40 1 0 114.177 113.198 0.979 0.025 1.203
C10 N1 #1 C11 37 40 1 0 122.306 107.349 14.957 3.668 0.835
N1 N2 #2 C2 40 9 3 0 120.962 109.440 11.522 3.653 1.365
C1 O1 #3 H1 3 6 24 0 114.530 111.948 2.582 0.084 0.583
C6 O4 #6 C7 37 6 1 0 100.941 102.846 -1.905 0.087 1.075
C7 O5 #7 C8 1 6 37 0 100.958 102.846 -1.888 0.085 1.075
O1 C1 #8 O2 6 3 7 0 122.953 124.425 -1.472 0.055 1.155
O1 C1 #8 C2 6 3 3 1 114.937 103.030 11.907 2.665 0.935
O2 C1 #8 C2 7 3 3 1 122.109 117.024 5.085 0.502 0.919
N2 C2 #9 C1 9 3 3 1 117.610 115.704 1.906 0.082 1.050
N2 C2 #9 C3 9 3 3 1 120.718 115.704 5.014 0.558 1.050
C1 C2 #9 C3 3 3 3 2 121.672 121.775 -0.103 0.000 0.822
O3 C3 #10 C2 7 3 3 1 118.318 117.024 1.294 0.033 0.919
O3 C3 #10 C4 7 3 37 1 123.511 119.968 3.543 0.197 0.734
C2 C3 #10 C4 3 3 37 2 118.170 114.949 3.221 0.207 0.932
C3 C4 #11 C5 3 37 37 1 119.703 114.475 5.228 0.461 0.798
C3 C4 #11 C10 3 37 37 1 116.897 114.475 2.422 0.101 0.798
C5 C4 #11 C10 37 37 37 0 123.400 119.977 3.423 0.168 0.669
C4 C5 #12 C6 37 37 37 0 116.915 119.977 -3.062 0.140 0.669
C4 C5 #12 H5 37 37 5 0 122.026 120.571 1.455 0.026 0.563
C6 C5 #12 H5 37 37 5 0 121.059 120.571 0.488 0.003 0.563
O4 C6 #13 C5 6 37 37 0 126.080 116.495 9.585 1.819 0.968
O4 C6 #13 C8 6 37 37 0 112.562 116.495 -3.933 0.337 0.968
C5 C6 #13 C8 37 37 37 0 121.358 119.977 1.381 0.028 0.669
O4 C7 #14 O5 6 1 6 0 113.194 111.368 1.826 0.083 1.156
O4 C7 #14 H71 6 1 5 0 108.692 108.577 0.115 0.000 0.781
O4 C7 #14 H72 6 1 5 0 108.693 108.577 0.116 0.000 0.781
O5 C7 #14 H71 6 1 5 0 108.683 108.577 0.106 0.000 0.781
O5 C7 #14 H72 6 1 5 0 108.683 108.577 0.106 0.000 0.781
H71 C7 #14 H72 5 1 5 0 108.815 108.836 -0.021 0.000 0.516
O5 C8 #15 C6 6 37 37 0 112.345 116.495 -4.150 0.376 0.968
O5 C8 #15 C9 6 37 37 0 125.521 116.495 9.026 1.620 0.968
C6 C8 #15 C9 37 37 37 0 122.134 119.977 2.157 0.067 0.669
C8 C9 #16 C10 37 37 37 0 119.265 119.977 -0.712 0.007 0.669
C8 C9 #16 H9 37 37 5 0 118.158 120.571 -2.413 0.073 0.563
C10 C9 #16 H9 37 37 5 0 122.576 120.571 2.005 0.049 0.563
N1 C10 #17 C4 40 37 37 0 119.825 121.633 -1.808 0.076 1.045
N1 C10 #17 C9 40 37 37 0 123.243 121.633 1.610 0.059 1.045
C4 C10 #17 C9 37 37 37 0 116.928 119.977 -3.049 0.139 0.669
N1 C11 #18 C12 40 1 1 0 111.033 108.678 2.355 0.135 1.130
N1 C11 #18 H111 40 1 5 0 111.655 109.870 1.785 0.050 0.719
N1 C11 #18 H112 40 1 5 0 109.166 109.870 -0.704 0.008 0.719
C12 C11 #18 H111 1 1 5 0 111.003 110.549 0.454 0.003 0.636
C12 C11 #18 H112 1 1 5 0 108.566 110.549 -1.983 0.056 0.636
H111 C11 #18 H112 5 1 5 0 105.194 108.836 -3.642 0.154 0.516
C11 C12 #19 H121 1 1 5 0 110.217 110.549 -0.332 0.002 0.636
C11 C12 #19 H122 1 1 5 0 111.654 110.549 1.105 0.017 0.636
C11 C12 #19 H123 1 1 5 0 111.003 110.549 0.454 0.003 0.636
H121 C12 #19 H122 5 1 5 0 108.044 108.836 -0.792 0.007 0.516
H121 C12 #19 H123 5 1 5 0 108.098 108.836 -0.738 0.006 0.516
H122 C12 #19 H123 5 1 5 0 107.691 108.836 -1.145 0.015 0.516
TOTAL ANGLE STRAIN ENERGY = 20.6605
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C10 9 40 37 0 123.055 10.304 0.017 0.129 0.300
C10 N1 #1 N2 37 40 9 0 123.055 10.304 0.005 0.036 0.300
N2 N1 #1 C11 9 40 1 0 114.177 0.979 0.017 0.012 0.300
C11 N1 #1 N2 1 40 9 0 114.177 0.979 0.025 0.018 0.300
C10 N1 #1 C11 37 40 1 0 122.306 14.957 0.005 0.103 0.590
C11 N1 #1 C10 1 40 37 0 122.306 14.957 0.025 0.144 0.153
N1 N2 #2 C2 40 9 3 0 120.962 11.522 0.017 0.144 0.300
C2 N2 #2 N1 3 9 40 0 120.962 11.522 0.012 0.100 0.300
C1 O1 #3 H1 3 6 24 0 114.530 2.582 -0.011 -0.015 0.215
H1 O1 #3 C1 24 6 3 0 114.530 2.582 0.007 0.003 0.064
C6 O4 #6 C7 37 6 1 0 100.941 -1.905 -0.018 0.032 0.375
C7 O4 #6 C6 1 6 37 0 100.941 -1.905 0.025 -0.020 0.163
C7 O5 #7 C8 1 6 37 0 100.958 -1.888 0.026 -0.020 0.163
C8 O5 #7 C7 37 6 1 0 100.958 -1.888 -0.016 0.028 0.375
O1 C1 #8 O2 6 3 7 0 122.953 -1.472 -0.011 0.020 0.494
O2 C1 #8 O1 7 3 6 0 122.953 -1.472 -0.004 0.008 0.578
O1 C1 #8 C2 6 3 3 1 114.937 11.907 -0.011 -0.222 0.668
C2 C1 #8 O1 3 3 6 1 114.937 11.907 0.048 0.094 0.066
O2 C1 #8 C2 7 3 3 1 122.109 5.085 -0.004 -0.041 0.866
C2 C1 #8 O2 3 3 7 1 122.109 5.085 0.048 -0.057 -0.093
N2 C2 #9 C1 9 3 3 1 117.610 1.906 0.012 0.017 0.300
C1 C2 #9 N2 3 3 9 1 117.610 1.906 0.048 0.068 0.300
N2 C2 #9 C3 9 3 3 1 120.718 5.014 0.012 0.044 0.300
C3 C2 #9 N2 3 3 9 1 120.718 5.014 0.005 0.021 0.300
C1 C2 #9 C3 3 3 3 3 121.672 -0.103 0.048 -0.004 0.300
C3 C2 #9 C1 3 3 3 3 121.672 -0.103 0.005 0.000 0.300
O3 C3 #10 C2 7 3 3 1 118.318 1.294 0.004 0.011 0.866
C2 C3 #10 O3 3 3 7 1 118.318 1.294 0.005 -0.002 -0.093
O3 C3 #10 C4 7 3 37 2 123.511 3.543 0.004 0.025 0.707
C4 C3 #10 O3 37 3 7 2 123.511 3.543 0.003 0.000 0.007
C2 C3 #10 C4 3 3 37 3 118.170 3.221 0.005 0.013 0.300
C4 C3 #10 C2 37 3 3 3 118.170 3.221 0.003 0.007 0.300
C3 C4 #11 C5 3 37 37 1 119.703 5.228 0.003 0.007 0.179
C5 C4 #11 C3 37 37 3 1 119.703 5.228 0.029 0.083 0.217
C3 C4 #11 C10 3 37 37 1 116.897 2.422 0.003 0.003 0.179
C10 C4 #11 C3 37 37 3 1 116.897 2.422 0.038 0.050 0.217
C5 C4 #11 C10 37 37 37 0 123.400 3.423 0.029 -0.102 -0.411
C10 C4 #11 C5 37 37 37 0 123.400 3.423 0.038 -0.134 -0.411
C4 C5 #12 C6 37 37 37 0 116.915 -3.062 0.029 0.092 -0.411
C6 C5 #12 C4 37 37 37 0 116.915 -3.062 -0.002 -0.005 -0.411
C4 C5 #12 H5 37 37 5 0 122.026 1.455 0.029 0.026 0.250
H5 C5 #12 C4 5 37 37 0 122.026 1.455 0.001 0.001 0.279
C6 C5 #12 H5 37 37 5 0 121.059 0.488 -0.002 -0.001 0.250
H5 C5 #12 C6 5 37 37 0 121.059 0.488 0.001 0.000 0.279
O4 C6 #13 C5 6 37 37 0 126.080 9.585 -0.018 -0.360 0.830
C5 C6 #13 O4 37 37 6 0 126.080 9.585 -0.002 -0.014 0.339
O4 C6 #13 C8 6 37 37 0 112.562 -3.933 -0.018 0.148 0.830
C8 C6 #13 O4 37 37 6 0 112.562 -3.933 -0.002 0.007 0.339
C5 C6 #13 C8 37 37 37 0 121.358 1.381 -0.002 0.002 -0.411
C8 C6 #13 C5 37 37 37 0 121.358 1.381 -0.002 0.003 -0.411
O4 C7 #14 O5 6 1 6 0 113.194 1.826 0.025 0.037 0.320
O5 C7 #14 O4 6 1 6 0 113.194 1.826 0.026 0.038 0.320
O4 C7 #14 H71 6 1 5 0 108.692 0.115 0.025 0.003 0.436
H71 C7 #14 O4 5 1 6 0 108.692 0.115 0.003 0.000 0.013
O4 C7 #14 H72 6 1 5 0 108.693 0.116 0.025 0.003 0.436
H72 C7 #14 O4 5 1 6 0 108.693 0.116 0.003 0.000 0.013
O5 C7 #14 H71 6 1 5 0 108.683 0.106 0.026 0.003 0.436
H71 C7 #14 O5 5 1 6 0 108.683 0.106 0.003 0.000 0.013
O5 C7 #14 H72 6 1 5 0 108.683 0.106 0.026 0.003 0.436
H72 C7 #14 O5 5 1 6 0 108.683 0.106 0.003 0.000 0.013
H71 C7 #14 H72 5 1 5 0 108.815 -0.021 0.003 0.000 0.115
H72 C7 #14 H71 5 1 5 0 108.815 -0.021 0.003 0.000 0.115
O5 C8 #15 C6 6 37 37 0 112.345 -4.150 -0.016 0.136 0.830
C6 C8 #15 O5 37 37 6 0 112.345 -4.150 -0.002 0.007 0.339
O5 C8 #15 C9 6 37 37 0 125.521 9.026 -0.016 -0.296 0.830
C9 C8 #15 O5 37 37 6 0 125.521 9.026 0.010 0.075 0.339
C6 C8 #15 C9 37 37 37 0 122.134 2.157 -0.002 0.004 -0.411
C9 C8 #15 C6 37 37 37 0 122.134 2.157 0.010 -0.022 -0.411
C8 C9 #16 C10 37 37 37 0 119.265 -0.712 0.010 0.007 -0.411
C10 C9 #16 C8 37 37 37 0 119.265 -0.712 0.032 0.024 -0.411
C8 C9 #16 H9 37 37 5 0 118.158 -2.413 0.010 -0.015 0.250
H9 C9 #16 C8 5 37 37 0 118.158 -2.413 -0.001 0.001 0.279
C10 C9 #16 H9 37 37 5 0 122.576 2.005 0.032 0.041 0.250
H9 C9 #16 C10 5 37 37 0 122.576 2.005 -0.001 -0.001 0.279
N1 C10 #17 C4 40 37 37 0 119.825 -1.808 0.005 -0.019 0.901
C4 C10 #17 N1 37 37 40 0 119.825 -1.808 0.038 -0.074 0.429
N1 C10 #17 C9 40 37 37 0 123.243 1.610 0.005 0.017 0.901
C9 C10 #17 N1 37 37 40 0 123.243 1.610 0.032 0.056 0.429
C4 C10 #17 C9 37 37 37 0 116.928 -3.049 0.038 0.119 -0.411
C9 C10 #17 C4 37 37 37 0 116.928 -3.049 0.032 0.101 -0.411
N1 C11 #18 C12 40 1 1 0 111.033 2.355 0.025 0.044 0.300
C12 C11 #18 N1 1 1 40 0 111.033 2.355 0.013 0.024 0.300
N1 C11 #18 H111 40 1 5 0 111.655 1.785 0.025 0.038 0.335
H111 C11 #18 N1 5 1 40 0 111.655 1.785 0.002 0.000 0.023
N1 C11 #18 H112 40 1 5 0 109.166 -0.704 0.025 -0.015 0.335
H112 C11 #18 N1 5 1 40 0 109.166 -0.704 0.005 0.000 0.023
C12 C11 #18 H111 1 1 5 0 111.003 0.454 0.013 0.003 0.227
H111 C11 #18 C12 5 1 1 0 111.003 0.454 0.002 0.000 0.070
C12 C11 #18 H112 1 1 5 0 108.566 -1.983 0.013 -0.015 0.227
H112 C11 #18 C12 5 1 1 0 108.566 -1.983 0.005 -0.002 0.070
H111 C11 #18 H112 5 1 5 0 105.194 -3.642 0.002 -0.002 0.115
H112 C11 #18 H111 5 1 5 0 105.194 -3.642 0.005 -0.005 0.115
C11 C12 #19 H121 1 1 5 0 110.217 -0.332 0.013 -0.003 0.227
H121 C12 #19 C11 5 1 1 0 110.217 -0.332 0.001 0.000 0.070
C11 C12 #19 H122 1 1 5 0 111.654 1.105 0.013 0.008 0.227
H122 C12 #19 C11 5 1 1 0 111.654 1.105 0.001 0.000 0.070
C11 C12 #19 H123 1 1 5 0 111.003 0.454 0.013 0.003 0.227
H123 C12 #19 C11 5 1 1 0 111.003 0.454 0.002 0.000 0.070
H121 C12 #19 H122 5 1 5 0 108.044 -0.792 0.001 0.000 0.115
H122 C12 #19 H121 5 1 5 0 108.044 -0.792 0.001 0.000 0.115
H121 C12 #19 H123 5 1 5 0 108.098 -0.738 0.001 0.000 0.115
H123 C12 #19 H121 5 1 5 0 108.098 -0.738 0.002 0.000 0.115
H122 C12 #19 H123 5 1 5 0 107.691 -1.145 0.001 0.000 0.115
H123 C12 #19 H122 5 1 5 0 107.691 -1.145 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8302
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C10 C11 #18 9 40 37 1 6.965 -0.005 -0.005
N2 N1 C11 C10 #17 9 40 1 37 -6.396 -0.004 -0.005
C10 N1 C11 N2 #2 37 40 1 9 6.907 -0.005 -0.005
O1 C1 O2 C2 #9 6 3 7 3 0.000 0.000 0.127
O1 C1 C2 O2 #4 6 3 3 7 0.000 0.000 0.127
O2 C1 C2 O1 #3 7 3 3 6 0.000 0.000 0.127
N2 C2 C1 C3 #10 9 3 3 3 0.159 0.000 0.130
N2 C2 C3 C1 #8 9 3 3 3 -0.164 0.000 0.130
C1 C2 C3 N2 #2 3 3 3 9 0.166 0.000 0.130
O3 C3 C2 C4 #11 7 3 3 37 -0.330 0.000 0.130
O3 C3 C4 C2 #9 7 3 37 3 0.349 0.000 0.130
C2 C3 C4 O3 #5 3 3 37 7 -0.330 0.000 0.130
C3 C4 C5 C10 #17 3 37 37 37 0.000 0.000 0.027
C3 C4 C10 C5 #12 3 37 37 37 0.000 0.000 0.027
C5 C4 C10 C3 #10 37 37 37 3 0.000 0.000 0.027
C4 C5 C6 H5 #21 37 37 37 5 -0.064 0.000 0.015
C4 C5 H5 C6 #13 37 37 5 37 0.067 0.000 0.015
C6 C5 H5 C4 #11 37 37 5 37 -0.067 0.000 0.015
O4 C6 C5 C8 #15 6 37 37 37 0.000 0.000 0.048
O4 C6 C8 C5 #12 6 37 37 37 0.000 0.000 0.048
C5 C6 C8 O4 #6 37 37 37 6 0.000 0.000 0.048
O5 C8 C6 C9 #16 6 37 37 37 0.000 0.000 0.048
O5 C8 C9 C6 #13 6 37 37 37 0.000 0.000 0.048
C6 C8 C9 O5 #7 37 37 37 6 0.000 0.000 0.048
C8 C9 C10 H9 #24 37 37 37 5 -0.134 0.000 0.015
C8 C9 H9 C10 #17 37 37 5 37 0.133 0.000 0.015
C10 C9 H9 C8 #15 37 37 5 37 -0.139 0.000 0.015
N1 C10 C4 C9 #16 40 37 37 37 -0.671 0.000 0.046
N1 C10 C9 C4 #11 40 37 37 37 0.696 0.000 0.046
C4 C10 C9 N1 #1 37 37 37 40 -0.653 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0124
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C2 #9 C1 40 9 3 3 0 -179.830 0.000 0.000 16.000 0.000
N1 N2 #2 C2 #9 C3 40 9 3 3 0 0.356 0.001 0.000 16.000 0.000
N1 C10 #17 C4 #11 C3 40 37 37 3 0 -0.844 0.002 0.000 7.000 0.000
N1 C10 #17 C4 #11 C5 40 37 37 37 0 179.112 0.002 0.000 7.000 0.000
N1 C10 #17 C9 #16 C8 40 37 37 37 0 -179.249 0.001 0.000 7.000 0.000
N1 C10 #17 C9 #16 H9 40 37 37 5 0 0.911 0.002 0.000 7.000 0.000
N1 C11 #18 C12 #19 H121 40 1 1 5 0 -178.124 0.001 0.000 0.000 0.300
N1 C11 #18 C12 #19 H122 40 1 1 5 0 61.786 0.001 0.000 0.000 0.300
N1 C11 #18 C12 #19 H123 40 1 1 5 0 -58.389 0.001 0.000 0.000 0.300
N2 N1 #1 C10 #17 C4 9 40 37 37 0 5.858 0.042 0.000 4.000 0.000
N2 N1 #1 C10 #17 C9 9 40 37 37 0 -174.944 0.031 0.000 4.000 0.000
N2 N1 #1 C11 #18 C12 9 40 1 1 0 89.187 0.120 0.000 0.000 0.250
N2 N1 #1 C11 #18 H111 9 40 1 5 0 -146.352 0.149 0.000 0.000 0.250
N2 N1 #1 C11 #18 H112 9 40 1 5 0 -30.469 0.122 0.000 0.000 0.250
N2 C2 #9 C1 #8 O1 9 3 3 6 1 174.991 0.005 0.000 0.600 0.000
N2 C2 #9 C1 #8 O2 9 3 3 7 1 -4.981 0.005 0.000 0.600 0.000
N2 C2 #9 C3 #10 O3 9 3 3 7 1 -176.006 0.003 0.000 0.600 0.000
N2 C2 #9 C3 #10 C4 9 3 3 37 1 4.368 0.003 0.000 0.600 0.000
O1 C1 #8 C2 #9 C3 6 3 3 3 1 -5.197 0.005 0.000 0.600 0.000
O2 C1 #8 O1 #3 H1 7 3 6 24 0 -178.439 0.005 1.662 6.152 -0.058
O2 C1 #8 C2 #9 C3 7 3 3 3 1 174.832 0.005 0.000 0.600 0.000
O3 C3 #10 C2 #9 C1 7 3 3 3 1 4.187 0.003 0.000 0.600 0.000
O3 C3 #10 C4 #11 C5 7 3 37 37 1 -3.485 0.008 0.000 2.256 0.000
O3 C3 #10 C4 #11 C10 7 3 37 37 1 176.472 0.009 0.000 2.256 0.000
O4 C6 #13 C5 #12 C4 6 37 37 37 0 179.893 0.000 0.000 7.000 0.000
O4 C6 #13 C5 #12 H5 6 37 37 5 0 -0.033 0.000 0.000 7.000 0.000
O4 C6 #13 C8 #15 O5 6 37 37 6 0 -0.005 0.000 0.000 7.000 0.000
O4 C6 #13 C8 #15 C9 6 37 37 37 0 179.944 0.000 0.000 7.000 0.000
O4 C7 #14 O5 #7 C8 6 1 6 37 5 -0.035 0.400 0.000 -0.200 0.400
O5 C7 #14 O4 #6 C6 6 1 6 37 5 0.032 0.400 0.000 -0.200 0.400
O5 C8 #15 C6 #13 C5 6 37 37 37 0 179.976 0.000 0.000 7.000 0.000
O5 C8 #15 C9 #16 C10 6 37 37 37 0 -179.923 0.000 0.000 7.000 0.000
O5 C8 #15 C9 #16 H9 6 37 37 5 0 -0.076 0.000 0.000 7.000 0.000
C1 C2 #9 C3 #10 C4 3 3 3 37 1 -175.438 0.004 0.000 0.600 0.000
C2 N2 #2 N1 #1 C10 3 9 40 37 0 -5.628 0.035 0.000 3.600 0.000
C2 N2 #2 N1 #1 C11 3 9 40 1 0 -177.989 0.004 0.000 3.600 0.000
C2 C1 #8 O1 #3 H1 3 3 6 24 2 1.590 1.760 1.663 4.073 0.094
C2 C3 #10 C4 #11 C5 3 3 37 37 1 176.120 0.011 0.000 2.500 0.000
C2 C3 #10 C4 #11 C10 3 3 37 37 1 -3.924 0.012 0.000 2.500 0.000
C3 C4 #11 C5 #12 C6 3 37 37 37 0 -179.853 0.000 0.000 7.000 0.000
C3 C4 #11 C5 #12 H5 3 37 37 5 0 0.072 0.000 0.000 7.000 0.000
C3 C4 #11 C10 #17 C9 3 37 37 37 0 179.909 0.000 0.000 7.000 0.000
C4 C5 #12 C6 #13 C8 37 37 37 37 0 -0.086 0.000 0.000 7.000 0.000
C4 C10 #17 N1 #1 C11 37 37 40 1 0 177.609 0.009 0.000 4.336 0.370
C4 C10 #17 C9 #16 C8 37 37 37 37 0 -0.029 0.000 0.000 7.000 0.000
C4 C10 #17 C9 #16 H9 37 37 37 5 0 -179.870 0.000 0.000 7.000 0.000
C5 C4 #11 C10 #17 C9 37 37 37 37 0 -0.136 0.000 0.000 7.000 0.000
C5 C6 #13 O4 #6 C7 37 37 6 1 0 -179.996 0.000 0.000 4.382 0.000
C5 C6 #13 C8 #15 C9 37 37 37 37 0 -0.075 0.000 0.000 7.000 0.000
C6 O4 #6 C7 #14 H71 37 6 1 5 0 120.887 0.106 0.000 0.000 0.106
C6 O4 #6 C7 #14 H72 37 6 1 5 0 -120.824 0.106 0.000 0.000 0.106
C6 C5 #12 C4 #11 C10 37 37 37 37 0 0.194 0.000 0.000 7.000 0.000
C6 C8 #15 O5 #7 C7 37 37 6 1 5 0.024 0.000 0.000 3.600 0.000
C6 C8 #15 C9 #16 C10 37 37 37 37 0 0.134 0.000 0.000 7.000 0.000
C6 C8 #15 C9 #16 H9 37 37 37 5 0 179.981 0.000 0.000 7.000 0.000
C7 O4 #6 C6 #13 C8 1 6 37 37 5 -0.016 0.000 0.000 3.600 0.000
C7 O5 #7 C8 #15 C9 1 6 37 37 0 -179.924 0.000 0.000 4.382 0.000
C8 O5 #7 C7 #14 H71 37 6 1 5 0 -120.895 0.106 0.000 0.000 0.106
C8 O5 #7 C7 #14 H72 37 6 1 5 0 120.827 0.106 0.000 0.000 0.106
C8 C6 #13 C5 #12 H5 37 37 37 5 0 179.989 0.000 0.000 7.000 0.000
C9 C10 #17 N1 #1 C11 37 37 40 1 0 -3.193 0.381 0.000 4.336 0.370
C10 N1 #1 C11 #18 C12 37 40 1 1 0 -83.239 0.082 0.000 0.000 0.250
C10 N1 #1 C11 #18 H111 37 40 1 5 0 41.222 0.073 0.000 0.000 0.329
C10 N1 #1 C11 #18 H112 37 40 1 5 0 157.105 0.105 0.000 0.000 0.329
C10 C4 #11 C5 #12 H5 37 37 37 5 0 -179.882 0.000 0.000 7.000 0.000
H111 C11 #18 C12 #19 H121 5 1 1 5 0 57.047 -0.755 0.284 -1.386 0.314
H111 C11 #18 C12 #19 H122 5 1 1 5 0 -63.043 -0.893 0.284 -1.386 0.314
H111 C11 #18 C12 #19 H123 5 1 1 5 0 176.781 -0.002 0.284 -1.386 0.314
H112 C11 #18 C12 #19 H121 5 1 1 5 0 -58.110 -0.781 0.284 -1.386 0.314
H112 C11 #18 C12 #19 H122 5 1 1 5 0 -178.200 -0.001 0.284 -1.386 0.314
H112 C11 #18 C12 #19 H123 5 1 1 5 0 61.624 -0.863 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 0.9270
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
61.357 33.512 67.332 -33.820 28.704 -0.859
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 N2 #2 3.597 -0.071 0.098 -0.169 21.837 3.682 0.073
O2 #4 N1 #1 4.160 -0.051 0.016 -0.067 19.203 3.717 0.070
O2 #4 N2 #2 2.792 0.872 1.694 -0.822 24.578 3.655 0.072
O3 #5 N1 #1 3.993 -0.060 0.028 -0.087 19.997 3.717 0.070
O3 #5 N2 #2 3.513 -0.067 0.119 -0.186 19.605 3.655 0.072
O3 #5 O1 #3 2.537 1.978 3.256 -1.278 47.554 3.526 0.076
C1 #8 N1 #1 3.717 -0.059 0.145 -0.203 -20.332 3.938 0.070
C1 #8 O3 #5 2.893 0.764 1.502 -0.737 -34.729 3.776 0.066
C3 #10 N1 #1 2.771 2.327 3.675 -1.348 -18.241 3.938 0.070
C3 #10 O1 #3 2.891 0.862 1.650 -0.788 -26.633 3.799 0.067
C3 #10 O2 #4 3.757 -0.066 0.070 -0.136 -18.043 3.776 0.066
C4 #11 N2 #2 2.855 1.974 3.176 -1.202 -3.636 4.015 0.066
C4 #11 O1 #3 4.347 -0.048 0.017 -0.065 -4.231 3.936 0.063
C4 #11 O4 #6 3.660 -0.045 0.156 -0.201 -2.098 3.936 0.063
C4 #11 O5 #7 4.075 -0.060 0.040 -0.100 -2.515 3.936 0.063
C4 #11 C1 #8 3.958 -0.064 0.103 -0.167 3.857 4.095 0.067
C5 #12 N1 #1 3.743 -0.043 0.186 -0.229 4.207 4.055 0.068
C5 #12 N2 #2 4.257 -0.059 0.031 -0.090 5.690 4.015 0.066
C5 #12 O3 #5 2.840 1.443 2.416 -0.973 7.369 3.916 0.061
C5 #12 O5 #7 3.561 -0.022 0.219 -0.241 3.750 3.936 0.063
C5 #12 C2 #9 3.822 -0.050 0.160 -0.210 -4.342 4.095 0.067
C6 #13 N1 #1 4.203 -0.065 0.043 -0.107 -2.751 4.055 0.068
C6 #13 O3 #5 4.205 -0.052 0.024 -0.076 -3.670 3.916 0.061
C6 #13 C3 #10 3.709 -0.025 0.230 -0.255 2.644 4.095 0.067
C7 #14 C4 #11 4.465 -0.053 0.020 -0.073 3.550 4.075 0.067
C7 #14 C5 #12 3.512 0.064 0.414 -0.350 -5.873 4.075 0.067
C8 #15 N1 #1 3.714 -0.037 0.204 -0.241 -2.331 4.055 0.068
C8 #15 C3 #10 4.182 -0.066 0.051 -0.117 3.132 4.095 0.067
C8 #15 C4 #11 2.722 5.073 7.259 -2.186 0.639 4.193 0.068
C9 #16 N2 #2 3.730 -0.047 0.168 -0.215 4.862 4.015 0.066
C9 #16 O4 #6 3.577 -0.027 0.207 -0.234 3.734 3.936 0.063
C9 #16 C2 #9 4.212 -0.065 0.047 -0.111 -5.260 4.095 0.067
C9 #16 C3 #10 3.724 -0.029 0.219 -0.248 -4.788 4.095 0.067
C9 #16 C5 #12 2.822 3.600 5.341 -1.741 1.951 4.193 0.068
C9 #16 C7 #14 3.524 0.056 0.399 -0.343 -5.854 4.075 0.067
C10 #17 O3 #5 3.592 -0.034 0.180 -0.214 -3.898 3.916 0.061
C10 #17 O4 #6 4.150 -0.057 0.032 -0.089 -2.866 3.936 0.063
C10 #17 O5 #7 3.693 -0.050 0.140 -0.190 -2.412 3.936 0.063
C10 #17 C1 #8 4.341 -0.060 0.031 -0.091 5.445 4.095 0.067
C10 #17 C2 #9 2.806 2.963 4.496 -1.533 3.924 4.095 0.067
C10 #17 C6 #13 2.802 3.866 5.690 -1.823 0.721 4.193 0.068
C10 #17 C7 #14 4.520 -0.050 0.017 -0.067 4.069 4.075 0.067
C11 #18 C2 #9 3.607 -0.031 0.218 -0.249 11.310 3.961 0.068
C11 #18 C3 #10 4.239 -0.059 0.028 -0.087 13.826 3.961 0.068
C11 #18 C4 #11 3.801 -0.050 0.160 -0.210 2.058 4.075 0.067
C11 #18 C8 #15 4.344 -0.058 0.029 -0.088 2.301 4.075 0.067
C11 #18 C9 #16 2.961 1.538 2.587 -1.049 -4.579 4.075 0.067
C12 #19 N2 #2 3.189 0.231 0.716 -0.485 0.000 3.867 0.069
C12 #19 C2 #9 4.335 -0.054 0.021 -0.075 0.000 3.961 0.068
C12 #19 C4 #11 4.495 -0.051 0.019 -0.070 0.000 4.075 0.067
C12 #19 C9 #16 3.498 0.075 0.434 -0.359 0.000 4.075 0.067
C12 #19 C10 #17 3.268 0.379 0.936 -0.557 0.000 4.075 0.067
H1 #20 O3 #5 1.678 0.822 1.252 -0.430 -54.773 2.443 0.019
H1 #20 C2 #9 2.453 0.571 1.017 -0.446 22.391 3.299 0.033
H1 #20 C3 #10 2.355 0.931 1.509 -0.578 33.398 3.299 0.033
H5 #21 O3 #5 2.590 0.267 0.602 -0.335 -10.754 3.280 0.036
H5 #21 O4 #6 2.737 0.122 0.372 -0.250 -4.859 3.325 0.035
H5 #21 C3 #10 2.724 0.429 0.784 -0.354 6.515 3.633 0.027
H5 #21 C8 #15 3.378 -0.001 0.104 -0.104 0.899 3.793 0.025
H5 #21 C9 #16 3.907 -0.024 0.017 -0.040 -1.888 3.793 0.025
H5 #21 C10 #17 3.463 -0.012 0.077 -0.089 1.063 3.793 0.025
H71 #22 C6 #13 2.914 0.276 0.547 -0.272 0.000 3.793 0.025
H71 #22 C8 #15 2.916 0.273 0.543 -0.270 0.000 3.793 0.025
H72 #23 C6 #13 2.913 0.276 0.548 -0.272 0.000 3.793 0.025
H72 #23 C8 #15 2.915 0.274 0.544 -0.271 0.000 3.793 0.025
H9 #24 N1 #1 2.771 0.279 0.582 -0.304 -5.656 3.563 0.030
H9 #24 O5 #7 2.690 0.172 0.452 -0.280 -4.943 3.325 0.035
H9 #24 C4 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H9 #24 C5 #12 3.904 -0.024 0.017 -0.041 -1.890 3.793 0.025
H9 #24 C6 #13 3.372 0.000 0.106 -0.106 0.901 3.793 0.025
H9 #24 C11 #18 2.681 0.478 0.856 -0.378 6.733 3.599 0.028
H9 #24 C12 #19 3.089 0.032 0.183 -0.152 0.000 3.599 0.028
H111 #25 N2 #2 3.263 -0.024 0.073 -0.097 0.000 3.489 0.031
H111 #25 C8 #15 4.059 -0.021 0.010 -0.032 0.000 3.793 0.025
H111 #25 C9 #16 2.726 0.646 1.062 -0.415 0.000 3.793 0.025
H111 #25 C10 #17 2.742 0.605 1.006 -0.401 0.000 3.793 0.025
H111 #25 H9 #24 2.166 0.476 0.808 -0.332 0.000 2.970 0.022
H112 #26 N2 #2 2.475 0.953 1.526 -0.573 0.000 3.489 0.031
H112 #26 C2 #9 3.761 -0.026 0.018 -0.044 0.000 3.633 0.027
H112 #26 C9 #16 3.977 -0.023 0.013 -0.036 0.000 3.793 0.025
H112 #26 C10 #17 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025
H121 #27 N1 #1 3.413 -0.027 0.051 -0.079 0.000 3.563 0.030
H121 #27 H111 #25 2.492 0.048 0.183 -0.135 0.000 2.970 0.022
H121 #27 H112 #26 2.463 0.063 0.209 -0.146 0.000 2.970 0.022
H122 #28 N1 #1 2.760 0.296 0.607 -0.311 0.000 3.563 0.030
H122 #28 N2 #2 3.685 -0.028 0.015 -0.044 0.000 3.489 0.031
H122 #28 C9 #16 3.003 0.174 0.398 -0.224 0.000 3.793 0.025
H122 #28 C10 #17 3.081 0.111 0.300 -0.190 0.000 3.793 0.025
H122 #28 H9 #24 2.592 0.011 0.116 -0.105 0.000 2.970 0.022
H122 #28 H111 #25 2.551 0.024 0.140 -0.116 0.000 2.970 0.022
H122 #28 H112 #26 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H123 #29 N1 #1 2.724 0.357 0.695 -0.338 0.000 3.563 0.030
H123 #29 N2 #2 2.985 0.039 0.212 -0.172 0.000 3.489 0.031
H123 #29 C10 #17 3.657 -0.023 0.039 -0.062 0.000 3.793 0.025
H123 #29 H111 #25 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022
H123 #29 H112 #26 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,4-BIS(TRIMETHYLSILYL)-1,4-DIHYDROPYRAZINE (AT -110DEG.C) 981051410
New Structure Name/Conformational Index: DEWJEU
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
PI PAIR ON SP2-N 21
SUBRING 1 has 8 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI N1 #2 NC=C C1 #3 C=C C2 #4 C=C
C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC
H2 #9 HC H31 #10 HC H32 #11 HC H33 #12 HC
H41 #13 HC H42 #14 HC H43 #15 HC H51 #16 HC
H52 #17 HC H53 #18 HC C2B #19 C=C C1B #20 C=C
N1B #21 NC=C H2B #22 HC H1B #23 HC SI1B #24 SI
C3B #25 CR C4B #26 CR C5B #27 CR H31B #28 HC
H32B #29 HC H33B #30 HC H41B #31 HC H42B #32 HC
H43B #33 HC H51B #34 HC H52B #35 HC H53B #36 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 N1 #2 40 C1 #3 2 C2 #4 2
C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5
H2 #9 5 H31 #10 5 H32 #11 5 H33 #12 5
H41 #13 5 H42 #14 5 H43 #15 5 H51 #16 5
H52 #17 5 H53 #18 5 C2B #19 2 C1B #20 2
N1B #21 40 H2B #22 5 H1B #23 5 SI1B #24 19
C3B #25 1 C4B #26 1 C5B #27 1 H31B #28 5
H32B #29 5 H33B #30 5 H41B #31 5 H42B #32 5
H43B #33 5 H51B #34 5 H52B #35 5 H53B #36 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000
H2 #9 0.000 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000
H41 #13 0.000 H42 #14 0.000 H43 #15 0.000 H51 #16 0.000
H52 #17 0.000 H53 #18 0.000 C2B #19 0.000 C1B #20 0.000
N1B #21 0.000 H2B #22 0.000 H1B #23 0.000 SI1B #24 0.000
C3B #25 0.000 C4B #26 0.000 C5B #27 0.000 H31B #28 0.000
H32B #29 0.000 H33B #30 0.000 H41B #31 0.000 H42B #32 0.000
H43B #33 0.000 H51B #34 0.000 H52B #35 0.000 H53B #36 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.600 N1 #2 -0.558 C1 #3 -0.050 C2 #4 -0.050
C3 #5 -0.081 C4 #6 -0.081 C5 #7 -0.081 H1 #8 0.150
H2 #9 0.150 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000
H41 #13 0.000 H42 #14 0.000 H43 #15 0.000 H51 #16 0.000
H52 #17 0.000 H53 #18 0.000 C2B #19 -0.050 C1B #20 -0.050
N1B #21 -0.558 H2B #22 0.150 H1B #23 0.150 SI1B #24 0.600
C3B #25 -0.081 C4B #26 -0.081 C5B #27 -0.081 H31B #28 0.000
H32B #29 0.000 H33B #30 0.000 H41B #31 0.000 H42B #32 0.000
H43B #33 0.000 H51B #34 0.000 H52B #35 0.000 H53B #36 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 45.49319
Bond Stretching 6.59521
Angle Bending 7.72195
Out-of-Plane Bending 0.00000
Stretch-Bend -5.23138
Bond Torsion
Rotatable Bonds 1.37916
Ring Bonds 0.00000
Total Torsion 1.37916
Nonbonded
vdW Repulsion 44.45617
vdW Attraction -26.66176
Net vdW 17.79441
Electrostatic 17.23383
RMS gradient = 2.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 N1 #2 19 40 0 1.747 1.686 0.061 1.055 4.470
SI1 #1 C3 #5 19 1 0 1.862 1.830 0.032 0.200 2.866
SI1 #1 C4 #6 19 1 0 1.865 1.830 0.035 0.236 2.866
SI1 #1 C5 #7 19 1 0 1.865 1.830 0.035 0.237 2.866
N1 #2 C1 #3 40 2 0 1.410 1.370 0.040 0.661 6.110
N1 #2 C2 #4 40 2 0 1.413 1.370 0.043 0.753 6.110
C1 #3 H1 #8 2 5 0 1.085 1.083 0.002 0.001 5.170
C1 #3 C2B #19 2 2 0 1.348 1.333 0.015 0.146 9.505
C2 #4 H2 #9 2 5 0 1.086 1.083 0.003 0.003 5.170
C2 #4 C1B #20 2 2 0 1.348 1.333 0.015 0.146 9.505
C3 #5 H31 #10 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H32 #11 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H33 #12 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #6 H41 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #6 H42 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #6 H43 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H51 #16 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H52 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #7 H53 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C2B #19 N1B #21 2 40 0 1.413 1.370 0.043 0.753 6.110
C2B #19 H2B #22 2 5 0 1.086 1.083 0.003 0.003 5.170
C1B #20 N1B #21 2 40 0 1.410 1.370 0.040 0.661 6.110
C1B #20 H1B #23 2 5 0 1.085 1.083 0.002 0.001 5.170
N1B #21 SI1B #24 40 19 0 1.747 1.686 0.061 1.055 4.470
SI1B #24 C3B #25 19 1 0 1.862 1.830 0.032 0.200 2.866
SI1B #24 C4B #26 19 1 0 1.865 1.830 0.035 0.236 2.866
SI1B #24 C5B #27 19 1 0 1.865 1.830 0.035 0.237 2.866
C3B #25 H31B #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C3B #25 H32B #29 1 5 0 1.094 1.093 0.001 0.001 4.766
C3B #25 H33B #30 1 5 0 1.095 1.093 0.002 0.001 4.766
C4B #26 H41B #31 1 5 0 1.094 1.093 0.001 0.000 4.766
C4B #26 H42B #32 1 5 0 1.094 1.093 0.001 0.001 4.766
C4B #26 H43B #33 1 5 0 1.094 1.093 0.001 0.001 4.766
C5B #27 H51B #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C5B #27 H52B #35 1 5 0 1.094 1.093 0.001 0.000 4.766
C5B #27 H53B #36 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 6.5952
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C3 40 19 1 0 110.697 108.858 1.839 0.055 0.754
N1 SI1 #1 C4 40 19 1 0 107.332 108.858 -1.526 0.039 0.754
N1 SI1 #1 C5 40 19 1 0 107.335 108.858 -1.523 0.039 0.754
C3 SI1 #1 C4 1 19 1 0 110.209 113.339 -3.130 0.135 0.616
C3 SI1 #1 C5 1 19 1 0 110.206 113.339 -3.133 0.135 0.616
C4 SI1 #1 C5 1 19 1 0 110.989 113.339 -2.350 0.076 0.616
SI1 N1 #2 C1 19 40 2 0 124.231 128.087 -3.856 0.245 0.732
SI1 N1 #2 C2 19 40 2 0 122.249 128.087 -5.838 0.569 0.732
C1 N1 #2 C2 2 40 2 0 113.520 120.651 -7.131 1.167 0.997
N1 C1 #3 H1 40 2 5 0 116.650 112.322 4.328 0.226 0.568
N1 C1 #3 C2B 40 2 2 0 123.178 126.830 -3.652 0.232 0.773
H1 C1 #3 C2B 5 2 2 0 120.172 121.004 -0.832 0.008 0.535
N1 C2 #4 H2 40 2 5 0 116.152 112.322 3.830 0.178 0.568
N1 C2 #4 C1B 40 2 2 0 123.302 126.830 -3.528 0.216 0.773
H2 C2 #4 C1B 5 2 2 0 120.545 121.004 -0.459 0.002 0.535
SI1 C3 #5 H31 19 1 5 0 111.330 113.195 -1.865 0.035 0.450
SI1 C3 #5 H32 19 1 5 0 111.332 113.195 -1.863 0.035 0.450
SI1 C3 #5 H33 19 1 5 0 110.509 113.195 -2.686 0.072 0.450
H31 C3 #5 H32 5 1 5 0 108.273 108.836 -0.563 0.004 0.516
H31 C3 #5 H33 5 1 5 0 107.617 108.836 -1.219 0.017 0.516
H32 C3 #5 H33 5 1 5 0 107.622 108.836 -1.214 0.017 0.516
SI1 C4 #6 H41 19 1 5 0 111.315 113.195 -1.880 0.035 0.450
SI1 C4 #6 H42 19 1 5 0 110.921 113.195 -2.274 0.052 0.450
SI1 C4 #6 H43 19 1 5 0 110.666 113.195 -2.529 0.064 0.450
H41 C4 #6 H42 5 1 5 0 108.058 108.836 -0.778 0.007 0.516
H41 C4 #6 H43 5 1 5 0 107.821 108.836 -1.015 0.012 0.516
H42 C4 #6 H43 5 1 5 0 107.923 108.836 -0.913 0.009 0.516
SI1 C5 #7 H51 19 1 5 0 110.917 113.195 -2.278 0.052 0.450
SI1 C5 #7 H52 19 1 5 0 111.314 113.195 -1.881 0.035 0.450
SI1 C5 #7 H53 19 1 5 0 110.670 113.195 -2.525 0.064 0.450
H51 C5 #7 H52 5 1 5 0 108.051 108.836 -0.785 0.007 0.516
H51 C5 #7 H53 5 1 5 0 107.929 108.836 -0.907 0.009 0.516
H52 C5 #7 H53 5 1 5 0 107.823 108.836 -1.013 0.012 0.516
C1 C2B #19 N1B 2 2 40 0 123.302 126.830 -3.528 0.216 0.773
C1 C2B #19 H2B 2 2 5 0 120.545 121.004 -0.459 0.002 0.535
N1B C2B #19 H2B 40 2 5 0 116.152 112.322 3.830 0.178 0.568
C2 C1B #20 N1B 2 2 40 0 123.178 126.830 -3.652 0.232 0.773
C2 C1B #20 H1B 2 2 5 0 120.172 121.004 -0.832 0.008 0.535
N1B C1B #20 H1B 40 2 5 0 116.650 112.322 4.328 0.226 0.568
C2B N1B #21 C1B 2 40 2 0 113.520 120.651 -7.131 1.167 0.997
C2B N1B #21 SI1B 2 40 19 0 122.249 128.087 -5.838 0.569 0.732
C1B N1B #21 SI1B 2 40 19 0 124.231 128.087 -3.856 0.245 0.732
N1B SI1B #24 C3B 40 19 1 0 110.697 108.858 1.839 0.055 0.754
N1B SI1B #24 C4B 40 19 1 0 107.332 108.858 -1.526 0.039 0.754
N1B SI1B #24 C5B 40 19 1 0 107.335 108.858 -1.523 0.039 0.754
C3B SI1B #24 C4B 1 19 1 0 110.209 113.339 -3.130 0.135 0.616
C3B SI1B #24 C5B 1 19 1 0 110.206 113.339 -3.133 0.135 0.616
C4B SI1B #24 C5B 1 19 1 0 110.989 113.339 -2.350 0.076 0.616
SI1B C3B #25 H31B 19 1 5 0 111.330 113.195 -1.865 0.035 0.450
SI1B C3B #25 H32B 19 1 5 0 111.332 113.195 -1.863 0.035 0.450
SI1B C3B #25 H33B 19 1 5 0 110.509 113.195 -2.686 0.072 0.450
H31B C3B #25 H32B 5 1 5 0 108.273 108.836 -0.563 0.004 0.516
H31B C3B #25 H33B 5 1 5 0 107.617 108.836 -1.219 0.017 0.516
H32B C3B #25 H33B 5 1 5 0 107.622 108.836 -1.214 0.017 0.516
SI1B C4B #26 H41B 19 1 5 0 111.315 113.195 -1.880 0.035 0.450
SI1B C4B #26 H42B 19 1 5 0 110.921 113.195 -2.274 0.052 0.450
SI1B C4B #26 H43B 19 1 5 0 110.666 113.195 -2.529 0.064 0.450
H41B C4B #26 H42B 5 1 5 0 108.058 108.836 -0.778 0.007 0.516
H41B C4B #26 H43B 5 1 5 0 107.821 108.836 -1.015 0.012 0.516
H42B C4B #26 H43B 5 1 5 0 107.923 108.836 -0.913 0.009 0.516
SI1B C5B #27 H51B 19 1 5 0 110.917 113.195 -2.278 0.052 0.450
SI1B C5B #27 H52B 19 1 5 0 111.314 113.195 -1.881 0.035 0.450
SI1B C5B #27 H53B 19 1 5 0 110.670 113.195 -2.525 0.064 0.450
H51B C5B #27 H52B 5 1 5 0 108.051 108.836 -0.785 0.007 0.516
H51B C5B #27 H53B 5 1 5 0 107.929 108.836 -0.907 0.009 0.516
H52B C5B #27 H53B 5 1 5 0 107.823 108.836 -1.013 0.012 0.516
TOTAL ANGLE STRAIN ENERGY = 7.7220
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C3 40 19 1 0 110.697 1.839 0.061 0.084 0.300
C3 SI1 #1 N1 1 19 40 0 110.697 1.839 0.032 0.045 0.300
N1 SI1 #1 C4 40 19 1 0 107.332 -1.526 0.061 -0.070 0.300
C4 SI1 #1 N1 1 19 40 0 107.332 -1.526 0.035 -0.040 0.300
N1 SI1 #1 C5 40 19 1 0 107.335 -1.523 0.061 -0.070 0.300
C5 SI1 #1 N1 1 19 40 0 107.335 -1.523 0.035 -0.040 0.300
C3 SI1 #1 C4 1 19 1 0 110.209 -3.130 0.032 -0.076 0.300
C4 SI1 #1 C3 1 19 1 0 110.209 -3.130 0.035 -0.083 0.300
C3 SI1 #1 C5 1 19 1 0 110.206 -3.133 0.032 -0.076 0.300
C5 SI1 #1 C3 1 19 1 0 110.206 -3.133 0.035 -0.083 0.300
C4 SI1 #1 C5 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300
C5 SI1 #1 C4 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300
SI1 N1 #2 C1 19 40 2 0 124.231 -3.856 0.061 -0.294 0.500
C1 N1 #2 SI1 2 40 19 0 124.231 -3.856 0.040 -0.117 0.300
SI1 N1 #2 C2 19 40 2 0 122.249 -5.838 0.061 -0.446 0.500
C2 N1 #2 SI1 2 40 19 0 122.249 -5.838 0.043 -0.190 0.300
C1 N1 #2 C2 2 40 2 0 113.520 -7.131 0.040 -0.217 0.300
C2 N1 #2 C1 2 40 2 0 113.520 -7.131 0.043 -0.232 0.300
N1 C1 #3 H1 40 2 5 0 116.650 4.328 0.040 0.203 0.463
H1 C1 #3 N1 5 2 40 0 116.650 4.328 0.002 0.001 0.070
N1 C1 #3 C2B 40 2 2 0 123.178 -3.652 0.040 -0.144 0.390
C2B C1 #3 N1 2 2 40 0 123.178 -3.652 0.015 -0.039 0.289
H1 C1 #3 C2B 5 2 2 0 120.172 -0.832 0.002 -0.001 0.157
C2B C1 #3 H1 2 2 5 0 120.172 -0.832 0.015 -0.006 0.207
N1 C2 #4 H2 40 2 5 0 116.152 3.830 0.043 0.192 0.463
H2 C2 #4 N1 5 2 40 0 116.152 3.830 0.003 0.002 0.070
N1 C2 #4 C1B 40 2 2 0 123.302 -3.528 0.043 -0.149 0.390
C1B C2 #4 N1 2 2 40 0 123.302 -3.528 0.015 -0.038 0.289
H2 C2 #4 C1B 5 2 2 0 120.545 -0.459 0.003 -0.001 0.157
C1B C2 #4 H2 2 2 5 0 120.545 -0.459 0.015 -0.004 0.207
SI1 C3 #5 H31 19 1 5 0 111.330 -1.865 0.032 -0.053 0.350
H31 C3 #5 SI1 5 1 19 0 111.330 -1.865 0.001 0.000 0.050
SI1 C3 #5 H32 19 1 5 0 111.332 -1.863 0.032 -0.053 0.350
H32 C3 #5 SI1 5 1 19 0 111.332 -1.863 0.001 0.000 0.050
SI1 C3 #5 H33 19 1 5 0 110.509 -2.686 0.032 -0.076 0.350
H33 C3 #5 SI1 5 1 19 0 110.509 -2.686 0.002 -0.001 0.050
H31 C3 #5 H32 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H32 C3 #5 H31 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H31 C3 #5 H33 5 1 5 0 107.617 -1.219 0.001 0.000 0.115
H33 C3 #5 H31 5 1 5 0 107.617 -1.219 0.002 -0.001 0.115
H32 C3 #5 H33 5 1 5 0 107.622 -1.214 0.001 0.000 0.115
H33 C3 #5 H32 5 1 5 0 107.622 -1.214 0.002 -0.001 0.115
SI1 C4 #6 H41 19 1 5 0 111.315 -1.880 0.035 -0.058 0.350
H41 C4 #6 SI1 5 1 19 0 111.315 -1.880 0.001 0.000 0.050
SI1 C4 #6 H42 19 1 5 0 110.921 -2.274 0.035 -0.070 0.350
H42 C4 #6 SI1 5 1 19 0 110.921 -2.274 0.001 0.000 0.050
SI1 C4 #6 H43 19 1 5 0 110.666 -2.529 0.035 -0.078 0.350
H43 C4 #6 SI1 5 1 19 0 110.666 -2.529 0.001 0.000 0.050
H41 C4 #6 H42 5 1 5 0 108.058 -0.778 0.001 0.000 0.115
H42 C4 #6 H41 5 1 5 0 108.058 -0.778 0.001 0.000 0.115
H41 C4 #6 H43 5 1 5 0 107.821 -1.015 0.001 0.000 0.115
H43 C4 #6 H41 5 1 5 0 107.821 -1.015 0.001 0.000 0.115
H42 C4 #6 H43 5 1 5 0 107.923 -0.913 0.001 0.000 0.115
H43 C4 #6 H42 5 1 5 0 107.923 -0.913 0.001 0.000 0.115
SI1 C5 #7 H51 19 1 5 0 110.917 -2.278 0.035 -0.070 0.350
H51 C5 #7 SI1 5 1 19 0 110.917 -2.278 0.001 0.000 0.050
SI1 C5 #7 H52 19 1 5 0 111.314 -1.881 0.035 -0.058 0.350
H52 C5 #7 SI1 5 1 19 0 111.314 -1.881 0.001 0.000 0.050
SI1 C5 #7 H53 19 1 5 0 110.670 -2.525 0.035 -0.078 0.350
H53 C5 #7 SI1 5 1 19 0 110.670 -2.525 0.001 0.000 0.050
H51 C5 #7 H52 5 1 5 0 108.051 -0.785 0.001 0.000 0.115
H52 C5 #7 H51 5 1 5 0 108.051 -0.785 0.001 0.000 0.115
H51 C5 #7 H53 5 1 5 0 107.929 -0.907 0.001 0.000 0.115
H53 C5 #7 H51 5 1 5 0 107.929 -0.907 0.001 0.000 0.115
H52 C5 #7 H53 5 1 5 0 107.823 -1.013 0.001 0.000 0.115
H53 C5 #7 H52 5 1 5 0 107.823 -1.013 0.001 0.000 0.115
C1 C2B #19 N1B 2 2 40 0 123.302 -3.528 0.015 -0.038 0.289
N1B C2B #19 C1 40 2 2 0 123.302 -3.528 0.043 -0.149 0.390
C1 C2B #19 H2B 2 2 5 0 120.545 -0.459 0.015 -0.004 0.207
H2B C2B #19 C1 5 2 2 0 120.545 -0.459 0.003 -0.001 0.157
N1B C2B #19 H2B 40 2 5 0 116.152 3.830 0.043 0.192 0.463
H2B C2B #19 N1B 5 2 40 0 116.152 3.830 0.003 0.002 0.070
C2 C1B #20 N1B 2 2 40 0 123.178 -3.652 0.015 -0.039 0.289
N1B C1B #20 C2 40 2 2 0 123.178 -3.652 0.040 -0.144 0.390
C2 C1B #20 H1B 2 2 5 0 120.172 -0.832 0.015 -0.006 0.207
H1B C1B #20 C2 5 2 2 0 120.172 -0.832 0.002 -0.001 0.157
N1B C1B #20 H1B 40 2 5 0 116.650 4.328 0.040 0.203 0.463
H1B C1B #20 N1B 5 2 40 0 116.650 4.328 0.002 0.001 0.070
C2B N1B #21 C1B 2 40 2 0 113.520 -7.131 0.043 -0.232 0.300
C1B N1B #21 C2B 2 40 2 0 113.520 -7.131 0.040 -0.217 0.300
C2B N1B #21 SI1B 2 40 19 0 122.249 -5.838 0.043 -0.190 0.300
SI1B N1B #21 C2B 19 40 2 0 122.249 -5.838 0.061 -0.446 0.500
C1B N1B #21 SI1B 2 40 19 0 124.231 -3.856 0.040 -0.117 0.300
SI1B N1B #21 C1B 19 40 2 0 124.231 -3.856 0.061 -0.294 0.500
N1B SI1B #24 C3B 40 19 1 0 110.697 1.839 0.061 0.084 0.300
C3B SI1B #24 N1B 1 19 40 0 110.697 1.839 0.032 0.045 0.300
N1B SI1B #24 C4B 40 19 1 0 107.332 -1.526 0.061 -0.070 0.300
C4B SI1B #24 N1B 1 19 40 0 107.332 -1.526 0.035 -0.040 0.300
N1B SI1B #24 C5B 40 19 1 0 107.335 -1.523 0.061 -0.070 0.300
C5B SI1B #24 N1B 1 19 40 0 107.335 -1.523 0.035 -0.040 0.300
C3B SI1B #24 C4B 1 19 1 0 110.209 -3.130 0.032 -0.076 0.300
C4B SI1B #24 C3B 1 19 1 0 110.209 -3.130 0.035 -0.083 0.300
C3B SI1B #24 C5B 1 19 1 0 110.206 -3.133 0.032 -0.076 0.300
C5B SI1B #24 C3B 1 19 1 0 110.206 -3.133 0.035 -0.083 0.300
C4B SI1B #24 C5B 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300
C5B SI1B #24 C4B 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300
SI1B C3B #25 H31B 19 1 5 0 111.330 -1.865 0.032 -0.053 0.350
H31B C3B #25 SI1B 5 1 19 0 111.330 -1.865 0.001 0.000 0.050
SI1B C3B #25 H32B 19 1 5 0 111.332 -1.863 0.032 -0.053 0.350
H32B C3B #25 SI1B 5 1 19 0 111.332 -1.863 0.001 0.000 0.050
SI1B C3B #25 H33B 19 1 5 0 110.509 -2.686 0.032 -0.076 0.350
H33B C3B #25 SI1B 5 1 19 0 110.509 -2.686 0.002 -0.001 0.050
H31B C3B #25 H32B 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H32B C3B #25 H31B 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H31B C3B #25 H33B 5 1 5 0 107.617 -1.219 0.001 0.000 0.115
H33B C3B #25 H31B 5 1 5 0 107.617 -1.219 0.002 -0.001 0.115
H32B C3B #25 H33B 5 1 5 0 107.622 -1.214 0.001 0.000 0.115
H33B C3B #25 H32B 5 1 5 0 107.622 -1.214 0.002 -0.001 0.115
SI1B C4B #26 H41B 19 1 5 0 111.315 -1.880 0.035 -0.058 0.350
H41B C4B #26 SI1B 5 1 19 0 111.315 -1.880 0.001 0.000 0.050
SI1B C4B #26 H42B 19 1 5 0 110.921 -2.274 0.035 -0.070 0.350
H42B C4B #26 SI1B 5 1 19 0 110.921 -2.274 0.001 0.000 0.050
SI1B C4B #26 H43B 19 1 5 0 110.666 -2.529 0.035 -0.078 0.350
H43B C4B #26 SI1B 5 1 19 0 110.666 -2.529 0.001 0.000 0.050
H41B C4B #26 H42B 5 1 5 0 108.058 -0.778 0.001 0.000 0.115
H42B C4B #26 H41B 5 1 5 0 108.058 -0.778 0.001 0.000 0.115
H41B C4B #26 H43B 5 1 5 0 107.821 -1.015 0.001 0.000 0.115
H43B C4B #26 H41B 5 1 5 0 107.821 -1.015 0.001 0.000 0.115
H42B C4B #26 H43B 5 1 5 0 107.923 -0.913 0.001 0.000 0.115
H43B C4B #26 H42B 5 1 5 0 107.923 -0.913 0.001 0.000 0.115
SI1B C5B #27 H51B 19 1 5 0 110.917 -2.278 0.035 -0.070 0.350
H51B C5B #27 SI1B 5 1 19 0 110.917 -2.278 0.001 0.000 0.050
SI1B C5B #27 H52B 19 1 5 0 111.314 -1.881 0.035 -0.058 0.350
H52B C5B #27 SI1B 5 1 19 0 111.314 -1.881 0.001 0.000 0.050
SI1B C5B #27 H53B 19 1 5 0 110.670 -2.525 0.035 -0.078 0.350
H53B C5B #27 SI1B 5 1 19 0 110.670 -2.525 0.001 0.000 0.050
H51B C5B #27 H52B 5 1 5 0 108.051 -0.785 0.001 0.000 0.115
H52B C5B #27 H51B 5 1 5 0 108.051 -0.785 0.001 0.000 0.115
H51B C5B #27 H53B 5 1 5 0 107.929 -0.907 0.001 0.000 0.115
H53B C5B #27 H51B 5 1 5 0 107.929 -0.907 0.001 0.000 0.115
H52B C5B #27 H53B 5 1 5 0 107.823 -1.013 0.001 0.000 0.115
H53B C5B #27 H52B 5 1 5 0 107.823 -1.013 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -5.2314
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
SI1 N1 C1 C2 #4 19 40 2 2 0.000 0.000 -0.005
SI1 N1 C2 C1 #3 19 40 2 2 0.000 0.000 -0.005
C1 N1 C2 SI1 #1 2 40 2 19 0.000 0.000 -0.005
N1 C1 H1 C2B #19 40 2 5 2 0.000 0.000 0.012
N1 C1 C2B H1 #8 40 2 2 5 0.000 0.000 0.012
H1 C1 C2B N1 #2 5 2 2 40 0.000 0.000 0.012
N1 C2 H2 C1B #20 40 2 5 2 0.000 0.000 0.012
N1 C2 C1B H2 #9 40 2 2 5 0.000 0.000 0.012
H2 C2 C1B N1 #2 5 2 2 40 0.000 0.000 0.012
C1 C2B N1B H2B #22 2 2 40 5 0.000 0.000 0.012
C1 C2B H2B N1B #21 2 2 5 40 0.000 0.000 0.012
N1B C2B H2B C1 #3 40 2 5 2 0.000 0.000 0.012
C2 C1B N1B H1B #23 2 2 40 5 0.000 0.000 0.012
C2 C1B H1B N1B #21 2 2 5 40 0.000 0.000 0.012
N1B C1B H1B C2 #4 40 2 5 2 0.000 0.000 0.012
C2B N1B C1B SI1B #24 2 40 2 19 0.000 0.000 -0.005
C2B N1B SI1B C1B #20 2 40 19 2 0.000 0.000 -0.005
C1B N1B SI1B C2B #19 2 40 19 2 0.000 0.000 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 N1 #2 C1 #3 H1 19 40 2 5 0 -0.003 0.000 0.000 3.700 0.000
SI1 N1 #2 C1 #3 C2B 19 40 2 2 0 179.999 0.000 0.000 3.700 0.000
SI1 N1 #2 C2 #4 H2 19 40 2 5 0 -0.003 0.000 0.000 3.700 0.000
SI1 N1 #2 C2 #4 C1B 19 40 2 2 0 -179.999 0.000 0.000 3.700 0.000
N1 SI1 #1 C3 #5 H31 40 19 1 5 0 -60.462 0.000 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H32 40 19 1 5 0 60.459 0.000 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H33 40 19 1 5 0 -179.998 0.000 0.000 0.000 0.150
N1 SI1 #1 C4 #6 H41 40 19 1 5 0 -61.290 0.000 0.000 0.000 0.150
N1 SI1 #1 C4 #6 H42 40 19 1 5 0 59.067 0.000 0.000 0.000 0.150
N1 SI1 #1 C4 #6 H43 40 19 1 5 0 178.824 0.000 0.000 0.000 0.150
N1 SI1 #1 C5 #7 H51 40 19 1 5 0 -59.062 0.000 0.000 0.000 0.150
N1 SI1 #1 C5 #7 H52 40 19 1 5 0 61.284 0.000 0.000 0.000 0.150
N1 SI1 #1 C5 #7 H53 40 19 1 5 0 -178.825 0.000 0.000 0.000 0.150
N1 C1 #3 C2B #19 N1B 40 2 2 40 0 0.001 0.000 0.000 12.000 0.000
N1 C1 #3 C2B #19 H2B 40 2 2 5 0 179.998 0.000 0.000 12.000 0.000
N1 C2 #4 C1B #20 N1B 40 2 2 40 0 -0.001 0.000 0.000 12.000 0.000
N1 C2 #4 C1B #20 H1B 40 2 2 5 0 179.997 0.000 0.000 12.000 0.000
C1 N1 #2 SI1 #1 C3 2 40 19 1 0 0.002 0.225 0.000 0.000 0.225
C1 N1 #2 SI1 #1 C4 2 40 19 1 0 -120.312 0.225 0.000 0.000 0.225
C1 N1 #2 SI1 #1 C5 2 40 19 1 0 120.314 0.225 0.000 0.000 0.225
C1 N1 #2 C2 #4 H2 2 40 2 5 0 179.998 0.000 0.000 3.700 0.000
C1 N1 #2 C2 #4 C1B 2 40 2 2 0 0.001 0.000 0.000 3.700 0.000
C1 C2B #19 N1B #21 C1B 2 2 40 2 0 -0.001 0.000 0.000 3.700 0.000
C1 C2B #19 N1B #21 SI1B 2 2 40 19 0 179.999 0.000 0.000 3.700 0.000
C2 N1 #2 SI1 #1 C3 2 40 19 1 0 -179.997 0.000 0.000 0.000 0.225
C2 N1 #2 SI1 #1 C4 2 40 19 1 0 59.689 0.000 0.000 0.000 0.225
C2 N1 #2 SI1 #1 C5 2 40 19 1 0 -59.685 0.000 0.000 0.000 0.225
C2 N1 #2 C1 #3 H1 2 40 2 5 0 179.997 0.000 0.000 3.700 0.000
C2 N1 #2 C1 #3 C2B 2 40 2 2 0 -0.001 0.000 0.000 3.700 0.000
C2 C1B #20 N1B #21 C2B 2 2 40 2 0 0.001 0.000 0.000 3.700 0.000
C2 C1B #20 N1B #21 SI1B 2 2 40 19 0 -179.999 0.000 0.000 3.700 0.000
C3 SI1 #1 C4 #6 H41 1 19 1 5 0 178.086 0.000 0.000 0.000 0.150
C3 SI1 #1 C4 #6 H42 1 19 1 5 0 -61.556 0.000 0.000 0.000 0.150
C3 SI1 #1 C4 #6 H43 1 19 1 5 0 58.201 0.000 0.000 0.000 0.150
C3 SI1 #1 C5 #7 H51 1 19 1 5 0 61.562 0.000 0.000 0.000 0.150
C3 SI1 #1 C5 #7 H52 1 19 1 5 0 -178.093 0.000 0.000 0.000 0.150
C3 SI1 #1 C5 #7 H53 1 19 1 5 0 -58.202 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #5 H31 1 19 1 5 0 58.120 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #5 H32 1 19 1 5 0 179.041 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #5 H33 1 19 1 5 0 -61.416 0.000 0.000 0.000 0.150
C4 SI1 #1 C5 #7 H51 1 19 1 5 0 -176.063 0.002 0.000 0.000 0.150
C4 SI1 #1 C5 #7 H52 1 19 1 5 0 -55.718 0.002 0.000 0.000 0.150
C4 SI1 #1 C5 #7 H53 1 19 1 5 0 64.173 0.002 0.000 0.000 0.150
C5 SI1 #1 C3 #5 H31 1 19 1 5 0 -179.046 0.000 0.000 0.000 0.150
C5 SI1 #1 C3 #5 H32 1 19 1 5 0 -58.125 0.000 0.000 0.000 0.150
C5 SI1 #1 C3 #5 H33 1 19 1 5 0 61.418 0.000 0.000 0.000 0.150
C5 SI1 #1 C4 #6 H41 1 19 1 5 0 55.714 0.002 0.000 0.000 0.150
C5 SI1 #1 C4 #6 H42 1 19 1 5 0 176.071 0.002 0.000 0.000 0.150
C5 SI1 #1 C4 #6 H43 1 19 1 5 0 -64.172 0.002 0.000 0.000 0.150
H1 C1 #3 C2B #19 N1B 5 2 2 40 0 -179.997 0.000 0.000 12.000 0.000
H1 C1 #3 C2B #19 H2B 5 2 2 5 0 0.000 0.000 0.000 12.000 0.000
H2 C2 #4 C1B #20 N1B 5 2 2 40 0 -179.998 0.000 0.000 12.000 0.000
H2 C2 #4 C1B #20 H1B 5 2 2 5 0 0.000 0.000 0.000 12.000 0.000
C2B N1B #21 C1B #20 H1B 2 40 2 5 0 -179.997 0.000 0.000 3.700 0.000
C2B N1B #21 SI1B #24 C3B 2 40 19 1 0 179.997 0.000 0.000 0.000 0.225
C2B N1B #21 SI1B #24 C4B 2 40 19 1 0 -59.688 0.000 0.000 0.000 0.225
C2B N1B #21 SI1B #24 C5B 2 40 19 1 0 59.685 0.000 0.000 0.000 0.225
C1B N1B #21 C2B #19 H2B 2 40 2 5 0 -179.998 0.000 0.000 3.700 0.000
C1B N1B #21 SI1B #24 C3B 2 40 19 1 0 -0.002 0.225 0.000 0.000 0.225
C1B N1B #21 SI1B #24 C4B 2 40 19 1 0 120.312 0.225 0.000 0.000 0.225
C1B N1B #21 SI1B #24 C5B 2 40 19 1 0 -120.314 0.225 0.000 0.000 0.225
N1B SI1B #24 C3B #25 H31B 40 19 1 5 0 60.462 0.000 0.000 0.000 0.150
N1B SI1B #24 C3B #25 H32B 40 19 1 5 0 -60.459 0.000 0.000 0.000 0.150
N1B SI1B #24 C3B #25 H33B 40 19 1 5 0 179.998 0.000 0.000 0.000 0.150
N1B SI1B #24 C4B #26 H41B 40 19 1 5 0 61.290 0.000 0.000 0.000 0.150
N1B SI1B #24 C4B #26 H42B 40 19 1 5 0 -59.067 0.000 0.000 0.000 0.150
N1B SI1B #24 C4B #26 H43B 40 19 1 5 0 -178.824 0.000 0.000 0.000 0.150
N1B SI1B #24 C5B #27 H51B 40 19 1 5 0 59.062 0.000 0.000 0.000 0.150
N1B SI1B #24 C5B #27 H52B 40 19 1 5 0 -61.283 0.000 0.000 0.000 0.150
N1B SI1B #24 C5B #27 H53B 40 19 1 5 0 178.825 0.000 0.000 0.000 0.150
H2B C2B #19 N1B #21 SI1B 5 2 40 19 0 0.003 0.000 0.000 3.700 0.000
H1B C1B #20 N1B #21 SI1B 5 2 40 19 0 0.003 0.000 0.000 3.700 0.000
C3B SI1B #24 C4B #26 H41B 1 19 1 5 0 -178.086 0.000 0.000 0.000 0.150
C3B SI1B #24 C4B #26 H42B 1 19 1 5 0 61.556 0.000 0.000 0.000 0.150
C3B SI1B #24 C4B #26 H43B 1 19 1 5 0 -58.201 0.000 0.000 0.000 0.150
C3B SI1B #24 C5B #27 H51B 1 19 1 5 0 -61.562 0.000 0.000 0.000 0.150
C3B SI1B #24 C5B #27 H52B 1 19 1 5 0 178.093 0.000 0.000 0.000 0.150
C3B SI1B #24 C5B #27 H53B 1 19 1 5 0 58.202 0.000 0.000 0.000 0.150
C4B SI1B #24 C3B #25 H31B 1 19 1 5 0 -58.120 0.000 0.000 0.000 0.150
C4B SI1B #24 C3B #25 H32B 1 19 1 5 0 -179.041 0.000 0.000 0.000 0.150
C4B SI1B #24 C3B #25 H33B 1 19 1 5 0 61.416 0.000 0.000 0.000 0.150
C4B SI1B #24 C5B #27 H51B 1 19 1 5 0 176.063 0.002 0.000 0.000 0.150
C4B SI1B #24 C5B #27 H52B 1 19 1 5 0 55.718 0.002 0.000 0.000 0.150
C4B SI1B #24 C5B #27 H53B 1 19 1 5 0 -64.173 0.002 0.000 0.000 0.150
C5B SI1B #24 C3B #25 H31B 1 19 1 5 0 179.047 0.000 0.000 0.000 0.150
C5B SI1B #24 C3B #25 H32B 1 19 1 5 0 58.125 0.000 0.000 0.000 0.150
C5B SI1B #24 C3B #25 H33B 1 19 1 5 0 -61.418 0.000 0.000 0.000 0.150
C5B SI1B #24 C4B #26 H41B 1 19 1 5 0 -55.713 0.002 0.000 0.000 0.150
C5B SI1B #24 C4B #26 H42B 1 19 1 5 0 -176.071 0.002 0.000 0.000 0.150
C5B SI1B #24 C4B #26 H43B 1 19 1 5 0 64.172 0.002 0.000 0.000 0.150
TOTAL TORSION STRAIN ENERGY = 1.3792
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
36.407 17.794 44.456 -26.662 17.234 1.379
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #5 C1 #3 3.250 0.417 0.995 -0.578 0.304 4.075 0.067
C3 #5 C2 #4 4.313 -0.060 0.032 -0.092 0.230 4.075 0.067
C4 #6 C1 #3 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C4 #6 C2 #4 3.434 0.133 0.538 -0.405 0.288 4.075 0.067
C5 #7 C1 #3 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C5 #7 C2 #4 3.434 0.133 0.537 -0.405 0.288 4.075 0.067
H1 #8 SI1 #1 2.918 1.591 2.391 -0.800 7.545 4.290 0.033
H1 #8 C2 #4 3.345 0.005 0.117 -0.112 -0.550 3.793 0.025
H1 #8 C3 #5 2.696 0.443 0.808 -0.364 -1.460 3.599 0.028
H2 #9 SI1 #1 2.868 1.890 2.783 -0.893 7.674 4.290 0.033
H2 #9 C1 #3 3.342 0.006 0.118 -0.112 -0.551 3.793 0.025
H2 #9 C4 #6 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
H2 #9 C5 #7 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
H31 #10 N1 #2 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H31 #10 C1 #3 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H31 #10 C4 #6 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H31 #10 H1 #8 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H32 #11 N1 #2 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H32 #11 C1 #3 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H32 #11 C5 #7 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H32 #11 H1 #8 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H33 #12 C4 #6 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H33 #12 C5 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H41 #13 N1 #2 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H41 #13 C2 #4 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H41 #13 C5 #7 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H41 #13 H2 #9 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H42 #14 N1 #2 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H42 #14 C1 #3 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H42 #14 C2 #4 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H42 #14 C3 #5 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H42 #14 H31 #10 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H43 #15 N1 #2 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H43 #15 C3 #5 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H43 #15 C5 #7 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H43 #15 H33 #12 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H51 #16 N1 #2 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H51 #16 C1 #3 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H51 #16 C2 #4 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H51 #16 C3 #5 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H51 #16 H32 #11 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H52 #17 N1 #2 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H52 #17 C2 #4 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H52 #17 C4 #6 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H52 #17 H2 #9 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H52 #17 H41 #13 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H53 #18 N1 #2 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H53 #18 C3 #5 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H53 #18 C4 #6 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H53 #18 H33 #12 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
C2B #19 SI1 #1 4.052 0.007 0.522 -0.515 -1.820 4.568 0.118
C2B #19 C2 #4 2.717 5.166 7.380 -2.214 0.225 4.193 0.068
C2B #19 C3 #5 4.585 -0.047 0.014 -0.061 0.288 4.075 0.067
C2B #19 H2 #9 3.803 -0.025 0.024 -0.048 -0.646 3.793 0.025
C1B #20 SI1 #1 4.037 0.018 0.545 -0.527 -1.827 4.568 0.118
C1B #20 C1 #3 2.721 5.096 7.288 -2.193 0.225 4.193 0.068
C1B #20 C4 #6 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C1B #20 C5 #7 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C1B #20 H1 #8 3.806 -0.025 0.024 -0.048 -0.646 3.793 0.025
N1B #21 SI1 #1 4.642 -0.102 0.067 -0.169 -23.674 4.477 0.107
N1B #21 N1 #2 2.896 1.240 2.215 -0.975 26.326 3.890 0.072
N1B #21 H1 #8 3.408 -0.027 0.052 -0.080 -6.029 3.563 0.030
N1B #21 H2 #9 3.408 -0.027 0.052 -0.079 -6.028 3.563 0.030
H2B #22 N1 #2 3.408 -0.027 0.052 -0.079 -6.028 3.563 0.030
H2B #22 C2 #4 3.803 -0.025 0.024 -0.048 -0.646 3.793 0.025
H2B #22 H1 #8 2.445 0.075 0.227 -0.153 2.246 2.970 0.022
H2B #22 C1B #20 3.342 0.006 0.118 -0.112 -0.551 3.793 0.025
H1B #23 N1 #2 3.408 -0.027 0.052 -0.080 -6.029 3.563 0.030
H1B #23 C1 #3 3.806 -0.025 0.024 -0.048 -0.646 3.793 0.025
H1B #23 H2 #9 2.445 0.075 0.227 -0.153 2.246 2.970 0.022
H1B #23 C2B #19 3.345 0.005 0.117 -0.112 -0.550 3.793 0.025
SI1B #24 N1 #2 4.642 -0.102 0.067 -0.169 -23.674 4.477 0.107
SI1B #24 C1 #3 4.037 0.018 0.545 -0.527 -1.827 4.568 0.118
SI1B #24 C2 #4 4.052 0.007 0.522 -0.515 -1.820 4.568 0.118
SI1B #24 H2B #22 2.868 1.890 2.783 -0.893 7.674 4.290 0.033
SI1B #24 H1B #23 2.918 1.591 2.391 -0.800 7.545 4.290 0.033
C3B #25 C2 #4 4.585 -0.047 0.014 -0.061 0.288 4.075 0.067
C3B #25 C2B #19 4.313 -0.060 0.032 -0.092 0.230 4.075 0.067
C3B #25 C1B #20 3.250 0.417 0.995 -0.578 0.304 4.075 0.067
C3B #25 H1B #23 2.696 0.443 0.808 -0.364 -1.460 3.599 0.028
C4B #26 C1 #3 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C4B #26 C2B #19 3.434 0.133 0.538 -0.405 0.288 4.075 0.067
C4B #26 C1B #20 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C4B #26 H2B #22 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
C5B #27 C1 #3 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C5B #27 C2B #19 3.434 0.133 0.537 -0.405 0.288 4.075 0.067
C5B #27 C1B #20 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C5B #27 H2B #22 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
H31B #28 C1B #20 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H31B #28 N1B #21 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H31B #28 H1B #23 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H31B #28 C4B #26 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H32B #29 C1B #20 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H32B #29 N1B #21 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H32B #29 H1B #23 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H32B #29 C5B #27 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H33B #30 C4B #26 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H33B #30 C5B #27 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H41B #31 C2B #19 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H41B #31 N1B #21 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H41B #31 H2B #22 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H41B #31 C5B #27 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H42B #32 C2B #19 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H42B #32 C1B #20 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H42B #32 N1B #21 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H42B #32 C3B #25 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H42B #32 H31B #28 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H43B #33 N1B #21 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H43B #33 C3B #25 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H43B #33 C5B #27 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H43B #33 H33B #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H51B #34 C2B #19 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H51B #34 C1B #20 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H51B #34 N1B #21 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H51B #34 C3B #25 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H51B #34 H32B #29 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H52B #35 C2B #19 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H52B #35 N1B #21 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H52B #35 H2B #22 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H52B #35 C4B #26 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H52B #35 H41B #31 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H53B #36 N1B #21 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H53B #36 C3B #25 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H53B #36 C4B #26 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H53B #36 H33B #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
REL-(1'R,3S,4S)-3-(1'-HYDROXYETHYL)-4-PHENYL-2-AZETIDINONE 981051410
New Structure Name/Conformational Index: DEXCIS
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN C1 #2 C=ON C2 #3 CR4R C3 #4 CR4R
N1 #5 NC=O C4 #6 CR C5 #7 CR O2 #8 OR
C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB
C10 #13 CB C11 #14 CB H2 #15 HC H3 #16 HC
H1 #17 HNCO H4 #18 HC H15 #19 HC H25 #20 HC
H35 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H5 #27 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 C1 #2 3 C2 #3 20 C3 #4 20
N1 #5 10 C4 #6 1 C5 #7 1 O2 #8 6
C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37
C10 #13 37 C11 #14 37 H2 #15 5 H3 #16 5
H1 #17 28 H4 #18 5 H15 #19 5 H25 #20 5
H35 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H5 #27 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
N1 #5 0.000 C4 #6 0.000 C5 #7 0.000 O2 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 H2 #15 0.000 H3 #16 0.000
H1 #17 0.000 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H5 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 C1 #2 0.577 C2 #3 0.053 C3 #4 0.333
N1 #5 -0.655 C4 #6 0.280 C5 #7 0.000 O2 #8 -0.680
C6 #9 -0.108 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150
C10 #13 -0.150 C11 #14 -0.150 H2 #15 0.000 H3 #16 0.000
H1 #17 0.370 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150
H10 #25 0.150 H11 #26 0.150 H5 #27 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -6.20872
Bond Stretching 4.06602
Angle Bending 7.35055
Out-of-Plane Bending -2.75968
Stretch-Bend -2.50909
Bond Torsion
Rotatable Bonds -0.19976
Ring Bonds 5.75262
Total Torsion 5.55286
Nonbonded
vdW Repulsion 43.06843
vdW Attraction -25.34612
Net vdW 17.72231
Electrostatic -35.63171
RMS gradient = 3.34E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 7 3 0 1.206 1.222 -0.016 0.240 12.950
C1 #2 C2 #3 3 20 0 1.544 1.530 0.014 0.046 3.298
C1 #2 N1 #5 3 10 0 1.363 1.369 -0.006 0.013 5.829
C2 #3 C3 #4 20 20 0 1.564 1.526 0.038 0.350 3.663
C2 #3 C4 #6 20 1 0 1.519 1.504 0.015 0.072 4.650
C2 #3 H2 #15 20 5 0 1.101 1.093 0.008 0.021 4.852
C3 #4 N1 #5 20 10 0 1.478 1.456 0.022 0.141 4.240
C3 #4 C6 #9 20 37 0 1.592 1.516 0.076 1.342 3.740
C3 #4 H3 #16 20 5 0 1.100 1.093 0.007 0.016 4.852
N1 #5 H1 #17 10 28 0 1.011 1.015 -0.004 0.006 6.663
C4 #6 C5 #7 1 1 0 1.523 1.508 0.015 0.063 4.258
C4 #6 O2 #8 1 6 0 1.428 1.418 0.010 0.036 5.047
C4 #6 H4 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H15 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #7 H25 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #7 H35 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
O2 #8 H5 #27 6 21 0 0.973 0.972 0.001 0.001 7.794
C6 #9 C7 #10 37 37 0 1.411 1.374 0.037 0.506 5.573
C6 #9 C11 #14 37 37 0 1.412 1.374 0.038 0.531 5.573
C7 #10 C8 #11 37 37 0 1.398 1.374 0.024 0.223 5.573
C7 #10 H7 #22 37 5 0 1.089 1.084 0.005 0.011 5.306
C8 #11 C9 #12 37 37 0 1.390 1.374 0.016 0.094 5.573
C8 #11 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #12 C10 #13 37 37 0 1.390 1.374 0.016 0.097 5.573
C9 #12 H9 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #13 C11 #14 37 37 0 1.398 1.374 0.024 0.228 5.573
C10 #13 H10 #25 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #14 H11 #26 37 5 0 1.090 1.084 0.006 0.012 5.306
TOTAL BOND STRAIN ENERGY = 4.0660
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #2 C2 7 3 20 0 139.402 129.492 9.910 1.429 0.713
O1 C1 #2 N1 7 3 10 0 128.846 127.152 1.694 0.056 0.907
C2 C1 #2 N1 20 3 10 4 91.621 92.724 -1.103 0.036 1.338
C1 C2 #3 C3 3 20 20 4 83.434 88.961 -5.527 1.060 1.524
C1 C2 #3 C4 3 20 1 0 116.040 114.940 1.100 0.024 0.906
C1 C2 #3 H2 3 20 5 0 111.053 112.989 -1.936 0.052 0.624
C3 C2 #3 C4 20 20 1 0 120.438 113.313 7.125 0.531 0.502
C3 C2 #3 H2 20 20 5 0 112.171 113.940 -1.769 0.039 0.564
C4 C2 #3 H2 1 20 5 0 110.996 114.057 -3.061 0.087 0.417
C2 C3 #4 N1 20 20 10 4 86.686 87.497 -0.811 0.021 1.468
C2 C3 #4 C6 20 20 37 0 121.828 119.709 2.119 0.081 0.833
C2 C3 #4 H3 20 20 5 0 110.858 113.940 -3.082 0.120 0.564
N1 C3 #4 C6 10 20 37 0 115.220 117.360 -2.140 0.098 0.963
N1 C3 #4 H3 10 20 5 0 109.017 112.010 -2.993 0.133 0.663
C6 C3 #4 H3 37 20 5 0 110.776 115.670 -4.894 0.300 0.552
C1 N1 #5 C3 3 10 20 4 93.331 93.349 -0.018 0.000 1.371
C1 N1 #5 H1 3 10 28 0 115.923 120.277 -4.354 0.246 0.575
C3 N1 #5 H1 20 10 28 0 127.042 123.394 3.648 0.158 0.555
C2 C4 #6 C5 20 1 1 0 110.913 108.659 2.254 0.112 1.021
C2 C4 #6 O2 20 1 6 0 108.348 108.202 0.146 0.001 1.293
C2 C4 #6 H4 20 1 5 0 111.751 111.000 0.751 0.009 0.706
C5 C4 #6 O2 1 1 6 0 107.281 108.133 -0.852 0.016 0.992
C5 C4 #6 H4 1 1 5 0 110.475 110.549 -0.074 0.000 0.636
O2 C4 #6 H4 6 1 5 0 107.896 108.577 -0.681 0.008 0.781
C4 C5 #7 H15 1 1 5 0 112.191 110.549 1.642 0.037 0.636
C4 C5 #7 H25 1 1 5 0 110.897 110.549 0.348 0.002 0.636
C4 C5 #7 H35 1 1 5 0 110.440 110.549 -0.109 0.000 0.636
H15 C5 #7 H25 5 1 5 0 108.060 108.836 -0.776 0.007 0.516
H15 C5 #7 H35 5 1 5 0 108.362 108.836 -0.474 0.003 0.516
H25 C5 #7 H35 5 1 5 0 106.689 108.836 -2.147 0.053 0.516
C4 O2 #8 H5 1 6 21 0 107.743 106.503 1.240 0.026 0.793
C3 C6 #9 C7 20 37 37 0 120.874 129.614 -8.740 1.322 0.744
C3 C6 #9 C11 20 37 37 0 123.212 129.614 -6.402 0.698 0.744
C7 C6 #9 C11 37 37 37 0 115.913 119.977 -4.064 0.249 0.669
C6 C7 #10 C8 37 37 37 0 122.285 119.977 2.308 0.077 0.669
C6 C7 #10 H7 37 37 5 0 119.284 120.571 -1.287 0.021 0.563
C8 C7 #10 H7 37 37 5 0 118.431 120.571 -2.140 0.057 0.563
C7 C8 #11 C9 37 37 37 0 119.984 119.977 0.007 0.000 0.669
C7 C8 #11 H8 37 37 5 0 119.983 120.571 -0.588 0.004 0.563
C9 C8 #11 H8 37 37 5 0 120.033 120.571 -0.538 0.004 0.563
C8 C9 #12 C10 37 37 37 0 119.592 119.977 -0.385 0.002 0.669
C8 C9 #12 H9 37 37 5 0 120.220 120.571 -0.351 0.002 0.563
C10 C9 #12 H9 37 37 5 0 120.189 120.571 -0.382 0.002 0.563
C9 C10 #13 C11 37 37 37 0 120.039 119.977 0.062 0.000 0.669
C9 C10 #13 H10 37 37 5 0 120.043 120.571 -0.528 0.003 0.563
C11 C10 #13 H10 37 37 5 0 119.917 120.571 -0.654 0.005 0.563
C6 C11 #14 C10 37 37 37 0 122.186 119.977 2.209 0.070 0.669
C6 C11 #14 H11 37 37 5 0 119.797 120.571 -0.774 0.007 0.563
C10 C11 #14 H11 37 37 5 0 118.017 120.571 -2.554 0.082 0.563
TOTAL ANGLE STRAIN ENERGY = 7.3506
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #2 C2 7 3 20 0 139.402 9.910 -0.016 -0.340 0.865
C2 C1 #2 O1 20 3 7 0 139.402 9.910 0.014 -0.064 -0.181
O1 C1 #2 N1 7 3 10 0 128.846 1.694 -0.016 -0.052 0.771
N1 C1 #2 O1 10 3 7 0 128.846 1.694 -0.006 -0.008 0.353
C2 C1 #2 N1 20 3 10 4 91.621 -1.103 0.014 -0.012 0.300
N1 C1 #2 C2 10 3 20 4 91.621 -1.103 -0.006 0.005 0.300
C1 C2 #3 C3 3 20 20 4 83.434 -5.527 0.014 -0.120 0.607
C3 C2 #3 C1 20 20 3 4 83.434 -5.527 0.038 -0.229 0.437
C1 C2 #3 C4 3 20 1 0 116.040 1.100 0.014 0.012 0.300
C4 C2 #3 C1 1 20 3 0 116.040 1.100 0.015 0.012 0.300
C1 C2 #3 H2 3 20 5 0 111.053 -1.936 0.014 0.003 -0.049
H2 C2 #3 C1 5 20 3 0 111.053 -1.936 0.008 -0.006 0.171
C3 C2 #3 C4 20 20 1 0 120.438 7.125 0.038 0.003 0.004
C4 C2 #3 C3 1 20 20 0 120.438 7.125 0.015 0.048 0.179
C3 C2 #3 H2 20 20 5 0 112.171 -1.769 0.038 -0.013 0.079
H2 C2 #3 C3 5 20 20 0 112.171 -1.769 0.008 -0.003 0.101
C4 C2 #3 H2 1 20 5 0 110.996 -3.061 0.015 -0.033 0.290
H2 C2 #3 C4 5 20 1 0 110.996 -3.061 0.008 -0.006 0.098
C2 C3 #4 N1 20 20 10 4 86.686 -0.811 0.038 -0.023 0.300
N1 C3 #4 C2 10 20 20 4 86.686 -0.811 0.022 -0.013 0.300
C2 C3 #4 C6 20 20 37 0 121.828 2.119 0.038 0.060 0.300
C6 C3 #4 C2 37 20 20 0 121.828 2.119 0.076 0.122 0.300
C2 C3 #4 H3 20 20 5 0 110.858 -3.082 0.038 -0.023 0.079
H3 C3 #4 C2 5 20 20 0 110.858 -3.082 0.007 -0.005 0.101
N1 C3 #4 C6 10 20 37 0 115.220 -2.140 0.022 -0.035 0.300
C6 C3 #4 N1 37 20 10 0 115.220 -2.140 0.076 -0.123 0.300
N1 C3 #4 H3 10 20 5 0 109.017 -2.993 0.022 -0.050 0.300
H3 C3 #4 N1 5 20 10 0 109.017 -2.993 0.007 -0.005 0.100
C6 C3 #4 H3 37 20 5 0 110.776 -4.894 0.076 -0.281 0.300
H3 C3 #4 C6 5 20 37 0 110.776 -4.894 0.007 -0.008 0.100
C1 N1 #5 C3 3 10 20 4 93.331 -0.018 -0.006 0.000 0.300
C3 N1 #5 C1 20 10 3 4 93.331 -0.018 0.022 0.000 0.300
C1 N1 #5 H1 3 10 28 0 115.923 -4.354 -0.006 0.008 0.137
H1 N1 #5 C1 28 10 3 0 115.923 -4.354 -0.004 0.003 0.066
C3 N1 #5 H1 20 10 28 0 127.042 3.648 0.022 0.061 0.300
H1 N1 #5 C3 28 10 20 0 127.042 3.648 -0.004 -0.003 0.100
C2 C4 #6 C5 20 1 1 0 110.913 2.254 0.015 0.025 0.300
C5 C4 #6 C2 1 1 20 0 110.913 2.254 0.015 0.025 0.300
C2 C4 #6 O2 20 1 6 0 108.348 0.146 0.015 0.002 0.300
O2 C4 #6 C2 6 1 20 0 108.348 0.146 0.010 0.001 0.300
C2 C4 #6 H4 20 1 5 0 111.751 0.751 0.015 0.009 0.327
H4 C4 #6 C2 5 1 20 0 111.751 0.751 0.001 0.000 0.069
C5 C4 #6 O2 1 1 6 0 107.281 -0.852 0.015 -0.005 0.173
O2 C4 #6 C5 6 1 1 0 107.281 -0.852 0.010 -0.009 0.417
C5 C4 #6 H4 1 1 5 0 110.475 -0.074 0.015 -0.001 0.227
H4 C4 #6 C5 5 1 1 0 110.475 -0.074 0.001 0.000 0.070
O2 C4 #6 H4 6 1 5 0 107.896 -0.681 0.010 -0.007 0.436
H4 C4 #6 O2 5 1 6 0 107.896 -0.681 0.001 0.000 0.013
C4 C5 #7 H15 1 1 5 0 112.191 1.642 0.015 0.014 0.227
H15 C5 #7 C4 5 1 1 0 112.191 1.642 -0.001 0.000 0.070
C4 C5 #7 H25 1 1 5 0 110.897 0.348 0.015 0.003 0.227
H25 C5 #7 C4 5 1 1 0 110.897 0.348 0.003 0.000 0.070
C4 C5 #7 H35 1 1 5 0 110.440 -0.109 0.015 -0.001 0.227
H35 C5 #7 C4 5 1 1 0 110.440 -0.109 0.002 0.000 0.070
H15 C5 #7 H25 5 1 5 0 108.060 -0.776 -0.001 0.000 0.115
H25 C5 #7 H15 5 1 5 0 108.060 -0.776 0.003 -0.001 0.115
H15 C5 #7 H35 5 1 5 0 108.362 -0.474 -0.001 0.000 0.115
H35 C5 #7 H15 5 1 5 0 108.362 -0.474 0.002 0.000 0.115
H25 C5 #7 H35 5 1 5 0 106.689 -2.147 0.003 -0.002 0.115
H35 C5 #7 H25 5 1 5 0 106.689 -2.147 0.002 -0.001 0.115
C4 O2 #8 H5 1 6 21 0 107.743 1.240 0.010 0.008 0.256
H5 O2 #8 C4 21 6 1 0 107.743 1.240 0.001 0.000 0.143
C3 C6 #9 C7 20 37 37 0 120.874 -8.740 0.076 -0.501 0.300
C7 C6 #9 C3 37 37 20 0 120.874 -8.740 0.037 -0.243 0.300
C3 C6 #9 C11 20 37 37 0 123.212 -6.402 0.076 -0.367 0.300
C11 C6 #9 C3 37 37 20 0 123.212 -6.402 0.038 -0.182 0.300
C7 C6 #9 C11 37 37 37 0 115.913 -4.064 0.037 0.155 -0.411
C11 C6 #9 C7 37 37 37 0 115.913 -4.064 0.038 0.159 -0.411
C6 C7 #10 C8 37 37 37 0 122.285 2.308 0.037 -0.088 -0.411
C8 C7 #10 C6 37 37 37 0 122.285 2.308 0.024 -0.058 -0.411
C6 C7 #10 H7 37 37 5 0 119.284 -1.287 0.037 -0.030 0.250
H7 C7 #10 C6 5 37 37 0 119.284 -1.287 0.005 -0.005 0.279
C8 C7 #10 H7 37 37 5 0 118.431 -2.140 0.024 -0.032 0.250
H7 C7 #10 C8 5 37 37 0 118.431 -2.140 0.005 -0.008 0.279
C7 C8 #11 C9 37 37 37 0 119.984 0.007 0.024 0.000 -0.411
C9 C8 #11 C7 37 37 37 0 119.984 0.007 0.016 0.000 -0.411
C7 C8 #11 H8 37 37 5 0 119.983 -0.588 0.024 -0.009 0.250
H8 C8 #11 C7 5 37 37 0 119.983 -0.588 0.003 -0.001 0.279
C9 C8 #11 H8 37 37 5 0 120.033 -0.538 0.016 -0.005 0.250
H8 C8 #11 C9 5 37 37 0 120.033 -0.538 0.003 -0.001 0.279
C8 C9 #12 C10 37 37 37 0 119.592 -0.385 0.016 0.006 -0.411
C10 C9 #12 C8 37 37 37 0 119.592 -0.385 0.016 0.006 -0.411
C8 C9 #12 H9 37 37 5 0 120.220 -0.351 0.016 -0.003 0.250
H9 C9 #12 C8 5 37 37 0 120.220 -0.351 0.003 -0.001 0.279
C10 C9 #12 H9 37 37 5 0 120.189 -0.382 0.016 -0.004 0.250
H9 C9 #12 C10 5 37 37 0 120.189 -0.382 0.003 -0.001 0.279
C9 C10 #13 C11 37 37 37 0 120.039 0.062 0.016 -0.001 -0.411
C11 C10 #13 C9 37 37 37 0 120.039 0.062 0.024 -0.002 -0.411
C9 C10 #13 H10 37 37 5 0 120.043 -0.528 0.016 -0.005 0.250
H10 C10 #13 C9 5 37 37 0 120.043 -0.528 0.003 -0.001 0.279
C11 C10 #13 H10 37 37 5 0 119.917 -0.654 0.024 -0.010 0.250
H10 C10 #13 C11 5 37 37 0 119.917 -0.654 0.003 -0.001 0.279
C6 C11 #14 C10 37 37 37 0 122.186 2.209 0.038 -0.086 -0.411
C10 C11 #14 C6 37 37 37 0 122.186 2.209 0.024 -0.056 -0.411
C6 C11 #14 H11 37 37 5 0 119.797 -0.774 0.038 -0.018 0.250
H11 C11 #14 C6 5 37 37 0 119.797 -0.774 0.006 -0.003 0.279
C10 C11 #14 H11 37 37 5 0 118.017 -2.554 0.024 -0.039 0.250
H11 C11 #14 C10 5 37 37 0 118.017 -2.554 0.006 -0.010 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.5091
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 N1 #5 7 3 20 10 -4.236 0.051 0.129
O1 C1 N1 C2 #3 7 3 10 20 3.538 0.035 0.129
C2 C1 N1 O1 #1 20 3 10 7 -2.756 0.021 0.129
C1 N1 C3 H1 #17 3 10 20 28 -40.014 -0.702 -0.020
C1 N1 H1 C3 #4 3 10 28 20 45.536 -0.909 -0.020
C3 N1 H1 C1 #2 20 10 28 3 -53.531 -1.256 -0.020
C3 C6 C7 C11 #14 20 37 37 37 0.256 0.000 0.035
C3 C6 C11 C7 #10 20 37 37 37 -0.263 0.000 0.035
C7 C6 C11 C3 #4 37 37 37 20 0.244 0.000 0.035
C6 C7 C8 H7 #22 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #11 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #9 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H8 #23 37 37 37 5 -0.116 0.000 0.015
C7 C8 H8 C9 #12 37 37 5 37 0.116 0.000 0.015
C9 C8 H8 C7 #10 37 37 5 37 -0.116 0.000 0.015
C8 C9 C10 H9 #24 37 37 37 5 -0.175 0.000 0.015
C8 C9 H9 C10 #13 37 37 5 37 0.176 0.000 0.015
C10 C9 H9 C8 #11 37 37 5 37 -0.176 0.000 0.015
C9 C10 C11 H10 #25 37 37 37 5 -0.087 0.000 0.015
C9 C10 H10 C11 #14 37 37 5 37 0.087 0.000 0.015
C11 C10 H10 C9 #12 37 37 5 37 -0.087 0.000 0.015
C6 C11 C10 H11 #26 37 37 37 5 -0.153 0.000 0.015
C6 C11 H11 C10 #13 37 37 5 37 0.149 0.000 0.015
C10 C11 H11 C6 #9 37 37 5 37 -0.146 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.7597
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 C2 #3 C3 7 3 20 20 0 159.135 0.000 0.000 0.000 0.000
O1 C1 #2 C2 #3 C4 7 3 20 1 0 38.383 0.269 0.000 0.400 0.400
O1 C1 #2 C2 #3 H2 7 3 20 5 0 -89.597 -0.064 0.000 0.000 -0.131
O1 C1 #2 N1 #5 C3 7 3 10 20 0 -158.926 0.776 0.000 6.000 0.000
O1 C1 #2 N1 #5 H1 7 3 10 28 0 -24.561 1.939 1.435 4.975 -0.454
C1 C2 #3 C3 #4 N1 3 20 20 10 4 15.326 0.000 0.000 0.000 0.000
C1 C2 #3 C3 #4 C6 3 20 20 37 0 -102.475 0.161 0.000 0.000 0.200
C1 C2 #3 C3 #4 H3 3 20 20 5 0 124.425 0.082 0.000 0.000 0.083
C1 C2 #3 C4 #6 C5 3 20 1 1 0 167.891 0.034 0.000 0.000 0.350
C1 C2 #3 C4 #6 O2 3 20 1 6 0 -74.607 0.049 0.000 0.000 0.350
C1 C2 #3 C4 #6 H4 3 20 1 5 0 44.136 0.057 0.000 0.000 0.350
C1 N1 #5 C3 #4 C2 3 10 20 20 4 -17.330 0.000 0.000 0.000 0.000
C1 N1 #5 C3 #4 C6 3 10 20 37 0 106.494 0.000 0.000 0.000 0.000
C1 N1 #5 C3 #4 H3 3 10 20 5 0 -128.263 0.000 0.000 0.000 0.000
C2 C1 #2 N1 #5 C3 20 3 10 20 4 17.534 0.545 0.000 6.000 0.000
C2 C1 #2 N1 #5 H1 20 3 10 28 0 151.899 1.331 0.000 6.000 0.000
C2 C3 #4 N1 #5 H1 20 20 10 28 0 -143.667 0.000 0.000 0.000 0.000
C2 C3 #4 C6 #9 C7 20 20 37 37 0 -116.929 0.000 0.000 0.000 0.000
C2 C3 #4 C6 #9 C11 20 20 37 37 0 63.377 0.000 0.000 0.000 0.000
C2 C4 #6 C5 #7 H15 20 1 1 5 0 -62.455 0.001 0.000 0.000 0.300
C2 C4 #6 C5 #7 H25 20 1 1 5 0 58.483 0.000 0.000 0.000 0.300
C2 C4 #6 C5 #7 H35 20 1 1 5 0 176.540 0.002 0.000 0.000 0.300
C2 C4 #6 O2 #8 H5 20 1 6 21 0 168.399 0.018 0.000 0.000 0.200
C3 C2 #3 C1 #2 N1 20 20 3 10 4 -16.627 -0.247 0.000 0.000 -0.300
C3 C2 #3 C4 #6 C5 20 20 1 1 0 69.872 0.023 0.000 0.000 0.350
C3 C2 #3 C4 #6 O2 20 20 1 6 0 -172.626 0.013 0.000 0.000 0.350
C3 C2 #3 C4 #6 H4 20 20 1 5 0 -53.882 0.009 0.000 0.000 0.361
C3 C6 #9 C7 #10 C8 20 37 37 37 0 179.848 0.000 0.000 7.000 0.000
C3 C6 #9 C7 #10 H7 20 37 37 5 0 -0.136 0.000 0.000 7.000 0.000
C3 C6 #9 C11 #14 C10 20 37 37 37 0 -179.845 0.000 0.000 7.000 0.000
C3 C6 #9 C11 #14 H11 20 37 37 5 0 -0.021 0.000 0.000 7.000 0.000
N1 C1 #2 C2 #3 C4 10 3 20 1 0 -137.379 -0.242 0.000 0.000 -0.300
N1 C1 #2 C2 #3 H2 10 3 20 5 0 94.641 -0.186 0.000 0.000 -0.300
N1 C3 #4 C2 #3 C4 10 20 20 1 0 131.743 0.182 0.000 0.000 0.200
N1 C3 #4 C2 #3 H2 10 20 20 5 0 -94.768 0.125 0.000 0.000 0.200
N1 C3 #4 C6 #9 C7 10 20 37 37 0 140.530 0.000 0.000 0.000 0.000
N1 C3 #4 C6 #9 C11 10 20 37 37 0 -39.164 0.000 0.000 0.000 0.000
C4 C2 #3 C3 #4 C6 1 20 20 37 0 13.942 0.175 0.000 0.000 0.200
C4 C2 #3 C3 #4 H3 1 20 20 5 0 -119.157 0.426 0.067 0.081 0.347
C5 C4 #6 C2 #3 H2 1 1 20 5 0 -64.102 0.004 0.000 0.000 0.350
C5 C4 #6 O2 #8 H5 1 1 6 21 0 -71.797 0.266 0.000 0.270 0.237
O2 C4 #6 C2 #3 H2 6 1 20 5 0 53.400 0.010 0.000 0.000 0.350
O2 C4 #6 C5 #7 H15 6 1 1 5 0 179.393 0.000 -0.654 1.072 0.279
O2 C4 #6 C5 #7 H25 6 1 1 5 0 -59.668 0.306 -0.654 1.072 0.279
O2 C4 #6 C5 #7 H35 6 1 1 5 0 58.389 0.280 -0.654 1.072 0.279
C6 C3 #4 C2 #3 H2 37 20 20 5 0 147.430 0.113 0.000 0.000 0.200
C6 C3 #4 N1 #5 H1 37 20 10 28 0 -19.843 0.000 0.000 0.000 0.000
C6 C7 #10 C8 #11 C9 37 37 37 37 0 0.170 0.000 0.000 7.000 0.000
C6 C7 #10 C8 #11 H8 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000
C6 C11 #14 C10 #13 C9 37 37 37 37 0 -0.192 0.000 0.000 7.000 0.000
C6 C11 #14 C10 #13 H10 37 37 37 5 0 179.909 0.000 0.000 7.000 0.000
C7 C6 #9 C3 #4 H3 37 37 20 5 0 16.203 0.000 0.000 0.000 0.000
C7 C6 #9 C11 #14 C10 37 37 37 37 0 0.447 0.000 0.000 7.000 0.000
C7 C6 #9 C11 #14 H11 37 37 37 5 0 -179.729 0.000 0.000 7.000 0.000
C7 C8 #11 C9 #12 C10 37 37 37 37 0 0.112 0.000 0.000 7.000 0.000
C7 C8 #11 C9 #12 H9 37 37 37 5 0 179.909 0.000 0.000 7.000 0.000
C8 C7 #10 C6 #9 C11 37 37 37 37 0 -0.436 0.000 0.000 7.000 0.000
C8 C9 #12 C10 #13 C11 37 37 37 37 0 -0.101 0.000 0.000 7.000 0.000
C8 C9 #12 C10 #13 H10 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000
C9 C8 #11 C7 #10 H7 37 37 37 5 0 -179.845 0.000 0.000 7.000 0.000
C9 C10 #13 C11 #14 H11 37 37 37 5 0 179.981 0.000 0.000 7.000 0.000
C10 C9 #12 C8 #11 H8 37 37 37 5 0 -179.754 0.000 0.000 7.000 0.000
C11 C6 #9 C3 #4 H3 37 37 20 5 0 -163.491 0.000 0.000 0.000 0.000
C11 C6 #9 C7 #10 H7 37 37 37 5 0 179.579 0.000 0.000 7.000 0.000
C11 C10 #13 C9 #12 H9 37 37 37 5 0 -179.899 0.000 0.000 7.000 0.000
H2 C2 #3 C3 #4 H3 5 20 20 5 0 14.331 0.367 0.000 0.000 0.424
H2 C2 #3 C4 #6 H4 5 20 1 5 0 172.144 0.014 0.000 0.000 0.344
H3 C3 #4 N1 #5 H1 5 20 10 28 0 105.400 0.000 0.000 0.000 0.000
H4 C4 #6 C5 #7 H15 5 1 1 5 0 62.026 -0.872 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H25 5 1 1 5 0 -177.035 -0.002 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H35 5 1 1 5 0 -58.978 -0.802 0.284 -1.386 0.314
H4 C4 #6 O2 #8 H5 5 1 6 21 0 47.243 0.389 0.596 -0.276 0.346
H7 C7 #10 C8 #11 H8 5 37 37 5 0 0.020 0.000 0.000 7.000 0.000
H8 C8 #11 C9 #12 H9 5 37 37 5 0 0.044 0.000 0.000 7.000 0.000
H9 C9 #12 C10 #13 H10 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H10 C10 #13 C11 #14 H11 5 37 37 5 0 0.082 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 5.5529
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-18.109 17.722 43.068 -25.346 -35.632 -0.200
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 O1 #1 3.242 0.054 0.395 -0.341 -14.358 3.747 0.067
C4 #6 O1 #1 3.252 0.047 0.381 -0.335 -12.037 3.747 0.067
C4 #6 N1 #5 3.394 0.052 0.405 -0.354 -13.263 3.914 0.070
C5 #7 C1 #2 3.914 -0.068 0.079 -0.147 0.000 3.961 0.068
C5 #7 C3 #4 3.266 0.199 0.656 -0.457 0.000 3.938 0.068
C5 #7 N1 #5 4.405 -0.049 0.015 -0.064 0.000 3.914 0.070
O2 #8 O1 #1 3.376 -0.070 0.132 -0.202 37.570 3.526 0.076
O2 #8 C1 #2 3.125 0.236 0.713 -0.477 -30.775 3.799 0.067
O2 #8 C3 #4 3.860 -0.066 0.050 -0.117 -14.423 3.771 0.068
O2 #8 N1 #5 4.250 -0.048 0.013 -0.062 34.395 3.742 0.071
C6 #9 O1 #1 4.143 -0.055 0.029 -0.084 4.875 3.916 0.061
C6 #9 C1 #2 3.168 0.676 1.383 -0.706 -4.822 4.095 0.067
C6 #9 C4 #6 3.190 0.565 1.216 -0.652 -2.325 4.075 0.067
C6 #9 C5 #7 3.525 0.055 0.397 -0.342 0.000 4.075 0.067
C7 #10 C1 #2 4.487 -0.053 0.020 -0.073 -6.334 4.095 0.067
C7 #10 C2 #3 3.815 -0.052 0.153 -0.205 -0.512 4.075 0.067
C7 #10 N1 #5 3.799 -0.053 0.154 -0.208 6.357 4.055 0.068
C7 #10 C4 #6 4.113 -0.066 0.059 -0.125 -3.350 4.075 0.067
C7 #10 C5 #7 3.938 -0.064 0.103 -0.166 0.000 4.075 0.067
C8 #11 C3 #4 3.917 -0.062 0.110 -0.172 -3.136 4.075 0.067
C9 #12 C3 #4 4.438 -0.054 0.022 -0.076 -3.696 4.075 0.067
C9 #12 C6 #9 2.846 3.307 4.957 -1.650 1.393 4.193 0.068
C10 #13 C3 #4 3.937 -0.064 0.103 -0.167 -3.120 4.075 0.067
C10 #13 N1 #5 4.476 -0.052 0.019 -0.071 7.209 4.055 0.068
C10 #13 C4 #6 4.656 -0.044 0.012 -0.055 -2.963 4.075 0.067
C10 #13 C7 #10 2.775 4.247 6.186 -1.939 1.984 4.193 0.068
C11 #14 O1 #1 4.077 -0.057 0.036 -0.093 6.880 3.916 0.061
C11 #14 C1 #2 3.440 0.145 0.560 -0.416 -8.235 4.095 0.067
C11 #14 C2 #3 3.454 0.113 0.503 -0.390 -0.565 4.075 0.067
C11 #14 N1 #5 3.115 0.761 1.510 -0.750 7.731 4.055 0.068
C11 #14 C4 #6 3.567 0.029 0.346 -0.317 -3.856 4.075 0.067
C11 #14 C5 #7 4.170 -0.065 0.049 -0.114 0.000 4.075 0.067
C11 #14 C8 #11 2.776 4.226 6.158 -1.933 1.983 4.193 0.068
H2 #15 O1 #1 3.133 -0.033 0.065 -0.098 0.000 3.280 0.036
H2 #15 N1 #5 2.656 0.502 0.900 -0.398 0.000 3.563 0.030
H2 #15 C5 #7 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H2 #15 O2 #8 2.611 0.285 0.624 -0.339 0.000 3.325 0.035
H2 #15 C6 #9 3.625 -0.022 0.044 -0.066 0.000 3.793 0.025
H3 #16 C1 #2 2.891 0.179 0.421 -0.242 0.000 3.633 0.027
H3 #16 C4 #6 3.392 -0.023 0.059 -0.083 0.000 3.599 0.028
H3 #16 C5 #7 3.637 -0.028 0.025 -0.052 0.000 3.599 0.028
H3 #16 C7 #10 2.731 0.635 1.046 -0.411 0.000 3.793 0.025
H3 #16 C11 #14 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025
H3 #16 H2 #15 2.385 0.120 0.300 -0.179 0.000 2.970 0.022
H1 #17 C2 #3 3.018 -0.020 0.093 -0.113 1.592 3.276 0.033
H1 #17 C6 #9 2.861 0.066 0.260 -0.193 -3.418 3.403 0.031
H1 #17 C11 #14 3.052 -0.006 0.122 -0.127 -5.942 3.403 0.031
H1 #17 H3 #16 2.857 -0.021 0.016 -0.036 0.000 2.792 0.021
H4 #18 O1 #1 3.241 -0.036 0.042 -0.078 0.000 3.280 0.036
H4 #18 C1 #2 2.776 0.332 0.646 -0.314 0.000 3.633 0.027
H4 #18 C3 #4 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H4 #18 N1 #5 3.536 -0.030 0.033 -0.062 0.000 3.563 0.030
H4 #18 C6 #9 2.976 0.201 0.438 -0.237 0.000 3.793 0.025
H4 #18 C7 #10 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H4 #18 C10 #13 3.884 -0.024 0.018 -0.042 0.000 3.793 0.025
H4 #18 C11 #14 2.919 0.268 0.536 -0.268 0.000 3.793 0.025
H4 #18 H2 #15 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022
H15 #19 C2 #3 2.801 0.260 0.545 -0.285 0.000 3.599 0.028
H15 #19 C3 #4 3.000 0.074 0.257 -0.183 0.000 3.599 0.028
H15 #19 O2 #8 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035
H15 #19 C6 #9 2.904 0.289 0.566 -0.277 0.000 3.793 0.025
H15 #19 C7 #10 3.006 0.172 0.394 -0.222 0.000 3.793 0.025
H15 #19 C8 #11 3.840 -0.024 0.021 -0.045 0.000 3.793 0.025
H15 #19 C11 #14 3.695 -0.024 0.034 -0.058 0.000 3.793 0.025
H15 #19 H4 #18 2.545 0.026 0.144 -0.118 0.000 2.970 0.022
H25 #20 C2 #3 2.752 0.336 0.656 -0.319 0.000 3.599 0.028
H25 #20 C3 #4 3.618 -0.028 0.026 -0.054 0.000 3.599 0.028
H25 #20 O2 #8 2.639 0.240 0.556 -0.316 0.000 3.325 0.035
H25 #20 H2 #15 2.596 0.010 0.114 -0.104 0.000 2.970 0.022
H25 #20 H4 #18 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H35 #21 C2 #3 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H35 #21 O2 #8 2.621 0.267 0.597 -0.330 0.000 3.325 0.035
H35 #21 H4 #18 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H7 #22 C3 #4 2.792 0.273 0.564 -0.291 4.377 3.599 0.028
H7 #22 C9 #12 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H7 #22 C10 #13 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025
H7 #22 C11 #14 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H7 #22 H3 #16 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H7 #22 H15 #19 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022
H8 #23 C6 #9 3.438 -0.009 0.084 -0.093 -1.157 3.793 0.025
H8 #23 C10 #13 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H8 #23 C11 #14 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025
H8 #23 H7 #22 2.460 0.065 0.212 -0.147 2.232 2.970 0.022
H9 #24 C6 #9 3.933 -0.023 0.015 -0.039 -1.351 3.793 0.025
H9 #24 C7 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H9 #24 C11 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #24 H8 #23 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H10 #25 C6 #9 3.438 -0.009 0.084 -0.093 -1.157 3.793 0.025
H10 #25 C7 #10 3.862 -0.024 0.020 -0.044 -1.910 3.793 0.025
H10 #25 C8 #11 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H10 #25 H9 #24 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H11 #26 O1 #1 3.276 -0.036 0.037 -0.073 -8.536 3.280 0.036
H11 #26 C1 #2 2.916 0.155 0.384 -0.229 9.691 3.633 0.027
H11 #26 C2 #3 3.332 -0.019 0.074 -0.093 0.781 3.599 0.028
H11 #26 C3 #4 2.852 0.196 0.450 -0.254 4.287 3.599 0.028
H11 #26 N1 #5 2.865 0.161 0.406 -0.245 -11.191 3.563 0.030
H11 #26 C4 #6 3.457 -0.026 0.047 -0.073 3.977 3.599 0.028
H11 #26 C7 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H11 #26 C8 #11 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025
H11 #26 C9 #12 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H11 #26 H1 #17 2.695 -0.020 0.033 -0.053 6.714 2.792 0.021
H11 #26 H4 #18 2.711 -0.011 0.067 -0.078 0.000 2.970 0.022
H11 #26 H10 #25 2.453 0.070 0.219 -0.150 2.239 2.970 0.022
H5 #27 C2 #3 3.226 -0.033 0.040 -0.073 1.612 3.276 0.033
H5 #27 C5 #7 2.621 0.196 0.477 -0.281 0.000 3.276 0.033
H5 #27 H4 #18 2.209 0.151 0.344 -0.193 0.000 2.792 0.021
H5 #27 H35 #21 2.452 0.007 0.106 -0.099 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-FORMYL-1,2,3,4-TETRAHYDRO-2-OXOPYRROLO(1,2-A)PYRIMIDINE-8 981051410
New Structure Name/Conformational Index: DEXGIW
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 6
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 6
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CR
C4 #5 CR N5 #6 NPYL C6 #7 C5A C7 #8 C5B
C8 #9 C5B C9 #10 C5A C10 #11 C=ON O10 #12 O=CN
N11 #13 NC=O C12 #14 C=ON O13 #15 O=CN H1 #16 HNCO
H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC
H6 #21 HC H7 #22 HC H11 #23 HNCO H12 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 1
C4 #5 1 N5 #6 39 C6 #7 63 C7 #8 64
C8 #9 64 C9 #10 63 C10 #11 3 O10 #12 7
N11 #13 10 C12 #14 3 O13 #15 7 H1 #16 28
H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5
H6 #21 5 H7 #22 5 H11 #23 28 H12 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000
C4 #5 0.000 N5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O10 #12 0.000
N11 #13 0.000 C12 #14 0.000 O13 #15 0.000 H1 #16 0.000
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H6 #21 0.000 H7 #22 0.000 H11 #23 0.000 H12 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.494 C2 #2 0.569 O2 #3 -0.570 C3 #4 0.061
C4 #5 0.256 N5 #6 0.048 C6 #7 -0.302 C7 #8 -0.150
C8 #9 -0.086 C9 #10 -0.088 C10 #11 0.716 O10 #12 -0.570
N11 #13 -0.490 C12 #14 0.570 O13 #15 -0.570 H1 #16 0.370
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H6 #21 0.150 H7 #22 0.150 H11 #23 0.370 H12 #24 0.060
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -60.11996
Bond Stretching 0.91768
Angle Bending 5.35492
Out-of-Plane Bending 0.14567
Stretch-Bend -0.00339
Bond Torsion
Rotatable Bonds 1.13831
Ring Bonds 0.09814
Total Torsion 1.23645
Nonbonded
vdW Repulsion 35.78705
vdW Attraction -20.95268
Net vdW 14.83436
Electrostatic -82.60565
RMS gradient = 3.82E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.373 1.369 0.004 0.006 5.829
N1 #1 C9 #10 10 63 0 1.376 1.369 0.007 0.022 6.137
N1 #1 H1 #16 10 28 0 1.018 1.015 0.003 0.005 6.663
C2 #2 O2 #3 3 7 0 1.229 1.222 0.007 0.049 12.950
C2 #2 C3 #4 3 1 0 1.517 1.492 0.025 0.176 4.190
C3 #4 C4 #5 1 1 0 1.517 1.508 0.009 0.022 4.258
C3 #4 H31 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #4 H32 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #5 N5 #6 1 39 0 1.448 1.445 0.003 0.004 6.114
C4 #5 H41 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #5 H42 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
N5 #6 C6 #7 39 63 0 1.361 1.364 -0.003 0.004 6.301
N5 #6 C9 #10 39 63 0 1.366 1.364 0.002 0.002 6.301
C6 #7 C7 #8 63 64 0 1.381 1.377 0.004 0.008 7.118
C6 #7 H6 #21 63 5 0 1.083 1.080 0.003 0.003 5.531
C7 #8 C8 #9 64 64 0 1.435 1.418 0.017 0.084 4.313
C7 #8 H7 #22 64 5 0 1.082 1.080 0.002 0.002 5.506
C8 #9 C9 #10 64 63 0 1.386 1.377 0.009 0.038 7.118
C8 #9 C10 #11 64 3 1 1.463 1.431 0.032 0.373 5.288
C10 #11 O10 #12 3 7 0 1.229 1.222 0.007 0.042 12.950
C10 #11 N11 #13 3 10 0 1.374 1.369 0.005 0.009 5.829
N11 #13 C12 #14 10 3 0 1.364 1.369 -0.005 0.012 5.829
N11 #13 H11 #23 10 28 0 1.006 1.015 -0.009 0.037 6.663
C12 #14 O13 #15 3 7 0 1.225 1.222 0.003 0.009 12.950
C12 #14 H12 #24 3 5 0 1.102 1.101 0.001 0.001 4.650
TOTAL BOND STRAIN ENERGY = 0.9177
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9 3 10 63 0 122.182 115.381 6.801 1.054 1.091
C2 N1 #1 H1 3 10 28 0 118.292 120.277 -1.985 0.050 0.575
C9 N1 #1 H1 63 10 28 0 119.526 118.099 1.427 0.028 0.640
N1 C2 #2 O2 10 3 7 0 121.414 127.152 -5.738 0.681 0.907
N1 C2 #2 C3 10 3 1 0 116.854 112.735 4.119 0.356 0.984
O2 C2 #2 C3 7 3 1 0 121.546 124.410 -2.864 0.172 0.938
C2 C3 #4 C4 3 1 1 0 112.028 107.517 4.511 0.336 0.777
C2 C3 #4 H31 3 1 5 0 109.134 108.385 0.749 0.008 0.650
C2 C3 #4 H32 3 1 5 0 107.232 108.385 -1.153 0.019 0.650
C4 C3 #4 H31 1 1 5 0 109.732 110.549 -0.817 0.009 0.636
C4 C3 #4 H32 1 1 5 0 110.511 110.549 -0.038 0.000 0.636
H31 C3 #4 H32 5 1 5 0 108.094 108.836 -0.742 0.006 0.516
C3 C4 #5 N5 1 1 39 0 110.608 109.170 1.438 0.042 0.927
C3 C4 #5 H41 1 1 5 0 111.012 110.549 0.463 0.003 0.636
C3 C4 #5 H42 1 1 5 0 111.084 110.549 0.535 0.004 0.636
N5 C4 #5 H41 39 1 5 0 108.572 106.299 2.273 0.090 0.811
N5 C4 #5 H42 39 1 5 0 106.460 106.299 0.161 0.000 0.811
H41 C4 #5 H42 5 1 5 0 108.962 108.836 0.126 0.000 0.516
C4 N5 #6 C6 1 39 63 0 127.702 123.380 4.322 0.339 0.854
C4 N5 #6 C9 1 39 63 0 121.834 123.380 -1.546 0.045 0.854
C6 N5 #6 C9 63 39 63 0 110.303 109.599 0.704 0.012 1.152
N5 C6 #7 C7 39 63 64 0 107.184 107.255 -0.071 0.000 0.813
N5 C6 #7 H6 39 63 5 0 121.778 121.127 0.651 0.006 0.617
C7 C6 #7 H6 64 63 5 0 131.027 131.721 -0.694 0.006 0.577
C6 C7 #8 C8 63 64 64 0 108.382 108.239 0.143 0.000 0.866
C6 C7 #8 H7 63 64 5 0 123.863 126.170 -2.307 0.059 0.501
C8 C7 #8 H7 64 64 5 0 127.748 127.405 0.343 0.001 0.546
C7 C8 #9 C9 64 64 63 0 105.381 108.239 -2.858 0.158 0.866
C7 C8 #9 C10 64 64 3 1 130.328 128.286 2.042 0.070 0.774
C9 C8 #9 C10 63 64 3 1 124.290 124.890 -0.600 0.007 0.828
N1 C9 #10 N5 10 63 39 0 120.516 120.356 0.160 0.001 1.084
N1 C9 #10 C8 10 63 64 0 130.744 128.750 1.994 0.074 0.867
N5 C9 #10 C8 39 63 64 0 108.718 107.255 1.463 0.038 0.813
C8 C10 #11 O10 64 3 7 1 121.944 124.133 -2.189 0.114 1.071
C8 C10 #11 N11 64 3 10 1 114.965 113.233 1.732 0.071 1.098
O10 C10 #11 N11 7 3 10 0 123.090 127.152 -4.062 0.337 0.907
C10 N11 #13 C12 3 10 3 0 123.519 120.274 3.245 0.160 0.709
C10 N11 #13 H11 3 10 28 0 121.097 120.277 0.820 0.008 0.575
C12 N11 #13 H11 3 10 28 0 115.213 120.277 -5.064 0.335 0.575
N11 C12 #14 O13 10 3 7 0 122.341 127.152 -4.811 0.476 0.907
N11 C12 #14 H12 10 3 5 0 114.792 111.761 3.031 0.172 0.874
O13 C12 #14 H12 7 3 5 0 122.866 123.439 -0.573 0.005 0.670
TOTAL ANGLE STRAIN ENERGY = 5.3549
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9 3 10 63 0 122.182 6.801 0.004 0.019 0.300
C9 N1 #1 C2 63 10 3 0 122.182 6.801 0.007 0.036 0.300
C2 N1 #1 H1 3 10 28 0 118.292 -1.985 0.004 -0.003 0.137
H1 N1 #1 C2 28 10 3 0 118.292 -1.985 0.003 -0.001 0.066
C9 N1 #1 H1 63 10 28 0 119.526 1.427 0.007 0.008 0.300
H1 N1 #1 C9 28 10 63 0 119.526 1.427 0.003 0.001 0.100
N1 C2 #2 O2 10 3 7 0 121.414 -5.738 0.004 -0.019 0.353
O2 C2 #2 N1 7 3 10 0 121.414 -5.738 0.007 -0.081 0.771
N1 C2 #2 C3 10 3 1 0 116.854 4.119 0.004 0.028 0.732
C3 C2 #2 N1 1 3 10 0 116.854 4.119 0.025 0.057 0.223
O2 C2 #2 C3 7 3 1 0 121.546 -2.864 0.007 -0.045 0.856
C3 C2 #2 O2 1 3 7 0 121.546 -2.864 0.025 -0.027 0.154
C2 C3 #4 C4 3 1 1 0 112.028 4.511 0.025 0.026 0.092
C4 C3 #4 C2 1 1 3 0 112.028 4.511 0.009 0.020 0.211
C2 C3 #4 H31 3 1 5 0 109.134 0.749 0.025 0.007 0.157
H31 C3 #4 C2 5 1 3 0 109.134 0.749 0.002 0.000 0.115
C2 C3 #4 H32 3 1 5 0 107.232 -1.153 0.025 -0.011 0.157
H32 C3 #4 C2 5 1 3 0 107.232 -1.153 0.004 -0.001 0.115
C4 C3 #4 H31 1 1 5 0 109.732 -0.817 0.009 -0.004 0.227
H31 C3 #4 C4 5 1 1 0 109.732 -0.817 0.002 0.000 0.070
C4 C3 #4 H32 1 1 5 0 110.511 -0.038 0.009 0.000 0.227
H32 C3 #4 C4 5 1 1 0 110.511 -0.038 0.004 0.000 0.070
H31 C3 #4 H32 5 1 5 0 108.094 -0.742 0.002 0.000 0.115
H32 C3 #4 H31 5 1 5 0 108.094 -0.742 0.004 -0.001 0.115
C3 C4 #5 N5 1 1 39 0 110.608 1.438 0.009 0.004 0.144
N5 C4 #5 C3 39 1 1 0 110.608 1.438 0.003 0.007 0.595
C3 C4 #5 H41 1 1 5 0 111.012 0.463 0.009 0.002 0.227
H41 C4 #5 C3 5 1 1 0 111.012 0.463 0.002 0.000 0.070
C3 C4 #5 H42 1 1 5 0 111.084 0.535 0.009 0.003 0.227
H42 C4 #5 C3 5 1 1 0 111.084 0.535 0.003 0.000 0.070
N5 C4 #5 H41 39 1 5 0 108.572 2.273 0.003 0.011 0.607
H41 C4 #5 N5 5 1 39 0 108.572 2.273 0.002 0.001 0.092
N5 C4 #5 H42 39 1 5 0 106.460 0.161 0.003 0.001 0.607
H42 C4 #5 N5 5 1 39 0 106.460 0.161 0.003 0.000 0.092
H41 C4 #5 H42 5 1 5 0 108.962 0.126 0.002 0.000 0.115
H42 C4 #5 H41 5 1 5 0 108.962 0.126 0.003 0.000 0.115
C4 N5 #6 C6 1 39 63 0 127.702 4.322 0.003 0.011 0.313
C6 N5 #6 C4 63 39 1 0 127.702 4.322 -0.003 -0.016 0.500
C4 N5 #6 C9 1 39 63 0 121.834 -1.546 0.003 -0.004 0.313
C9 N5 #6 C4 63 39 1 0 121.834 -1.546 0.002 -0.004 0.500
C6 N5 #6 C9 63 39 63 0 110.303 0.704 -0.003 -0.002 0.469
C9 N5 #6 C6 63 39 63 0 110.303 0.704 0.002 0.002 0.469
N5 C6 #7 C7 39 63 64 0 107.184 -0.071 -0.003 0.000 0.422
C7 C6 #7 N5 64 63 39 0 107.184 -0.071 0.004 0.000 0.409
N5 C6 #7 H6 39 63 5 0 121.778 0.651 -0.003 -0.003 0.654
H6 C6 #7 N5 5 63 39 0 121.778 0.651 0.003 0.000 0.009
C7 C6 #7 H6 64 63 5 0 131.027 -0.694 0.004 -0.002 0.370
H6 C6 #7 C7 5 63 64 0 131.027 -0.694 0.003 0.000 0.055
C6 C7 #8 C8 63 64 64 0 108.382 0.143 0.004 0.000 0.206
C8 C7 #8 C6 64 64 63 0 108.382 0.143 0.017 0.000 0.030
C6 C7 #8 H7 63 64 5 0 123.863 -2.307 0.004 -0.008 0.345
H7 C7 #8 C6 5 64 63 0 123.863 -2.307 0.002 -0.001 0.086
C8 C7 #8 H7 64 64 5 0 127.748 0.343 0.017 0.005 0.369
H7 C7 #8 C8 5 64 64 0 127.748 0.343 0.002 0.000 0.085
C7 C8 #9 C9 64 64 63 0 105.381 -2.858 0.017 -0.004 0.030
C9 C8 #9 C7 63 64 64 0 105.381 -2.858 0.009 -0.013 0.206
C7 C8 #9 C10 64 64 3 1 130.328 2.042 0.017 0.026 0.300
C10 C8 #9 C7 3 64 64 1 130.328 2.042 0.032 0.050 0.300
C9 C8 #9 C10 63 64 3 1 124.290 -0.600 0.009 -0.004 0.300
C10 C8 #9 C9 3 64 63 1 124.290 -0.600 0.032 -0.015 0.300
N1 C9 #10 N5 10 63 39 0 120.516 0.160 0.007 0.001 0.300
N5 C9 #10 N1 39 63 10 0 120.516 0.160 0.002 0.000 0.300
N1 C9 #10 C8 10 63 64 0 130.744 1.994 0.007 0.011 0.300
C8 C9 #10 N1 64 63 10 0 130.744 1.994 0.009 0.013 0.300
N5 C9 #10 C8 39 63 64 0 108.718 1.463 0.002 0.003 0.422
C8 C9 #10 N5 64 63 39 0 108.718 1.463 0.009 0.013 0.409
C8 C10 #11 O10 64 3 7 2 121.944 -2.189 0.032 -0.053 0.300
O10 C10 #11 C8 7 3 64 2 121.944 -2.189 0.007 -0.011 0.300
C8 C10 #11 N11 64 3 10 2 114.965 1.732 0.032 0.042 0.300
N11 C10 #11 C8 10 3 64 2 114.965 1.732 0.005 0.006 0.300
O10 C10 #11 N11 7 3 10 0 123.090 -4.062 0.007 -0.053 0.771
N11 C10 #11 O10 10 3 7 0 123.090 -4.062 0.005 -0.017 0.353
C10 N11 #13 C12 3 10 3 0 123.519 3.245 0.005 -0.008 -0.219
C12 N11 #13 C10 3 10 3 0 123.519 3.245 -0.005 0.009 -0.219
C10 N11 #13 H11 3 10 28 0 121.097 0.820 0.005 0.001 0.137
H11 N11 #13 C10 28 10 3 0 121.097 0.820 -0.009 -0.001 0.066
C12 N11 #13 H11 3 10 28 0 115.213 -5.064 -0.005 0.009 0.137
H11 N11 #13 C12 28 10 3 0 115.213 -5.064 -0.009 0.007 0.066
N11 C12 #14 O13 10 3 7 0 122.341 -4.811 -0.005 0.023 0.353
O13 C12 #14 N11 7 3 10 0 122.341 -4.811 0.003 -0.029 0.771
N11 C12 #14 H12 10 3 5 0 114.792 3.031 -0.005 -0.025 0.619
H12 C12 #14 N11 5 3 10 0 114.792 3.031 0.001 0.002 0.169
O13 C12 #14 H12 7 3 5 0 122.866 -0.573 0.003 -0.004 0.805
H12 C12 #14 O13 5 3 7 0 122.866 -0.573 0.001 0.000 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0034
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C9 H1 #16 3 10 63 28 0.000 0.000 -0.020
C2 N1 H1 C9 #10 3 10 28 63 0.000 0.000 -0.020
C9 N1 H1 C2 #2 63 10 28 3 0.000 0.000 -0.020
N1 C2 O2 C3 #4 10 3 7 1 -4.346 0.053 0.129
N1 C2 C3 O2 #3 10 3 1 7 4.157 0.049 0.129
O2 C2 C3 N1 #1 7 3 1 10 -4.353 0.054 0.129
C4 N5 C6 C9 #10 1 39 63 63 4.315 0.005 0.012
C4 N5 C9 C6 #7 1 39 63 63 -4.018 0.004 0.012
C6 N5 C9 C4 #5 63 39 63 1 3.639 0.003 0.012
N5 C6 C7 H6 #21 39 63 64 5 -0.938 0.000 0.019
N5 C6 H6 C7 #8 39 63 5 64 1.054 0.000 0.019
C7 C6 H6 N5 #6 64 63 5 39 -1.188 0.001 0.019
C6 C7 C8 H7 #22 63 64 64 5 -0.747 0.000 0.006
C6 C7 H7 C8 #9 63 64 5 64 0.854 0.000 0.006
C8 C7 H7 C6 #7 64 64 5 63 -0.896 0.000 0.006
C7 C8 C9 C10 #11 64 64 63 3 0.221 0.000 0.040
C7 C8 C10 C9 #10 64 64 3 63 -0.279 0.000 0.040
C9 C8 C10 C7 #8 63 64 3 64 0.257 0.000 0.040
N1 C9 N5 C8 #9 10 63 39 64 1.475 0.002 0.050
N1 C9 C8 N5 #6 10 63 64 39 -1.678 0.003 0.050
N5 C9 C8 N1 #1 39 63 64 10 1.342 0.002 0.050
C8 C10 O10 N11 #13 64 3 7 10 -0.322 0.000 0.116
C8 C10 N11 O10 #12 64 3 10 7 0.302 0.000 0.116
O10 C10 N11 C8 #9 7 3 10 64 -0.326 0.000 0.116
C10 N11 C12 H11 #23 3 10 3 28 4.271 -0.012 -0.030
C10 N11 H11 C12 #14 3 10 28 3 -4.158 -0.011 -0.030
C12 N11 H11 C10 #11 3 10 28 3 3.935 -0.010 -0.030
N11 C12 O13 H12 #24 10 3 7 5 -0.314 0.000 0.102
N11 C12 H12 O13 #15 10 3 5 7 0.292 0.000 0.102
O13 C12 H12 N11 #13 7 3 5 10 -0.316 0.000 0.102
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1457
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #4 C4 10 3 1 1 0 36.027 0.025 -0.927 1.112 1.388
N1 C2 #2 C3 #4 H31 10 3 1 5 0 157.754 0.110 -0.412 0.693 0.087
N1 C2 #2 C3 #4 H32 10 3 1 5 0 -85.387 0.499 -0.412 0.693 0.087
N1 C9 #10 N5 #6 C4 10 63 39 1 0 -4.546 0.025 0.000 4.000 0.000
N1 C9 #10 N5 #6 C6 10 63 39 63 0 179.739 0.000 0.000 4.000 0.000
N1 C9 #10 C8 #9 C7 10 63 64 64 0 179.979 0.000 0.000 7.000 0.000
N1 C9 #10 C8 #9 C10 10 63 64 3 0 -0.288 0.000 0.000 7.000 0.000
C2 N1 #1 C9 #10 N5 3 10 63 39 0 -8.256 0.124 0.000 6.000 0.000
C2 N1 #1 C9 #10 C8 3 10 63 64 0 173.691 0.072 0.000 6.000 0.000
C2 C3 #4 C4 #5 N5 3 1 1 39 0 -45.406 0.042 0.000 0.000 0.300
C2 C3 #4 C4 #5 H41 3 1 1 5 0 -166.000 0.000 -0.256 0.058 0.000
C2 C3 #4 C4 #5 H42 3 1 1 5 0 72.590 -0.113 -0.256 0.058 0.000
O2 C2 #2 N1 #1 C9 7 3 10 63 0 175.969 0.030 0.000 6.000 0.000
O2 C2 #2 N1 #1 H1 7 3 10 28 0 -4.022 1.009 1.435 4.975 -0.454
O2 C2 #2 C3 #4 C4 7 3 1 1 0 -148.853 0.269 0.825 0.139 0.325
O2 C2 #2 C3 #4 H31 7 3 1 5 0 -27.126 0.507 0.659 -1.407 0.308
O2 C2 #2 C3 #4 H32 7 3 1 5 0 89.733 -0.924 0.659 -1.407 0.308
C3 C2 #2 N1 #1 C9 1 3 10 63 0 -8.904 0.144 0.000 6.000 0.000
C3 C2 #2 N1 #1 H1 1 3 10 28 0 171.105 0.208 -0.294 5.805 1.342
C3 C4 #5 N5 #6 C6 1 1 39 63 0 -153.380 -0.039 0.000 -0.080 -0.056
C3 C4 #5 N5 #6 C9 1 1 39 63 0 31.702 -0.048 0.000 -0.080 -0.056
C4 N5 #6 C6 #7 C7 1 39 63 64 0 -174.315 0.039 0.000 4.000 0.000
C4 N5 #6 C6 #7 H6 1 39 63 5 0 4.582 0.026 0.000 4.000 0.000
C4 N5 #6 C9 #10 C8 1 39 63 64 0 173.896 0.045 0.000 4.000 0.000
N5 C4 #5 C3 #4 H31 39 1 1 5 0 -166.790 0.032 0.000 0.000 0.278
N5 C4 #5 C3 #4 H32 39 1 1 5 0 74.102 0.036 0.000 0.000 0.278
N5 C6 #7 C7 #8 C8 39 63 64 64 0 0.040 0.000 0.000 7.000 0.000
N5 C6 #7 C7 #8 H7 39 63 64 5 0 179.140 0.002 0.000 7.000 0.000
N5 C9 #10 N1 #1 H1 39 63 10 28 0 171.734 0.124 0.000 6.000 0.000
N5 C9 #10 C8 #9 C7 39 63 64 64 0 1.751 0.007 0.000 7.000 0.000
N5 C9 #10 C8 #9 C10 39 63 64 3 0 -178.516 0.005 0.000 7.000 0.000
C6 N5 #6 C4 #5 H41 63 39 1 5 0 -31.342 -0.053 0.000 0.000 -0.113
C6 N5 #6 C4 #5 H42 63 39 1 5 0 85.833 -0.044 0.000 0.000 -0.113
C6 N5 #6 C9 #10 C8 63 39 63 64 0 -1.819 0.004 0.000 4.000 0.000
C6 C7 #8 C8 #9 C9 63 64 64 63 0 -1.102 0.003 0.000 7.000 0.000
C6 C7 #8 C8 #9 C10 63 64 64 3 0 179.187 0.001 0.000 7.000 0.000
C7 C6 #7 N5 #6 C9 64 63 39 63 0 1.083 0.001 0.000 4.000 0.000
C7 C8 #9 C10 #11 O10 64 64 3 7 1 -177.342 0.005 0.000 2.500 0.000
C7 C8 #9 C10 #11 N11 64 64 3 10 1 2.302 0.004 0.000 2.500 0.000
C8 C7 #8 C6 #7 H6 64 64 63 5 0 -178.717 0.004 0.000 7.000 0.000
C8 C9 #10 N1 #1 H1 64 63 10 28 0 -6.318 0.073 0.000 6.000 0.000
C8 C10 #11 N11 #13 C12 64 3 10 3 2 177.251 0.014 0.000 6.000 0.000
C8 C10 #11 N11 #13 H11 64 3 10 28 2 2.240 0.009 0.000 6.000 0.000
C9 N5 #6 C4 #5 H41 63 39 1 5 0 153.739 -0.046 0.000 0.000 -0.113
C9 N5 #6 C4 #5 H42 63 39 1 5 0 -89.086 -0.054 0.000 0.000 -0.113
C9 N5 #6 C6 #7 H6 63 39 63 5 0 179.980 0.000 0.000 4.000 0.000
C9 C8 #9 C7 #8 H7 63 64 64 5 0 179.843 0.000 0.000 7.000 0.000
C9 C8 #9 C10 #11 O10 63 64 3 7 1 2.995 0.007 0.000 2.500 0.000
C9 C8 #9 C10 #11 N11 63 64 3 10 1 -177.360 0.005 0.000 2.500 0.000
C10 C8 #9 C7 #8 H7 3 64 64 5 0 0.132 0.000 0.000 7.000 0.000
C10 N11 #13 C12 #14 O13 3 10 3 7 0 -175.957 -0.004 0.776 -0.585 -0.145
C10 N11 #13 C12 #14 H12 3 10 3 5 0 3.697 -0.521 -0.751 5.348 0.209
O10 C10 #11 N11 #13 C12 7 3 10 3 0 -3.109 0.630 0.776 -0.585 -0.145
O10 C10 #11 N11 #13 H11 7 3 10 28 0 -178.121 0.005 1.435 4.975 -0.454
O13 C12 #14 N11 #13 H11 7 3 10 28 0 -0.679 0.982 1.435 4.975 -0.454
H31 C3 #4 C4 #5 H41 5 1 1 5 0 72.616 -1.045 0.284 -1.386 0.314
H31 C3 #4 C4 #5 H42 5 1 1 5 0 -48.793 -0.523 0.284 -1.386 0.314
H32 C3 #4 C4 #5 H41 5 1 1 5 0 -46.492 -0.452 0.284 -1.386 0.314
H32 C3 #4 C4 #5 H42 5 1 1 5 0 -167.901 -0.027 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H7 5 63 64 5 0 0.383 0.000 0.000 7.000 0.000
H11 N11 #13 C12 #14 H12 28 10 3 5 0 178.976 0.002 -0.388 5.972 0.459
TOTAL TORSION STRAIN ENERGY = 1.2365
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-66.633 14.834 35.787 -20.953 -82.606 1.138
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 N1 #1 2.831 1.711 2.847 -1.136 -10.917 3.914 0.070
C4 #5 O2 #3 3.611 -0.063 0.106 -0.169 -9.911 3.747 0.067
N5 #6 C2 #2 2.806 2.312 3.657 -1.345 2.362 3.984 0.070
N5 #6 O2 #3 4.029 -0.060 0.029 -0.089 -2.209 3.776 0.068
C6 #7 N1 #1 3.535 0.038 0.369 -0.332 10.350 4.055 0.068
C6 #7 C2 #2 4.149 -0.066 0.057 -0.123 -13.572 4.095 0.067
C6 #7 C3 #4 3.719 -0.033 0.209 -0.242 -1.216 4.075 0.067
C7 #8 N1 #1 3.603 0.001 0.294 -0.293 5.052 4.055 0.068
C7 #8 C2 #2 4.594 -0.048 0.015 -0.063 -6.103 4.095 0.067
C7 #8 C3 #4 4.572 -0.048 0.015 -0.063 -0.657 4.075 0.067
C7 #8 C4 #5 3.621 0.001 0.289 -0.287 -2.601 4.075 0.067
C8 #9 C2 #2 3.734 -0.032 0.212 -0.244 -3.220 4.095 0.067
C8 #9 C3 #4 4.157 -0.065 0.052 -0.117 -0.414 4.075 0.067
C8 #9 C4 #5 3.616 0.004 0.293 -0.290 -1.493 4.075 0.067
C9 #10 O2 #3 3.527 -0.016 0.225 -0.241 3.477 3.916 0.061
C9 #10 C3 #4 2.804 2.823 4.308 -1.485 -0.466 4.075 0.067
C10 #11 N1 #1 3.113 0.507 1.148 -0.641 -27.853 3.938 0.070
C10 #11 C2 #2 4.477 -0.048 0.015 -0.063 29.885 3.984 0.068
C10 #11 N5 #6 3.644 -0.036 0.214 -0.250 2.298 3.984 0.070
C10 #11 C6 #7 3.718 -0.027 0.224 -0.251 -14.274 4.095 0.067
O10 #12 N1 #1 2.916 0.573 1.249 -0.675 31.529 3.717 0.070
O10 #12 C2 #2 4.240 -0.047 0.014 -0.061 -25.103 3.776 0.066
O10 #12 N5 #6 4.218 -0.050 0.016 -0.066 -2.111 3.776 0.068
O10 #12 C7 #8 3.717 -0.053 0.118 -0.171 5.653 3.916 0.061
O10 #12 C9 #10 2.897 1.133 1.989 -0.857 4.221 3.916 0.061
N11 #13 N1 #1 4.464 -0.047 0.012 -0.058 17.809 3.890 0.072
N11 #13 C6 #7 4.305 -0.060 0.031 -0.092 11.269 4.055 0.068
N11 #13 C7 #8 2.976 1.393 2.398 -1.005 6.050 4.055 0.068
N11 #13 C9 #10 3.699 -0.033 0.214 -0.247 2.851 4.055 0.068
C12 #14 C7 #8 4.335 -0.060 0.032 -0.092 -6.475 4.095 0.067
C12 #14 C8 #9 3.687 -0.018 0.247 -0.265 -3.267 4.095 0.067
C12 #14 O10 #12 2.800 1.182 2.091 -0.909 -28.389 3.776 0.066
O13 #15 C10 #11 3.530 -0.050 0.153 -0.204 -28.390 3.776 0.066
O13 #15 O10 #12 4.023 -0.048 0.012 -0.060 26.487 3.493 0.076
H1 #16 O2 #3 2.502 -0.019 0.014 -0.033 -20.585 2.443 0.019
H1 #16 C3 #4 3.389 -0.032 0.021 -0.053 1.634 3.276 0.033
H1 #16 N5 #6 3.293 -0.034 0.035 -0.069 1.312 3.299 0.034
H1 #16 C8 #9 2.789 0.119 0.347 -0.228 -2.791 3.403 0.031
H1 #16 C10 #11 2.881 0.017 0.175 -0.158 30.020 3.299 0.033
H1 #16 O10 #12 2.300 -0.016 0.041 -0.056 -29.805 2.443 0.019
H31 #17 N1 #1 3.338 -0.023 0.068 -0.091 0.000 3.563 0.030
H31 #17 O2 #3 2.566 0.310 0.666 -0.356 0.000 3.280 0.036
H31 #17 N5 #6 3.371 -0.020 0.073 -0.093 0.000 3.633 0.028
H31 #17 C9 #10 3.814 -0.025 0.023 -0.047 0.000 3.793 0.025
H32 #18 N1 #1 2.907 0.123 0.346 -0.223 0.000 3.563 0.030
H32 #18 O2 #3 2.891 0.008 0.173 -0.165 0.000 3.280 0.036
H32 #18 N5 #6 2.818 0.277 0.572 -0.295 0.000 3.633 0.028
H32 #18 C6 #7 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025
H32 #18 C9 #10 3.158 0.066 0.228 -0.162 0.000 3.793 0.025
H41 #19 N1 #1 3.823 -0.026 0.012 -0.037 0.000 3.563 0.030
H41 #19 C2 #2 3.457 -0.024 0.052 -0.076 0.000 3.633 0.027
H41 #19 C6 #7 2.691 0.750 1.202 -0.452 0.000 3.793 0.025
H41 #19 C7 #8 3.985 -0.023 0.013 -0.036 0.000 3.793 0.025
H41 #19 C9 #10 3.305 0.014 0.135 -0.121 0.000 3.793 0.025
H41 #19 H31 #17 2.583 0.014 0.121 -0.107 0.000 2.970 0.022
H41 #19 H32 #18 2.432 0.083 0.241 -0.158 0.000 2.970 0.022
H42 #20 N1 #1 3.207 -0.008 0.111 -0.118 0.000 3.563 0.030
H42 #20 C2 #2 2.883 0.187 0.434 -0.246 0.000 3.633 0.027
H42 #20 C6 #7 2.969 0.209 0.449 -0.241 0.000 3.793 0.025
H42 #20 C7 #8 4.020 -0.022 0.012 -0.034 0.000 3.793 0.025
H42 #20 C8 #9 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025
H42 #20 C9 #10 2.926 0.260 0.524 -0.264 0.000 3.793 0.025
H42 #20 H31 #17 2.433 0.082 0.240 -0.158 0.000 2.970 0.022
H42 #20 H32 #18 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #21 C4 #5 2.827 0.225 0.494 -0.269 3.319 3.599 0.028
H6 #21 C8 #9 3.349 0.004 0.115 -0.111 -0.945 3.793 0.025
H6 #21 C9 #10 3.261 0.026 0.158 -0.131 -0.988 3.793 0.025
H6 #21 H41 #19 2.595 0.010 0.114 -0.104 0.000 2.970 0.022
H7 #22 N5 #6 3.245 -0.003 0.116 -0.119 0.540 3.633 0.028
H7 #22 C9 #10 3.298 0.016 0.138 -0.122 -0.977 3.793 0.025
H7 #22 C10 #11 3.055 0.058 0.227 -0.169 8.613 3.633 0.027
H7 #22 N11 #13 2.895 0.134 0.363 -0.229 -8.288 3.563 0.030
H7 #22 H6 #21 2.696 -0.009 0.072 -0.081 2.041 2.970 0.022
H11 #23 C7 #8 2.606 0.368 0.721 -0.353 -6.939 3.403 0.031
H11 #23 C8 #9 2.554 0.484 0.885 -0.402 -3.043 3.403 0.031
H11 #23 O13 #15 2.451 -0.019 0.018 -0.037 -21.003 2.443 0.019
H11 #23 H7 #22 2.191 0.172 0.375 -0.203 8.222 2.792 0.021
H12 #24 C8 #9 4.033 -0.022 0.011 -0.033 -0.420 3.793 0.025
H12 #24 C10 #11 2.589 0.795 1.285 -0.490 4.054 3.633 0.027
H12 #24 O10 #12 2.454 0.581 1.054 -0.473 -4.535 3.280 0.036
H12 #24 H11 #23 2.956 -0.019 0.010 -0.029 1.840 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2,2,5,6,6-HEXAFLUORO-TRICYCLO(3.3.0.0-6,8-)OCTANE (AT -10 981051410
New Structure Name/Conformational Index: DEZDUH
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 0 PI electrons
SUBRING 3 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
F1 #1 F F2 #2 F F3 #3 F F4 #4 F
F5 #5 F F6 #6 F C1 #7 CR4R C2 #8 CR4R
C3 #9 CR C4 #10 CR C5 #11 CR4R C6 #12 CR4R
C7 #13 CR C8 #14 CR H4 #15 HC H4_ #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H7_ #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
F1 #1 11 F2 #2 11 F3 #3 11 F4 #4 11
F5 #5 11 F6 #6 11 C1 #7 20 C2 #8 20
C3 #9 1 C4 #10 1 C5 #11 20 C6 #12 20
C7 #13 1 C8 #14 1 H4 #15 5 H4_ #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H7_ #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
F1 #1 0.000 F2 #2 0.000 F3 #3 0.000 F4 #4 0.000
F5 #5 0.000 F6 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 H4 #15 0.000 H4_ #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H7_ #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
F1 #1 -0.298 F2 #2 -0.298 F3 #3 -0.340 F4 #4 -0.340
F5 #5 -0.340 F6 #6 -0.340 C1 #7 0.298 C2 #8 0.298
C3 #9 0.680 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.680 H4 #15 0.000 H4_ #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H7_ #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 50.63786
Bond Stretching 2.18304
Angle Bending 29.82331
Out-of-Plane Bending 0.00000
Stretch-Bend -3.06309
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 12.39415
Total Torsion 12.39415
Nonbonded
vdW Repulsion 14.16664
vdW Attraction -12.84701
Net vdW 1.31963
Electrostatic 7.98083
RMS gradient = 2.50E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
F1 #1 C1 #7 11 20 0 1.344 1.348 -0.004 0.007 6.339
F2 #2 C2 #8 11 20 0 1.344 1.348 -0.004 0.008 6.339
F3 #3 C3 #9 11 1 0 1.349 1.360 -0.011 0.053 6.011
F4 #4 C3 #9 11 1 0 1.345 1.360 -0.015 0.094 6.011
F5 #5 C8 #14 11 1 0 1.345 1.360 -0.015 0.095 6.011
F6 #6 C8 #14 11 1 0 1.349 1.360 -0.011 0.053 6.011
C1 #7 C2 #8 20 20 0 1.549 1.526 0.023 0.136 3.663
C1 #7 C5 #11 20 20 0 1.567 1.526 0.041 0.408 3.663
C1 #7 C8 #14 20 1 0 1.512 1.504 0.008 0.021 4.650
C2 #8 C3 #9 20 1 0 1.512 1.504 0.008 0.021 4.650
C2 #8 C6 #12 20 20 0 1.567 1.526 0.041 0.408 3.663
C3 #9 C4 #10 1 1 0 1.515 1.508 0.007 0.016 4.258
C4 #10 C5 #11 1 20 0 1.523 1.504 0.019 0.122 4.650
C4 #10 H4 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #10 H4_ #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #11 C6 #12 20 20 0 1.576 1.526 0.050 0.598 3.663
C5 #11 H5 #17 20 5 0 1.091 1.093 -0.002 0.002 4.852
C6 #12 C7 #13 20 1 0 1.523 1.504 0.019 0.121 4.650
C6 #12 H6 #18 20 5 0 1.091 1.093 -0.002 0.001 4.852
C7 #13 C8 #14 1 1 0 1.515 1.508 0.007 0.016 4.258
C7 #13 H7 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #13 H7_ #20 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.1830
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
F1 C1 #7 C2 11 20 20 0 120.881 116.673 4.208 0.396 1.051
F1 C1 #7 C5 11 20 20 0 118.999 116.673 2.326 0.123 1.051
F1 C1 #7 C8 11 20 1 0 116.009 110.993 5.016 0.624 1.173
C2 C1 #7 C5 20 20 20 4 80.583 90.294 -9.711 2.536 1.149
C2 C1 #7 C8 20 20 1 0 107.302 113.313 -6.011 0.414 0.502
C5 C1 #7 C8 20 20 1 0 107.547 113.313 -5.766 0.381 0.502
F2 C2 #8 C1 11 20 20 0 120.879 116.673 4.206 0.396 1.051
F2 C2 #8 C3 11 20 1 0 116.010 110.993 5.017 0.625 1.173
F2 C2 #8 C6 11 20 20 0 119.002 116.673 2.329 0.123 1.051
C1 C2 #8 C3 20 20 1 0 107.300 113.313 -6.013 0.415 0.502
C1 C2 #8 C6 20 20 20 4 80.580 90.294 -9.714 2.538 1.149
C3 C2 #8 C6 1 20 20 0 107.548 113.313 -5.765 0.381 0.502
F3 C3 #9 F4 11 1 11 0 109.122 106.081 3.041 0.325 1.638
F3 C3 #9 C2 11 1 20 0 111.141 107.637 3.504 0.326 1.243
F3 C3 #9 C4 11 1 1 0 111.511 108.313 3.198 0.269 1.225
F4 C3 #9 C2 11 1 20 0 112.120 107.637 4.483 0.530 1.243
F4 C3 #9 C4 11 1 1 0 112.382 108.313 4.069 0.432 1.225
C2 C3 #9 C4 20 1 1 0 100.386 108.659 -8.273 1.620 1.021
C3 C4 #10 C5 1 1 20 0 98.573 108.659 -10.086 2.437 1.021
C3 C4 #10 H4 1 1 5 0 112.434 110.549 1.885 0.049 0.636
C3 C4 #10 H4_ 1 1 5 0 112.438 110.549 1.889 0.049 0.636
C5 C4 #10 H4 20 1 5 0 111.523 111.000 0.523 0.004 0.706
C5 C4 #10 H4_ 20 1 5 0 111.536 111.000 0.536 0.004 0.706
H4 C4 #10 H4_ 5 1 5 0 109.949 108.836 1.113 0.014 0.516
C1 C5 #11 C4 20 20 1 0 107.051 113.313 -6.262 0.450 0.502
C1 C5 #11 C6 20 20 20 4 79.757 90.294 -10.537 3.002 1.149
C1 C5 #11 H5 20 20 5 0 118.458 113.940 4.518 0.244 0.564
C4 C5 #11 C6 1 20 20 0 108.284 113.313 -5.029 0.288 0.502
C4 C5 #11 H5 1 20 5 0 118.530 114.057 4.473 0.177 0.417
C6 C5 #11 H5 20 20 5 0 118.166 113.940 4.226 0.214 0.564
C2 C6 #12 C5 20 20 20 4 79.759 90.294 -10.535 3.001 1.149
C2 C6 #12 C7 20 20 1 0 107.054 113.313 -6.259 0.450 0.502
C2 C6 #12 H6 20 20 5 0 118.457 113.940 4.517 0.244 0.564
C5 C6 #12 C7 20 20 1 0 108.284 113.313 -5.029 0.288 0.502
C5 C6 #12 H6 20 20 5 0 118.169 113.940 4.229 0.215 0.564
C7 C6 #12 H6 1 20 5 0 118.526 114.057 4.469 0.177 0.417
C6 C7 #13 C8 20 1 1 0 98.577 108.659 -10.082 2.435 1.021
C6 C7 #13 H7 20 1 5 0 111.530 111.000 0.530 0.004 0.706
C6 C7 #13 H7_ 20 1 5 0 111.540 111.000 0.540 0.005 0.706
C8 C7 #13 H7 1 1 5 0 112.432 110.549 1.883 0.049 0.636
C8 C7 #13 H7_ 1 1 5 0 112.429 110.549 1.880 0.049 0.636
H7 C7 #13 H7_ 5 1 5 0 109.946 108.836 1.110 0.014 0.516
F5 C8 #14 F6 11 1 11 0 109.122 106.081 3.041 0.325 1.638
F5 C8 #14 C1 11 1 20 0 112.116 107.637 4.479 0.530 1.243
F5 C8 #14 C7 11 1 1 0 112.390 108.313 4.077 0.434 1.225
F6 C8 #14 C1 11 1 20 0 111.140 107.637 3.503 0.326 1.243
F6 C8 #14 C7 11 1 1 0 111.514 108.313 3.201 0.269 1.225
C1 C8 #14 C7 20 1 1 0 100.381 108.659 -8.278 1.623 1.021
TOTAL ANGLE STRAIN ENERGY = 29.8233
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
F1 C1 #7 C2 11 20 20 0 120.881 4.208 -0.004 -0.013 0.300
C2 C1 #7 F1 20 20 11 0 120.881 4.208 0.023 0.074 0.300
F1 C1 #7 C5 11 20 20 0 118.999 2.326 -0.004 -0.007 0.300
C5 C1 #7 F1 20 20 11 0 118.999 2.326 0.041 0.072 0.300
F1 C1 #7 C8 11 20 1 0 116.009 5.016 -0.004 -0.015 0.300
C8 C1 #7 F1 1 20 11 0 116.009 5.016 0.008 0.030 0.300
C2 C1 #7 C5 20 20 20 4 80.583 -9.711 0.023 -0.161 0.283
C5 C1 #7 C2 20 20 20 4 80.583 -9.711 0.041 -0.283 0.283
C2 C1 #7 C8 20 20 1 0 107.302 -6.011 0.023 -0.001 0.004
C8 C1 #7 C2 1 20 20 0 107.302 -6.011 0.008 -0.022 0.179
C5 C1 #7 C8 20 20 1 0 107.547 -5.766 0.041 -0.002 0.004
C8 C1 #7 C5 1 20 20 0 107.547 -5.766 0.008 -0.021 0.179
F2 C2 #8 C1 11 20 20 0 120.879 4.206 -0.004 -0.013 0.300
C1 C2 #8 F2 20 20 11 0 120.879 4.206 0.023 0.074 0.300
F2 C2 #8 C3 11 20 1 0 116.010 5.017 -0.004 -0.015 0.300
C3 C2 #8 F2 1 20 11 0 116.010 5.017 0.008 0.030 0.300
F2 C2 #8 C6 11 20 20 0 119.002 2.329 -0.004 -0.007 0.300
C6 C2 #8 F2 20 20 11 0 119.002 2.329 0.041 0.072 0.300
C1 C2 #8 C3 20 20 1 0 107.300 -6.013 0.023 -0.001 0.004
C3 C2 #8 C1 1 20 20 0 107.300 -6.013 0.008 -0.022 0.179
C1 C2 #8 C6 20 20 20 4 80.580 -9.714 0.023 -0.161 0.283
C6 C2 #8 C1 20 20 20 4 80.580 -9.714 0.041 -0.283 0.283
C3 C2 #8 C6 1 20 20 0 107.548 -5.765 0.008 -0.021 0.179
C6 C2 #8 C3 20 20 1 0 107.548 -5.765 0.041 -0.002 0.004
F3 C3 #9 F4 11 1 11 0 109.122 3.041 -0.011 -0.049 0.586
F4 C3 #9 F3 11 1 11 0 109.122 3.041 -0.015 -0.065 0.586
F3 C3 #9 C2 11 1 20 0 111.141 3.504 -0.011 -0.029 0.300
C2 C3 #9 F3 20 1 11 0 111.141 3.504 0.008 0.021 0.300
F3 C3 #9 C4 11 1 1 0 111.511 3.198 -0.011 -0.056 0.633
C4 C3 #9 F3 1 1 11 0 111.511 3.198 0.007 0.012 0.209
F4 C3 #9 C2 11 1 20 0 112.120 4.483 -0.015 -0.049 0.300
C2 C3 #9 F4 20 1 11 0 112.120 4.483 0.008 0.027 0.300
F4 C3 #9 C4 11 1 1 0 112.382 4.069 -0.015 -0.094 0.633
C4 C3 #9 F4 1 1 11 0 112.382 4.069 0.007 0.016 0.209
C2 C3 #9 C4 20 1 1 0 100.386 -8.273 0.008 -0.050 0.300
C4 C3 #9 C2 1 1 20 0 100.386 -8.273 0.007 -0.046 0.300
C3 C4 #10 C5 1 1 20 0 98.573 -10.086 0.007 -0.056 0.300
C5 C4 #10 C3 20 1 1 0 98.573 -10.086 0.019 -0.148 0.300
C3 C4 #10 H4 1 1 5 0 112.434 1.885 0.007 0.008 0.227
H4 C4 #10 C3 5 1 1 0 112.434 1.885 0.001 0.000 0.070
C3 C4 #10 H4_ 1 1 5 0 112.438 1.889 0.007 0.008 0.227
H4_ C4 #10 C3 5 1 1 0 112.438 1.889 0.001 0.000 0.070
C5 C4 #10 H4 20 1 5 0 111.523 0.523 0.019 0.008 0.327
H4 C4 #10 C5 5 1 20 0 111.523 0.523 0.001 0.000 0.069
C5 C4 #10 H4_ 20 1 5 0 111.536 0.536 0.019 0.009 0.327
H4_ C4 #10 C5 5 1 20 0 111.536 0.536 0.001 0.000 0.069
H4 C4 #10 H4_ 5 1 5 0 109.949 1.113 0.001 0.000 0.115
H4_ C4 #10 H4 5 1 5 0 109.949 1.113 0.001 0.000 0.115
C1 C5 #11 C4 20 20 1 0 107.051 -6.262 0.041 -0.003 0.004
C4 C5 #11 C1 1 20 20 0 107.051 -6.262 0.019 -0.055 0.179
C1 C5 #11 C6 20 20 20 4 79.757 -10.537 0.041 -0.307 0.283
C6 C5 #11 C1 20 20 20 4 79.757 -10.537 0.050 -0.375 0.283
C1 C5 #11 H5 20 20 5 0 118.458 4.518 0.041 0.037 0.079
H5 C5 #11 C1 5 20 20 0 118.458 4.518 -0.002 -0.002 0.101
C4 C5 #11 C6 1 20 20 0 108.284 -5.029 0.019 -0.044 0.179
C6 C5 #11 C4 20 20 1 0 108.284 -5.029 0.050 -0.003 0.004
C4 C5 #11 H5 1 20 5 0 118.530 4.473 0.019 0.063 0.290
H5 C5 #11 C4 5 20 1 0 118.530 4.473 -0.002 -0.002 0.098
C6 C5 #11 H5 20 20 5 0 118.166 4.226 0.050 0.042 0.079
H5 C5 #11 C6 5 20 20 0 118.166 4.226 -0.002 -0.002 0.101
C2 C6 #12 C5 20 20 20 4 79.759 -10.535 0.041 -0.307 0.283
C5 C6 #12 C2 20 20 20 4 79.759 -10.535 0.050 -0.375 0.283
C2 C6 #12 C7 20 20 1 0 107.054 -6.259 0.041 -0.003 0.004
C7 C6 #12 C2 1 20 20 0 107.054 -6.259 0.019 -0.055 0.179
C2 C6 #12 H6 20 20 5 0 118.457 4.517 0.041 0.037 0.079
H6 C6 #12 C2 5 20 20 0 118.457 4.517 -0.002 -0.002 0.101
C5 C6 #12 C7 20 20 1 0 108.284 -5.029 0.050 -0.003 0.004
C7 C6 #12 C5 1 20 20 0 108.284 -5.029 0.019 -0.044 0.179
C5 C6 #12 H6 20 20 5 0 118.169 4.229 0.050 0.042 0.079
H6 C6 #12 C5 5 20 20 0 118.169 4.229 -0.002 -0.002 0.101
C7 C6 #12 H6 1 20 5 0 118.526 4.469 0.019 0.063 0.290
H6 C6 #12 C7 5 20 1 0 118.526 4.469 -0.002 -0.002 0.098
C6 C7 #13 C8 20 1 1 0 98.577 -10.082 0.019 -0.147 0.300
C8 C7 #13 C6 1 1 20 0 98.577 -10.082 0.007 -0.056 0.300
C6 C7 #13 H7 20 1 5 0 111.530 0.530 0.019 0.008 0.327
H7 C7 #13 C6 5 1 20 0 111.530 0.530 0.001 0.000 0.069
C6 C7 #13 H7_ 20 1 5 0 111.540 0.540 0.019 0.009 0.327
H7_ C7 #13 C6 5 1 20 0 111.540 0.540 0.001 0.000 0.069
C8 C7 #13 H7 1 1 5 0 112.432 1.883 0.007 0.008 0.227
H7 C7 #13 C8 5 1 1 0 112.432 1.883 0.001 0.000 0.070
C8 C7 #13 H7_ 1 1 5 0 112.429 1.880 0.007 0.008 0.227
H7_ C7 #13 C8 5 1 1 0 112.429 1.880 0.001 0.000 0.070
H7 C7 #13 H7_ 5 1 5 0 109.946 1.110 0.001 0.000 0.115
H7_ C7 #13 H7 5 1 5 0 109.946 1.110 0.001 0.000 0.115
F5 C8 #14 F6 11 1 11 0 109.122 3.041 -0.015 -0.065 0.586
F6 C8 #14 F5 11 1 11 0 109.122 3.041 -0.011 -0.049 0.586
F5 C8 #14 C1 11 1 20 0 112.116 4.479 -0.015 -0.049 0.300
C1 C8 #14 F5 20 1 11 0 112.116 4.479 0.008 0.027 0.300
F5 C8 #14 C7 11 1 1 0 112.390 4.077 -0.015 -0.095 0.633
C7 C8 #14 F5 1 1 11 0 112.390 4.077 0.007 0.016 0.209
F6 C8 #14 C1 11 1 20 0 111.140 3.503 -0.011 -0.029 0.300
C1 C8 #14 F6 20 1 11 0 111.140 3.503 0.008 0.021 0.300
F6 C8 #14 C7 11 1 1 0 111.514 3.201 -0.011 -0.056 0.633
C7 C8 #14 F6 1 1 11 0 111.514 3.201 0.007 0.012 0.209
C1 C8 #14 C7 20 1 1 0 100.381 -8.278 0.008 -0.050 0.300
C7 C8 #14 C1 1 1 20 0 100.381 -8.278 0.007 -0.046 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -3.0631
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
F1 C1 #7 C2 #8 F2 11 20 20 11 0 -78.320 0.043 0.000 0.000 0.200
F1 C1 #7 C2 #8 C3 11 20 20 1 0 57.853 0.001 0.000 0.000 0.200
F1 C1 #7 C2 #8 C6 11 20 20 20 0 163.423 0.035 0.000 0.000 0.200
F1 C1 #7 C5 #11 C4 11 20 20 1 0 -59.029 0.000 0.000 0.000 0.200
F1 C1 #7 C5 #11 C6 11 20 20 20 0 -165.172 0.029 0.000 0.000 0.200
F1 C1 #7 C5 #11 H5 11 20 20 5 0 78.234 0.042 0.000 0.000 0.200
F1 C1 #7 C8 #14 F5 11 20 1 11 0 61.097 0.000 0.000 0.000 0.350
F1 C1 #7 C8 #14 F6 11 20 1 11 0 -61.331 0.000 0.000 0.000 0.350
F1 C1 #7 C8 #14 C7 11 20 1 1 0 -179.402 0.000 0.000 0.000 0.350
F2 C2 #8 C1 #7 C5 11 20 20 20 0 163.425 0.035 0.000 0.000 0.200
F2 C2 #8 C1 #7 C8 11 20 20 1 0 57.854 0.001 0.000 0.000 0.200
F2 C2 #8 C3 #9 F3 11 20 1 11 0 -61.335 0.000 0.000 0.000 0.350
F2 C2 #8 C3 #9 F4 11 20 1 11 0 61.096 0.000 0.000 0.000 0.350
F2 C2 #8 C3 #9 C4 11 20 1 1 0 -179.407 0.000 0.000 0.000 0.350
F2 C2 #8 C6 #12 C5 11 20 20 20 0 -165.168 0.029 0.000 0.000 0.200
F2 C2 #8 C6 #12 C7 11 20 20 1 0 -59.025 0.000 0.000 0.000 0.200
F2 C2 #8 C6 #12 H6 11 20 20 5 0 78.234 0.042 0.000 0.000 0.200
F3 C3 #9 C2 #8 C1 11 1 20 20 0 160.064 0.087 0.000 0.000 0.350
F3 C3 #9 C2 #8 C6 11 1 20 20 0 74.727 0.050 0.000 0.000 0.350
F3 C3 #9 C4 #10 C5 11 1 1 20 0 -116.991 0.298 0.000 0.000 0.300
F3 C3 #9 C4 #10 H4 11 1 1 5 0 0.631 0.291 0.000 0.516 0.291
F3 C3 #9 C4 #10 H4_ 11 1 1 5 0 125.371 0.628 0.000 0.516 0.291
F4 C3 #9 C2 #8 C1 11 1 20 20 0 -77.505 0.068 0.000 0.000 0.350
F4 C3 #9 C2 #8 C6 11 1 20 20 0 -162.842 0.066 0.000 0.000 0.350
F4 C3 #9 C4 #10 C5 11 1 1 20 0 120.114 0.300 0.000 0.000 0.300
F4 C3 #9 C4 #10 H4 11 1 1 5 0 -122.264 0.659 0.000 0.516 0.291
F4 C3 #9 C4 #10 H4_ 11 1 1 5 0 2.476 0.291 0.000 0.516 0.291
F5 C8 #14 C1 #7 C2 11 1 20 20 0 -77.507 0.069 0.000 0.000 0.350
F5 C8 #14 C1 #7 C5 11 1 20 20 0 -162.847 0.066 0.000 0.000 0.350
F5 C8 #14 C7 #13 C6 11 1 1 20 0 120.109 0.300 0.000 0.000 0.300
F5 C8 #14 C7 #13 H7 11 1 1 5 0 -122.259 0.659 0.000 0.516 0.291
F5 C8 #14 C7 #13 H7_ 11 1 1 5 0 2.467 0.291 0.000 0.516 0.291
F6 C8 #14 C1 #7 C2 11 1 20 20 0 160.065 0.087 0.000 0.000 0.350
F6 C8 #14 C1 #7 C5 11 1 20 20 0 74.725 0.049 0.000 0.000 0.350
F6 C8 #14 C7 #13 C6 11 1 1 20 0 -116.988 0.298 0.000 0.000 0.300
F6 C8 #14 C7 #13 H7 11 1 1 5 0 0.643 0.291 0.000 0.516 0.291
F6 C8 #14 C7 #13 H7_ 11 1 1 5 0 125.369 0.628 0.000 0.516 0.291
C1 C2 #8 C3 #9 C4 20 20 1 1 5 41.993 0.072 0.000 0.000 0.350
C1 C2 #8 C6 #12 C5 20 20 20 20 4 -44.978 0.000 0.000 0.000 0.000
C1 C2 #8 C6 #12 C7 20 20 20 1 5 61.165 0.000 0.000 0.000 0.236
C1 C2 #8 C6 #12 H6 20 20 20 5 0 -161.576 0.065 -0.057 0.000 0.307
C1 C5 #11 C4 #10 C3 20 20 1 1 5 -42.895 0.066 0.000 0.000 0.350
C1 C5 #11 C4 #10 H4 20 20 1 5 0 -161.209 0.081 0.000 0.000 0.361
C1 C5 #11 C4 #10 H4_ 20 20 1 5 0 75.430 0.056 0.000 0.000 0.361
C1 C5 #11 C6 #12 C2 20 20 20 20 4 44.476 0.000 0.000 0.000 0.000
C1 C5 #11 C6 #12 C7 20 20 20 1 5 -60.248 0.000 0.000 0.000 0.236
C1 C5 #11 C6 #12 H6 20 20 20 5 0 161.382 0.066 -0.057 0.000 0.307
C1 C8 #14 C7 #13 C6 20 1 1 20 5 0.807 1.699 0.200 -0.800 1.500
C1 C8 #14 C7 #13 H7 20 1 1 5 0 118.438 0.299 0.000 0.000 0.300
C1 C8 #14 C7 #13 H7_ 20 1 1 5 0 -116.836 0.298 0.000 0.000 0.300
C2 C1 #7 C5 #11 C4 20 20 20 1 5 61.165 0.000 0.000 0.000 0.236
C2 C1 #7 C5 #11 C6 20 20 20 20 4 -44.979 0.000 0.000 0.000 0.000
C2 C1 #7 C5 #11 H5 20 20 20 5 0 -161.572 0.065 -0.057 0.000 0.307
C2 C1 #7 C8 #14 C7 20 20 1 1 5 41.995 0.072 0.000 0.000 0.350
C2 C3 #9 C4 #10 C5 20 1 1 20 5 0.807 1.699 0.200 -0.800 1.500
C2 C3 #9 C4 #10 H4 20 1 1 5 0 118.429 0.299 0.000 0.000 0.300
C2 C3 #9 C4 #10 H4_ 20 1 1 5 0 -116.831 0.298 0.000 0.000 0.300
C2 C6 #12 C5 #11 C4 20 20 20 1 5 -60.245 0.000 0.000 0.000 0.236
C2 C6 #12 C5 #11 H5 20 20 20 5 0 161.382 0.066 -0.057 0.000 0.307
C2 C6 #12 C7 #13 C8 20 20 1 1 5 -42.895 0.066 0.000 0.000 0.350
C2 C6 #12 C7 #13 H7 20 20 1 5 0 -161.212 0.081 0.000 0.000 0.361
C2 C6 #12 C7 #13 H7_ 20 20 1 5 0 75.423 0.056 0.000 0.000 0.361
C3 C2 #8 C1 #7 C5 1 20 20 20 5 -60.403 0.000 0.000 0.000 0.236
C3 C2 #8 C1 #7 C8 1 20 20 1 0 -165.973 0.026 0.000 0.000 0.200
C3 C2 #8 C6 #12 C5 1 20 20 20 5 60.311 0.000 0.000 0.000 0.236
C3 C2 #8 C6 #12 C7 1 20 20 1 0 166.455 0.024 0.000 0.000 0.200
C3 C2 #8 C6 #12 H6 1 20 20 5 0 -56.287 0.111 0.067 0.081 0.347
C3 C4 #10 C5 #11 C6 1 1 20 20 5 41.681 0.075 0.000 0.000 0.350
C3 C4 #10 C5 #11 H5 1 1 20 5 0 179.878 0.000 0.000 0.000 0.350
C4 C3 #9 C2 #8 C6 1 1 20 20 5 -43.344 0.062 0.000 0.000 0.350
C4 C5 #11 C1 #7 C8 1 20 20 1 0 166.456 0.024 0.000 0.000 0.200
C4 C5 #11 C6 #12 C7 1 20 20 1 0 -164.970 0.029 0.000 0.000 0.200
C4 C5 #11 C6 #12 H6 1 20 20 5 0 56.660 0.111 0.067 0.081 0.347
C5 C1 #7 C2 #8 C6 20 20 20 20 4 45.168 0.000 0.000 0.000 0.000
C5 C1 #7 C8 #14 C7 20 20 1 1 5 -43.346 0.062 0.000 0.000 0.350
C5 C6 #12 C7 #13 C8 20 20 1 1 5 41.682 0.075 0.000 0.000 0.350
C5 C6 #12 C7 #13 H7 20 20 1 5 0 -76.634 0.064 0.000 0.000 0.361
C5 C6 #12 C7 #13 H7_ 20 20 1 5 0 160.001 0.090 0.000 0.000 0.361
C6 C2 #8 C1 #7 C8 20 20 20 1 5 -60.403 0.000 0.000 0.000 0.236
C6 C5 #11 C1 #7 C8 20 20 20 1 5 60.313 0.000 0.000 0.000 0.236
C6 C5 #11 C4 #10 H4 20 20 1 5 0 -76.634 0.064 0.000 0.000 0.361
C6 C5 #11 C4 #10 H4_ 20 20 1 5 0 160.005 0.090 0.000 0.000 0.361
C7 C6 #12 C5 #11 H5 1 20 20 5 0 56.657 0.111 0.067 0.081 0.347
C8 C1 #7 C5 #11 H5 1 20 20 5 0 -56.280 0.111 0.067 0.081 0.347
C8 C7 #13 C6 #12 H6 1 1 20 5 0 179.881 0.000 0.000 0.000 0.350
H4 C4 #10 C5 #11 H5 5 1 20 5 0 61.564 0.001 0.000 0.000 0.344
H4_ C4 #10 C5 #11 H5 5 1 20 5 0 -61.798 0.001 0.000 0.000 0.344
H5 C5 #11 C6 #12 H6 5 20 20 5 0 -81.713 0.123 0.000 0.000 0.424
H6 C6 #12 C7 #13 H7 5 20 1 5 0 61.564 0.001 0.000 0.000 0.344
H6 C6 #12 C7 #13 H7_ 5 20 1 5 0 -61.801 0.001 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 12.3942
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.300 1.320 14.167 -12.847 7.981 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
F2 #2 F1 #1 3.271 -0.064 0.025 -0.089 6.659 2.992 0.080
F3 #3 F2 #2 2.878 -0.075 0.131 -0.207 8.619 2.992 0.080
F4 #4 F1 #1 2.944 -0.080 0.099 -0.178 11.238 2.992 0.080
F4 #4 F2 #2 2.891 -0.077 0.124 -0.201 8.580 2.992 0.080
F5 #5 F1 #1 2.891 -0.077 0.124 -0.201 8.580 2.992 0.080
F5 #5 F2 #2 2.944 -0.080 0.099 -0.178 11.238 2.992 0.080
F6 #6 F1 #1 2.878 -0.075 0.131 -0.207 8.619 2.992 0.080
C1 #7 F3 #3 3.649 -0.051 0.044 -0.095 -6.821 3.604 0.052
C1 #7 F4 #4 3.015 0.124 0.453 -0.330 -8.233 3.604 0.052
C2 #8 F5 #5 3.015 0.124 0.453 -0.330 -8.233 3.604 0.052
C2 #8 F6 #6 3.649 -0.051 0.044 -0.095 -6.821 3.604 0.052
C3 #9 F1 #1 2.979 0.164 0.521 -0.357 -16.664 3.604 0.052
C4 #10 F1 #1 2.974 0.170 0.530 -0.360 0.000 3.604 0.052
C4 #10 F2 #2 3.594 -0.052 0.053 -0.105 0.000 3.604 0.052
C5 #11 F2 #2 3.327 -0.033 0.141 -0.174 0.000 3.604 0.052
C5 #11 F3 #3 3.250 -0.015 0.187 -0.203 0.000 3.604 0.052
C5 #11 F4 #4 3.284 -0.024 0.166 -0.190 0.000 3.604 0.052
C5 #11 F5 #5 3.681 -0.051 0.039 -0.090 0.000 3.604 0.052
C5 #11 F6 #6 2.988 0.153 0.502 -0.349 0.000 3.604 0.052
C6 #12 F1 #1 3.327 -0.033 0.141 -0.174 0.000 3.604 0.052
C6 #12 F3 #3 2.988 0.153 0.502 -0.349 0.000 3.604 0.052
C6 #12 F4 #4 3.681 -0.051 0.039 -0.090 0.000 3.604 0.052
C6 #12 F5 #5 3.284 -0.024 0.166 -0.190 0.000 3.604 0.052
C6 #12 F6 #6 3.250 -0.015 0.187 -0.203 0.000 3.604 0.052
C7 #13 F1 #1 3.594 -0.052 0.053 -0.105 0.000 3.604 0.052
C7 #13 F2 #2 2.974 0.170 0.530 -0.360 0.000 3.604 0.052
C7 #13 C3 #9 3.792 -0.064 0.109 -0.173 0.000 3.938 0.068
C7 #13 C4 #10 3.826 -0.066 0.098 -0.164 0.000 3.938 0.068
C8 #14 F2 #2 2.979 0.164 0.521 -0.357 -16.664 3.604 0.052
C8 #14 C3 #9 3.769 -0.062 0.118 -0.180 30.153 3.938 0.068
C8 #14 C4 #10 3.792 -0.064 0.109 -0.173 0.000 3.938 0.068
H4 #15 F3 #3 2.440 0.156 0.450 -0.294 0.000 2.981 0.040
H4 #15 F4 #4 3.145 -0.036 0.020 -0.056 0.000 2.981 0.040
H4 #15 C1 #7 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028
H4 #15 C2 #8 3.087 0.032 0.185 -0.152 0.000 3.599 0.028
H4 #15 C6 #12 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H4_ #16 F1 #1 2.857 -0.037 0.069 -0.106 0.000 2.981 0.040
H4_ #16 F3 #3 3.156 -0.036 0.019 -0.055 0.000 2.981 0.040
H4_ #16 F4 #4 2.457 0.135 0.416 -0.281 0.000 2.981 0.040
H4_ #16 C1 #7 2.863 0.183 0.431 -0.248 0.000 3.599 0.028
H4_ #16 C2 #8 3.075 0.037 0.194 -0.156 0.000 3.599 0.028
H4_ #16 C6 #12 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H5 #17 F1 #1 3.056 -0.039 0.029 -0.068 0.000 2.981 0.040
H5 #17 F6 #6 2.824 -0.035 0.079 -0.114 0.000 2.981 0.040
H5 #17 C2 #8 3.066 0.041 0.200 -0.159 0.000 3.599 0.028
H5 #17 C3 #9 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028
H5 #17 C7 #13 2.844 0.205 0.464 -0.259 0.000 3.599 0.028
H5 #17 C8 #14 2.816 0.240 0.516 -0.276 0.000 3.599 0.028
H5 #17 H4 #15 2.647 -0.001 0.090 -0.091 0.000 2.970 0.022
H5 #17 H4_ #16 2.649 -0.001 0.090 -0.091 0.000 2.970 0.022
H6 #18 F2 #2 3.056 -0.039 0.029 -0.068 0.000 2.981 0.040
H6 #18 F3 #3 2.824 -0.035 0.079 -0.114 0.000 2.981 0.040
H6 #18 C1 #7 3.066 0.041 0.200 -0.159 0.000 3.599 0.028
H6 #18 C3 #9 2.816 0.240 0.516 -0.276 0.000 3.599 0.028
H6 #18 C4 #10 2.844 0.205 0.463 -0.259 0.000 3.599 0.028
H6 #18 C8 #14 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028
H6 #18 H4 #15 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022
H6 #18 H5 #17 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H7 #19 F5 #5 3.145 -0.036 0.020 -0.056 0.000 2.981 0.040
H7 #19 F6 #6 2.440 0.156 0.450 -0.294 0.000 2.981 0.040
H7 #19 C1 #7 3.087 0.032 0.185 -0.152 0.000 3.599 0.028
H7 #19 C2 #8 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028
H7 #19 C5 #11 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H7 #19 H5 #17 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022
H7 #19 H6 #18 2.647 -0.001 0.090 -0.091 0.000 2.970 0.022
H7_ #20 F2 #2 2.857 -0.037 0.069 -0.106 0.000 2.981 0.040
H7_ #20 F5 #5 2.457 0.135 0.416 -0.281 0.000 2.981 0.040
H7_ #20 F6 #6 3.156 -0.036 0.019 -0.055 0.000 2.981 0.040
H7_ #20 C1 #7 3.075 0.037 0.194 -0.156 0.000 3.599 0.028
H7_ #20 C2 #8 2.863 0.183 0.431 -0.248 0.000 3.599 0.028
H7_ #20 C5 #11 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H7_ #20 H6 #18 2.649 -0.001 0.090 -0.091 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-METHANESULFONYL-3,8-METHANOAZA(10)ANNULENE 2-METHANESULFO 981051410
New Structure Name/Conformational Index: DEZNIF
RING 1 HAS 2 SUBRINGS
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 N=C
C2 #5 C=N C3 #6 CR C4 #7 C=C C5 #8 C=C
C6 #9 C=C C7 #10 C=C C8 #11 CR C9 #12 C=C
C10 #13 C=C C11 #14 CR C12 #15 CR H4 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H9 #20 HC
H10 #21 HC H111 #22 HC H112 #23 HC H121 #24 HC
H122 #25 HC H123 #26 HC H1 #27 HC H2 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 9
C2 #5 3 C3 #6 1 C4 #7 2 C5 #8 2
C6 #9 2 C7 #10 2 C8 #11 1 C9 #12 2
C10 #13 2 C11 #14 1 C12 #15 1 H4 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H9 #20 5
H10 #21 5 H111 #22 5 H112 #23 5 H121 #24 5
H122 #25 5 H123 #26 5 H1 #27 5 H2 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H9 #20 0.000
H10 #21 0.000 H111 #22 0.000 H112 #23 0.000 H121 #24 0.000
H122 #25 0.000 H123 #26 0.000 H1 #27 0.000 H2 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.172 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.621
C2 #5 0.412 C3 #6 0.199 C4 #7 -0.288 C5 #8 -0.150
C6 #9 -0.150 C7 #10 -0.288 C8 #11 0.276 C9 #12 -0.288
C10 #13 0.021 C11 #14 0.000 C12 #15 0.105 H4 #16 0.150
H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H9 #20 0.150
H10 #21 0.150 H111 #22 0.000 H112 #23 0.000 H121 #24 0.000
H122 #25 0.000 H123 #26 0.000 H1 #27 0.000 H2 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 85.50224
Bond Stretching 2.99530
Angle Bending 23.71038
Out-of-Plane Bending 0.02527
Stretch-Bend -0.90258
Bond Torsion
Rotatable Bonds 1.81918
Ring Bonds -4.56608
Total Torsion -2.74690
Nonbonded
vdW Repulsion 47.89912
vdW Attraction -30.51704
Net vdW 17.38208
Electrostatic 45.03870
RMS gradient = 2.75E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.451 1.450 0.001 0.001 10.748
S1 #1 O2 #3 18 32 0 1.451 1.450 0.001 0.002 10.748
S1 #1 C2 #5 18 3 0 1.839 1.760 0.079 1.303 3.394
S1 #1 C12 #15 18 1 0 1.772 1.772 0.000 0.000 3.258
N1 #4 C2 #5 9 3 0 1.306 1.290 0.016 0.178 10.077
N1 #4 C10 #13 9 2 1 1.361 1.360 0.001 0.001 6.385
C2 #5 C3 #6 3 1 0 1.534 1.492 0.042 0.487 4.190
C3 #6 C4 #7 1 2 0 1.507 1.482 0.025 0.192 4.539
C3 #6 C11 #14 1 1 0 1.524 1.508 0.016 0.078 4.258
C3 #6 H1 #27 1 5 0 1.100 1.093 0.007 0.015 4.766
C4 #7 C5 #8 2 2 0 1.341 1.333 0.008 0.040 9.505
C4 #7 H4 #16 2 5 0 1.092 1.083 0.009 0.031 5.170
C5 #8 C6 #9 2 2 1 1.441 1.430 0.011 0.047 5.310
C5 #8 H5 #17 2 5 0 1.091 1.083 0.008 0.022 5.170
C6 #9 C7 #10 2 2 0 1.341 1.333 0.008 0.040 9.505
C6 #9 H6 #18 2 5 0 1.090 1.083 0.007 0.016 5.170
C7 #10 C8 #11 2 1 0 1.509 1.482 0.027 0.220 4.539
C7 #10 H7 #19 2 5 0 1.089 1.083 0.006 0.013 5.170
C8 #11 C9 #12 1 2 0 1.501 1.482 0.019 0.110 4.539
C8 #11 C11 #14 1 1 0 1.526 1.508 0.018 0.092 4.258
C8 #11 H2 #28 1 5 0 1.099 1.093 0.006 0.013 4.766
C9 #12 C10 #13 2 2 0 1.338 1.333 0.005 0.014 9.505
C9 #12 H9 #20 2 5 0 1.091 1.083 0.008 0.024 5.170
C10 #13 H10 #21 2 5 0 1.092 1.083 0.009 0.030 5.170
C11 #14 H111 #22 1 5 0 1.099 1.093 0.006 0.014 4.766
C11 #14 H112 #23 1 5 0 1.099 1.093 0.006 0.013 4.766
C12 #15 H121 #24 1 5 0 1.091 1.093 -0.002 0.001 4.766
C12 #15 H122 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766
C12 #15 H123 #26 1 5 0 1.091 1.093 -0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.9953
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 121.507 120.924 0.583 0.012 1.569
O1 S1 #1 C2 32 18 3 0 105.175 103.453 1.722 0.100 1.557
O1 S1 #1 C12 32 18 1 0 109.106 107.066 2.040 0.130 1.446
O2 S1 #1 C2 32 18 3 0 105.239 103.453 1.786 0.107 1.557
O2 S1 #1 C12 32 18 1 0 109.055 107.066 1.989 0.124 1.446
C2 S1 #1 C12 3 18 1 0 105.532 100.883 4.649 0.569 1.242
C2 N1 #4 C10 3 9 2 1 125.083 109.856 15.227 5.642 1.242
S1 C2 #5 N1 18 3 9 0 112.394 114.698 -2.304 0.133 1.121
S1 C2 #5 C3 18 3 1 0 121.764 134.097 -12.333 2.651 0.732
N1 C2 #5 C3 9 3 1 0 125.840 119.788 6.052 0.752 0.978
C2 C3 #6 C4 3 1 2 0 110.322 104.829 5.493 0.424 0.667
C2 C3 #6 C11 3 1 1 0 109.026 107.517 1.509 0.038 0.777
C2 C3 #6 H1 3 1 5 0 104.647 108.385 -3.738 0.204 0.650
C4 C3 #6 C11 2 1 1 0 120.604 109.445 11.159 1.853 0.736
C4 C3 #6 H1 2 1 5 0 105.194 110.292 -5.098 0.373 0.632
C11 C3 #6 H1 1 1 5 0 105.722 110.549 -4.827 0.336 0.636
C3 C4 #7 C5 1 2 2 0 129.884 122.141 7.743 0.835 0.672
C3 C4 #7 H4 1 2 5 0 114.068 120.108 -6.040 0.372 0.446
C5 C4 #7 H4 2 2 5 0 116.042 121.004 -4.962 0.299 0.535
C4 C5 #8 C6 2 2 2 1 128.529 121.550 6.979 0.759 0.747
C4 C5 #8 H5 2 2 5 0 117.509 121.004 -3.495 0.147 0.535
C6 C5 #8 H5 2 2 5 1 113.948 118.442 -4.494 0.211 0.463
C5 C6 #9 C7 2 2 2 1 126.838 121.550 5.288 0.441 0.747
C5 C6 #9 H6 2 2 5 1 114.840 118.442 -3.601 0.135 0.463
C7 C6 #9 H6 2 2 5 0 118.207 121.004 -2.797 0.094 0.535
C6 C7 #10 C8 2 2 1 0 126.650 122.141 4.509 0.290 0.672
C6 C7 #10 H7 2 2 5 0 117.774 121.004 -3.230 0.125 0.535
C8 C7 #10 H7 1 2 5 0 115.561 120.108 -4.547 0.209 0.446
C7 C8 #11 C9 2 1 2 0 110.390 111.453 -1.063 0.028 1.113
C7 C8 #11 C11 2 1 1 0 110.509 109.445 1.064 0.018 0.736
C7 C8 #11 H2 2 1 5 0 106.117 110.292 -4.175 0.249 0.632
C9 C8 #11 C11 2 1 1 0 116.262 109.445 6.817 0.714 0.736
C9 C8 #11 H2 2 1 5 0 106.632 110.292 -3.660 0.190 0.632
C11 C8 #11 H2 1 1 5 0 106.282 110.549 -4.267 0.261 0.636
C8 C9 #12 C10 1 2 2 0 130.850 122.141 8.709 1.049 0.672
C8 C9 #12 H9 1 2 5 0 113.534 120.108 -6.574 0.442 0.446
C10 C9 #12 H9 2 2 5 0 115.611 121.004 -5.393 0.354 0.535
N1 C10 #13 C9 9 2 2 1 132.214 123.536 8.678 1.489 0.960
N1 C10 #13 H10 9 2 5 1 112.095 117.000 -4.905 0.351 0.643
C9 C10 #13 H10 2 2 5 0 115.614 121.004 -5.390 0.354 0.535
C3 C11 #14 C8 1 1 1 0 114.060 109.608 4.452 0.358 0.851
C3 C11 #14 H111 1 1 5 0 109.322 110.549 -1.227 0.021 0.636
C3 C11 #14 H112 1 1 5 0 109.212 110.549 -1.337 0.025 0.636
C8 C11 #14 H111 1 1 5 0 108.766 110.549 -1.783 0.045 0.636
C8 C11 #14 H112 1 1 5 0 109.707 110.549 -0.842 0.010 0.636
H111 C11 #14 H112 5 1 5 0 105.414 108.836 -3.422 0.136 0.516
S1 C12 #15 H121 18 1 5 0 109.195 106.855 2.340 0.078 0.663
S1 C12 #15 H122 18 1 5 0 107.840 106.855 0.985 0.014 0.663
S1 C12 #15 H123 18 1 5 0 109.227 106.855 2.372 0.080 0.663
H121 C12 #15 H122 5 1 5 0 109.628 108.836 0.792 0.007 0.516
H121 C12 #15 H123 5 1 5 0 111.276 108.836 2.440 0.066 0.516
H122 C12 #15 H123 5 1 5 0 109.606 108.836 0.770 0.007 0.516
TOTAL ANGLE STRAIN ENERGY = 23.7104
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 121.507 0.583 0.001 0.001 0.404
O2 S1 #1 O1 32 18 32 0 121.507 0.583 0.001 0.001 0.404
O1 S1 #1 C2 32 18 3 0 105.175 1.722 0.001 0.002 0.300
C2 S1 #1 O1 3 18 32 0 105.175 1.722 0.079 0.102 0.300
O1 S1 #1 C12 32 18 1 0 109.106 2.040 0.001 0.002 0.390
C12 S1 #1 O1 1 18 32 0 109.106 2.040 0.000 0.000 -0.091
O2 S1 #1 C2 32 18 3 0 105.239 1.786 0.001 0.002 0.300
C2 S1 #1 O2 3 18 32 0 105.239 1.786 0.079 0.106 0.300
O2 S1 #1 C12 32 18 1 0 109.055 1.989 0.001 0.003 0.390
C12 S1 #1 O2 1 18 32 0 109.055 1.989 0.000 0.000 -0.091
C2 S1 #1 C12 3 18 1 0 105.532 4.649 0.079 0.276 0.300
C12 S1 #1 C2 1 18 3 0 105.532 4.649 0.000 0.001 0.300
C2 N1 #4 C10 3 9 2 1 125.083 15.227 0.016 0.183 0.300
C10 N1 #4 C2 2 9 3 1 125.083 15.227 0.001 0.014 0.300
S1 C2 #5 N1 18 3 9 0 112.394 -2.304 0.079 -0.228 0.500
N1 C2 #5 S1 9 3 18 0 112.394 -2.304 0.016 -0.028 0.300
S1 C2 #5 C3 18 3 1 0 121.764 -12.333 0.079 -1.222 0.500
C3 C2 #5 S1 1 3 18 0 121.764 -12.333 0.042 -0.389 0.300
N1 C2 #5 C3 9 3 1 0 125.840 6.052 0.016 0.073 0.300
C3 C2 #5 N1 1 3 9 0 125.840 6.052 0.042 0.191 0.300
C2 C3 #6 C4 3 1 2 0 110.322 5.493 0.042 0.013 0.022
C4 C3 #6 C2 2 1 3 0 110.322 5.493 0.025 0.071 0.206
C2 C3 #6 C11 3 1 1 0 109.026 1.509 0.042 0.015 0.092
C11 C3 #6 C2 1 1 3 0 109.026 1.509 0.016 0.013 0.211
C2 C3 #6 H1 3 1 5 0 104.647 -3.738 0.042 -0.062 0.157
H1 C3 #6 C2 5 1 3 0 104.647 -3.738 0.007 -0.007 0.115
C4 C3 #6 C11 2 1 1 0 120.604 11.159 0.025 0.137 0.197
C11 C3 #6 C4 1 1 2 0 120.604 11.159 0.016 0.062 0.136
C4 C3 #6 H1 2 1 5 0 105.194 -5.098 0.025 -0.074 0.234
H1 C3 #6 C4 5 1 2 0 105.194 -5.098 0.007 -0.007 0.088
C11 C3 #6 H1 1 1 5 0 105.722 -4.827 0.016 -0.045 0.227
H1 C3 #6 C11 5 1 1 0 105.722 -4.827 0.007 -0.006 0.070
C3 C4 #7 C5 1 2 2 0 129.884 7.743 0.025 0.098 0.203
C5 C4 #7 C3 2 2 1 0 129.884 7.743 0.008 0.031 0.207
C3 C4 #7 H4 1 2 5 0 114.068 -6.040 0.025 -0.081 0.215
H4 C4 #7 C3 5 2 1 0 114.068 -6.040 0.009 -0.018 0.128
C5 C4 #7 H4 2 2 5 0 116.042 -4.962 0.008 -0.020 0.207
H4 C4 #7 C5 5 2 2 0 116.042 -4.962 0.009 -0.018 0.157
C4 C5 #8 C6 2 2 2 1 128.529 6.979 0.008 0.030 0.219
C6 C5 #8 C4 2 2 2 1 128.529 6.979 0.011 0.049 0.250
C4 C5 #8 H5 2 2 5 0 117.509 -3.495 0.008 -0.014 0.207
H5 C5 #8 C4 5 2 2 0 117.509 -3.495 0.008 -0.011 0.157
C6 C5 #8 H5 2 2 5 1 113.948 -4.494 0.011 -0.034 0.267
H5 C5 #8 C6 5 2 2 1 113.948 -4.494 0.008 -0.014 0.159
C5 C6 #9 C7 2 2 2 1 126.838 5.288 0.011 0.037 0.250
C7 C6 #9 C5 2 2 2 1 126.838 5.288 0.008 0.022 0.219
C5 C6 #9 H6 2 2 5 1 114.840 -3.601 0.011 -0.027 0.267
H6 C6 #9 C5 5 2 2 1 114.840 -3.601 0.007 -0.009 0.159
C7 C6 #9 H6 2 2 5 0 118.207 -2.797 0.008 -0.011 0.207
H6 C6 #9 C7 5 2 2 0 118.207 -2.797 0.007 -0.007 0.157
C6 C7 #10 C8 2 2 1 0 126.650 4.509 0.008 0.018 0.207
C8 C7 #10 C6 1 2 2 0 126.650 4.509 0.027 0.061 0.203
C6 C7 #10 H7 2 2 5 0 117.774 -3.230 0.008 -0.013 0.207
H7 C7 #10 C6 5 2 2 0 117.774 -3.230 0.006 -0.008 0.157
C8 C7 #10 H7 1 2 5 0 115.561 -4.547 0.027 -0.065 0.215
H7 C7 #10 C8 5 2 1 0 115.561 -4.547 0.006 -0.009 0.128
C7 C8 #11 C9 2 1 2 0 110.390 -1.063 0.027 -0.020 0.282
C9 C8 #11 C7 2 1 2 0 110.390 -1.063 0.019 -0.014 0.282
C7 C8 #11 C11 2 1 1 0 110.509 1.064 0.027 0.014 0.197
C11 C8 #11 C7 1 1 2 0 110.509 1.064 0.018 0.006 0.136
C7 C8 #11 H2 2 1 5 0 106.117 -4.175 0.027 -0.065 0.234
H2 C8 #11 C7 5 1 2 0 106.117 -4.175 0.006 -0.006 0.088
C9 C8 #11 C11 2 1 1 0 116.262 6.817 0.019 0.063 0.197
C11 C8 #11 C9 1 1 2 0 116.262 6.817 0.018 0.041 0.136
C9 C8 #11 H2 2 1 5 0 106.632 -3.660 0.019 -0.040 0.234
H2 C8 #11 C9 5 1 2 0 106.632 -3.660 0.006 -0.005 0.088
C11 C8 #11 H2 1 1 5 0 106.282 -4.267 0.018 -0.043 0.227
H2 C8 #11 C11 5 1 1 0 106.282 -4.267 0.006 -0.005 0.070
C8 C9 #12 C10 1 2 2 0 130.850 8.709 0.019 0.083 0.203
C10 C9 #12 C8 2 2 1 0 130.850 8.709 0.005 0.021 0.207
C8 C9 #12 H9 1 2 5 0 113.534 -6.574 0.019 -0.066 0.215
H9 C9 #12 C8 5 2 1 0 113.534 -6.574 0.008 -0.017 0.128
C10 C9 #12 H9 2 2 5 0 115.611 -5.393 0.005 -0.013 0.207
H9 C9 #12 C10 5 2 2 0 115.611 -5.393 0.008 -0.017 0.157
N1 C10 #13 C9 9 2 2 2 132.214 8.678 0.001 0.008 0.300
C9 C10 #13 N1 2 2 9 2 132.214 8.678 0.005 0.030 0.300
N1 C10 #13 H10 9 2 5 2 112.095 -4.905 0.001 -0.005 0.300
H10 C10 #13 N1 5 2 9 2 112.095 -4.905 0.009 -0.011 0.100
C9 C10 #13 H10 2 2 5 0 115.614 -5.390 0.005 -0.013 0.207
H10 C10 #13 C9 5 2 2 0 115.614 -5.390 0.009 -0.019 0.157
C3 C11 #14 C8 1 1 1 0 114.060 4.452 0.016 0.037 0.206
C8 C11 #14 C3 1 1 1 0 114.060 4.452 0.018 0.041 0.206
C3 C11 #14 H111 1 1 5 0 109.322 -1.227 0.016 -0.011 0.227
H111 C11 #14 C3 5 1 1 0 109.322 -1.227 0.006 -0.001 0.070
C3 C11 #14 H112 1 1 5 0 109.212 -1.337 0.016 -0.012 0.227
H112 C11 #14 C3 5 1 1 0 109.212 -1.337 0.006 -0.001 0.070
C8 C11 #14 H111 1 1 5 0 108.766 -1.783 0.018 -0.018 0.227
H111 C11 #14 C8 5 1 1 0 108.766 -1.783 0.006 -0.002 0.070
C8 C11 #14 H112 1 1 5 0 109.707 -0.842 0.018 -0.008 0.227
H112 C11 #14 C8 5 1 1 0 109.707 -0.842 0.006 -0.001 0.070
H111 C11 #14 H112 5 1 5 0 105.414 -3.422 0.006 -0.006 0.115
H112 C11 #14 H111 5 1 5 0 105.414 -3.422 0.006 -0.006 0.115
S1 C12 #15 H121 18 1 5 0 109.195 2.340 0.000 0.000 0.218
H121 C12 #15 S1 5 1 18 0 109.195 2.340 -0.002 -0.001 0.121
S1 C12 #15 H122 18 1 5 0 107.840 0.985 0.000 0.000 0.218
H122 C12 #15 S1 5 1 18 0 107.840 0.985 -0.001 0.000 0.121
S1 C12 #15 H123 18 1 5 0 109.227 2.372 0.000 0.000 0.218
H123 C12 #15 S1 5 1 18 0 109.227 2.372 -0.002 -0.001 0.121
H121 C12 #15 H122 5 1 5 0 109.628 0.792 -0.002 0.000 0.115
H122 C12 #15 H121 5 1 5 0 109.628 0.792 -0.001 0.000 0.115
H121 C12 #15 H123 5 1 5 0 111.276 2.440 -0.002 -0.001 0.115
H123 C12 #15 H121 5 1 5 0 111.276 2.440 -0.002 -0.001 0.115
H122 C12 #15 H123 5 1 5 0 109.606 0.770 -0.001 0.000 0.115
H123 C12 #15 H122 5 1 5 0 109.606 0.770 -0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9026
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 N1 C3 #6 18 3 9 1 -0.443 0.001 0.130
S1 C2 C3 N1 #4 18 3 1 9 0.482 0.001 0.130
N1 C2 C3 S1 #1 9 3 1 18 -0.506 0.001 0.130
C3 C4 C5 H4 #16 1 2 2 5 -0.833 0.000 0.013
C3 C4 H4 C5 #8 1 2 5 2 0.700 0.000 0.013
C5 C4 H4 C3 #6 2 2 5 1 -0.712 0.000 0.013
C4 C5 C6 H5 #17 2 2 2 5 -1.345 0.001 0.013
C4 C5 H5 C6 #9 2 2 5 2 1.186 0.000 0.013
C6 C5 H5 C4 #7 2 2 5 2 -1.151 0.000 0.013
C5 C6 C7 H6 #18 2 2 2 5 3.609 0.004 0.013
C5 C6 H6 C7 #10 2 2 5 2 -3.182 0.003 0.013
C7 C6 H6 C5 #8 2 2 5 2 3.277 0.003 0.013
C6 C7 C8 H7 #19 2 2 1 5 -1.334 0.001 0.013
C6 C7 H7 C8 #11 2 2 5 1 1.209 0.000 0.013
C8 C7 H7 C6 #9 1 2 5 2 -1.186 0.000 0.013
C8 C9 C10 H9 #20 1 2 2 5 0.752 0.000 0.013
C8 C9 H9 C10 #13 1 2 5 2 -0.620 0.000 0.013
C10 C9 H9 C8 #11 2 2 5 1 0.631 0.000 0.013
N1 C10 C9 H10 #21 9 2 2 5 3.167 0.004 0.020
N1 C10 H10 C9 #12 9 2 5 2 -2.531 0.003 0.020
C9 C10 H10 N1 #4 2 2 5 9 2.601 0.003 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0253
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #5 N1 #4 C10 18 3 9 2 0 -179.235 0.003 0.000 16.000 0.000
S1 C2 #5 C3 #6 C4 18 3 1 2 0 102.539 0.623 0.000 0.400 0.300
S1 C2 #5 C3 #6 C11 18 3 1 1 0 -122.876 0.580 0.000 0.400 0.300
S1 C2 #5 C3 #6 H1 18 3 1 5 0 -10.147 0.292 0.000 0.400 0.300
O1 S1 #1 C2 #5 N1 32 18 3 9 0 -113.691 0.000 0.000 0.000 0.000
O1 S1 #1 C2 #5 C3 32 18 3 1 0 65.787 0.000 0.000 0.000 0.000
O1 S1 #1 C12 #15 H121 32 18 1 5 0 173.265 0.020 0.000 0.585 0.388
O1 S1 #1 C12 #15 H122 32 18 1 5 0 -67.677 0.516 0.000 0.585 0.388
O1 S1 #1 C12 #15 H123 32 18 1 5 0 51.373 0.376 0.000 0.585 0.388
O2 S1 #1 C2 #5 N1 32 18 3 9 0 116.882 0.000 0.000 0.000 0.000
O2 S1 #1 C2 #5 C3 32 18 3 1 0 -63.640 0.000 0.000 0.000 0.000
O2 S1 #1 C12 #15 H121 32 18 1 5 0 -51.924 0.380 0.000 0.585 0.388
O2 S1 #1 C12 #15 H122 32 18 1 5 0 67.134 0.510 0.000 0.585 0.388
O2 S1 #1 C12 #15 H123 32 18 1 5 0 -173.817 0.017 0.000 0.585 0.388
N1 C2 #5 S1 #1 C12 9 3 18 1 0 1.610 0.000 0.000 0.000 0.000
N1 C2 #5 C3 #6 C4 9 3 1 2 0 -78.056 0.445 0.000 0.400 0.300
N1 C2 #5 C3 #6 C11 9 3 1 1 0 56.529 0.281 0.000 0.400 0.300
N1 C2 #5 C3 #6 H1 9 3 1 5 0 169.259 0.037 0.000 0.400 0.300
N1 C10 #13 C9 #12 C8 9 2 2 1 0 3.490 0.044 0.000 12.000 0.000
N1 C10 #13 C9 #12 H9 9 2 2 5 0 -177.344 0.026 0.000 12.000 0.000
C2 S1 #1 C12 #15 H121 3 18 1 5 0 60.696 0.000 0.000 0.000 0.100
C2 S1 #1 C12 #15 H122 3 18 1 5 0 179.754 0.000 0.000 0.000 0.100
C2 S1 #1 C12 #15 H123 3 18 1 5 0 -61.197 0.000 0.000 0.000 0.100
C2 N1 #4 C10 #13 C9 3 9 2 2 1 -26.660 0.362 0.000 1.800 0.000
C2 N1 #4 C10 #13 H10 3 9 2 5 1 156.758 0.280 0.000 1.800 0.000
C2 C3 #6 C4 #7 C5 3 1 2 2 0 127.486 -0.827 -0.577 -0.482 -0.427
C2 C3 #6 C4 #7 H4 3 1 2 5 0 -53.426 0.069 0.082 0.000 0.123
C2 C3 #6 C11 #14 C8 3 1 1 1 0 -82.308 -0.072 0.066 -0.156 0.143
C2 C3 #6 C11 #14 H111 3 1 1 5 0 39.690 -0.203 -0.256 0.058 0.000
C2 C3 #6 C11 #14 H112 3 1 1 5 0 154.554 -0.002 -0.256 0.058 0.000
C3 C2 #5 S1 #1 C12 1 3 18 1 0 -178.912 0.000 0.000 0.000 0.000
C3 C2 #5 N1 #4 C10 1 3 9 2 0 1.311 0.008 0.000 16.000 0.000
C3 C4 #7 C5 #8 C6 1 2 2 2 0 0.429 0.001 0.000 12.000 0.000
C3 C4 #7 C5 #8 H5 1 2 2 5 0 178.913 0.004 0.000 12.000 0.000
C3 C11 #14 C8 #11 C7 1 1 1 2 0 -78.969 0.379 -0.295 0.438 0.584
C3 C11 #14 C8 #11 C9 1 1 1 2 0 47.856 0.051 -0.295 0.438 0.584
C3 C11 #14 C8 #11 H2 1 1 1 5 0 166.321 0.006 0.639 -0.630 0.264
C4 C3 #6 C11 #14 C8 2 1 1 1 0 46.800 0.051 -0.295 0.438 0.584
C4 C3 #6 C11 #14 H111 2 1 1 5 0 168.797 0.000 0.321 -0.411 0.144
C4 C3 #6 C11 #14 H112 2 1 1 5 0 -76.339 -0.165 0.321 -0.411 0.144
C4 C5 #8 C6 #9 C7 2 2 2 2 1 -25.423 0.931 0.094 1.621 0.877
C4 C5 #8 C6 #9 H6 2 2 2 5 1 158.554 -0.046 0.317 1.421 -0.870
C5 C4 #7 C3 #6 C11 2 2 1 1 0 -1.045 -1.123 -0.494 0.274 -0.630
C5 C4 #7 C3 #6 H1 2 2 1 5 0 -120.180 -0.717 0.501 -0.410 -0.535
C5 C6 #9 C7 #10 C8 2 2 2 1 0 4.531 0.075 0.000 12.000 0.000
C5 C6 #9 C7 #10 H7 2 2 2 5 0 -176.976 0.033 0.000 12.000 0.000
C6 C5 #8 C4 #7 H4 2 2 2 5 0 -178.644 0.007 0.000 12.000 0.000
C6 C7 #10 C8 #11 C9 2 2 1 2 0 -77.471 -0.168 -0.293 0.115 -0.508
C6 C7 #10 C8 #11 C11 2 2 1 1 0 52.548 -0.248 -0.494 0.274 -0.630
C6 C7 #10 C8 #11 H2 2 2 1 5 0 167.362 -0.070 0.501 -0.410 -0.535
C7 C6 #9 C5 #8 H5 2 2 2 5 1 156.048 -0.052 0.317 1.421 -0.870
C7 C8 #11 C9 #12 C10 2 1 2 2 0 124.582 -0.486 -0.293 0.115 -0.508
C7 C8 #11 C9 #12 H9 2 1 2 5 0 -54.598 0.317 0.301 0.104 0.507
C7 C8 #11 C11 #14 H111 2 1 1 5 0 158.728 -0.003 0.321 -0.411 0.144
C7 C8 #11 C11 #14 H112 2 1 1 5 0 43.901 0.103 0.321 -0.411 0.144
C8 C7 #10 C6 #9 H6 1 2 2 5 0 -179.565 0.001 0.000 12.000 0.000
C8 C9 #12 C10 #13 H10 1 2 2 5 0 179.977 0.000 0.000 12.000 0.000
C8 C11 #14 C3 #6 H1 1 1 1 5 0 165.671 0.007 0.639 -0.630 0.264
C9 C8 #11 C7 #10 H7 2 1 2 5 0 104.007 0.635 0.301 0.104 0.507
C9 C8 #11 C11 #14 H111 2 1 1 5 0 -74.447 -0.158 0.321 -0.411 0.144
C9 C8 #11 C11 #14 H112 2 1 1 5 0 170.725 0.000 0.321 -0.411 0.144
C10 C9 #12 C8 #11 C11 2 2 1 1 0 -2.301 -1.121 -0.494 0.274 -0.630
C10 C9 #12 C8 #11 H2 2 2 1 5 0 -120.575 -0.716 0.501 -0.410 -0.535
C11 C3 #6 C4 #7 H4 1 1 2 5 0 178.042 0.001 0.075 0.000 0.358
C11 C8 #11 C7 #10 H7 1 1 2 5 0 -125.974 0.365 0.075 0.000 0.358
C11 C8 #11 C9 #12 H9 1 1 2 5 0 178.519 0.001 0.075 0.000 0.358
H4 C4 #7 C3 #6 H1 5 2 1 5 0 58.907 -0.564 -0.523 -0.228 0.208
H4 C4 #7 C5 #8 H5 5 2 2 5 0 -0.160 0.000 0.000 12.000 0.000
H5 C5 #8 C6 #9 H6 5 2 2 5 1 -19.974 -0.188 -0.406 1.767 0.000
H6 C6 #9 C7 #10 H7 5 2 2 5 0 -1.072 0.004 0.000 12.000 0.000
H7 C7 #10 C8 #11 H2 5 2 1 5 0 -11.160 -0.336 -0.523 -0.228 0.208
H9 C9 #12 C8 #11 H2 5 2 1 5 0 60.245 -0.563 -0.523 -0.228 0.208
H9 C9 #12 C10 #13 H10 5 2 2 5 0 -0.857 0.003 0.000 12.000 0.000
H111 C11 #14 C3 #6 H1 5 1 1 5 0 -72.331 -1.042 0.284 -1.386 0.314
H111 C11 #14 C8 #11 H2 5 1 1 5 0 44.018 -0.373 0.284 -1.386 0.314
H112 C11 #14 C3 #6 H1 5 1 1 5 0 42.533 -0.326 0.284 -1.386 0.314
H112 C11 #14 C8 #11 H2 5 1 1 5 0 -70.810 -1.023 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -2.7469
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
64.240 17.382 47.899 -30.517 45.039 1.819
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #4 O1 #2 3.487 -0.060 0.160 -0.220 28.425 3.709 0.073
N1 #4 O2 #3 3.512 -0.063 0.146 -0.209 28.222 3.709 0.073
C3 #6 O1 #2 3.365 0.005 0.307 -0.302 -9.443 3.795 0.069
C3 #6 O2 #3 3.348 0.014 0.326 -0.312 -9.491 3.795 0.069
C4 #7 S1 #1 3.815 -0.096 0.331 -0.427 -21.763 4.100 0.133
C4 #7 O1 #2 4.558 -0.041 0.010 -0.051 13.499 3.955 0.064
C4 #7 O2 #3 3.695 -0.049 0.152 -0.201 16.612 3.955 0.064
C4 #7 N1 #4 3.234 0.349 0.890 -0.540 13.572 4.015 0.066
C5 #8 N1 #4 4.120 -0.064 0.048 -0.112 7.418 4.015 0.066
C5 #8 C2 #5 3.652 -0.004 0.278 -0.282 -4.158 4.095 0.067
C6 #9 C2 #5 4.374 -0.058 0.029 -0.087 -4.639 4.095 0.067
C6 #9 C3 #6 3.205 0.524 1.156 -0.632 -2.286 4.075 0.067
C7 #10 N1 #4 4.361 -0.054 0.023 -0.077 13.475 4.015 0.066
C7 #10 C2 #5 4.245 -0.064 0.042 -0.106 -9.180 4.095 0.067
C7 #10 C3 #6 3.216 0.497 1.116 -0.619 -4.378 4.075 0.067
C7 #10 C4 #7 3.115 1.192 2.120 -0.927 6.535 4.193 0.068
C8 #11 N1 #4 3.237 0.164 0.604 -0.440 -13.006 3.867 0.069
C8 #11 C2 #5 3.241 0.265 0.764 -0.499 8.618 3.961 0.068
C8 #11 C4 #7 3.104 0.840 1.615 -0.776 -6.290 4.075 0.067
C8 #11 C5 #8 3.107 0.828 1.599 -0.771 -3.270 4.075 0.067
C9 #12 S1 #1 4.832 -0.075 0.015 -0.091 -22.970 4.100 0.133
C9 #12 C2 #5 3.049 1.147 2.051 -0.904 -9.543 4.095 0.067
C9 #12 C3 #6 3.023 1.195 2.115 -0.920 -4.653 4.075 0.067
C9 #12 C4 #7 3.396 0.323 0.857 -0.533 8.004 4.193 0.068
C9 #12 C5 #8 3.485 0.190 0.641 -0.451 4.061 4.193 0.068
C9 #12 C6 #9 3.240 0.698 1.420 -0.721 3.272 4.193 0.068
C10 #13 S1 #1 3.962 -0.127 0.206 -0.334 1.528 4.100 0.133
C10 #13 C3 #6 2.989 1.372 2.359 -0.987 0.343 4.075 0.067
C10 #13 C4 #7 3.421 0.281 0.789 -0.508 -0.579 4.193 0.068
C10 #13 C5 #8 3.878 -0.045 0.181 -0.226 -0.266 4.193 0.068
C10 #13 C6 #9 4.095 -0.067 0.092 -0.158 -0.252 4.193 0.068
C10 #13 C7 #10 3.615 0.065 0.421 -0.356 -0.411 4.193 0.068
C11 #14 S1 #1 3.995 -0.134 0.123 -0.258 0.000 3.968 0.135
C11 #14 O1 #2 4.022 -0.062 0.033 -0.094 0.000 3.795 0.069
C11 #14 N1 #4 3.054 0.510 1.150 -0.641 0.000 3.867 0.069
C11 #14 C5 #8 3.155 0.665 1.363 -0.698 0.000 4.075 0.067
C11 #14 C6 #9 3.068 0.983 1.819 -0.836 0.000 4.075 0.067
C11 #14 C10 #13 3.072 0.969 1.798 -0.830 0.000 4.075 0.067
C12 #15 N1 #4 2.855 1.318 2.304 -0.986 -5.600 3.867 0.069
C12 #15 C3 #6 4.337 -0.053 0.019 -0.072 1.190 3.938 0.068
C12 #15 C10 #13 4.144 -0.066 0.054 -0.119 0.175 4.075 0.067
H4 #16 S1 #1 3.613 -0.054 0.060 -0.114 15.935 3.643 0.054
H4 #16 O2 #3 3.100 -0.021 0.098 -0.118 -10.279 3.368 0.034
H4 #16 N1 #4 3.540 -0.031 0.026 -0.057 -8.616 3.489 0.031
H4 #16 C2 #5 2.744 0.390 0.728 -0.338 5.509 3.633 0.027
H4 #16 C6 #9 3.440 -0.010 0.083 -0.093 -1.606 3.793 0.025
H4 #16 C10 #13 3.972 -0.023 0.014 -0.036 0.260 3.793 0.025
H4 #16 C11 #14 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028
H5 #17 C3 #6 3.523 -0.028 0.037 -0.065 2.083 3.599 0.028
H5 #17 C7 #10 3.365 0.001 0.109 -0.107 -3.153 3.793 0.025
H5 #17 H4 #16 2.324 0.184 0.395 -0.212 2.360 2.970 0.022
H6 #18 C4 #7 3.389 -0.003 0.100 -0.102 -3.131 3.793 0.025
H6 #18 C8 #11 3.508 -0.028 0.039 -0.066 2.902 3.599 0.028
H6 #18 H5 #17 2.367 0.137 0.325 -0.188 2.319 2.970 0.022
H7 #19 C5 #8 3.440 -0.010 0.083 -0.093 -1.606 3.793 0.025
H7 #19 C9 #12 3.142 0.075 0.242 -0.167 -3.373 3.793 0.025
H7 #19 C11 #14 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028
H7 #19 H6 #18 2.363 0.140 0.331 -0.190 2.322 2.970 0.022
H9 #20 N1 #4 3.374 -0.030 0.048 -0.078 -6.775 3.489 0.031
H9 #20 C5 #8 4.034 -0.022 0.011 -0.033 -1.829 3.793 0.025
H9 #20 C6 #9 3.552 -0.019 0.056 -0.075 -2.074 3.793 0.025
H9 #20 C7 #10 2.724 0.651 1.068 -0.417 -3.881 3.793 0.025
H9 #20 C11 #14 3.525 -0.028 0.037 -0.064 0.000 3.599 0.028
H9 #20 H7 #19 3.091 -0.020 0.013 -0.033 2.379 2.970 0.022
H10 #21 C2 #5 3.243 -0.002 0.113 -0.115 4.674 3.633 0.027
H10 #21 C8 #11 3.505 -0.027 0.039 -0.067 2.905 3.599 0.028
H10 #21 H9 #20 2.281 0.242 0.481 -0.238 2.404 2.970 0.022
H111 #22 S1 #1 3.792 -0.051 0.032 -0.083 0.000 3.643 0.054
H111 #22 O1 #2 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034
H111 #22 N1 #4 3.031 0.021 0.177 -0.156 0.000 3.489 0.031
H111 #22 C2 #5 2.562 0.894 1.418 -0.523 0.000 3.633 0.027
H111 #22 C4 #7 3.528 -0.018 0.061 -0.079 0.000 3.793 0.025
H111 #22 C7 #10 3.409 -0.006 0.093 -0.099 0.000 3.793 0.025
H111 #22 C9 #12 2.935 0.248 0.508 -0.259 0.000 3.793 0.025
H111 #22 C10 #13 3.235 0.034 0.173 -0.138 0.000 3.793 0.025
H112 #23 C2 #5 3.405 -0.022 0.062 -0.084 0.000 3.633 0.027
H112 #23 C4 #7 3.027 0.152 0.365 -0.213 0.000 3.793 0.025
H112 #23 C5 #8 3.359 0.003 0.111 -0.109 0.000 3.793 0.025
H112 #23 C6 #9 3.092 0.104 0.289 -0.185 0.000 3.793 0.025
H112 #23 C7 #10 2.615 1.020 1.561 -0.541 0.000 3.793 0.025
H112 #23 C9 #12 3.491 -0.015 0.070 -0.084 0.000 3.793 0.025
H121 #24 O1 #2 3.541 -0.032 0.018 -0.050 0.000 3.368 0.034
H121 #24 O2 #3 2.826 0.077 0.292 -0.216 0.000 3.368 0.034
H121 #24 N1 #4 2.774 0.206 0.482 -0.276 0.000 3.489 0.031
H121 #24 C2 #5 3.049 0.061 0.233 -0.172 0.000 3.633 0.027
H121 #24 C10 #13 3.921 -0.024 0.016 -0.040 0.000 3.793 0.025
H122 #25 O1 #2 2.923 0.024 0.198 -0.173 0.000 3.368 0.034
H122 #25 O2 #3 2.918 0.026 0.202 -0.175 0.000 3.368 0.034
H122 #25 C2 #5 3.829 -0.025 0.014 -0.039 0.000 3.633 0.027
H123 #26 O1 #2 2.824 0.078 0.295 -0.217 0.000 3.368 0.034
H123 #26 O2 #3 3.542 -0.032 0.018 -0.050 0.000 3.368 0.034
H123 #26 N1 #4 2.759 0.224 0.510 -0.286 0.000 3.489 0.031
H123 #26 C2 #5 3.054 0.059 0.228 -0.170 0.000 3.633 0.027
H123 #26 C10 #13 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025
H1 #27 S1 #1 2.834 0.506 1.059 -0.553 0.000 3.643 0.054
H1 #27 O1 #2 2.949 0.014 0.178 -0.164 0.000 3.368 0.034
H1 #27 O2 #3 3.075 -0.017 0.107 -0.125 0.000 3.368 0.034
H1 #27 N1 #4 3.332 -0.028 0.056 -0.084 0.000 3.489 0.031
H1 #27 C5 #8 3.214 0.042 0.186 -0.144 0.000 3.793 0.025
H1 #27 C6 #9 3.907 -0.024 0.017 -0.040 0.000 3.793 0.025
H1 #27 C7 #10 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025
H1 #27 C8 #11 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H1 #27 C10 #13 4.011 -0.022 0.012 -0.034 0.000 3.793 0.025
H1 #27 H4 #16 2.459 0.066 0.213 -0.147 0.000 2.970 0.022
H1 #27 H111 #22 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H1 #27 H112 #23 2.313 0.198 0.417 -0.219 0.000 2.970 0.022
H2 #28 C3 #6 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H2 #28 C6 #9 3.365 0.001 0.109 -0.107 0.000 3.793 0.025
H2 #28 C10 #13 3.233 0.035 0.174 -0.139 0.000 3.793 0.025
H2 #28 H7 #19 2.293 0.224 0.455 -0.231 0.000 2.970 0.022
H2 #28 H9 #20 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H2 #28 H111 #22 2.324 0.184 0.395 -0.212 0.000 2.970 0.022
H2 #28 H112 #23 2.515 0.038 0.165 -0.127 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,8-DICHLORO-3-OXO-3H-OXAZOLO(3,4-A)AZEPINE 981051410
New Structure Name/Conformational Index: DEZXEL
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON O OR S 9
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=C C3 #3 C=C C4 #4 C=C
C5 #5 C=C C6 #6 C=C C7 #7 C=C C8 #8 CR
O9 #9 OC=O C10 #10 C=ON O11 #11 O=CN CL12 #12 CL
CL13 #13 CL H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 2 C3 #3 2 C4 #4 2
C5 #5 2 C6 #6 2 C7 #7 2 C8 #8 1
O9 #9 6 C10 #10 3 O11 #11 7 CL12 #12 12
CL13 #13 12 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
O9 #9 0.000 C10 #10 0.000 O11 #11 0.000 CL12 #12 0.000
CL13 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.278 C2 #2 0.249 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.150 C6 #6 0.140 C7 #7 -0.029 C8 #8 0.418
O9 #9 -0.430 C10 #10 0.780 O11 #11 -0.570 CL12 #12 -0.140
CL13 #13 -0.140 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150
H4 #17 0.000 H5 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 15.13714
Bond Stretching 1.82984
Angle Bending 20.92456
Out-of-Plane Bending 0.00000
Stretch-Bend -0.00169
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 1.69576
Total Torsion 1.69576
Nonbonded
vdW Repulsion 41.75738
vdW Attraction -22.70510
Net vdW 19.05229
Electrostatic -28.36361
RMS gradient = 3.81E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 2 0 1.387 1.362 0.025 0.264 6.329
N1 #1 C7 #7 10 2 0 1.385 1.362 0.023 0.239 6.329
N1 #1 C10 #10 10 3 0 1.398 1.369 0.029 0.323 5.829
C2 #2 C3 #3 2 2 0 1.343 1.333 0.010 0.062 9.505
C2 #2 CL12 #12 2 12 0 1.751 1.720 0.031 0.217 3.390
C3 #3 C4 #4 2 2 1 1.433 1.430 0.003 0.004 5.310
C3 #3 H1 #14 2 5 0 1.092 1.083 0.009 0.031 5.170
C4 #4 C5 #5 2 2 0 1.333 1.333 0.000 0.000 9.505
C4 #4 H2 #15 2 5 0 1.090 1.083 0.007 0.019 5.170
C5 #5 C6 #6 2 2 1 1.439 1.430 0.009 0.031 5.310
C5 #5 H3 #16 2 5 0 1.090 1.083 0.007 0.019 5.170
C6 #6 C7 #7 2 2 0 1.346 1.333 0.013 0.112 9.505
C6 #6 CL13 #13 2 12 0 1.758 1.720 0.038 0.328 3.390
C7 #7 C8 #8 2 1 0 1.499 1.482 0.017 0.093 4.539
C8 #8 O9 #9 1 6 0 1.421 1.418 0.003 0.004 5.047
C8 #8 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #8 H5 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
O9 #9 C10 #10 6 3 0 1.369 1.355 0.014 0.079 5.801
C10 #10 O11 #11 3 7 0 1.221 1.222 -0.001 0.002 12.950
TOTAL BOND STRAIN ENERGY = 1.8298
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C7 2 10 2 0 124.503 112.878 11.625 3.120 1.146
C2 N1 #1 C10 2 10 3 0 125.867 120.703 5.164 0.564 1.000
C7 N1 #1 C10 2 10 3 0 109.629 120.703 -11.074 2.896 1.000
N1 C2 #2 C3 10 2 2 0 129.718 120.828 8.890 1.630 1.003
N1 C2 #2 CL12 10 2 12 0 116.718 112.723 3.995 0.389 1.144
C3 C2 #2 CL12 2 2 12 0 113.565 120.132 -6.567 0.921 0.931
C2 C3 #3 C4 2 2 2 1 130.807 121.550 9.257 1.313 0.747
C2 C3 #3 H1 2 2 5 0 117.517 121.004 -3.487 0.146 0.535
C4 C3 #3 H1 2 2 5 1 111.676 118.442 -6.766 0.487 0.463
C3 C4 #4 C5 2 2 2 1 127.056 121.550 5.506 0.477 0.747
C3 C4 #4 H2 2 2 5 1 115.002 118.442 -3.440 0.123 0.463
C5 C4 #4 H2 2 2 5 0 117.942 121.004 -3.062 0.112 0.535
C4 C5 #5 C6 2 2 2 1 127.265 121.550 5.715 0.513 0.747
C4 C5 #5 H3 2 2 5 0 116.628 121.004 -4.376 0.231 0.535
C6 C5 #5 H3 2 2 5 1 116.107 118.442 -2.335 0.056 0.463
C5 C6 #6 C7 2 2 2 1 128.459 121.550 6.909 0.744 0.747
C5 C6 #6 CL13 2 2 12 1 112.502 117.526 -5.024 0.548 0.957
C7 C6 #6 CL13 2 2 12 0 119.039 120.132 -1.093 0.025 0.931
N1 C7 #7 C6 10 2 2 0 132.192 120.828 11.364 2.614 1.003
N1 C7 #7 C8 10 2 1 0 105.831 116.707 -10.876 2.832 1.015
C6 C7 #7 C8 2 2 1 0 121.977 122.141 -0.164 0.000 0.672
C7 C8 #8 O9 2 1 6 0 105.869 108.699 -2.830 0.192 1.074
C7 C8 #8 H4 2 1 5 0 112.276 110.292 1.984 0.054 0.632
C7 C8 #8 H5 2 1 5 0 112.270 110.292 1.978 0.053 0.632
O9 C8 #8 H4 6 1 5 0 108.008 108.577 -0.569 0.006 0.781
O9 C8 #8 H5 6 1 5 0 108.006 108.577 -0.571 0.006 0.781
H4 C8 #8 H5 5 1 5 0 110.145 108.836 1.309 0.019 0.516
C8 O9 #9 C10 1 6 3 0 108.686 108.055 0.631 0.008 0.923
N1 C10 #10 O9 10 3 6 0 109.985 112.187 -2.202 0.152 1.405
N1 C10 #10 O11 10 3 7 0 130.080 127.152 2.928 0.167 0.907
O9 C10 #10 O11 6 3 7 0 119.935 124.425 -4.490 0.527 1.155
TOTAL ANGLE STRAIN ENERGY = 20.9246
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C7 2 10 2 0 124.503 11.625 0.025 0.216 0.300
C7 N1 #1 C2 2 10 2 0 124.503 11.625 0.023 0.206 0.300
C2 N1 #1 C10 2 10 3 0 125.867 5.164 0.025 0.096 0.300
C10 N1 #1 C2 3 10 2 0 125.867 5.164 0.029 0.111 0.300
C7 N1 #1 C10 2 10 3 0 109.629 -11.074 0.023 -0.196 0.300
C10 N1 #1 C7 3 10 2 0 109.629 -11.074 0.029 -0.238 0.300
N1 C2 #2 C3 10 2 2 0 129.718 8.890 0.025 0.165 0.300
C3 C2 #2 N1 2 2 10 0 129.718 8.890 0.010 0.065 0.300
N1 C2 #2 CL12 10 2 12 0 116.718 3.995 0.025 0.074 0.300
CL12 C2 #2 N1 12 2 10 0 116.718 3.995 0.031 0.154 0.500
C3 C2 #2 CL12 2 2 12 0 113.565 -6.567 0.010 -0.048 0.300
CL12 C2 #2 C3 12 2 2 0 113.565 -6.567 0.031 -0.254 0.500
C2 C3 #3 C4 2 2 2 1 130.807 9.257 0.010 0.049 0.219
C4 C3 #3 C2 2 2 2 1 130.807 9.257 0.003 0.018 0.250
C2 C3 #3 H1 2 2 5 0 117.517 -3.487 0.010 -0.017 0.207
H1 C3 #3 C2 5 2 2 0 117.517 -3.487 0.009 -0.013 0.157
C4 C3 #3 H1 2 2 5 1 111.676 -6.766 0.003 -0.014 0.267
H1 C3 #3 C4 5 2 2 1 111.676 -6.766 0.009 -0.025 0.159
C3 C4 #4 C5 2 2 2 1 127.056 5.506 0.003 0.011 0.250
C5 C4 #4 C3 2 2 2 1 127.056 5.506 0.000 -0.001 0.219
C3 C4 #4 H2 2 2 5 1 115.002 -3.440 0.003 -0.007 0.267
H2 C4 #4 C3 5 2 2 1 115.002 -3.440 0.007 -0.010 0.159
C5 C4 #4 H2 2 2 5 0 117.942 -3.062 0.000 0.001 0.207
H2 C4 #4 C5 5 2 2 0 117.942 -3.062 0.007 -0.009 0.157
C4 C5 #5 C6 2 2 2 1 127.265 5.715 0.000 -0.001 0.219
C6 C5 #5 C4 2 2 2 1 127.265 5.715 0.009 0.033 0.250
C4 C5 #5 H3 2 2 5 0 116.628 -4.376 0.000 0.001 0.207
H3 C5 #5 C4 5 2 2 0 116.628 -4.376 0.007 -0.012 0.157
C6 C5 #5 H3 2 2 5 1 116.107 -2.335 0.009 -0.014 0.267
H3 C5 #5 C6 5 2 2 1 116.107 -2.335 0.007 -0.007 0.159
C5 C6 #6 C7 2 2 2 1 128.459 6.909 0.009 0.040 0.250
C7 C6 #6 C5 2 2 2 1 128.459 6.909 0.013 0.049 0.219
C5 C6 #6 CL13 2 2 12 1 112.502 -5.024 0.009 -0.035 0.300
CL13 C6 #6 C5 12 2 2 1 112.502 -5.024 0.038 -0.240 0.500
C7 C6 #6 CL13 2 2 12 0 119.039 -1.093 0.013 -0.011 0.300
CL13 C6 #6 C7 12 2 2 0 119.039 -1.093 0.038 -0.052 0.500
N1 C7 #7 C6 10 2 2 0 132.192 11.364 0.023 0.201 0.300
C6 C7 #7 N1 2 2 10 0 132.192 11.364 0.013 0.111 0.300
N1 C7 #7 C8 10 2 1 0 105.831 -10.876 0.023 -0.192 0.300
C8 C7 #7 N1 1 2 10 0 105.831 -10.876 0.017 -0.141 0.300
C6 C7 #7 C8 2 2 1 0 121.977 -0.164 0.013 -0.001 0.207
C8 C7 #7 C6 1 2 2 0 121.977 -0.164 0.017 -0.001 0.203
C7 C8 #8 O9 2 1 6 0 105.869 -2.830 0.017 -0.022 0.183
O9 C8 #8 C7 6 1 2 0 105.869 -2.830 0.003 -0.009 0.387
C7 C8 #8 H4 2 1 5 0 112.276 1.984 0.017 0.020 0.234
H4 C8 #8 C7 5 1 2 0 112.276 1.984 0.002 0.001 0.088
C7 C8 #8 H5 2 1 5 0 112.270 1.978 0.017 0.020 0.234
H5 C8 #8 C7 5 1 2 0 112.270 1.978 0.002 0.001 0.088
O9 C8 #8 H4 6 1 5 0 108.008 -0.569 0.003 -0.002 0.436
H4 C8 #8 O9 5 1 6 0 108.008 -0.569 0.002 0.000 0.013
O9 C8 #8 H5 6 1 5 0 108.006 -0.571 0.003 -0.002 0.436
H5 C8 #8 O9 5 1 6 0 108.006 -0.571 0.002 0.000 0.013
H4 C8 #8 H5 5 1 5 0 110.145 1.309 0.002 0.001 0.115
H5 C8 #8 H4 5 1 5 0 110.145 1.309 0.002 0.001 0.115
C8 O9 #9 C10 1 6 3 0 108.686 0.631 0.003 -0.001 -0.153
C10 O9 #9 C8 3 6 1 0 108.686 0.631 0.014 0.006 0.252
N1 C10 #10 O9 10 3 6 0 109.985 -2.202 0.029 -0.047 0.300
O9 C10 #10 N1 6 3 10 0 109.985 -2.202 0.014 -0.023 0.300
N1 C10 #10 O11 10 3 7 0 130.080 2.928 0.029 0.074 0.353
O11 C10 #10 N1 7 3 10 0 130.080 2.928 -0.001 -0.007 0.771
O9 C10 #10 O11 6 3 7 0 119.935 -4.490 0.014 -0.078 0.494
O11 C10 #10 O9 7 3 6 0 119.935 -4.490 -0.001 0.008 0.578
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0017
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C7 C10 #10 2 10 2 3 0.000 0.000 -0.020
C2 N1 C10 C7 #7 2 10 3 2 0.000 0.000 -0.020
C7 N1 C10 C2 #2 2 10 3 2 0.000 0.000 -0.020
N1 C2 C3 CL12 #12 10 2 2 12 0.000 0.000 0.020
N1 C2 CL12 C3 #3 10 2 12 2 0.000 0.000 0.020
C3 C2 CL12 N1 #1 2 2 12 10 0.000 0.000 0.020
C2 C3 C4 H1 #14 2 2 2 5 0.000 0.000 0.013
C2 C3 H1 C4 #4 2 2 5 2 0.000 0.000 0.013
C4 C3 H1 C2 #2 2 2 5 2 0.000 0.000 0.013
C3 C4 C5 H2 #15 2 2 2 5 0.000 0.000 0.013
C3 C4 H2 C5 #5 2 2 5 2 0.000 0.000 0.013
C5 C4 H2 C3 #3 2 2 5 2 0.000 0.000 0.013
C4 C5 C6 H3 #16 2 2 2 5 0.000 0.000 0.013
C4 C5 H3 C6 #6 2 2 5 2 0.000 0.000 0.013
C6 C5 H3 C4 #4 2 2 5 2 0.000 0.000 0.013
C5 C6 C7 CL13 #13 2 2 2 12 0.000 0.000 0.020
C5 C6 CL13 C7 #7 2 2 12 2 0.000 0.000 0.020
C7 C6 CL13 C5 #5 2 2 12 2 0.000 0.000 0.020
N1 C7 C6 C8 #8 10 2 2 1 0.000 0.000 0.020
N1 C7 C8 C6 #6 10 2 1 2 0.000 0.000 0.020
C6 C7 C8 N1 #1 2 2 1 10 0.000 0.000 0.020
N1 C10 O9 O11 #11 10 3 6 7 0.000 0.000 0.130
N1 C10 O11 O9 #9 10 3 7 6 0.000 0.000 0.130
O9 C10 O11 N1 #1 6 3 7 10 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 10 2 2 2 0 -0.006 0.000 0.000 12.000 0.000
N1 C2 #2 C3 #3 H1 10 2 2 5 0 -179.995 0.000 0.000 12.000 0.000
N1 C7 #7 C6 #6 C5 10 2 2 2 0 -0.001 0.000 0.000 12.000 0.000
N1 C7 #7 C6 #6 CL13 10 2 2 12 0 -179.998 0.000 0.000 12.000 0.000
N1 C7 #7 C8 #8 O9 10 2 1 6 5 -0.002 0.000 0.000 0.000 0.000
N1 C7 #7 C8 #8 H4 10 2 1 5 0 117.628 0.000 0.000 0.000 0.000
N1 C7 #7 C8 #8 H5 10 2 1 5 0 -117.627 0.000 0.000 0.000 0.000
N1 C10 #10 O9 #9 C8 10 3 6 1 5 0.003 0.000 0.000 3.600 0.000
C2 N1 #1 C7 #7 C6 2 10 2 2 0 0.000 0.000 0.000 6.000 0.000
C2 N1 #1 C7 #7 C8 2 10 2 1 0 -179.998 0.000 0.000 6.000 0.000
C2 N1 #1 C10 #10 O9 2 10 3 6 0 179.998 0.000 0.000 6.000 0.000
C2 N1 #1 C10 #10 O11 2 10 3 7 0 0.002 0.000 0.000 6.000 0.000
C2 C3 #3 C4 #4 C5 2 2 2 2 1 0.008 0.971 0.094 1.621 0.877
C2 C3 #3 C4 #4 H2 2 2 2 5 1 -179.998 0.000 0.317 1.421 -0.870
C3 C2 #2 N1 #1 C7 2 2 10 2 0 0.002 0.000 0.000 6.000 0.000
C3 C2 #2 N1 #1 C10 2 2 10 3 0 -180.000 0.000 0.000 6.000 0.000
C3 C4 #4 C5 #5 C6 2 2 2 2 0 -0.007 0.000 0.000 12.000 0.000
C3 C4 #4 C5 #5 H3 2 2 2 5 0 179.998 0.000 0.000 12.000 0.000
C4 C3 #3 C2 #2 CL12 2 2 2 12 0 179.997 0.000 0.000 12.000 0.000
C4 C5 #5 C6 #6 C7 2 2 2 2 1 0.004 0.971 0.094 1.621 0.877
C4 C5 #5 C6 #6 CL13 2 2 2 12 1 -179.999 0.000 0.000 1.800 0.000
C5 C4 #4 C3 #3 H1 2 2 2 5 1 179.998 0.000 0.317 1.421 -0.870
C5 C6 #6 C7 #7 C8 2 2 2 1 0 179.997 0.000 0.000 12.000 0.000
C6 C5 #5 C4 #4 H2 2 2 2 5 0 179.999 0.000 0.000 12.000 0.000
C6 C7 #7 N1 #1 C10 2 2 10 3 0 -179.999 0.000 0.000 6.000 0.000
C6 C7 #7 C8 #8 O9 2 2 1 6 0 180.000 0.000 0.425 0.168 -0.875
C6 C7 #7 C8 #8 H4 2 2 1 5 0 -62.370 0.043 0.501 -0.410 -0.535
C6 C7 #7 C8 #8 H5 2 2 1 5 0 62.375 0.043 0.501 -0.410 -0.535
C7 N1 #1 C2 #2 CL12 2 10 2 12 0 180.000 0.000 0.000 6.000 0.000
C7 N1 #1 C10 #10 O9 2 10 3 6 0 -0.004 0.000 0.000 6.000 0.000
C7 N1 #1 C10 #10 O11 2 10 3 7 0 -179.999 0.000 0.000 6.000 0.000
C7 C6 #6 C5 #5 H3 2 2 2 5 1 179.999 0.000 0.317 1.421 -0.870
C7 C8 #8 O9 #9 C10 2 1 6 3 5 0.000 0.400 0.000 -0.200 0.400
C8 C7 #7 N1 #1 C10 1 2 10 3 5 0.003 0.000 0.000 6.000 0.000
C8 C7 #7 C6 #6 CL13 1 2 2 12 0 0.000 0.000 0.000 12.000 0.000
C8 O9 #9 C10 #10 O11 1 6 3 7 0 179.999 0.000 0.682 7.184 -0.935
C10 N1 #1 C2 #2 CL12 3 10 2 12 0 -0.002 0.000 0.000 6.000 0.000
C10 O9 #9 C8 #8 H4 3 6 1 5 0 -120.451 -0.163 0.572 0.000 -0.304
C10 O9 #9 C8 #8 H5 3 6 1 5 0 120.442 -0.163 0.572 0.000 -0.304
CL12 C2 #2 C3 #3 H1 12 2 2 5 0 0.007 0.000 0.000 12.000 0.000
CL13 C6 #6 C5 #5 H3 12 2 2 5 1 -0.004 0.000 0.000 1.800 0.000
H1 C3 #3 C4 #4 H2 5 2 2 5 1 -0.008 -0.406 -0.406 1.767 0.000
H2 C4 #4 C5 #5 H3 5 2 2 5 0 0.004 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.6958
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.311 19.052 41.757 -22.705 -28.364 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 3.165 0.601 1.278 -0.677 3.230 4.055 0.068
C5 #5 N1 #1 3.173 0.579 1.245 -0.666 3.222 4.055 0.068
C5 #5 C2 #2 3.114 1.200 2.131 -0.930 -2.940 4.193 0.068
C6 #6 C2 #2 3.078 1.385 2.387 -1.001 2.775 4.193 0.068
C6 #6 C3 #3 3.068 1.446 2.470 -1.024 -1.678 4.193 0.068
C7 #7 C3 #3 3.031 1.667 2.771 -1.105 0.354 4.193 0.068
C7 #7 C4 #4 3.083 1.359 2.351 -0.991 0.348 4.193 0.068
C8 #8 C2 #2 3.652 -0.011 0.260 -0.272 7.005 4.075 0.067
C8 #8 C3 #3 4.465 -0.053 0.020 -0.073 -4.614 4.075 0.067
C8 #8 C4 #4 4.576 -0.047 0.015 -0.062 -4.503 4.075 0.067
C8 #8 C5 #5 3.868 -0.058 0.128 -0.187 -3.987 4.075 0.067
O9 #9 C2 #2 3.603 -0.033 0.190 -0.223 -7.300 3.936 0.063
O9 #9 C6 #6 3.614 -0.036 0.183 -0.219 -4.092 3.936 0.063
C10 #10 C3 #3 3.751 -0.036 0.201 -0.237 -7.665 4.095 0.067
C10 #10 C4 #4 4.561 -0.050 0.016 -0.066 -8.426 4.095 0.067
C10 #10 C5 #5 4.507 -0.052 0.019 -0.071 -8.525 4.095 0.067
C10 #10 C6 #6 3.601 0.020 0.329 -0.309 7.450 4.095 0.067
O11 #11 C2 #2 3.002 0.703 1.384 -0.681 -11.582 3.916 0.061
O11 #11 C3 #3 4.345 -0.046 0.016 -0.062 6.461 3.916 0.061
O11 #11 C7 #7 3.468 0.006 0.274 -0.268 1.178 3.916 0.061
O11 #11 C8 #8 3.421 -0.033 0.208 -0.241 -17.104 3.747 0.067
CL12 #12 C4 #4 4.014 -0.132 0.204 -0.335 1.287 4.142 0.136
CL12 #12 C5 #5 4.819 -0.082 0.019 -0.101 1.432 4.142 0.136
CL12 #12 C6 #6 4.810 -0.083 0.019 -0.102 -1.339 4.142 0.136
CL12 #12 C7 #7 4.009 -0.131 0.207 -0.338 0.251 4.142 0.136
CL12 #12 O9 #9 4.384 -0.090 0.026 -0.115 4.508 3.866 0.132
CL12 #12 C10 #10 3.024 2.171 3.947 -1.776 -8.849 4.038 0.136
CL12 #12 O11 #11 2.799 2.902 4.901 -2.000 9.300 3.845 0.128
CL13 #13 N1 #1 4.046 -0.138 0.119 -0.257 2.367 3.995 0.139
CL13 #13 C2 #2 4.818 -0.082 0.019 -0.101 -2.378 4.142 0.136
CL13 #13 C3 #3 4.788 -0.085 0.020 -0.105 1.441 4.142 0.136
CL13 #13 C4 #4 3.966 -0.126 0.237 -0.362 1.302 4.142 0.136
CL13 #13 C8 #8 3.005 2.188 3.968 -1.780 -4.773 4.017 0.136
CL13 #13 O9 #9 4.408 -0.088 0.024 -0.111 4.484 3.866 0.132
CL13 #13 C10 #10 4.863 -0.068 0.012 -0.080 -7.381 4.038 0.136
H1 #14 N1 #1 3.408 -0.027 0.052 -0.080 -3.003 3.563 0.030
H1 #14 C5 #5 3.360 0.002 0.111 -0.108 -1.644 3.793 0.025
H1 #14 CL12 #12 2.625 1.664 2.650 -0.986 -1.955 3.713 0.053
H2 #15 C2 #2 3.420 -0.007 0.089 -0.096 2.681 3.793 0.025
H2 #15 C6 #6 3.437 -0.009 0.084 -0.093 1.500 3.793 0.025
H2 #15 H1 #14 2.297 0.219 0.447 -0.228 2.387 2.970 0.022
H3 #16 C3 #3 3.420 -0.007 0.089 -0.097 -1.615 3.793 0.025
H3 #16 C7 #7 3.425 -0.008 0.088 -0.096 -0.314 3.793 0.025
H3 #16 CL13 #13 2.671 1.369 2.253 -0.884 -1.922 3.713 0.053
H3 #16 H2 #15 2.332 0.174 0.381 -0.207 2.352 2.970 0.022
H4 #17 N1 #1 3.051 0.037 0.200 -0.163 0.000 3.563 0.030
H4 #17 C6 #6 2.856 0.363 0.672 -0.309 0.000 3.793 0.025
H4 #17 C10 #10 2.994 0.093 0.285 -0.193 0.000 3.633 0.027
H4 #17 CL13 #13 2.973 0.307 0.752 -0.445 0.000 3.713 0.053
H5 #18 N1 #1 3.051 0.037 0.200 -0.163 0.000 3.563 0.030
H5 #18 C6 #6 2.856 0.363 0.672 -0.309 0.000 3.793 0.025
H5 #18 C10 #10 2.994 0.093 0.285 -0.193 0.000 3.633 0.027
H5 #18 CL13 #13 2.973 0.307 0.752 -0.445 0.000 3.713 0.053
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2',3'-DIDEHYDRO-2',3'-DIDEOXYADENOSINE 981051410
New Structure Name/Conformational Index: DHOADS01
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 15
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 16
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 C5A C6 #6 CR C7 #7 C=C C8 #8 C=C
C9 #9 CR C10 #10 CR N1 #11 NPYD N2 #12 NPYD
N3 #13 NC=N N4 #14 N5B N5 #15 NPYL O1 #16 OR
O2 #17 OR H1 #18 HC H2 #19 HNCN H3 #20 HNCN
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 63 C6 #6 1 C7 #7 2 C8 #8 2
C9 #9 1 C10 #10 1 N1 #11 38 N2 #12 38
N3 #13 40 N4 #14 66 N5 #15 39 O1 #16 6
O2 #17 6 H1 #18 5 H2 #19 28 H3 #20 28
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000
N3 #13 0.000 N4 #14 0.000 N5 #15 0.000 O1 #16 0.000
O2 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.470 C2 #2 0.105 C3 #3 0.227 C4 #4 0.410
C5 #5 0.037 C6 #6 0.674 C7 #7 -0.288 C8 #8 -0.288
C9 #9 0.418 C10 #10 0.280 N1 #11 -0.620 N2 #12 -0.567
N3 #13 -0.900 N4 #14 -0.565 N5 #15 0.048 O1 #16 -0.560
O2 #17 -0.680 H1 #18 0.150 H2 #19 0.400 H3 #20 0.400
H4 #21 0.150 H5 #22 0.000 H6 #23 0.150 H7 #24 0.150
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 37.43736
Bond Stretching 1.89386
Angle Bending 10.49361
Out-of-Plane Bending 0.42070
Stretch-Bend -0.02483
Bond Torsion
Rotatable Bonds 3.15385
Ring Bonds -0.91289
Total Torsion 2.24096
Nonbonded
vdW Repulsion 42.55238
vdW Attraction -24.93517
Net vdW 17.61721
Electrostatic 4.79585
RMS gradient = 3.30E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #11 37 38 0 1.351 1.333 0.018 0.129 5.737
C1 #1 N2 #12 37 38 0 1.349 1.333 0.016 0.106 5.737
C1 #1 H1 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C2 #2 C3 #3 63 64 0 1.385 1.377 0.008 0.036 7.118
C2 #2 N2 #12 63 38 0 1.343 1.330 0.013 0.093 7.299
C2 #2 N5 #15 63 39 0 1.369 1.364 0.005 0.010 6.301
C3 #3 C4 #4 64 37 0 1.405 1.379 0.026 0.282 6.161
C3 #3 N4 #14 64 66 0 1.380 1.369 0.011 0.040 4.456
C4 #4 N1 #11 37 38 0 1.353 1.333 0.020 0.155 5.737
C4 #4 N3 #13 37 40 0 1.389 1.398 -0.009 0.039 6.168
C5 #5 N4 #14 63 66 0 1.318 1.313 0.005 0.012 8.326
C5 #5 N5 #15 63 39 0 1.369 1.364 0.005 0.013 6.301
C5 #5 H4 #21 63 5 0 1.083 1.080 0.003 0.003 5.531
C6 #6 C7 #7 1 2 0 1.488 1.482 0.006 0.011 4.539
C6 #6 N5 #15 1 39 0 1.451 1.445 0.006 0.015 6.114
C6 #6 O1 #16 1 6 0 1.448 1.418 0.030 0.306 5.047
C6 #6 H5 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #7 C8 #8 2 2 0 1.332 1.333 -0.001 0.001 9.505
C7 #7 H6 #23 2 5 0 1.081 1.083 -0.002 0.002 5.170
C8 #8 C9 #9 2 1 0 1.486 1.482 0.004 0.005 4.539
C8 #8 H7 #24 2 5 0 1.081 1.083 -0.002 0.002 5.170
C9 #9 C10 #10 1 1 0 1.531 1.508 0.023 0.161 4.258
C9 #9 O1 #16 1 6 0 1.452 1.418 0.034 0.384 5.047
C9 #9 H8 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #10 O2 #17 1 6 0 1.428 1.418 0.010 0.037 5.047
C10 #10 H9 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #10 H10 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
N3 #13 H2 #19 40 28 0 1.011 1.018 -0.007 0.024 6.576
N3 #13 H3 #20 40 28 0 1.014 1.018 -0.004 0.008 6.576
O2 #17 H11 #28 6 21 0 0.976 0.972 0.004 0.011 7.794
TOTAL BOND STRAIN ENERGY = 1.8939
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 N2 38 37 38 0 128.464 128.938 -0.474 0.004 0.725
N1 C1 #1 H1 38 37 5 0 115.613 115.588 0.025 0.000 0.693
N2 C1 #1 H1 38 37 5 0 115.923 115.588 0.335 0.002 0.693
C3 C2 #2 N2 64 63 38 0 127.329 126.513 0.816 0.013 0.910
C3 C2 #2 N5 64 63 39 0 104.904 107.255 -2.351 0.100 0.813
N2 C2 #2 N5 38 63 39 0 127.766 124.814 2.952 0.191 1.022
C2 C3 #3 C4 63 64 37 0 116.620 117.966 -1.346 0.036 0.906
C2 C3 #3 N4 63 64 66 0 110.822 111.621 -0.799 0.015 1.038
C4 C3 #3 N4 37 64 66 0 132.553 130.337 2.216 0.090 0.845
C3 C4 #4 N1 64 37 38 0 118.520 116.605 1.915 0.085 1.070
C3 C4 #4 N3 64 37 40 0 123.220 123.541 -0.321 0.002 0.931
N1 C4 #4 N3 38 37 40 0 118.251 123.755 -5.504 0.706 1.024
N4 C5 #5 N5 66 63 39 0 112.047 110.865 1.182 0.031 1.012
N4 C5 #5 H4 66 63 5 0 125.295 125.134 0.161 0.000 0.643
N5 C5 #5 H4 39 63 5 0 122.659 121.127 1.532 0.031 0.617
C7 C6 #6 N5 2 1 39 0 112.811 109.513 3.298 0.262 1.124
C7 C6 #6 O1 2 1 6 0 105.151 108.699 -3.548 0.304 1.074
C7 C6 #6 H5 2 1 5 0 112.181 110.292 1.889 0.049 0.632
N5 C6 #6 O1 39 1 6 0 109.586 106.464 3.122 0.310 1.485
N5 C6 #6 H5 39 1 5 0 108.644 106.299 2.345 0.096 0.811
O1 C6 #6 H5 6 1 5 0 108.323 108.577 -0.254 0.001 0.781
C6 C7 #7 C8 1 2 2 0 110.242 122.141 -11.899 2.259 0.672
C6 C7 #7 H6 1 2 5 0 123.943 120.108 3.835 0.140 0.446
C8 C7 #7 H6 2 2 5 0 125.792 121.004 4.788 0.260 0.535
C7 C8 #8 C9 2 2 1 0 109.809 122.141 -12.332 2.433 0.672
C7 C8 #8 H7 2 2 5 0 125.569 121.004 4.565 0.237 0.535
C9 C8 #8 H7 1 2 5 0 124.592 120.108 4.484 0.190 0.446
C8 C9 #9 C10 2 1 1 0 114.066 109.445 4.621 0.333 0.736
C8 C9 #9 O1 2 1 6 0 105.361 108.699 -3.338 0.268 1.074
C8 C9 #9 H8 2 1 5 0 111.154 110.292 0.862 0.010 0.632
C10 C9 #9 O1 1 1 6 0 108.238 108.133 0.105 0.000 0.992
C10 C9 #9 H8 1 1 5 0 110.391 110.549 -0.158 0.000 0.636
O1 C9 #9 H8 6 1 5 0 107.244 108.577 -1.333 0.031 0.781
C9 C10 #10 O2 1 1 6 0 110.098 108.133 1.965 0.083 0.992
C9 C10 #10 H9 1 1 5 0 111.342 110.549 0.793 0.009 0.636
C9 C10 #10 H10 1 1 5 0 111.238 110.549 0.689 0.007 0.636
O2 C10 #10 H9 6 1 5 0 107.274 108.577 -1.303 0.029 0.781
O2 C10 #10 H10 6 1 5 0 108.077 108.577 -0.500 0.004 0.781
H9 C10 #10 H10 5 1 5 0 108.672 108.836 -0.164 0.000 0.516
C1 N1 #11 C4 37 38 37 0 118.348 115.406 2.942 0.202 1.085
C1 N2 #12 C2 37 38 63 0 110.708 110.181 0.527 0.007 1.230
C4 N3 #13 H2 37 40 28 0 112.338 110.288 2.050 0.060 0.662
C4 N3 #13 H3 37 40 28 0 113.490 110.288 3.202 0.145 0.662
H2 N3 #13 H3 28 40 28 0 117.978 109.160 8.818 0.896 0.560
C3 N4 #14 C5 64 66 63 0 104.732 103.779 0.953 0.024 1.206
C2 N5 #15 C5 63 39 63 0 107.488 109.599 -2.111 0.114 1.152
C2 N5 #15 C6 63 39 1 0 124.870 123.380 1.490 0.041 0.854
C5 N5 #15 C6 63 39 1 0 127.638 123.380 4.258 0.329 0.854
C6 O1 #16 C9 1 6 1 0 108.316 106.926 1.390 0.050 1.197
C10 O2 #17 H11 1 6 21 0 106.185 106.503 -0.318 0.002 0.793
TOTAL ANGLE STRAIN ENERGY = 10.4936
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 N2 38 37 38 0 128.464 -0.474 0.018 0.011 -0.516
N2 C1 #1 N1 38 37 38 0 128.464 -0.474 0.016 0.010 -0.516
N1 C1 #1 H1 38 37 5 0 115.613 0.025 0.018 0.000 0.389
H1 C1 #1 N1 5 37 38 0 115.613 0.025 0.003 0.000 0.267
N2 C1 #1 H1 38 37 5 0 115.923 0.335 0.016 0.005 0.389
H1 C1 #1 N2 5 37 38 0 115.923 0.335 0.003 0.001 0.267
C3 C2 #2 N2 64 63 38 0 127.329 0.816 0.008 0.005 0.300
N2 C2 #2 C3 38 63 64 0 127.329 0.816 0.013 0.008 0.300
C3 C2 #2 N5 64 63 39 0 104.904 -2.351 0.008 -0.020 0.409
N5 C2 #2 C3 39 63 64 0 104.904 -2.351 0.005 -0.012 0.422
N2 C2 #2 N5 38 63 39 0 127.766 2.952 0.013 0.030 0.300
N5 C2 #2 N2 39 63 38 0 127.766 2.952 0.005 0.011 0.300
C2 C3 #3 C4 63 64 37 0 116.620 -1.346 0.008 -0.008 0.299
C4 C3 #3 C2 37 64 63 0 116.620 -1.346 0.026 -0.005 0.059
C2 C3 #3 N4 63 64 66 0 110.822 -0.799 0.008 -0.003 0.171
N4 C3 #3 C2 66 64 63 0 110.822 -0.799 0.011 -0.002 0.078
C4 C3 #3 N4 37 64 66 0 132.553 2.216 0.026 0.043 0.300
N4 C3 #3 C4 66 64 37 0 132.553 2.216 0.011 0.019 0.300
C3 C4 #4 N1 64 37 38 0 118.520 1.915 0.026 0.037 0.300
N1 C4 #4 C3 38 37 64 0 118.520 1.915 0.020 0.028 0.300
C3 C4 #4 N3 64 37 40 0 123.220 -0.321 0.026 -0.006 0.300
N3 C4 #4 C3 40 37 64 0 123.220 -0.321 -0.009 0.002 0.300
N1 C4 #4 N3 38 37 40 0 118.251 -5.504 0.020 -0.082 0.300
N3 C4 #4 N1 40 37 38 0 118.251 -5.504 -0.009 0.039 0.300
N4 C5 #5 N5 66 63 39 0 112.047 1.182 0.005 0.007 0.525
N5 C5 #5 N4 39 63 66 0 112.047 1.182 0.005 0.007 0.436
N4 C5 #5 H4 66 63 5 0 125.295 0.161 0.005 0.001 0.464
H4 C5 #5 N4 5 63 66 0 125.295 0.161 0.003 0.000 0.110
N5 C5 #5 H4 39 63 5 0 122.659 1.532 0.005 0.014 0.654
H4 C5 #5 N5 5 63 39 0 122.659 1.532 0.003 0.000 0.009
C7 C6 #6 N5 2 1 39 0 112.811 3.298 0.006 0.014 0.300
N5 C6 #6 C7 39 1 2 0 112.811 3.298 0.006 0.015 0.300
C7 C6 #6 O1 2 1 6 0 105.151 -3.548 0.006 -0.009 0.183
O1 C6 #6 C7 6 1 2 0 105.151 -3.548 0.030 -0.103 0.387
C7 C6 #6 H5 2 1 5 0 112.181 1.889 0.006 0.006 0.234
H5 C6 #6 C7 5 1 2 0 112.181 1.889 0.002 0.001 0.088
N5 C6 #6 O1 39 1 6 0 109.586 3.122 0.006 0.014 0.300
O1 C6 #6 N5 6 1 39 0 109.586 3.122 0.030 0.070 0.300
N5 C6 #6 H5 39 1 5 0 108.644 2.345 0.006 0.021 0.607
H5 C6 #6 N5 5 1 39 0 108.644 2.345 0.002 0.001 0.092
O1 C6 #6 H5 6 1 5 0 108.323 -0.254 0.030 -0.008 0.436
H5 C6 #6 O1 5 1 6 0 108.323 -0.254 0.002 0.000 0.013
C6 C7 #7 C8 1 2 2 0 110.242 -11.899 0.006 -0.035 0.203
C8 C7 #7 C6 2 2 1 0 110.242 -11.899 -0.001 0.005 0.207
C6 C7 #7 H6 1 2 5 0 123.943 3.835 0.006 0.012 0.215
H6 C7 #7 C6 5 2 1 0 123.943 3.835 -0.002 -0.003 0.128
C8 C7 #7 H6 2 2 5 0 125.792 4.788 -0.001 -0.002 0.207
H6 C7 #7 C8 5 2 2 0 125.792 4.788 -0.002 -0.004 0.157
C7 C8 #8 C9 2 2 1 0 109.809 -12.332 -0.001 0.006 0.207
C9 C8 #8 C7 1 2 2 0 109.809 -12.332 0.004 -0.025 0.203
C7 C8 #8 H7 2 2 5 0 125.569 4.565 -0.001 -0.002 0.207
H7 C8 #8 C7 5 2 2 0 125.569 4.565 -0.002 -0.004 0.157
C9 C8 #8 H7 1 2 5 0 124.592 4.484 0.004 0.010 0.215
H7 C8 #8 C9 5 2 1 0 124.592 4.484 -0.002 -0.003 0.128
C8 C9 #9 C10 2 1 1 0 114.066 4.621 0.004 0.009 0.197
C10 C9 #9 C8 1 1 2 0 114.066 4.621 0.023 0.037 0.136
C8 C9 #9 O1 2 1 6 0 105.361 -3.338 0.004 -0.006 0.183
O1 C9 #9 C8 6 1 2 0 105.361 -3.338 0.034 -0.109 0.387
C8 C9 #9 H8 2 1 5 0 111.154 0.862 0.004 0.002 0.234
H8 C9 #9 C8 5 1 2 0 111.154 0.862 0.003 0.001 0.088
C10 C9 #9 O1 1 1 6 0 108.238 0.105 0.023 0.001 0.173
O1 C9 #9 C10 6 1 1 0 108.238 0.105 0.034 0.004 0.417
C10 C9 #9 H8 1 1 5 0 110.391 -0.158 0.023 -0.002 0.227
H8 C9 #9 C10 5 1 1 0 110.391 -0.158 0.003 0.000 0.070
O1 C9 #9 H8 6 1 5 0 107.244 -1.333 0.034 -0.049 0.436
H8 C9 #9 O1 5 1 6 0 107.244 -1.333 0.003 0.000 0.013
C9 C10 #10 O2 1 1 6 0 110.098 1.965 0.023 0.020 0.173
O2 C10 #10 C9 6 1 1 0 110.098 1.965 0.010 0.021 0.417
C9 C10 #10 H9 1 1 5 0 111.342 0.793 0.023 0.011 0.227
H9 C10 #10 C9 5 1 1 0 111.342 0.793 0.002 0.000 0.070
C9 C10 #10 H10 1 1 5 0 111.238 0.689 0.023 0.009 0.227
H10 C10 #10 C9 5 1 1 0 111.238 0.689 0.001 0.000 0.070
O2 C10 #10 H9 6 1 5 0 107.274 -1.303 0.010 -0.015 0.436
H9 C10 #10 O2 5 1 6 0 107.274 -1.303 0.002 0.000 0.013
O2 C10 #10 H10 6 1 5 0 108.077 -0.500 0.010 -0.006 0.436
H10 C10 #10 O2 5 1 6 0 108.077 -0.500 0.001 0.000 0.013
H9 C10 #10 H10 5 1 5 0 108.672 -0.164 0.002 0.000 0.115
H10 C10 #10 H9 5 1 5 0 108.672 -0.164 0.001 0.000 0.115
C1 N1 #11 C4 37 38 37 0 118.348 2.942 0.018 -0.045 -0.342
C4 N1 #11 C1 37 38 37 0 118.348 2.942 0.020 -0.050 -0.342
C1 N2 #12 C2 37 38 63 0 110.708 0.527 0.016 0.006 0.300
C2 N2 #12 C1 63 38 37 0 110.708 0.527 0.013 0.005 0.300
C4 N3 #13 H2 37 40 28 0 112.338 2.050 -0.009 -0.020 0.423
H2 N3 #13 C4 28 40 37 0 112.338 2.050 -0.007 -0.007 0.186
C4 N3 #13 H3 37 40 28 0 113.490 3.202 -0.009 -0.032 0.423
H3 N3 #13 C4 28 40 37 0 113.490 3.202 -0.004 -0.006 0.186
H2 N3 #13 H3 28 40 28 0 117.978 8.818 -0.007 -0.015 0.094
H3 N3 #13 H2 28 40 28 0 117.978 8.818 -0.004 -0.009 0.094
C3 N4 #14 C5 64 66 63 0 104.732 0.953 0.011 -0.005 -0.173
C5 N4 #14 C3 63 66 64 0 104.732 0.953 0.005 0.002 0.213
C2 N5 #15 C5 63 39 63 0 107.488 -2.111 0.005 -0.012 0.469
C5 N5 #15 C2 63 39 63 0 107.488 -2.111 0.005 -0.013 0.469
C2 N5 #15 C6 63 39 1 0 124.870 1.490 0.005 0.009 0.500
C6 N5 #15 C2 1 39 63 0 124.870 1.490 0.006 0.007 0.313
C5 N5 #15 C6 63 39 1 0 127.638 4.258 0.005 0.029 0.500
C6 N5 #15 C5 1 39 63 0 127.638 4.258 0.006 0.020 0.313
C6 O1 #16 C9 1 6 1 0 108.316 1.390 0.030 0.032 0.309
C9 O1 #16 C6 1 6 1 0 108.316 1.390 0.034 0.036 0.309
C10 O2 #17 H11 1 6 21 0 106.185 -0.318 0.010 -0.002 0.256
H11 O2 #17 C10 21 6 1 0 106.185 -0.318 0.004 -0.001 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0248
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 N2 H1 #18 38 37 38 5 0.150 0.000 0.084
N1 C1 H1 N2 #12 38 37 5 38 -0.130 0.000 0.084
N2 C1 H1 N1 #11 38 37 5 38 0.130 0.000 0.084
C3 C2 N2 N5 #15 64 63 38 39 -0.384 0.000 0.050
C3 C2 N5 N2 #12 64 63 39 38 0.316 0.000 0.050
N2 C2 N5 C3 #3 38 63 39 64 -0.386 0.000 0.050
C2 C3 C4 N4 #14 63 64 37 66 0.681 0.000 0.040
C2 C3 N4 C4 #4 63 64 66 37 -0.652 0.000 0.040
C4 C3 N4 C2 #2 37 64 66 63 0.827 0.001 0.040
C3 C4 N1 N3 #13 64 37 38 40 0.901 0.001 0.035
C3 C4 N3 N1 #11 64 37 40 38 -0.946 0.001 0.035
N1 C4 N3 C3 #3 38 37 40 64 0.898 0.001 0.035
N4 C5 N5 H4 #21 66 63 39 5 0.000 0.000 0.068
N4 C5 H4 N5 #15 66 63 5 39 0.000 0.000 0.068
N5 C5 H4 N4 #14 39 63 5 66 0.000 0.000 0.068
C6 C7 C8 H6 #23 1 2 2 5 -1.387 0.001 0.013
C6 C7 H6 C8 #8 1 2 5 2 1.569 0.001 0.013
C8 C7 H6 C6 #6 2 2 5 1 -1.605 0.001 0.013
C7 C8 C9 H7 #24 2 2 1 5 -1.553 0.001 0.013
C7 C8 H7 C9 #9 2 2 5 1 1.797 0.001 0.013
C9 C8 H7 C7 #7 1 2 5 2 -1.775 0.001 0.013
C4 N3 H2 H3 #20 37 40 28 28 38.700 0.131 0.004
C4 N3 H3 H2 #19 37 40 28 28 -39.093 0.134 0.004
H2 N3 H3 C4 #4 28 40 28 37 40.909 0.147 0.004
C2 N5 C5 C6 #6 63 39 63 1 0.518 0.000 0.012
C2 N5 C6 C5 #5 63 39 1 63 -0.602 0.000 0.012
C5 N5 C6 C2 #2 63 39 1 63 0.624 0.000 0.012
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4207
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 N1 #11 C4 #4 C3 37 38 37 64 0 1.330 0.004 0.000 7.000 0.000
C1 N1 #11 C4 #4 N3 37 38 37 40 0 -179.692 0.000 0.000 7.000 0.000
C1 N2 #12 C2 #2 C3 37 38 63 64 0 -0.061 0.000 0.000 7.000 0.000
C1 N2 #12 C2 #2 N5 37 38 63 39 0 -179.576 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 N1 63 64 37 38 0 -1.119 0.003 0.000 7.000 0.000
C2 C3 #3 C4 #4 N3 63 64 37 40 0 179.957 0.000 0.000 7.000 0.000
C2 C3 #3 N4 #14 C5 63 64 66 63 0 -0.822 0.001 0.000 7.000 0.000
C2 N2 #12 C1 #1 N1 63 38 37 38 0 0.293 0.000 0.000 7.000 0.000
C2 N2 #12 C1 #1 H1 63 38 37 5 0 -179.873 0.000 0.000 7.000 0.000
C2 N5 #15 C5 #5 N4 63 39 63 66 0 0.002 0.000 0.000 4.000 0.000
C2 N5 #15 C5 #5 H4 63 39 63 5 0 179.961 0.000 0.000 4.000 0.000
C2 N5 #15 C6 #6 C7 63 39 1 2 0 86.145 0.000 0.000 0.000 0.000
C2 N5 #15 C6 #6 O1 63 39 1 6 0 -157.072 0.000 0.000 0.000 0.000
C2 N5 #15 C6 #6 H5 63 39 1 5 0 -38.895 -0.031 0.000 0.000 -0.113
C3 C2 #2 N5 #15 C5 64 63 39 63 0 -0.498 0.000 0.000 4.000 0.000
C3 C2 #2 N5 #15 C6 64 63 39 1 0 -179.867 0.000 0.000 4.000 0.000
C3 C4 #4 N3 #13 H2 64 37 40 28 0 157.006 0.610 0.000 4.000 0.000
C3 C4 #4 N3 #13 H3 64 37 40 28 0 19.986 0.467 0.000 4.000 0.000
C3 N4 #14 C5 #5 N5 64 66 63 39 0 0.496 0.001 0.000 7.000 0.000
C3 N4 #14 C5 #5 H4 64 66 63 5 0 -179.462 0.001 0.000 7.000 0.000
C4 C3 #3 C2 #2 N2 37 64 63 38 0 0.494 0.001 0.000 7.000 0.000
C4 C3 #3 C2 #2 N5 37 64 63 39 0 -179.903 0.000 0.000 7.000 0.000
C4 C3 #3 N4 #14 C5 37 64 66 63 0 -179.937 0.000 0.000 7.000 0.000
C4 N1 #11 C1 #1 N2 37 38 37 38 0 -0.966 0.002 0.000 7.000 0.000
C4 N1 #11 C1 #1 H1 37 38 37 5 0 179.199 0.001 0.000 7.000 0.000
C5 N5 #15 C2 #2 N2 63 39 63 38 0 179.103 0.001 0.000 4.000 0.000
C5 N5 #15 C6 #6 C7 63 39 1 2 0 -93.095 0.000 0.000 0.000 0.000
C5 N5 #15 C6 #6 O1 63 39 1 6 0 23.688 0.000 0.000 0.000 0.000
C5 N5 #15 C6 #6 H5 63 39 1 5 0 141.865 -0.080 0.000 0.000 -0.113
C6 C7 #7 C8 #8 C9 1 2 2 1 5 0.114 0.000 0.000 12.000 0.000
C6 C7 #7 C8 #8 H7 1 2 2 5 0 178.204 0.012 0.000 12.000 0.000
C6 N5 #15 C2 #2 N2 1 39 63 38 0 -0.266 0.000 0.000 4.000 0.000
C6 N5 #15 C5 #5 N4 1 39 63 66 0 179.349 0.001 0.000 4.000 0.000
C6 N5 #15 C5 #5 H4 1 39 63 5 0 -0.693 0.001 0.000 4.000 0.000
C6 O1 #16 C9 #9 C8 1 6 1 2 5 10.385 0.365 0.000 -0.200 0.400
C6 O1 #16 C9 #9 C10 1 6 1 1 0 132.783 0.971 -0.681 0.755 0.755
C6 O1 #16 C9 #9 H8 1 6 1 5 0 -108.113 1.001 0.571 0.319 0.570
C7 C6 #6 O1 #16 C9 2 1 6 1 5 -10.290 0.365 0.000 -0.200 0.400
C7 C8 #8 C9 #9 C10 2 2 1 1 0 -125.072 -0.540 -0.494 0.274 -0.630
C7 C8 #8 C9 #9 O1 2 2 1 6 5 -6.507 -0.631 0.000 0.000 -0.650
C7 C8 #8 C9 #9 H8 2 2 1 5 0 109.338 -0.692 0.501 -0.410 -0.535
C8 C7 #7 C6 #6 N5 2 2 1 39 0 125.718 -0.636 0.000 0.000 -0.650
C8 C7 #7 C6 #6 O1 2 2 1 6 5 6.335 -0.632 0.000 0.000 -0.650
C8 C7 #7 C6 #6 H5 2 2 1 5 0 -111.188 -0.704 0.501 -0.410 -0.535
C8 C9 #9 C10 #10 O2 2 1 1 6 0 179.474 0.000 0.000 0.000 0.300
C8 C9 #9 C10 #10 H9 2 1 1 5 0 60.629 -0.073 0.321 -0.411 0.144
C8 C9 #9 C10 #10 H10 2 1 1 5 0 -60.745 -0.074 0.321 -0.411 0.144
C9 C8 #8 C7 #7 H6 1 2 2 5 0 -178.176 0.012 0.000 12.000 0.000
C9 C10 #10 O2 #17 H11 1 1 6 21 0 -48.679 0.173 0.000 0.270 0.237
C9 O1 #16 C6 #6 N5 1 6 1 39 0 -131.802 0.182 0.000 0.000 0.200
C9 O1 #16 C6 #6 H5 1 6 1 5 0 109.821 1.001 0.571 0.319 0.570
C10 C9 #9 C8 #8 H7 1 1 2 5 0 56.815 0.061 0.075 0.000 0.358
N1 C4 #4 C3 #3 N4 38 37 64 66 0 177.956 0.009 0.000 7.000 0.000
N1 C4 #4 N3 #13 H2 38 37 40 28 0 -21.920 0.557 0.000 4.000 0.000
N1 C4 #4 N3 #13 H3 38 37 40 28 0 -158.940 0.517 0.000 4.000 0.000
N2 C2 #2 C3 #3 N4 38 63 64 66 0 -178.778 0.003 0.000 7.000 0.000
N3 C4 #4 C3 #3 N4 40 37 64 66 0 -0.968 0.002 0.000 7.000 0.000
N4 C3 #3 C2 #2 N5 66 64 63 39 0 0.825 0.001 0.000 7.000 0.000
N5 C6 #6 C7 #7 H6 39 1 2 5 0 -55.954 0.000 0.000 0.000 0.000
O1 C6 #6 C7 #7 H6 6 1 2 5 0 -175.337 0.007 0.000 0.136 0.396
O1 C9 #9 C8 #8 H7 6 1 2 5 0 175.380 0.007 0.000 0.136 0.396
O1 C9 #9 C10 #10 O2 6 1 1 6 0 62.562 1.403 0.408 1.397 0.961
O1 C9 #9 C10 #10 H9 6 1 1 5 0 -56.284 0.236 -0.654 1.072 0.279
O1 C9 #9 C10 #10 H10 6 1 1 5 0 -177.657 0.003 -0.654 1.072 0.279
O2 C10 #10 C9 #9 H8 6 1 1 5 0 -54.533 0.200 -0.654 1.072 0.279
H5 C6 #6 C7 #7 H6 5 1 2 5 0 67.139 -0.549 -0.523 -0.228 0.208
H6 C7 #7 C8 #8 H7 5 2 2 5 0 -0.086 0.000 0.000 12.000 0.000
H7 C8 #8 C9 #9 H8 5 2 1 5 0 -68.776 -0.544 -0.523 -0.228 0.208
H8 C9 #9 C10 #10 H9 5 1 1 5 0 -173.379 -0.008 0.284 -1.386 0.314
H8 C9 #9 C10 #10 H10 5 1 1 5 0 65.248 -0.936 0.284 -1.386 0.314
H9 C10 #10 O2 #17 H11 5 1 6 21 0 72.629 0.172 0.596 -0.276 0.346
H10 C10 #10 O2 #17 H11 5 1 6 21 0 -170.360 0.018 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 2.2410
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.567 17.617 42.552 -24.935 4.796 3.154
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #3 C1 #1 2.666 6.140 8.638 -2.498 9.794 4.193 0.068
C5 #5 C1 #1 4.364 -0.064 0.040 -0.104 1.291 4.193 0.068
C5 #5 C4 #4 3.527 0.142 0.560 -0.418 1.042 4.193 0.068
C6 #6 C1 #1 4.343 -0.058 0.029 -0.088 23.940 4.075 0.067
C6 #6 C3 #3 3.595 0.014 0.315 -0.301 10.461 4.075 0.067
C7 #7 C2 #2 3.291 0.551 1.203 -0.652 -2.264 4.193 0.068
C7 #7 C3 #3 4.369 -0.064 0.040 -0.104 -4.921 4.193 0.068
C7 #7 C5 #5 3.379 0.354 0.904 -0.550 -0.764 4.193 0.068
C8 #8 C2 #2 4.476 -0.059 0.029 -0.088 -2.229 4.193 0.068
C8 #8 C5 #5 4.035 -0.064 0.111 -0.174 -0.855 4.193 0.068
C9 #9 C5 #5 3.868 -0.058 0.128 -0.187 1.294 4.075 0.067
C10 #10 C5 #5 4.158 -0.065 0.051 -0.117 0.806 4.075 0.067
C10 #10 C6 #6 3.523 -0.009 0.271 -0.280 13.150 3.938 0.068
C10 #10 C7 #7 3.479 0.090 0.462 -0.372 -5.695 4.075 0.067
N1 #11 C2 #2 2.672 3.692 5.439 -1.747 -5.979 3.995 0.065
N1 #11 C5 #5 4.444 -0.049 0.016 -0.065 -1.672 3.995 0.065
N2 #12 C4 #4 2.836 1.984 3.181 -1.197 -20.063 3.995 0.065
N2 #12 C5 #5 3.519 0.016 0.315 -0.299 -1.444 3.995 0.065
N2 #12 C6 #6 3.024 0.538 1.190 -0.652 -30.955 3.843 0.069
N2 #12 C7 #7 3.607 -0.021 0.234 -0.254 14.836 3.995 0.065
N3 #13 C1 #1 3.585 0.010 0.313 -0.303 -28.985 4.055 0.068
N3 #13 C2 #2 3.678 -0.027 0.230 -0.257 -6.338 4.055 0.068
N3 #13 C5 #5 4.332 -0.059 0.029 -0.088 -2.490 4.055 0.068
N3 #13 N2 #12 4.223 -0.054 0.019 -0.074 39.654 3.816 0.072
N4 #14 C1 #1 4.022 -0.062 0.051 -0.113 -21.666 3.955 0.063
N4 #14 C6 #6 3.630 -0.062 0.118 -0.180 -25.775 3.795 0.067
N4 #14 C7 #7 4.423 -0.046 0.015 -0.060 12.094 3.955 0.063
N4 #14 N1 #11 3.711 -0.071 0.065 -0.136 23.212 3.680 0.072
N4 #14 N2 #12 3.578 -0.070 0.103 -0.173 22.003 3.680 0.072
N4 #14 N3 #13 3.103 0.240 0.737 -0.496 40.192 3.767 0.070
N5 #15 C1 #1 3.545 0.055 0.408 -0.353 1.550 4.095 0.069
N5 #15 C4 #4 3.500 0.090 0.472 -0.383 1.369 4.095 0.069
N5 #15 C8 #8 3.407 0.189 0.644 -0.455 -0.988 4.095 0.069
N5 #15 C9 #9 3.463 0.033 0.368 -0.335 1.411 3.961 0.070
N5 #15 C10 #10 4.246 -0.060 0.028 -0.089 1.030 3.961 0.070
N5 #15 N1 #11 4.018 -0.067 0.043 -0.110 -2.409 3.869 0.071
O1 #16 C2 #2 3.652 -0.044 0.161 -0.204 -3.971 3.936 0.063
O1 #16 C3 #3 4.482 -0.042 0.011 -0.053 -9.323 3.936 0.063
O1 #16 C5 #5 2.831 1.634 2.689 -1.055 -1.767 3.936 0.063
O1 #16 N4 #14 4.113 -0.048 0.012 -0.061 25.250 3.590 0.074
O2 #17 C6 #6 4.235 -0.048 0.015 -0.063 -35.506 3.771 0.068
O2 #17 C8 #8 3.767 -0.058 0.109 -0.167 12.788 3.936 0.063
O2 #17 O1 #16 2.851 0.441 1.083 -0.642 32.691 3.558 0.076
H1 #18 C2 #2 3.206 0.045 0.192 -0.147 1.209 3.793 0.025
H1 #18 C3 #3 3.752 -0.025 0.028 -0.053 2.977 3.793 0.025
H1 #18 C4 #4 3.283 0.020 0.146 -0.126 4.596 3.793 0.025
H2 #19 C3 #3 3.278 -0.030 0.050 -0.080 6.801 3.403 0.031
H2 #19 N1 #11 2.460 -0.017 0.027 -0.044 -24.609 2.540 0.018
H3 #20 C3 #3 2.600 0.380 0.739 -0.358 8.542 3.403 0.031
H4 #21 C2 #2 3.242 0.032 0.169 -0.137 1.196 3.793 0.025
H4 #21 C3 #3 3.191 0.051 0.202 -0.151 2.618 3.793 0.025
H4 #21 C6 #6 2.850 0.198 0.454 -0.255 8.681 3.599 0.028
H4 #21 C7 #7 3.591 -0.021 0.049 -0.070 -3.943 3.793 0.025
H4 #21 C8 #8 3.884 -0.024 0.018 -0.042 -3.649 3.793 0.025
H4 #21 C9 #9 3.460 -0.026 0.046 -0.073 5.935 3.599 0.028
H4 #21 C10 #10 3.391 -0.023 0.060 -0.083 4.054 3.599 0.028
H4 #21 O1 #16 2.611 0.285 0.624 -0.339 -10.484 3.325 0.035
H5 #22 C2 #2 2.683 0.775 1.235 -0.460 0.000 3.793 0.025
H5 #22 C3 #3 3.944 -0.023 0.015 -0.038 0.000 3.793 0.025
H5 #22 C5 #5 3.313 0.012 0.131 -0.119 0.000 3.793 0.025
H5 #22 C8 #8 3.014 0.163 0.382 -0.218 0.000 3.793 0.025
H5 #22 C9 #9 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H5 #22 N2 #12 2.783 0.163 0.421 -0.257 0.000 3.450 0.032
H6 #23 C2 #2 3.316 0.011 0.129 -0.118 1.560 3.793 0.025
H6 #23 C5 #5 3.877 -0.024 0.019 -0.043 0.463 3.793 0.025
H6 #23 C9 #9 3.356 -0.021 0.068 -0.089 4.587 3.599 0.028
H6 #23 N2 #12 3.365 -0.031 0.044 -0.075 -8.270 3.450 0.032
H6 #23 N5 #15 2.880 0.198 0.454 -0.256 0.607 3.633 0.028
H6 #23 O1 #16 3.369 -0.035 0.030 -0.065 -6.118 3.325 0.035
H6 #23 H5 #22 2.720 -0.012 0.065 -0.077 0.000 2.970 0.022
H7 #24 C6 #6 3.362 -0.021 0.066 -0.088 7.378 3.599 0.028
H7 #24 C10 #10 2.967 0.094 0.290 -0.197 3.467 3.599 0.028
H7 #24 O1 #16 3.377 -0.035 0.029 -0.064 -6.105 3.325 0.035
H7 #24 H6 #23 2.593 0.011 0.115 -0.104 2.120 2.970 0.022
H8 #25 C6 #6 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H8 #25 C7 #7 2.984 0.192 0.425 -0.233 0.000 3.793 0.025
H8 #25 O2 #17 2.652 0.220 0.526 -0.306 0.000 3.325 0.035
H8 #25 H7 #24 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022
H9 #26 C5 #5 3.539 -0.018 0.059 -0.077 0.000 3.793 0.025
H9 #26 C6 #6 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028
H9 #26 C7 #7 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025
H9 #26 C8 #8 2.821 0.427 0.762 -0.334 0.000 3.793 0.025
H9 #26 N5 #15 3.907 -0.024 0.011 -0.035 0.000 3.633 0.028
H9 #26 O1 #16 2.658 0.212 0.514 -0.302 0.000 3.325 0.035
H9 #26 H4 #21 2.679 -0.006 0.078 -0.085 0.000 2.970 0.022
H9 #26 H8 #25 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022
H10 #27 C7 #7 4.002 -0.022 0.012 -0.035 0.000 3.793 0.025
H10 #27 C8 #8 2.819 0.430 0.765 -0.335 0.000 3.793 0.025
H10 #27 O1 #16 3.380 -0.035 0.029 -0.063 0.000 3.325 0.035
H10 #27 H7 #24 2.848 -0.020 0.037 -0.057 0.000 2.970 0.022
H10 #27 H8 #25 2.560 0.021 0.134 -0.113 0.000 2.970 0.022
H11 #28 C9 #9 2.475 0.467 0.874 -0.407 16.501 3.276 0.033
H11 #28 O1 #16 2.367 -0.018 0.032 -0.050 -30.774 2.469 0.019
H11 #28 H8 #25 2.742 -0.021 0.027 -0.048 0.000 2.792 0.021
H11 #28 H9 #26 2.343 0.047 0.179 -0.132 0.000 2.792 0.021
H11 #28 H10 #27 2.837 -0.021 0.017 -0.038 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-((4-NAPHTHO(1,2-B)THIENYL)-METHYL)-1H,3H+-IMIDAZOLIUM MET 981051410
New Structure Name/Conformational Index: DICKIJ
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 15
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C5B
C13 #13 C5A C14 #14 CR N15 #15 NIM+ C16 #16 CIM+
N17 #17 NIM+ C18 #18 C5 C19 #19 C5 H2 #20 HC
H3 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H141 #27 HC H142 #28 HC
H16 #29 HC H17 #30 HIM+ H18 #31 HC H19 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 64
C13 #13 63 C14 #14 1 N15 #15 81 C16 #16 80
N17 #17 81 C18 #18 78 C19 #19 78 H2 #20 5
H3 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H141 #27 5 H142 #28 5
H16 #29 5 H17 #30 36 H18 #31 5 H19 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 N15 #15 0.500 C16 #16 0.000
N17 #17 0.500 C18 #18 0.000 C19 #19 0.000 H2 #20 0.000
H3 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H141 #27 0.000 H142 #28 0.000
H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 H19 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.080 C2 #2 -0.110 C3 #3 -0.150 C4 #4 -0.143
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
C9 #9 -0.150 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.040 C14 #14 0.657 N15 #15 -0.764 C16 #16 0.650
N17 #17 -0.700 C18 #18 0.200 C19 #19 0.200 H2 #20 0.150
H3 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150
H8 #25 0.150 H9 #26 0.150 H141 #27 0.000 H142 #28 0.000
H16 #29 0.150 H17 #30 0.450 H18 #31 0.150 H19 #32 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 69.01572
Bond Stretching 6.31505
Angle Bending 10.03787
Out-of-Plane Bending 0.00645
Stretch-Bend -2.34604
Bond Torsion
Rotatable Bonds 0.34785
Ring Bonds 0.05772
Total Torsion 0.40557
Nonbonded
vdW Repulsion 66.24442
vdW Attraction -35.43157
Net vdW 30.81285
Electrostatic 23.78397
RMS gradient = 3.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 44 63 0 1.696 1.717 -0.021 0.121 3.589
S1 #1 C13 #13 44 63 0 1.735 1.717 0.018 0.085 3.589
C2 #2 C3 #3 63 64 0 1.373 1.377 -0.004 0.010 7.118
C2 #2 H2 #20 63 5 0 1.083 1.080 0.003 0.003 5.531
C3 #3 C12 #12 64 64 0 1.443 1.418 0.025 0.190 4.313
C3 #3 H3 #21 64 5 0 1.083 1.080 0.003 0.003 5.506
C4 #4 C5 #5 37 37 0 1.412 1.374 0.038 0.539 5.573
C4 #4 C12 #12 37 64 0 1.426 1.379 0.047 0.896 6.161
C4 #4 C14 #14 37 1 0 1.511 1.486 0.025 0.213 4.957
C5 #5 C11 #11 37 37 0 1.394 1.374 0.020 0.150 5.573
C5 #5 H5 #22 37 5 0 1.091 1.084 0.007 0.016 5.306
C6 #6 C7 #7 37 37 0 1.396 1.374 0.022 0.184 5.573
C6 #6 C11 #11 37 37 0 1.404 1.374 0.030 0.350 5.573
C6 #6 H6 #23 37 5 0 1.088 1.084 0.004 0.007 5.306
C7 #7 C8 #8 37 37 0 1.391 1.374 0.017 0.112 5.573
C7 #7 H7 #24 37 5 0 1.088 1.084 0.004 0.005 5.306
C8 #8 C9 #9 37 37 0 1.395 1.374 0.021 0.171 5.573
C8 #8 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #9 C10 #10 37 37 0 1.413 1.374 0.039 0.577 5.573
C9 #9 H9 #26 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #10 C11 #11 37 37 0 1.411 1.374 0.037 0.513 5.573
C10 #10 C13 #13 37 63 0 1.432 1.372 0.060 1.407 6.095
C12 #12 C13 #13 64 63 0 1.404 1.377 0.027 0.356 7.118
C14 #14 N15 #15 1 81 0 1.469 1.441 0.028 0.234 4.512
C14 #14 H141 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #14 H142 #28 1 5 0 1.096 1.093 0.003 0.003 4.766
N15 #15 C16 #16 81 80 0 1.344 1.335 0.009 0.047 8.237
N15 #15 C19 #19 81 78 0 1.390 1.381 0.009 0.027 5.046
C16 #16 N17 #17 80 81 0 1.336 1.335 0.001 0.001 8.237
C16 #16 H16 #29 80 5 0 1.085 1.076 0.009 0.029 5.633
N17 #17 C18 #18 81 78 0 1.374 1.381 -0.007 0.019 5.046
N17 #17 H17 #30 81 36 0 1.018 1.016 0.002 0.002 6.980
C18 #18 C19 #19 78 78 0 1.366 1.374 -0.008 0.023 5.573
C18 #18 H18 #31 78 5 0 1.076 1.080 -0.004 0.007 5.506
C19 #19 H19 #32 78 5 0 1.077 1.080 -0.003 0.004 5.506
TOTAL BOND STRAIN ENERGY = 6.3150
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C13 63 44 63 0 93.130 88.495 4.635 0.894 1.962
S1 C2 #2 C3 44 63 64 0 111.838 108.480 3.358 0.206 0.853
S1 C2 #2 H2 44 63 5 0 120.232 126.141 -5.909 0.313 0.393
C3 C2 #2 H2 64 63 5 0 127.929 131.721 -3.792 0.187 0.577
C2 C3 #3 C12 63 64 64 0 113.403 108.239 5.164 0.488 0.866
C2 C3 #3 H3 63 64 5 0 121.364 126.170 -4.806 0.262 0.501
C12 C3 #3 H3 64 64 5 0 125.227 127.405 -2.178 0.058 0.546
C5 C4 #4 C12 37 37 64 0 118.996 112.567 6.429 0.366 0.423
C5 C4 #4 C14 37 37 1 0 117.895 120.419 -2.524 0.114 0.803
C12 C4 #4 C14 64 37 1 0 123.088 124.073 -0.985 0.018 0.821
C4 C5 #5 C11 37 37 37 0 122.124 119.977 2.147 0.067 0.669
C4 C5 #5 H5 37 37 5 0 119.060 120.571 -1.511 0.028 0.563
C11 C5 #5 H5 37 37 5 0 118.815 120.571 -1.756 0.039 0.563
C7 C6 #6 C11 37 37 37 0 120.844 119.977 0.867 0.011 0.669
C7 C6 #6 H6 37 37 5 0 118.321 120.571 -2.250 0.063 0.563
C11 C6 #6 H6 37 37 5 0 120.835 120.571 0.264 0.001 0.563
C6 C7 #7 C8 37 37 37 0 120.075 119.977 0.098 0.000 0.669
C6 C7 #7 H7 37 37 5 0 120.089 120.571 -0.482 0.003 0.563
C8 C7 #7 H7 37 37 5 0 119.835 120.571 -0.736 0.007 0.563
C7 C8 #8 C9 37 37 37 0 119.997 119.977 0.020 0.000 0.669
C7 C8 #8 H8 37 37 5 0 120.056 120.571 -0.515 0.003 0.563
C9 C8 #8 H8 37 37 5 0 119.947 120.571 -0.624 0.005 0.563
C8 C9 #9 C10 37 37 37 0 120.586 119.977 0.609 0.005 0.669
C8 C9 #9 H9 37 37 5 0 118.092 120.571 -2.479 0.077 0.563
C10 C9 #9 H9 37 37 5 0 121.321 120.571 0.750 0.007 0.563
C9 C10 #10 C11 37 37 37 0 119.250 119.977 -0.727 0.008 0.669
C9 C10 #10 C13 37 37 63 0 122.185 111.243 10.942 1.159 0.478
C11 C10 #10 C13 37 37 63 0 118.565 111.243 7.322 0.533 0.478
C5 C11 #11 C6 37 37 37 0 120.997 119.977 1.020 0.015 0.669
C5 C11 #11 C10 37 37 37 0 119.755 119.977 -0.222 0.001 0.669
C6 C11 #11 C10 37 37 37 0 119.248 119.977 -0.729 0.008 0.669
C3 C12 #12 C4 64 64 37 0 130.177 136.087 -5.910 0.681 0.854
C3 C12 #12 C13 64 64 63 0 110.981 108.239 2.742 0.140 0.866
C4 C12 #12 C13 37 64 63 0 118.842 117.966 0.876 0.015 0.906
S1 C13 #13 C10 44 63 37 0 127.639 133.930 -6.291 0.692 0.764
S1 C13 #13 C12 44 63 64 0 110.646 108.480 2.166 0.086 0.853
C10 C13 #13 C12 37 63 64 0 121.715 122.881 -1.166 0.020 0.679
C4 C14 #14 N15 37 1 81 0 108.997 107.040 1.957 0.097 1.176
C4 C14 #14 H141 37 1 5 0 112.520 109.491 3.029 0.123 0.627
C4 C14 #14 H142 37 1 5 0 110.026 109.491 0.535 0.004 0.627
N15 C14 #14 H141 81 1 5 0 107.744 107.870 -0.126 0.000 0.721
N15 C14 #14 H142 81 1 5 0 109.778 107.870 1.908 0.057 0.721
H141 C14 #14 H142 5 1 5 0 107.725 108.836 -1.111 0.014 0.516
C14 N15 #15 C16 1 81 80 0 124.787 126.324 -1.537 0.047 0.895
C14 N15 #15 C19 1 81 78 0 125.948 126.535 -0.587 0.007 0.879
C16 N15 #15 C19 80 81 78 0 109.261 110.556 -1.295 0.036 0.957
N15 C16 #16 N17 81 80 81 0 106.953 108.609 -1.656 0.073 1.205
N15 C16 #16 H16 81 80 5 0 127.048 125.682 1.366 0.026 0.651
N17 C16 #16 H16 81 80 5 0 126.000 125.682 0.318 0.001 0.651
C16 N17 #17 C18 80 81 78 0 110.672 110.556 0.116 0.000 0.957
C16 N17 #17 H17 80 81 36 0 123.854 124.787 -0.933 0.011 0.575
C18 N17 #17 H17 78 81 36 0 125.471 124.658 0.813 0.008 0.578
N17 C18 #18 C19 81 78 78 0 106.273 105.130 1.143 0.037 1.302
N17 C18 #18 H18 81 78 5 0 119.064 109.881 9.183 0.938 0.542
C19 C18 #18 H18 78 78 5 0 134.663 128.000 6.663 0.507 0.546
N15 C19 #19 C18 81 78 78 0 106.840 105.130 1.710 0.082 1.302
N15 C19 #19 H19 81 78 5 0 119.431 109.881 9.550 1.011 0.542
C18 C19 #19 H19 78 78 5 0 133.729 128.000 5.729 0.377 0.546
TOTAL ANGLE STRAIN ENERGY = 10.0379
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C13 63 44 63 0 93.130 4.635 -0.021 -0.146 0.591
C13 S1 #1 C2 63 44 63 0 93.130 4.635 0.018 0.127 0.591
S1 C2 #2 C3 44 63 64 0 111.838 3.358 -0.021 -0.104 0.581
C3 C2 #2 S1 64 63 44 0 111.838 3.358 -0.004 -0.016 0.426
S1 C2 #2 H2 44 63 5 0 120.232 -5.909 -0.021 0.140 0.446
H2 C2 #2 S1 5 63 44 0 120.232 -5.909 0.003 0.001 -0.015
C3 C2 #2 H2 64 63 5 0 127.929 -3.792 -0.004 0.015 0.370
H2 C2 #2 C3 5 63 64 0 127.929 -3.792 0.003 -0.001 0.055
C2 C3 #3 C12 63 64 64 0 113.403 5.164 -0.004 -0.012 0.206
C12 C3 #3 C2 64 64 63 0 113.403 5.164 0.025 0.010 0.030
C2 C3 #3 H3 63 64 5 0 121.364 -4.806 -0.004 0.018 0.345
H3 C3 #3 C2 5 64 63 0 121.364 -4.806 0.003 -0.003 0.086
C12 C3 #3 H3 64 64 5 0 125.227 -2.178 0.025 -0.051 0.369
H3 C3 #3 C12 5 64 64 0 125.227 -2.178 0.003 -0.001 0.085
C5 C4 #4 C12 37 37 64 0 118.996 6.429 0.038 -0.141 -0.229
C12 C4 #4 C5 64 37 37 0 118.996 6.429 0.047 -0.174 -0.229
C5 C4 #4 C14 37 37 1 0 117.895 -2.524 0.038 -0.075 0.311
C14 C4 #4 C5 1 37 37 0 117.895 -2.524 0.025 -0.077 0.485
C12 C4 #4 C14 64 37 1 0 123.088 -0.985 0.047 -0.035 0.300
C14 C4 #4 C12 1 37 64 0 123.088 -0.985 0.025 -0.019 0.300
C4 C5 #5 C11 37 37 37 0 122.124 2.147 0.038 -0.084 -0.411
C11 C5 #5 C4 37 37 37 0 122.124 2.147 0.020 -0.044 -0.411
C4 C5 #5 H5 37 37 5 0 119.060 -1.511 0.038 -0.036 0.250
H5 C5 #5 C4 5 37 37 0 119.060 -1.511 0.007 -0.007 0.279
C11 C5 #5 H5 37 37 5 0 118.815 -1.756 0.020 -0.022 0.250
H5 C5 #5 C11 5 37 37 0 118.815 -1.756 0.007 -0.008 0.279
C7 C6 #6 C11 37 37 37 0 120.844 0.867 0.022 -0.020 -0.411
C11 C6 #6 C7 37 37 37 0 120.844 0.867 0.030 -0.027 -0.411
C7 C6 #6 H6 37 37 5 0 118.321 -2.250 0.022 -0.031 0.250
H6 C6 #6 C7 5 37 37 0 118.321 -2.250 0.004 -0.007 0.279
C11 C6 #6 H6 37 37 5 0 120.835 0.264 0.030 0.005 0.250
H6 C6 #6 C11 5 37 37 0 120.835 0.264 0.004 0.001 0.279
C6 C7 #7 C8 37 37 37 0 120.075 0.098 0.022 -0.002 -0.411
C8 C7 #7 C6 37 37 37 0 120.075 0.098 0.017 -0.002 -0.411
C6 C7 #7 H7 37 37 5 0 120.089 -0.482 0.022 -0.007 0.250
H7 C7 #7 C6 5 37 37 0 120.089 -0.482 0.004 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 119.835 -0.736 0.017 -0.008 0.250
H7 C7 #7 C8 5 37 37 0 119.835 -0.736 0.004 -0.002 0.279
C7 C8 #8 C9 37 37 37 0 119.997 0.020 0.017 0.000 -0.411
C9 C8 #8 C7 37 37 37 0 119.997 0.020 0.021 0.000 -0.411
C7 C8 #8 H8 37 37 5 0 120.056 -0.515 0.017 -0.005 0.250
H8 C8 #8 C7 5 37 37 0 120.056 -0.515 0.004 -0.001 0.279
C9 C8 #8 H8 37 37 5 0 119.947 -0.624 0.021 -0.008 0.250
H8 C8 #8 C9 5 37 37 0 119.947 -0.624 0.004 -0.002 0.279
C8 C9 #9 C10 37 37 37 0 120.586 0.609 0.021 -0.013 -0.411
C10 C9 #9 C8 37 37 37 0 120.586 0.609 0.039 -0.025 -0.411
C8 C9 #9 H9 37 37 5 0 118.092 -2.479 0.021 -0.033 0.250
H9 C9 #9 C8 5 37 37 0 118.092 -2.479 0.004 -0.006 0.279
C10 C9 #9 H9 37 37 5 0 121.321 0.750 0.039 0.019 0.250
H9 C9 #9 C10 5 37 37 0 121.321 0.750 0.004 0.002 0.279
C9 C10 #10 C11 37 37 37 0 119.250 -0.727 0.039 0.030 -0.411
C11 C10 #10 C9 37 37 37 0 119.250 -0.727 0.037 0.028 -0.411
C9 C10 #10 C13 37 37 63 0 122.185 10.942 0.039 -0.188 -0.173
C13 C10 #10 C9 63 37 37 0 122.185 10.942 0.060 -0.355 -0.215
C11 C10 #10 C13 37 37 63 0 118.565 7.322 0.037 -0.118 -0.173
C13 C10 #10 C11 63 37 37 0 118.565 7.322 0.060 -0.238 -0.215
C5 C11 #11 C6 37 37 37 0 120.997 1.020 0.020 -0.021 -0.411
C6 C11 #11 C5 37 37 37 0 120.997 1.020 0.030 -0.032 -0.411
C5 C11 #11 C10 37 37 37 0 119.755 -0.222 0.020 0.005 -0.411
C10 C11 #11 C5 37 37 37 0 119.755 -0.222 0.037 0.009 -0.411
C6 C11 #11 C10 37 37 37 0 119.248 -0.729 0.030 0.023 -0.411
C10 C11 #11 C6 37 37 37 0 119.248 -0.729 0.037 0.028 -0.411
C3 C12 #12 C4 64 64 37 0 130.177 -5.910 0.025 -0.142 0.377
C4 C12 #12 C3 37 64 64 0 130.177 -5.910 0.047 -0.194 0.277
C3 C12 #12 C13 64 64 63 0 110.981 2.742 0.025 0.005 0.030
C13 C12 #12 C3 63 64 64 0 110.981 2.742 0.027 0.038 0.206
C4 C12 #12 C13 37 64 63 0 118.842 0.876 0.047 0.006 0.059
C13 C12 #12 C4 63 64 37 0 118.842 0.876 0.027 0.018 0.299
S1 C13 #13 C10 44 63 37 0 127.639 -6.291 0.018 -0.146 0.500
C10 C13 #13 S1 37 63 44 0 127.639 -6.291 0.060 -0.285 0.300
S1 C13 #13 C12 44 63 64 0 110.646 2.166 0.018 0.058 0.581
C12 C13 #13 S1 64 63 44 0 110.646 2.166 0.027 0.063 0.426
C10 C13 #13 C12 37 63 64 0 121.715 -1.166 0.060 0.008 -0.045
C12 C13 #13 C10 64 63 37 0 121.715 -1.166 0.027 -0.039 0.497
C4 C14 #14 N15 37 1 81 0 108.997 1.957 0.025 0.037 0.300
N15 C14 #14 C4 81 1 37 0 108.997 1.957 0.028 0.041 0.300
C4 C14 #14 H141 37 1 5 0 112.520 3.029 0.025 0.055 0.287
H141 C14 #14 C4 5 1 37 0 112.520 3.029 0.001 0.000 0.074
C4 C14 #14 H142 37 1 5 0 110.026 0.535 0.025 0.010 0.287
H142 C14 #14 C4 5 1 37 0 110.026 0.535 0.003 0.000 0.074
N15 C14 #14 H141 81 1 5 0 107.744 -0.126 0.028 -0.003 0.300
H141 C14 #14 N15 5 1 81 0 107.744 -0.126 0.001 0.000 0.100
N15 C14 #14 H142 81 1 5 0 109.778 1.908 0.028 0.040 0.300
H142 C14 #14 N15 5 1 81 0 109.778 1.908 0.003 0.001 0.100
H141 C14 #14 H142 5 1 5 0 107.725 -1.111 0.001 0.000 0.115
H142 C14 #14 H141 5 1 5 0 107.725 -1.111 0.003 -0.001 0.115
C14 N15 #15 C16 1 81 80 0 124.787 -1.537 0.028 -0.032 0.300
C16 N15 #15 C14 80 81 1 0 124.787 -1.537 0.009 -0.010 0.300
C14 N15 #15 C19 1 81 78 0 125.948 -0.587 0.028 -0.012 0.300
C19 N15 #15 C14 78 81 1 0 125.948 -0.587 0.009 -0.004 0.300
C16 N15 #15 C19 80 81 78 0 109.261 -1.295 0.009 -0.012 0.419
C19 N15 #15 C16 78 81 80 0 109.261 -1.295 0.009 -0.010 0.366
N15 C16 #16 N17 81 80 81 0 106.953 -1.656 0.009 -0.027 0.732
N17 C16 #16 N15 81 80 81 0 106.953 -1.656 0.001 -0.005 0.732
N15 C16 #16 H16 81 80 5 0 127.048 1.366 0.009 0.021 0.691
H16 C16 #16 N15 5 80 81 0 127.048 1.366 0.009 -0.003 -0.101
N17 C16 #16 H16 81 80 5 0 126.000 0.318 0.001 0.001 0.691
H16 C16 #16 N17 5 80 81 0 126.000 0.318 0.009 -0.001 -0.101
C16 N17 #17 C18 80 81 78 0 110.672 0.116 0.001 0.000 0.419
C18 N17 #17 C16 78 81 80 0 110.672 0.116 -0.007 -0.001 0.366
C16 N17 #17 H17 80 81 36 0 123.854 -0.933 0.001 -0.001 0.422
H17 N17 #17 C16 36 81 80 0 123.854 -0.933 0.002 0.000 0.018
C18 N17 #17 H17 78 81 36 0 125.471 0.813 -0.007 -0.005 0.368
H17 N17 #17 C18 36 81 78 0 125.471 0.813 0.002 0.000 0.021
N17 C18 #18 C19 81 78 78 0 106.273 1.143 -0.007 -0.007 0.314
C19 C18 #18 N17 78 78 81 0 106.273 1.143 -0.008 0.009 -0.398
N17 C18 #18 H18 81 78 5 0 119.064 9.183 -0.007 -0.042 0.250
H18 C18 #18 N17 5 78 81 0 119.064 9.183 -0.004 -0.008 0.083
C19 C18 #18 H18 78 78 5 0 134.663 6.663 -0.008 -0.032 0.250
H18 C18 #18 C19 5 78 78 0 134.663 6.663 -0.004 -0.019 0.279
N15 C19 #19 C18 81 78 78 0 106.840 1.710 0.009 0.012 0.314
C18 C19 #19 N15 78 78 81 0 106.840 1.710 -0.008 0.013 -0.398
N15 C19 #19 H19 81 78 5 0 119.431 9.550 0.009 0.053 0.250
H19 C19 #19 N15 5 78 81 0 119.431 9.550 -0.003 -0.006 0.083
C18 C19 #19 H19 78 78 5 0 133.729 5.729 -0.008 -0.027 0.250
H19 C19 #19 C18 5 78 78 0 133.729 5.729 -0.003 -0.012 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.3460
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 C3 H2 #20 44 63 64 5 0.279 0.000 0.014
S1 C2 H2 C3 #3 44 63 5 64 -0.299 0.000 0.014
C3 C2 H2 S1 #1 64 63 5 44 0.328 0.000 0.014
C2 C3 C12 H3 #21 63 64 64 5 0.697 0.000 0.006
C2 C3 H3 C12 #12 63 64 5 64 -0.749 0.000 0.006
C12 C3 H3 C2 #2 64 64 5 63 0.783 0.000 0.006
C5 C4 C12 C14 #14 37 37 64 1 1.414 0.002 0.035
C5 C4 C14 C12 #12 37 37 1 64 -1.399 0.002 0.035
C12 C4 C14 C5 #5 64 37 1 37 1.476 0.002 0.035
C4 C5 C11 H5 #22 37 37 37 5 -0.104 0.000 0.015
C4 C5 H5 C11 #11 37 37 5 37 0.101 0.000 0.015
C11 C5 H5 C4 #4 37 37 5 37 -0.101 0.000 0.015
C7 C6 C11 H6 #23 37 37 37 5 -0.258 0.000 0.015
C7 C6 H6 C11 #11 37 37 5 37 0.251 0.000 0.015
C11 C6 H6 C7 #7 37 37 5 37 -0.258 0.000 0.015
C6 C7 C8 H7 #24 37 37 37 5 0.234 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 -0.234 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.234 0.000 0.015
C7 C8 C9 H8 #25 37 37 37 5 0.259 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 -0.259 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 0.259 0.000 0.015
C8 C9 C10 H9 #26 37 37 37 5 0.257 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 -0.250 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 0.259 0.000 0.015
C9 C10 C11 C13 #13 37 37 37 63 0.062 0.000 0.035
C9 C10 C13 C11 #11 37 37 63 37 -0.064 0.000 0.035
C11 C10 C13 C9 #9 37 37 63 37 0.062 0.000 0.035
C5 C11 C6 C10 #10 37 37 37 37 0.103 0.000 0.035
C5 C11 C10 C6 #6 37 37 37 37 -0.101 0.000 0.035
C6 C11 C10 C5 #5 37 37 37 37 0.101 0.000 0.035
C3 C12 C4 C13 #13 64 64 37 63 0.232 0.000 -0.011
C3 C12 C13 C4 #4 64 64 63 37 -0.189 0.000 -0.011
C4 C12 C13 C3 #3 37 64 63 64 0.202 0.000 -0.011
S1 C13 C10 C12 #12 44 63 37 64 -0.207 0.000 0.050
S1 C13 C12 C10 #10 44 63 64 37 0.175 0.000 0.050
C10 C13 C12 S1 #1 37 63 64 44 -0.193 0.000 0.050
C14 N15 C16 C19 #19 1 81 80 78 -0.659 0.000 0.025
C14 N15 C19 C16 #16 1 81 78 80 0.669 0.000 0.025
C16 N15 C19 C14 #14 80 81 78 1 -0.573 0.000 0.025
N15 C16 N17 H16 #29 81 80 81 5 -0.116 0.000 0.057
N15 C16 H16 N17 #17 81 80 5 81 0.139 0.000 0.057
N17 C16 H16 N15 #15 81 80 5 81 -0.137 0.000 0.057
C16 N17 C18 H17 #30 80 81 78 36 -0.449 0.000 0.016
C16 N17 H17 C18 #18 80 81 36 78 0.505 0.000 0.016
C18 N17 H17 C16 #16 78 81 36 80 -0.515 0.000 0.016
N17 C18 C19 H18 #31 81 78 78 5 0.000 0.000 0.046
N17 C18 H18 C19 #19 81 78 5 78 -0.058 0.000 0.046
C19 C18 H18 N17 #17 78 78 5 81 0.072 0.000 0.046
N15 C19 C18 H19 #32 81 78 78 5 0.131 0.000 0.046
N15 C19 H19 C18 #18 81 78 5 78 -0.144 0.000 0.046
C18 C19 H19 N15 #15 78 78 5 81 0.173 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0065
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 C3 #3 C12 44 63 64 64 0 -0.226 0.000 0.000 7.000 0.000
S1 C2 #2 C3 #3 H3 44 63 64 5 0 -179.410 0.001 0.000 7.000 0.000
S1 C13 #13 C10 #10 C9 44 63 37 37 0 -0.294 0.000 0.000 7.000 0.000
S1 C13 #13 C10 #10 C11 44 63 37 37 0 179.778 0.000 0.000 7.000 0.000
S1 C13 #13 C12 #12 C3 44 63 64 64 0 0.451 0.000 0.000 7.000 0.000
S1 C13 #13 C12 #12 C4 44 63 64 37 0 -179.333 0.001 0.000 7.000 0.000
C2 S1 #1 C13 #13 C10 63 44 63 37 0 179.720 0.000 0.000 7.000 0.000
C2 S1 #1 C13 #13 C12 63 44 63 64 0 -0.501 0.001 0.000 7.000 0.000
C2 C3 #3 C12 #12 C4 63 64 64 37 0 179.599 0.000 0.000 7.000 0.000
C2 C3 #3 C12 #12 C13 63 64 64 63 0 -0.153 0.000 0.000 7.000 0.000
C3 C2 #2 S1 #1 C13 64 63 44 63 0 0.417 0.000 0.000 7.000 0.000
C3 C12 #12 C4 #4 C5 64 64 37 37 0 179.588 0.000 0.000 7.000 0.000
C3 C12 #12 C4 #4 C14 64 64 37 1 0 -2.100 0.009 0.000 7.000 0.000
C3 C12 #12 C13 #13 C10 64 64 63 37 0 -179.755 0.000 0.000 7.000 0.000
C4 C5 #5 C11 #11 C6 37 37 37 37 0 179.941 0.000 0.000 7.000 0.000
C4 C5 #5 C11 #11 C10 37 37 37 37 0 0.059 0.000 0.000 7.000 0.000
C4 C12 #12 C3 #3 H3 37 64 64 5 0 -1.254 0.003 0.000 7.000 0.000
C4 C12 #12 C13 #13 C10 37 64 63 37 0 0.461 0.000 0.000 7.000 0.000
C4 C14 #14 N15 #15 C16 37 1 81 80 0 49.880 0.000 0.000 0.000 0.000
C4 C14 #14 N15 #15 C19 37 1 81 78 0 -130.935 0.000 0.000 0.000 0.000
C5 C4 #4 C12 #12 C13 37 37 64 63 0 -0.677 0.001 0.000 7.000 0.000
C5 C4 #4 C14 #14 N15 37 37 1 81 0 69.903 0.013 0.000 0.000 0.200
C5 C4 #4 C14 #14 H141 37 37 1 5 0 -170.646 0.012 0.000 -0.420 0.391
C5 C4 #4 C14 #14 H142 37 37 1 5 0 -50.519 -0.227 0.000 -0.420 0.391
C5 C11 #11 C6 #6 C7 37 37 37 37 0 -179.793 0.000 0.000 7.000 0.000
C5 C11 #11 C6 #6 H6 37 37 37 5 0 0.507 0.001 0.000 7.000 0.000
C5 C11 #11 C10 #10 C9 37 37 37 37 0 179.785 0.000 0.000 7.000 0.000
C5 C11 #11 C10 #10 C13 37 37 37 63 0 -0.286 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.050 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 -179.751 0.000 0.000 7.000 0.000
C6 C11 #11 C5 #5 H5 37 37 37 5 0 0.060 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C9 37 37 37 37 0 -0.099 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C13 37 37 37 63 0 179.831 0.000 0.000 7.000 0.000
C7 C6 #6 C11 #11 C10 37 37 37 37 0 0.090 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.039 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.670 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 C11 37 37 37 37 0 -0.015 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 179.692 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 0.036 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C13 37 37 37 63 0 -179.891 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 179.680 0.000 0.000 7.000 0.000
C9 C10 #10 C13 #13 C12 37 37 63 64 0 179.949 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 179.741 0.000 0.000 7.000 0.000
C10 C11 #11 C5 #5 H5 37 37 37 5 0 -179.822 0.000 0.000 7.000 0.000
C10 C11 #11 C6 #6 H6 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000
C11 C5 #5 C4 #4 C12 37 37 37 64 0 0.429 0.000 0.000 7.000 0.000
C11 C5 #5 C4 #4 C14 37 37 37 1 0 -177.971 0.009 0.000 7.000 0.000
C11 C6 #6 C7 #7 H7 37 37 37 5 0 -179.745 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 179.735 0.000 0.000 7.000 0.000
C11 C10 #10 C13 #13 C12 37 37 63 64 0 0.022 0.000 0.000 7.000 0.000
C12 C3 #3 C2 #2 H2 64 64 63 5 0 179.420 0.001 0.000 7.000 0.000
C12 C4 #4 C5 #5 H5 64 37 37 5 0 -179.690 0.000 0.000 7.000 0.000
C12 C4 #4 C14 #14 N15 64 37 1 81 0 -108.426 0.182 0.000 0.000 0.200
C12 C4 #4 C14 #14 H141 64 37 1 5 0 11.025 0.184 0.000 0.000 0.200
C12 C4 #4 C14 #14 H142 64 37 1 5 0 131.151 0.183 0.000 0.000 0.200
C13 S1 #1 C2 #2 H2 63 44 63 5 0 -179.260 0.001 0.000 7.000 0.000
C13 C10 #10 C9 #9 H9 63 37 37 5 0 -0.191 0.000 0.000 7.000 0.000
C13 C12 #12 C3 #3 H3 63 64 64 5 0 178.994 0.002 0.000 7.000 0.000
C13 C12 #12 C4 #4 C14 63 64 37 1 0 177.636 0.012 0.000 7.000 0.000
C14 C4 #4 C5 #5 H5 1 37 37 5 0 1.910 0.008 0.000 7.000 0.000
C14 N15 #15 C16 #16 N17 1 81 80 81 0 179.613 0.000 0.000 4.000 0.000
C14 N15 #15 C16 #16 H16 1 81 80 5 0 -0.532 0.000 0.000 4.000 0.000
C14 N15 #15 C19 #19 C18 1 81 78 78 0 -179.695 0.000 0.000 4.000 0.000
C14 N15 #15 C19 #19 H19 1 81 78 5 0 0.456 0.000 0.000 4.000 0.000
N15 C16 #16 N17 #17 C18 81 80 81 78 0 -0.103 0.000 0.000 4.000 0.000
N15 C16 #16 N17 #17 H17 81 80 81 36 0 179.357 0.001 0.000 4.000 0.000
N15 C19 #19 C18 #18 N17 81 78 78 81 0 0.327 0.000 0.000 7.000 0.000
N15 C19 #19 C18 #18 H18 81 78 78 5 0 -179.747 0.000 0.000 7.000 0.000
C16 N15 #15 C14 #14 H141 80 81 1 5 0 -72.496 0.000 0.000 0.000 0.000
C16 N15 #15 C14 #14 H142 80 81 1 5 0 170.455 0.000 0.000 0.000 0.000
C16 N15 #15 C19 #19 C18 80 81 78 78 0 -0.403 0.000 0.000 4.000 0.000
C16 N15 #15 C19 #19 H19 80 81 78 5 0 179.747 0.000 0.000 4.000 0.000
C16 N17 #17 C18 #18 C19 80 81 78 78 0 -0.147 0.000 0.000 4.000 0.000
C16 N17 #17 C18 #18 H18 80 81 78 5 0 179.914 0.000 0.000 4.000 0.000
N17 C16 #16 N15 #15 C19 81 80 81 78 0 0.311 0.000 0.000 4.000 0.000
N17 C18 #18 C19 #19 H19 81 78 78 5 0 -179.854 0.000 0.000 7.000 0.000
C18 N17 #17 C16 #16 H16 78 81 80 5 0 -179.959 0.000 0.000 4.000 0.000
C19 N15 #15 C14 #14 H141 78 81 1 5 0 106.690 0.000 0.000 0.000 0.000
C19 N15 #15 C14 #14 H142 78 81 1 5 0 -10.360 0.000 0.000 0.000 0.000
C19 N15 #15 C16 #16 H16 78 81 80 5 0 -179.834 0.000 0.000 4.000 0.000
C19 C18 #18 N17 #17 H17 78 78 81 36 0 -179.596 0.000 0.000 4.000 0.000
H2 C2 #2 C3 #3 H3 5 63 64 5 0 0.236 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 -0.037 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.021 0.000 0.000 7.000 0.000
H8 C8 #8 C9 #9 H9 5 37 37 5 0 0.032 0.000 0.000 7.000 0.000
H16 C16 #16 N17 #17 H17 5 80 81 36 0 -0.499 0.000 0.000 4.000 0.000
H17 N17 #17 C18 #18 H18 36 81 78 5 0 0.465 0.000 0.000 4.000 0.000
H18 C18 #18 C19 #19 H19 5 78 78 5 0 0.072 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.4056
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
54.945 30.813 66.244 -35.432 23.784 0.348
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 S1 #1 3.945 -0.081 0.377 -0.459 0.716 4.286 0.134
C4 #4 C2 #2 3.739 -0.004 0.282 -0.286 1.038 4.193 0.068
C5 #5 S1 #1 4.513 -0.122 0.069 -0.191 0.873 4.286 0.134
C5 #5 C2 #2 4.769 -0.046 0.013 -0.058 1.137 4.193 0.068
C5 #5 C3 #3 3.836 -0.036 0.206 -0.242 1.442 4.193 0.068
C6 #6 C4 #4 3.739 -0.004 0.282 -0.286 1.415 4.193 0.068
C7 #7 C5 #5 3.712 0.008 0.307 -0.300 1.489 4.193 0.068
C8 #8 S1 #1 4.644 -0.111 0.047 -0.158 0.849 4.286 0.134
C8 #8 C5 #5 4.207 -0.068 0.065 -0.133 1.755 4.193 0.068
C9 #9 S1 #1 3.250 1.798 3.404 -1.606 0.906 4.286 0.134
C9 #9 C2 #2 4.708 -0.048 0.015 -0.063 1.152 4.193 0.068
C9 #9 C3 #3 4.832 -0.043 0.011 -0.053 1.530 4.193 0.068
C9 #9 C4 #4 4.258 -0.067 0.056 -0.123 1.659 4.193 0.068
C9 #9 C5 #5 3.711 0.008 0.308 -0.300 1.490 4.193 0.068
C9 #9 C6 #6 2.788 4.055 5.935 -1.881 1.975 4.193 0.068
C10 #10 C2 #2 3.911 -0.051 0.163 -0.214 0.000 4.193 0.068
C10 #10 C3 #3 3.706 0.011 0.314 -0.303 0.000 4.193 0.068
C10 #10 C4 #4 2.845 3.320 4.974 -1.654 0.000 4.193 0.068
C10 #10 C7 #7 2.810 3.759 5.549 -1.790 0.000 4.193 0.068
C11 #11 S1 #1 4.106 -0.124 0.230 -0.354 0.000 4.286 0.134
C11 #11 C3 #3 4.275 -0.067 0.053 -0.120 0.000 4.193 0.068
C11 #11 C8 #8 2.813 3.717 5.494 -1.777 0.000 4.193 0.068
C12 #12 C6 #6 4.250 -0.067 0.057 -0.124 0.000 4.193 0.068
C12 #12 C9 #9 3.776 -0.018 0.250 -0.268 0.000 4.193 0.068
C12 #12 C11 #11 2.845 3.317 4.970 -1.653 0.000 4.193 0.068
C13 #13 C5 #5 2.788 4.054 5.935 -1.881 -0.527 4.193 0.068
C13 #13 C6 #6 3.729 0.000 0.291 -0.291 -0.395 4.193 0.068
C13 #13 C7 #7 4.242 -0.067 0.058 -0.126 -0.464 4.193 0.068
C13 #13 C8 #8 3.762 -0.013 0.262 -0.275 -0.392 4.193 0.068
C14 #14 C2 #2 4.531 -0.050 0.017 -0.066 -5.243 4.075 0.067
C14 #14 C3 #3 3.187 0.573 1.228 -0.655 -7.589 4.075 0.067
C14 #14 C10 #10 4.354 -0.058 0.028 -0.086 0.000 4.075 0.067
C14 #14 C11 #11 3.809 -0.051 0.156 -0.207 0.000 4.075 0.067
C14 #14 C13 #13 3.847 -0.056 0.137 -0.194 1.681 4.075 0.067
N15 #15 C3 #3 4.059 -0.063 0.049 -0.112 9.262 3.975 0.064
N15 #15 C5 #5 3.052 0.726 1.438 -0.712 9.200 3.975 0.064
N15 #15 C11 #11 4.321 -0.053 0.022 -0.074 0.000 3.975 0.064
N15 #15 C12 #12 3.473 0.031 0.340 -0.309 0.000 3.975 0.064
C16 #16 C3 #3 4.059 -0.066 0.065 -0.131 -7.880 4.055 0.066
C16 #16 C4 #4 2.944 1.545 2.593 -1.047 -7.760 4.055 0.066
C16 #16 C5 #5 3.563 0.021 0.327 -0.306 -8.961 4.055 0.066
C16 #16 C11 #11 4.569 -0.046 0.014 -0.060 0.000 4.055 0.066
C16 #16 C12 #12 3.605 0.001 0.285 -0.284 0.000 4.055 0.066
C16 #16 C13 #13 4.587 -0.046 0.013 -0.059 1.862 4.055 0.066
N17 #17 C4 #4 4.154 -0.060 0.036 -0.096 7.934 3.975 0.064
N17 #17 C5 #5 4.527 -0.043 0.012 -0.055 7.617 3.975 0.064
N17 #17 C14 #14 3.576 -0.053 0.156 -0.210 -31.615 3.819 0.068
C18 #18 C4 #4 4.509 -0.058 0.026 -0.084 -2.091 4.193 0.068
C18 #18 C5 #5 4.739 -0.047 0.014 -0.061 -2.080 4.193 0.068
C18 #18 C14 #14 3.639 -0.006 0.272 -0.278 8.877 4.075 0.067
C19 #19 C4 #4 3.622 0.059 0.411 -0.351 -1.946 4.193 0.068
C19 #19 C5 #5 3.921 -0.052 0.158 -0.210 -2.509 4.193 0.068
C19 #19 C12 #12 4.809 -0.044 0.011 -0.055 0.000 4.193 0.068
H2 #20 C12 #12 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025
H2 #20 C13 #13 3.546 -0.019 0.057 -0.076 0.416 3.793 0.025
H3 #21 S1 #1 3.582 -0.021 0.141 -0.163 -0.823 3.929 0.044
H3 #21 C4 #4 2.995 0.181 0.409 -0.227 -1.760 3.793 0.025
H3 #21 C13 #13 3.381 -0.001 0.103 -0.104 0.436 3.793 0.025
H3 #21 C14 #14 3.042 0.052 0.219 -0.168 10.592 3.599 0.028
H3 #21 H2 #20 2.603 0.008 0.110 -0.102 2.113 2.970 0.022
H5 #22 C6 #6 2.654 0.872 1.364 -0.493 -2.072 3.793 0.025
H5 #22 C7 #7 4.046 -0.022 0.011 -0.032 -1.824 3.793 0.025
H5 #22 C10 #10 3.408 -0.006 0.093 -0.099 0.000 3.793 0.025
H5 #22 C12 #12 3.432 -0.009 0.086 -0.094 0.000 3.793 0.025
H5 #22 C13 #13 3.879 -0.024 0.018 -0.042 0.507 3.793 0.025
H5 #22 C14 #14 2.676 0.488 0.870 -0.382 9.009 3.599 0.028
H5 #22 N15 #15 2.975 0.017 0.177 -0.159 -12.582 3.409 0.033
H5 #22 C16 #16 3.695 -0.027 0.018 -0.045 8.645 3.563 0.029
H5 #22 C19 #19 3.462 -0.012 0.077 -0.089 2.837 3.793 0.025
H6 #23 C5 #5 2.693 0.744 1.194 -0.450 -2.043 3.793 0.025
H6 #23 C8 #8 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H6 #23 C9 #9 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #23 C10 #10 3.424 -0.008 0.088 -0.096 0.000 3.793 0.025
H6 #23 H5 #22 2.448 0.073 0.224 -0.152 2.991 2.970 0.022
H7 #24 C9 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H7 #24 C10 #10 3.898 -0.024 0.017 -0.041 0.000 3.793 0.025
H7 #24 C11 #11 3.419 -0.007 0.090 -0.097 0.000 3.793 0.025
H7 #24 H6 #23 2.458 0.067 0.215 -0.148 2.235 2.970 0.022
H8 #25 C6 #6 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #25 C10 #10 3.424 -0.008 0.088 -0.096 0.000 3.793 0.025
H8 #25 C11 #11 3.901 -0.024 0.017 -0.041 0.000 3.793 0.025
H8 #25 H7 #24 2.477 0.056 0.196 -0.140 2.218 2.970 0.022
H9 #26 S1 #1 2.872 0.959 1.635 -0.676 -1.364 3.929 0.044
H9 #26 C6 #6 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H9 #26 C7 #7 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025
H9 #26 C11 #11 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025
H9 #26 C13 #13 2.756 0.568 0.956 -0.387 0.533 3.793 0.025
H9 #26 H8 #25 2.450 0.071 0.222 -0.151 2.241 2.970 0.022
H141 #27 C3 #3 2.792 0.486 0.842 -0.357 0.000 3.793 0.025
H141 #27 C5 #5 3.432 -0.009 0.086 -0.094 0.000 3.793 0.025
H141 #27 C12 #12 2.723 0.655 1.074 -0.419 0.000 3.793 0.025
H141 #27 C16 #16 2.865 0.156 0.393 -0.237 0.000 3.563 0.029
H141 #27 C19 #19 3.143 0.074 0.241 -0.167 0.000 3.793 0.025
H141 #27 H3 #21 2.309 0.202 0.423 -0.220 0.000 2.970 0.022
H142 #28 C3 #3 4.024 -0.022 0.011 -0.033 0.000 3.793 0.025
H142 #28 C5 #5 2.733 0.627 1.036 -0.409 0.000 3.793 0.025
H142 #28 C12 #12 3.348 0.005 0.115 -0.111 0.000 3.793 0.025
H142 #28 C16 #16 3.364 -0.024 0.059 -0.084 0.000 3.563 0.029
H142 #28 C18 #18 3.965 -0.023 0.014 -0.037 0.000 3.793 0.025
H142 #28 C19 #19 2.664 0.838 1.319 -0.481 0.000 3.793 0.025
H142 #28 H5 #22 2.582 0.014 0.121 -0.107 0.000 2.970 0.022
H16 #29 C3 #3 3.412 -0.006 0.092 -0.098 -2.158 3.793 0.025
H16 #29 C4 #4 2.891 0.308 0.594 -0.286 -2.431 3.793 0.025
H16 #29 C5 #5 3.651 -0.023 0.040 -0.063 -2.019 3.793 0.025
H16 #29 C12 #12 3.111 0.092 0.270 -0.178 0.000 3.793 0.025
H16 #29 C13 #13 3.973 -0.023 0.013 -0.036 0.495 3.793 0.025
H16 #29 C14 #14 2.856 0.192 0.444 -0.252 8.454 3.599 0.028
H16 #29 C18 #18 3.275 0.022 0.150 -0.128 2.247 3.793 0.025
H16 #29 C19 #19 3.282 0.020 0.146 -0.126 2.242 3.793 0.025
H16 #29 H141 #27 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022
H17 #30 N15 #15 3.132 -0.036 0.038 -0.074 -26.910 3.146 0.036
H17 #30 C19 #19 3.177 -0.024 0.075 -0.098 6.947 3.403 0.031
H17 #30 H16 #29 2.541 -0.010 0.069 -0.078 6.488 2.792 0.021
H18 #31 N15 #15 3.281 -0.031 0.053 -0.084 -8.567 3.409 0.033
H18 #31 C16 #16 3.226 -0.010 0.099 -0.110 7.412 3.563 0.029
H18 #31 H17 #30 2.490 -0.001 0.088 -0.089 6.620 2.792 0.021
H19 #32 C4 #4 3.976 -0.023 0.013 -0.036 -1.775 3.793 0.025
H19 #32 C14 #14 2.792 0.272 0.563 -0.291 8.642 3.599 0.028
H19 #32 C16 #16 3.233 -0.011 0.097 -0.109 7.397 3.563 0.029
H19 #32 N17 #17 3.260 -0.030 0.058 -0.088 -7.901 3.409 0.033
H19 #32 H142 #28 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H19 #32 H18 #31 2.867 -0.021 0.034 -0.054 1.921 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-PHENYL-FUROXAN 981051410
New Structure Name/Conformational Index: DICPUA
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C5B C2 #2 C5B C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
N1 #9 N5AX N2 #10 N5A O1 #11 OFUR O2 #12 OXN
H2 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC H8 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 64 C2 #2 64 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
N1 #9 82 N2 #10 65 O1 #11 59 O2 #12 32
H2 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5 H8 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 O1 #11 0.000 O2 #12 0.000
H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.136 C2 #2 0.139 C3 #3 0.054 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
N1 #9 0.953 N2 #10 -0.410 O1 #11 -0.117 O2 #12 -0.633
H2 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150
H7 #17 0.150 H8 #18 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.00858
Bond Stretching 1.53601
Angle Bending 2.82795
Out-of-Plane Bending 0.00381
Stretch-Bend 0.20011
Bond Torsion
Rotatable Bonds 1.90660
Ring Bonds 0.01720
Total Torsion 1.92381
Nonbonded
vdW Repulsion 32.91745
vdW Attraction -16.11013
Net vdW 16.80732
Electrostatic 15.70957
RMS gradient = 3.97E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 64 64 0 1.412 1.418 -0.006 0.012 4.313
C1 #1 C3 #3 64 37 1 1.452 1.432 0.020 0.148 5.265
C1 #1 N1 #9 64 82 0 1.344 1.346 -0.002 0.001 6.794
C2 #2 N2 #10 64 65 0 1.332 1.335 -0.003 0.007 8.258
C2 #2 H2 #13 64 5 0 1.082 1.080 0.002 0.001 5.506
C3 #3 C4 #4 37 37 0 1.402 1.374 0.028 0.290 5.573
C3 #3 C8 #8 37 37 0 1.404 1.374 0.030 0.330 5.573
C4 #4 C5 #5 37 37 0 1.398 1.374 0.024 0.219 5.573
C4 #4 H4 #14 37 5 0 1.089 1.084 0.005 0.008 5.306
C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.130 5.573
C5 #5 H5 #15 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #6 C7 #7 37 37 0 1.392 1.374 0.018 0.127 5.573
C6 #6 H6 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #7 C8 #8 37 37 0 1.398 1.374 0.024 0.214 5.573
C7 #7 H7 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #8 H8 #18 37 5 0 1.088 1.084 0.004 0.005 5.306
N1 #9 O1 #11 82 59 0 1.439 1.431 0.008 0.019 3.855
N1 #9 O2 #12 82 32 0 1.253 1.252 0.001 0.001 8.594
N2 #10 O1 #11 65 59 0 1.393 1.388 0.005 0.009 4.756
TOTAL BOND STRAIN ENERGY = 1.5360
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 130.433 128.673 1.760 0.052 0.772
C2 C1 #1 N1 64 64 82 0 105.561 108.553 -2.992 0.242 1.210
C3 C1 #1 N1 37 64 82 1 124.002 119.086 4.916 0.512 1.000
C1 C2 #2 N2 64 64 65 0 112.824 113.570 -0.746 0.011 0.916
C1 C2 #2 H2 64 64 5 0 128.848 127.405 1.443 0.025 0.546
N2 C2 #2 H2 65 64 5 0 118.327 118.412 -0.085 0.000 0.664
C1 C3 #3 C4 64 37 37 1 121.727 118.973 2.754 0.149 0.912
C1 C3 #3 C8 64 37 37 1 119.715 118.973 0.742 0.011 0.912
C4 C3 #3 C8 37 37 37 0 118.550 119.977 -1.427 0.030 0.669
C3 C4 #4 C5 37 37 37 0 120.642 119.977 0.665 0.006 0.669
C3 C4 #4 H4 37 37 5 0 121.474 120.571 0.903 0.010 0.563
C5 C4 #4 H4 37 37 5 0 117.884 120.571 -2.687 0.091 0.563
C4 C5 #5 C6 37 37 37 0 120.192 119.977 0.215 0.001 0.669
C4 C5 #5 H5 37 37 5 0 119.824 120.571 -0.747 0.007 0.563
C6 C5 #5 H5 37 37 5 0 119.984 120.571 -0.587 0.004 0.563
C5 C6 #6 C7 37 37 37 0 119.811 119.977 -0.166 0.000 0.669
C5 C6 #6 H6 37 37 5 0 120.047 120.571 -0.524 0.003 0.563
C7 C6 #6 H6 37 37 5 0 120.142 120.571 -0.429 0.002 0.563
C6 C7 #7 C8 37 37 37 0 120.091 119.977 0.114 0.000 0.669
C6 C7 #7 H7 37 37 5 0 119.886 120.571 -0.685 0.006 0.563
C8 C7 #7 H7 37 37 5 0 120.022 120.571 -0.549 0.004 0.563
C3 C8 #8 C7 37 37 37 0 120.713 119.977 0.736 0.008 0.669
C3 C8 #8 H8 37 37 5 0 121.198 120.571 0.627 0.005 0.563
C7 C8 #8 H8 37 37 5 0 118.084 120.571 -2.487 0.078 0.563
C1 N1 #9 O1 64 82 59 0 108.129 105.660 2.469 0.205 1.563
C1 N1 #9 O2 64 82 32 0 135.953 131.706 4.247 0.412 1.075
O1 N1 #9 O2 59 82 32 0 115.915 114.660 1.255 0.057 1.666
C2 N2 #10 O1 64 65 59 0 105.612 103.452 2.160 0.180 1.788
N1 O1 #11 N2 82 59 65 0 107.874 103.624 4.250 0.716 1.864
TOTAL ANGLE STRAIN ENERGY = 2.8279
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 130.433 1.760 -0.006 -0.008 0.300
C3 C1 #1 C2 37 64 64 1 130.433 1.760 0.020 0.027 0.300
C2 C1 #1 N1 64 64 82 0 105.561 -2.992 -0.006 0.014 0.300
N1 C1 #1 C2 82 64 64 0 105.561 -2.992 -0.002 0.004 0.300
C3 C1 #1 N1 37 64 82 1 124.002 4.916 0.020 0.075 0.300
N1 C1 #1 C3 82 64 37 1 124.002 4.916 -0.002 -0.006 0.300
C1 C2 #2 N2 64 64 65 0 112.824 -0.746 -0.006 0.001 0.079
N2 C2 #2 C1 65 64 64 0 112.824 -0.746 -0.003 0.003 0.403
C1 C2 #2 H2 64 64 5 0 128.848 1.443 -0.006 -0.008 0.369
H2 C2 #2 C1 5 64 64 0 128.848 1.443 0.002 0.001 0.085
N2 C2 #2 H2 65 64 5 0 118.327 -0.085 -0.003 0.000 0.436
H2 C2 #2 N2 5 64 65 0 118.327 -0.085 0.002 0.000 0.051
C1 C3 #3 C4 64 37 37 2 121.727 2.754 0.020 0.042 0.300
C4 C3 #3 C1 37 37 64 2 121.727 2.754 0.028 0.057 0.300
C1 C3 #3 C8 64 37 37 2 119.715 0.742 0.020 0.011 0.300
C8 C3 #3 C1 37 37 64 2 119.715 0.742 0.030 0.017 0.300
C4 C3 #3 C8 37 37 37 0 118.550 -1.427 0.028 0.041 -0.411
C8 C3 #3 C4 37 37 37 0 118.550 -1.427 0.030 0.044 -0.411
C3 C4 #4 C5 37 37 37 0 120.642 0.665 0.028 -0.019 -0.411
C5 C4 #4 C3 37 37 37 0 120.642 0.665 0.024 -0.016 -0.411
C3 C4 #4 H4 37 37 5 0 121.474 0.903 0.028 0.016 0.250
H4 C4 #4 C3 5 37 37 0 121.474 0.903 0.005 0.003 0.279
C5 C4 #4 H4 37 37 5 0 117.884 -2.687 0.024 -0.040 0.250
H4 C4 #4 C5 5 37 37 0 117.884 -2.687 0.005 -0.009 0.279
C4 C5 #5 C6 37 37 37 0 120.192 0.215 0.024 -0.005 -0.411
C6 C5 #5 C4 37 37 37 0 120.192 0.215 0.018 -0.004 -0.411
C4 C5 #5 H5 37 37 5 0 119.824 -0.747 0.024 -0.011 0.250
H5 C5 #5 C4 5 37 37 0 119.824 -0.747 0.004 -0.002 0.279
C6 C5 #5 H5 37 37 5 0 119.984 -0.587 0.018 -0.007 0.250
H5 C5 #5 C6 5 37 37 0 119.984 -0.587 0.004 -0.001 0.279
C5 C6 #6 C7 37 37 37 0 119.811 -0.166 0.018 0.003 -0.411
C7 C6 #6 C5 37 37 37 0 119.811 -0.166 0.018 0.003 -0.411
C5 C6 #6 H6 37 37 5 0 120.047 -0.524 0.018 -0.006 0.250
H6 C6 #6 C5 5 37 37 0 120.047 -0.524 0.003 -0.001 0.279
C7 C6 #6 H6 37 37 5 0 120.142 -0.429 0.018 -0.005 0.250
H6 C6 #6 C7 5 37 37 0 120.142 -0.429 0.003 -0.001 0.279
C6 C7 #7 C8 37 37 37 0 120.091 0.114 0.018 -0.002 -0.411
C8 C7 #7 C6 37 37 37 0 120.091 0.114 0.024 -0.003 -0.411
C6 C7 #7 H7 37 37 5 0 119.886 -0.685 0.018 -0.008 0.250
H7 C7 #7 C6 5 37 37 0 119.886 -0.685 0.003 -0.002 0.279
C8 C7 #7 H7 37 37 5 0 120.022 -0.549 0.024 -0.008 0.250
H7 C7 #7 C8 5 37 37 0 120.022 -0.549 0.003 -0.001 0.279
C3 C8 #8 C7 37 37 37 0 120.713 0.736 0.030 -0.022 -0.411
C7 C8 #8 C3 37 37 37 0 120.713 0.736 0.024 -0.018 -0.411
C3 C8 #8 H8 37 37 5 0 121.198 0.627 0.030 0.012 0.250
H8 C8 #8 C3 5 37 37 0 121.198 0.627 0.004 0.002 0.279
C7 C8 #8 H8 37 37 5 0 118.084 -2.487 0.024 -0.037 0.250
H8 C8 #8 C7 5 37 37 0 118.084 -2.487 0.004 -0.007 0.279
C1 N1 #9 O1 64 82 59 0 108.129 2.469 -0.002 -0.003 0.300
O1 N1 #9 C1 59 82 64 0 108.129 2.469 0.008 0.015 0.300
C1 N1 #9 O2 64 82 32 0 135.953 4.247 -0.002 -0.006 0.300
O2 N1 #9 C1 32 82 64 0 135.953 4.247 0.001 0.005 0.300
O1 N1 #9 O2 59 82 32 0 115.915 1.255 0.008 0.008 0.300
O2 N1 #9 O1 32 82 59 0 115.915 1.255 0.001 0.001 0.300
C2 N2 #10 O1 64 65 59 0 105.612 2.160 -0.003 -0.011 0.594
O1 N2 #10 C2 59 65 64 0 105.612 2.160 0.005 0.033 1.177
N1 O1 #11 N2 82 59 65 0 107.874 4.250 0.008 0.027 0.300
N2 O1 #11 N1 65 59 82 0 107.874 4.250 0.005 0.017 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2001
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 N1 #9 64 64 37 82 -0.705 0.000 0.040
C2 C1 N1 C3 #3 64 64 82 37 0.557 0.000 0.040
C3 C1 N1 C2 #2 37 64 82 64 -0.647 0.000 0.040
C1 C2 N2 H2 #13 64 64 65 5 0.288 0.000 0.052
C1 C2 H2 N2 #10 64 64 5 65 -0.340 0.000 0.052
N2 C2 H2 C1 #1 65 64 5 64 0.301 0.000 0.052
C1 C3 C4 C8 #8 64 37 37 37 -0.904 0.001 0.035
C1 C3 C8 C4 #4 64 37 37 37 0.885 0.001 0.035
C4 C3 C8 C1 #1 37 37 37 64 -0.875 0.001 0.035
C3 C4 C5 H4 #14 37 37 37 5 0.226 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 -0.228 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.220 0.000 0.015
C4 C5 C6 H5 #15 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #16 37 37 37 5 -0.101 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.101 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 -0.101 0.000 0.015
C6 C7 C8 H7 #17 37 37 37 5 -0.180 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.180 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 -0.180 0.000 0.015
C3 C8 C7 H8 #18 37 37 37 5 0.716 0.000 0.015
C3 C8 H8 C7 #7 37 37 5 37 -0.719 0.000 0.015
C7 C8 H8 C3 #3 37 37 5 37 0.697 0.000 0.015
C1 N1 O1 O2 #12 64 82 59 32 0.466 0.000 0.000
C1 N1 O2 O1 #11 64 82 32 59 -0.637 0.000 0.000
O1 N1 O2 C1 #1 59 82 32 64 0.493 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0038
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 N2 #10 O1 64 64 65 59 0 0.096 0.000 0.000 7.000 0.000
C1 C3 #3 C4 #4 C5 64 37 37 37 0 179.295 0.001 0.000 7.000 0.000
C1 C3 #3 C4 #4 H4 64 37 37 5 0 -0.440 0.000 0.000 7.000 0.000
C1 C3 #3 C8 #8 C7 64 37 37 37 0 -179.313 0.001 0.000 7.000 0.000
C1 C3 #3 C8 #8 H8 64 37 37 5 0 1.523 0.005 0.000 7.000 0.000
C1 N1 #9 O1 #11 N2 64 82 59 65 0 -0.032 0.000 0.000 3.600 0.000
C2 C1 #1 C3 #3 C4 64 64 37 37 1 -148.938 0.479 0.000 1.800 0.000
C2 C1 #1 C3 #3 C8 64 64 37 37 1 30.021 0.451 0.000 1.800 0.000
C2 C1 #1 N1 #9 O1 64 64 82 59 0 0.086 0.000 0.000 6.000 0.000
C2 C1 #1 N1 #9 O2 64 64 82 32 0 -179.244 0.001 0.000 6.000 0.000
C2 N2 #10 O1 #11 N1 64 65 59 82 0 -0.039 0.000 0.000 7.000 0.000
C3 C1 #1 C2 #2 N2 37 64 64 65 0 -179.386 0.001 0.000 7.000 0.000
C3 C1 #1 C2 #2 H2 37 64 64 5 0 0.983 0.002 0.000 7.000 0.000
C3 C1 #1 N1 #9 O1 37 64 82 59 0 179.414 0.001 0.000 6.000 0.000
C3 C1 #1 N1 #9 O2 37 64 82 32 0 0.085 0.000 0.000 6.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.166 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 179.796 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 C6 37 37 37 37 0 0.160 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 H7 37 37 37 5 0 -179.632 0.000 0.000 7.000 0.000
C4 C3 #3 C1 #1 N1 37 37 64 82 1 31.912 0.503 0.000 1.800 0.000
C4 C3 #3 C8 #8 C7 37 37 37 37 0 -0.321 0.000 0.000 7.000 0.000
C4 C3 #3 C8 #8 H8 37 37 37 5 0 -179.485 0.001 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.881 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 C8 37 37 37 37 0 0.324 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 179.578 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.348 0.001 0.000 7.000 0.000
C7 C6 #6 C5 #5 H5 37 37 37 5 0 -179.965 0.000 0.000 7.000 0.000
C8 C3 #3 C1 #1 N1 37 37 64 82 1 -149.129 0.474 0.000 1.800 0.000
C8 C3 #3 C4 #4 H4 37 37 37 5 0 -179.411 0.001 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 N2 82 64 64 65 0 -0.118 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 H2 82 64 64 5 0 -179.748 0.000 0.000 7.000 0.000
N2 O1 #11 N1 #9 O2 65 59 82 32 0 179.449 0.000 0.000 3.600 0.000
O1 N2 #10 C2 #2 H2 59 65 64 5 0 179.769 0.000 0.000 7.000 0.000
H4 C4 #4 C5 #5 H5 5 37 37 5 0 -0.459 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.081 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 -0.086 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.443 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.9238
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
34.423 16.807 32.917 -16.110 15.710 1.907
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C2 #2 3.796 -0.025 0.235 -0.259 -1.348 4.193 0.068
C5 #5 C1 #1 3.772 -0.016 0.254 -0.271 1.329 4.193 0.068
C6 #6 C1 #1 4.264 -0.067 0.055 -0.121 1.570 4.193 0.068
C6 #6 C3 #3 2.812 3.723 5.502 -1.779 -0.705 4.193 0.068
C7 #7 C1 #1 3.757 -0.011 0.266 -0.277 1.335 4.193 0.068
C7 #7 C2 #2 4.502 -0.058 0.027 -0.085 -1.519 4.193 0.068
C7 #7 C4 #4 2.787 4.062 5.945 -1.883 1.975 4.193 0.068
C8 #8 C2 #2 3.124 1.153 2.065 -0.912 -1.634 4.193 0.068
C8 #8 C5 #5 2.785 4.095 5.989 -1.893 1.977 4.193 0.068
N1 #9 C4 #4 3.009 1.126 2.023 -0.897 -11.637 4.035 0.067
N1 #9 C5 #5 4.386 -0.055 0.023 -0.078 -10.701 4.035 0.067
N1 #9 C8 #8 3.670 -0.029 0.220 -0.249 -9.571 4.035 0.067
N2 #10 C3 #3 3.698 -0.033 0.215 -0.247 -1.470 4.055 0.068
N2 #10 C8 #8 4.390 -0.056 0.024 -0.081 4.596 4.055 0.068
O1 #11 C3 #3 3.660 -0.047 0.143 -0.189 -0.424 3.916 0.061
O1 #11 C4 #4 4.383 -0.044 0.014 -0.058 1.316 3.916 0.061
O2 #12 C2 #2 3.444 0.038 0.355 -0.317 -6.262 3.955 0.064
O2 #12 C3 #3 3.075 0.605 1.262 -0.658 -2.724 3.955 0.064
O2 #12 C4 #4 3.098 0.541 1.168 -0.628 10.017 3.955 0.064
O2 #12 C5 #5 4.386 -0.048 0.017 -0.065 7.107 3.955 0.064
O2 #12 C8 #8 4.371 -0.049 0.018 -0.067 7.132 3.955 0.064
O2 #12 N2 #10 3.442 -0.037 0.223 -0.260 18.495 3.767 0.072
H2 #13 C3 #3 3.044 0.139 0.344 -0.205 0.652 3.793 0.025
H2 #13 C8 #8 3.123 0.085 0.258 -0.174 -2.355 3.793 0.025
H2 #13 N1 #9 3.252 -0.019 0.084 -0.103 10.781 3.526 0.030
H2 #13 O1 #11 3.192 -0.035 0.051 -0.086 -1.349 3.280 0.036
H4 #14 C1 #1 2.751 0.582 0.974 -0.392 -1.814 3.793 0.025
H4 #14 C6 #6 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H4 #14 C7 #7 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H4 #14 C8 #8 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H4 #14 N1 #9 2.797 0.209 0.482 -0.274 16.671 3.526 0.030
H4 #14 O2 #12 2.556 0.457 0.868 -0.411 -12.097 3.368 0.034
H5 #15 C3 #3 3.415 -0.006 0.091 -0.097 0.582 3.793 0.025
H5 #15 C7 #7 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H5 #15 C8 #8 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #15 H4 #14 2.448 0.073 0.224 -0.151 2.243 2.970 0.022
H6 #16 C3 #3 3.900 -0.024 0.017 -0.041 0.681 3.793 0.025
H6 #16 C4 #4 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025
H6 #16 C8 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #16 H5 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H7 #17 C3 #3 3.418 -0.007 0.090 -0.097 0.582 3.793 0.025
H7 #17 C4 #4 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H7 #17 C5 #5 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H7 #17 H6 #16 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H8 #18 C1 #1 2.707 0.700 1.135 -0.434 -1.843 3.793 0.025
H8 #18 C2 #2 2.877 0.329 0.623 -0.294 2.362 3.793 0.025
H8 #18 C4 #4 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H8 #18 C5 #5 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H8 #18 C6 #6 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H8 #18 H2 #13 2.603 0.008 0.110 -0.102 2.816 2.970 0.022
H8 #18 H7 #17 2.454 0.069 0.218 -0.149 2.238 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-PHENYL-FUROXAN 981051410
New Structure Name/Conformational Index: DICRAI
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C5B C2 #2 C5B C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
N1 #9 N5A N2 #10 N5AX O1 #11 OFUR O2 #12 OXN
H2 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC H8 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 64 C2 #2 64 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
N1 #9 65 N2 #10 82 O1 #11 59 O2 #12 32
H2 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5 H8 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 O1 #11 0.000 O2 #12 0.000
H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.235 C2 #2 -0.232 C3 #3 0.054 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
N1 #9 -0.410 N2 #10 0.953 O1 #11 -0.117 O2 #12 -0.633
H2 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150
H7 #17 0.150 H8 #18 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 22.87060
Bond Stretching 2.04550
Angle Bending 2.59780
Out-of-Plane Bending 0.00000
Stretch-Bend -0.06184
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 32.64092
vdW Attraction -15.33556
Net vdW 17.30536
Electrostatic 0.98379
RMS gradient = 3.09E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 64 64 0 1.413 1.418 -0.005 0.009 4.313
C1 #1 C3 #3 64 37 1 1.468 1.432 0.036 0.446 5.265
C1 #1 N1 #9 64 65 0 1.342 1.335 0.007 0.030 8.258
C2 #2 N2 #10 64 82 0 1.331 1.346 -0.015 0.121 6.794
C2 #2 H2 #13 64 5 0 1.076 1.080 -0.004 0.007 5.506
C3 #3 C4 #4 37 37 0 1.404 1.374 0.030 0.337 5.573
C3 #3 C8 #8 37 37 0 1.405 1.374 0.031 0.353 5.573
C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.238 5.573
C4 #4 H4 #14 37 5 0 1.086 1.084 0.002 0.002 5.306
C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.131 5.573
C5 #5 H5 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 C7 #7 37 37 0 1.392 1.374 0.018 0.124 5.573
C6 #6 H6 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #7 C8 #8 37 37 0 1.398 1.374 0.024 0.216 5.573
C7 #7 H7 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #8 H8 #18 37 5 0 1.089 1.084 0.005 0.009 5.306
N1 #9 O1 #11 65 59 0 1.388 1.388 0.000 0.000 4.756
N2 #10 O1 #11 82 59 0 1.426 1.431 -0.005 0.007 3.855
N2 #10 O2 #12 82 32 0 1.250 1.252 -0.002 0.003 8.594
TOTAL BOND STRAIN ENERGY = 2.0455
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 128.419 128.673 -0.254 0.001 0.772
C2 C1 #1 N1 64 64 65 0 109.946 113.570 -3.624 0.270 0.916
C3 C1 #1 N1 37 64 65 1 121.636 122.866 -1.230 0.032 0.942
C1 C2 #2 N2 64 64 82 0 107.366 108.553 -1.187 0.038 1.210
C1 C2 #2 H2 64 64 5 0 130.644 127.405 3.239 0.123 0.546
N2 C2 #2 H2 82 64 5 0 121.990 122.000 -0.010 0.000 0.597
C1 C3 #3 C4 64 37 37 1 121.194 118.973 2.221 0.097 0.912
C1 C3 #3 C8 64 37 37 1 120.556 118.973 1.583 0.050 0.912
C4 C3 #3 C8 37 37 37 0 118.249 119.977 -1.728 0.044 0.669
C3 C4 #4 C5 37 37 37 0 120.760 119.977 0.783 0.009 0.669
C3 C4 #4 H4 37 37 5 0 121.427 120.571 0.856 0.009 0.563
C5 C4 #4 H4 37 37 5 0 117.813 120.571 -2.758 0.096 0.563
C4 C5 #5 C6 37 37 37 0 120.176 119.977 0.199 0.001 0.669
C4 C5 #5 H5 37 37 5 0 119.982 120.571 -0.589 0.004 0.563
C6 C5 #5 H5 37 37 5 0 119.842 120.571 -0.729 0.007 0.563
C5 C6 #6 C7 37 37 37 0 119.827 119.977 -0.150 0.000 0.669
C5 C6 #6 H6 37 37 5 0 120.134 120.571 -0.437 0.002 0.563
C7 C6 #6 H6 37 37 5 0 120.039 120.571 -0.532 0.004 0.563
C6 C7 #7 C8 37 37 37 0 120.048 119.977 0.071 0.000 0.669
C6 C7 #7 H7 37 37 5 0 120.093 120.571 -0.478 0.003 0.563
C8 C7 #7 H7 37 37 5 0 119.858 120.571 -0.713 0.006 0.563
C3 C8 #8 C7 37 37 37 0 120.940 119.977 0.963 0.014 0.669
C3 C8 #8 H8 37 37 5 0 120.622 120.571 0.051 0.000 0.563
C7 C8 #8 H8 37 37 5 0 118.438 120.571 -2.133 0.057 0.563
C1 N1 #9 O1 64 65 59 0 107.140 103.452 3.688 0.520 1.788
C2 N2 #10 O1 64 82 59 0 108.171 105.660 2.511 0.212 1.563
C2 N2 #10 O2 64 82 32 0 134.432 131.706 2.726 0.172 1.075
O1 N2 #10 O2 59 82 32 0 117.397 114.660 2.737 0.268 1.666
N1 O1 #11 N2 65 59 82 0 107.377 103.624 3.753 0.560 1.864
TOTAL ANGLE STRAIN ENERGY = 2.5978
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 128.419 -0.254 -0.005 0.001 0.300
C3 C1 #1 C2 37 64 64 1 128.419 -0.254 0.036 -0.007 0.300
C2 C1 #1 N1 64 64 65 0 109.946 -3.624 -0.005 0.004 0.079
N1 C1 #1 C2 65 64 64 0 109.946 -3.624 0.007 -0.026 0.403
C3 C1 #1 N1 37 64 65 1 121.636 -1.230 0.036 -0.033 0.300
N1 C1 #1 C3 65 64 37 1 121.636 -1.230 0.007 -0.007 0.300
C1 C2 #2 N2 64 64 82 0 107.366 -1.187 -0.005 0.005 0.300
N2 C2 #2 C1 82 64 64 0 107.366 -1.187 -0.015 0.014 0.300
C1 C2 #2 H2 64 64 5 0 130.644 3.239 -0.005 -0.016 0.369
H2 C2 #2 C1 5 64 64 0 130.644 3.239 -0.004 -0.003 0.085
N2 C2 #2 H2 82 64 5 0 121.990 -0.010 -0.015 0.000 0.300
H2 C2 #2 N2 5 64 82 0 121.990 -0.010 -0.004 0.000 0.100
C1 C3 #3 C4 64 37 37 2 121.194 2.221 0.036 0.059 0.300
C4 C3 #3 C1 37 37 64 2 121.194 2.221 0.030 0.050 0.300
C1 C3 #3 C8 64 37 37 2 120.556 1.583 0.036 0.042 0.300
C8 C3 #3 C1 37 37 64 2 120.556 1.583 0.031 0.036 0.300
C4 C3 #3 C8 37 37 37 0 118.249 -1.728 0.030 0.053 -0.411
C8 C3 #3 C4 37 37 37 0 118.249 -1.728 0.031 0.055 -0.411
C3 C4 #4 C5 37 37 37 0 120.760 0.783 0.030 -0.024 -0.411
C5 C4 #4 C3 37 37 37 0 120.760 0.783 0.025 -0.020 -0.411
C3 C4 #4 H4 37 37 5 0 121.427 0.856 0.030 0.016 0.250
H4 C4 #4 C3 5 37 37 0 121.427 0.856 0.002 0.001 0.279
C5 C4 #4 H4 37 37 5 0 117.813 -2.758 0.025 -0.043 0.250
H4 C4 #4 C5 5 37 37 0 117.813 -2.758 0.002 -0.005 0.279
C4 C5 #5 C6 37 37 37 0 120.176 0.199 0.025 -0.005 -0.411
C6 C5 #5 C4 37 37 37 0 120.176 0.199 0.018 -0.004 -0.411
C4 C5 #5 H5 37 37 5 0 119.982 -0.589 0.025 -0.009 0.250
H5 C5 #5 C4 5 37 37 0 119.982 -0.589 0.003 -0.001 0.279
C6 C5 #5 H5 37 37 5 0 119.842 -0.729 0.018 -0.008 0.250
H5 C5 #5 C6 5 37 37 0 119.842 -0.729 0.003 -0.002 0.279
C5 C6 #6 C7 37 37 37 0 119.827 -0.150 0.018 0.003 -0.411
C7 C6 #6 C5 37 37 37 0 119.827 -0.150 0.018 0.003 -0.411
C5 C6 #6 H6 37 37 5 0 120.134 -0.437 0.018 -0.005 0.250
H6 C6 #6 C5 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279
C7 C6 #6 H6 37 37 5 0 120.039 -0.532 0.018 -0.006 0.250
H6 C6 #6 C7 5 37 37 0 120.039 -0.532 0.003 -0.001 0.279
C6 C7 #7 C8 37 37 37 0 120.048 0.071 0.018 -0.001 -0.411
C8 C7 #7 C6 37 37 37 0 120.048 0.071 0.024 -0.002 -0.411
C6 C7 #7 H7 37 37 5 0 120.093 -0.478 0.018 -0.005 0.250
H7 C7 #7 C6 5 37 37 0 120.093 -0.478 0.003 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 119.858 -0.713 0.024 -0.011 0.250
H7 C7 #7 C8 5 37 37 0 119.858 -0.713 0.003 -0.002 0.279
C3 C8 #8 C7 37 37 37 0 120.940 0.963 0.031 -0.030 -0.411
C7 C8 #8 C3 37 37 37 0 120.940 0.963 0.024 -0.024 -0.411
C3 C8 #8 H8 37 37 5 0 120.622 0.051 0.031 0.001 0.250
H8 C8 #8 C3 5 37 37 0 120.622 0.051 0.005 0.000 0.279
C7 C8 #8 H8 37 37 5 0 118.438 -2.133 0.024 -0.032 0.250
H8 C8 #8 C7 5 37 37 0 118.438 -2.133 0.005 -0.007 0.279
C1 N1 #9 O1 64 65 59 0 107.140 3.688 0.007 0.040 0.594
O1 N1 #9 C1 59 65 64 0 107.140 3.688 0.000 0.001 1.177
C2 N2 #10 O1 64 82 59 0 108.171 2.511 -0.015 -0.029 0.300
O1 N2 #10 C2 59 82 64 0 108.171 2.511 -0.005 -0.010 0.300
C2 N2 #10 O2 64 82 32 0 134.432 2.726 -0.015 -0.032 0.300
O2 N2 #10 C2 32 82 64 0 134.432 2.726 -0.002 -0.005 0.300
O1 N2 #10 O2 59 82 32 0 117.397 2.737 -0.005 -0.010 0.300
O2 N2 #10 O1 32 82 59 0 117.397 2.737 -0.002 -0.005 0.300
N1 O1 #11 N2 65 59 82 0 107.377 3.753 0.000 0.000 0.300
N2 O1 #11 N1 82 59 65 0 107.377 3.753 -0.005 -0.014 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0618
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 N1 #9 64 64 37 65 0.000 0.000 0.040
C2 C1 N1 C3 #3 64 64 65 37 0.000 0.000 0.040
C3 C1 N1 C2 #2 37 64 65 64 0.000 0.000 0.040
C1 C2 N2 H2 #13 64 64 82 5 0.000 0.000 0.040
C1 C2 H2 N2 #10 64 64 5 82 0.000 0.000 0.040
N2 C2 H2 C1 #1 82 64 5 64 0.000 0.000 0.040
C1 C3 C4 C8 #8 64 37 37 37 0.000 0.000 0.035
C1 C3 C8 C4 #4 64 37 37 37 0.000 0.000 0.035
C4 C3 C8 C1 #1 37 37 37 64 0.000 0.000 0.035
C3 C4 C5 H4 #14 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #15 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #16 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #17 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015
C3 C8 C7 H8 #18 37 37 37 5 0.000 0.000 0.015
C3 C8 H8 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C8 H8 C3 #3 37 37 5 37 0.000 0.000 0.015
C2 N2 O1 O2 #12 64 82 59 32 0.000 0.000 0.000
C2 N2 O2 O1 #11 64 82 32 59 0.000 0.000 0.000
O1 N2 O2 C2 #2 59 82 32 64 0.000 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 N2 #10 O1 64 64 82 59 0 0.004 0.000 0.000 6.000 0.000
C1 C2 #2 N2 #10 O2 64 64 82 32 0 179.998 0.000 0.000 6.000 0.000
C1 C3 #3 C4 #4 C5 64 37 37 37 0 -179.996 0.000 0.000 7.000 0.000
C1 C3 #3 C4 #4 H4 64 37 37 5 0 0.001 0.000 0.000 7.000 0.000
C1 C3 #3 C8 #8 C7 64 37 37 37 0 179.997 0.000 0.000 7.000 0.000
C1 C3 #3 C8 #8 H8 64 37 37 5 0 -0.007 0.000 0.000 7.000 0.000
C1 N1 #9 O1 #11 N2 64 65 59 82 0 -0.004 0.000 0.000 7.000 0.000
C2 C1 #1 C3 #3 C4 64 64 37 37 1 -0.006 0.000 0.000 1.800 0.000
C2 C1 #1 C3 #3 C8 64 64 37 37 1 179.998 0.000 0.000 1.800 0.000
C2 C1 #1 N1 #9 O1 64 64 65 59 0 0.007 0.000 0.000 7.000 0.000
C2 N2 #10 O1 #11 N1 64 82 59 65 0 0.000 0.000 0.000 3.600 0.000
C3 C1 #1 C2 #2 N2 37 64 64 82 0 -179.998 0.000 0.000 7.000 0.000
C3 C1 #1 C2 #2 H2 37 64 64 5 0 0.009 0.000 0.000 7.000 0.000
C3 C1 #1 N1 #9 O1 37 64 65 59 0 179.999 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 C6 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 H7 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C4 C3 #3 C1 #1 N1 37 37 64 65 1 -179.996 0.000 0.000 1.800 0.000
C4 C3 #3 C8 #8 C7 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C4 C3 #3 C8 #8 H8 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 C8 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C8 C3 #3 C1 #1 N1 37 37 64 65 1 0.008 0.000 0.000 1.800 0.000
C8 C3 #3 C4 #4 H4 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 N2 65 64 64 82 0 -0.007 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 H2 65 64 64 5 0 180.000 0.000 0.000 7.000 0.000
N1 O1 #11 N2 #10 O2 65 59 82 32 0 -179.995 0.000 0.000 3.600 0.000
O1 N2 #10 C2 #2 H2 59 82 64 5 0 179.998 0.000 0.000 6.000 0.000
O2 N2 #10 C2 #2 H2 32 82 64 5 0 -0.009 0.000 0.000 6.000 0.000
H4 C4 #4 C5 #5 H5 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
18.289 17.305 32.641 -15.336 0.984 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C2 #2 3.074 1.410 2.421 -1.011 2.774 4.193 0.068
C5 #5 C1 #1 3.786 -0.021 0.243 -0.264 -2.287 4.193 0.068
C5 #5 C2 #2 4.472 -0.059 0.029 -0.089 2.555 4.193 0.068
C6 #6 C1 #1 4.284 -0.066 0.051 -0.118 -2.698 4.193 0.068
C6 #6 C3 #3 2.817 3.667 5.428 -1.762 -0.704 4.193 0.068
C7 #7 C1 #1 3.781 -0.020 0.246 -0.266 -2.290 4.193 0.068
C7 #7 C4 #4 2.788 4.055 5.936 -1.881 1.975 4.193 0.068
C8 #8 C2 #2 3.837 -0.036 0.206 -0.242 2.230 4.193 0.068
C8 #8 C5 #5 2.784 4.106 6.002 -1.896 1.977 4.193 0.068
N1 #9 C4 #4 3.728 -0.040 0.195 -0.235 4.052 4.055 0.068
N1 #9 C7 #7 4.284 -0.061 0.033 -0.095 4.709 4.055 0.068
N1 #9 C8 #8 2.886 1.996 3.217 -1.221 5.212 4.055 0.068
N2 #10 C3 #3 3.642 -0.021 0.242 -0.262 3.472 4.035 0.067
N2 #10 C4 #4 4.352 -0.057 0.025 -0.082 -10.784 4.035 0.067
O1 #11 C3 #3 3.604 -0.037 0.172 -0.209 -0.431 3.916 0.061
O1 #11 C8 #8 4.250 -0.050 0.021 -0.071 1.357 3.916 0.061
O2 #12 C1 #1 3.453 0.033 0.345 -0.312 -10.567 3.955 0.064
O2 #12 N1 #9 3.429 -0.033 0.233 -0.266 18.563 3.767 0.072
H2 #13 C3 #3 3.044 0.139 0.344 -0.205 0.652 3.793 0.025
H2 #13 C4 #4 3.025 0.154 0.367 -0.213 -2.429 3.793 0.025
H2 #13 N1 #9 3.306 -0.021 0.076 -0.097 -4.561 3.563 0.030
H2 #13 O1 #11 3.262 -0.036 0.039 -0.075 -1.321 3.280 0.036
H2 #13 O2 #12 2.775 0.116 0.359 -0.242 -8.370 3.368 0.034
H4 #14 C1 #1 2.750 0.584 0.977 -0.393 3.133 3.793 0.025
H4 #14 C2 #2 2.782 0.507 0.872 -0.365 -4.080 3.793 0.025
H4 #14 C6 #6 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H4 #14 C7 #7 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H4 #14 C8 #8 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H4 #14 H2 #13 2.369 0.135 0.322 -0.187 3.089 2.970 0.022
H5 #15 C3 #3 3.419 -0.007 0.090 -0.097 0.581 3.793 0.025
H5 #15 C7 #7 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #15 C8 #8 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #15 H4 #14 2.449 0.072 0.223 -0.151 2.242 2.970 0.022
H6 #16 C3 #3 3.904 -0.024 0.017 -0.041 0.680 3.793 0.025
H6 #16 C4 #4 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #16 C8 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #16 H5 #15 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H7 #17 C3 #3 3.420 -0.007 0.089 -0.097 0.581 3.793 0.025
H7 #17 C4 #4 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #17 C5 #5 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H7 #17 H6 #16 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H8 #18 C1 #1 2.725 0.650 1.066 -0.417 3.161 3.793 0.025
H8 #18 C4 #4 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H8 #18 C5 #5 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H8 #18 C6 #6 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H8 #18 N1 #9 2.572 0.744 1.233 -0.489 -7.783 3.563 0.030
H8 #18 H7 #17 2.458 0.067 0.214 -0.148 2.235 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N-DIMETHYL-(TRIMETHYLSILYL)-AMINE (AT 116 DEG.K) 981051410
New Structure Name/Conformational Index: DICYIX
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI N1 #2 NR C1 #3 CR C2 #4 CR
C3 #5 CR C4 #6 CR C5 #7 CR H11 #8 HC
H12 #9 HC H13 #10 HC H21 #11 HC H22 #12 HC
H23 #13 HC H31 #14 HC H32 #15 HC H33 #16 HC
H41 #17 HC H42 #18 HC H43 #19 HC H51 #20 HC
H52 #21 HC H53 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 N1 #2 8 C1 #3 1 C2 #4 1
C3 #5 1 C4 #6 1 C5 #7 1 H11 #8 5
H12 #9 5 H13 #10 5 H21 #11 5 H22 #12 5
H23 #13 5 H31 #14 5 H32 #15 5 H33 #16 5
H41 #17 5 H42 #18 5 H43 #19 5 H51 #20 5
H52 #21 5 H53 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H11 #8 0.000
H12 #9 0.000 H13 #10 0.000 H21 #11 0.000 H22 #12 0.000
H23 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.589 N1 #2 -0.887 C1 #3 -0.081 C2 #4 -0.081
C3 #5 -0.081 C4 #6 0.270 C5 #7 0.270 H11 #8 0.000
H12 #9 0.000 H13 #10 0.000 H21 #11 0.000 H22 #12 0.000
H23 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -1.45479
Bond Stretching 1.89291
Angle Bending 1.89525
Out-of-Plane Bending 0.00000
Stretch-Bend -2.04123
Bond Torsion
Rotatable Bonds -0.15510
Ring Bonds 0.00000
Total Torsion -0.15510
Nonbonded
vdW Repulsion 16.77182
vdW Attraction -11.23844
Net vdW 5.53338
Electrostatic -8.58000
RMS gradient = 1.83E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 N1 #2 19 8 0 1.747 1.700 0.047 0.617 4.254
SI1 #1 C1 #3 19 1 0 1.871 1.830 0.041 0.318 2.866
SI1 #1 C2 #4 19 1 0 1.870 1.830 0.040 0.299 2.866
SI1 #1 C3 #5 19 1 0 1.871 1.830 0.041 0.317 2.866
N1 #2 C4 #6 8 1 0 1.472 1.451 0.021 0.157 5.084
N1 #2 C5 #7 8 1 0 1.472 1.451 0.021 0.158 5.084
C1 #3 H11 #8 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #3 H12 #9 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #3 H13 #10 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H21 #11 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H22 #12 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H23 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #5 H31 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H32 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H33 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #6 H41 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #6 H42 #18 1 5 0 1.097 1.093 0.004 0.004 4.766
C4 #6 H43 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #7 H51 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #7 H52 #21 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #7 H53 #22 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 1.8929
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C1 8 19 1 0 109.536 111.521 -1.985 0.063 0.716
N1 SI1 #1 C2 8 19 1 0 108.789 111.521 -2.732 0.119 0.716
N1 SI1 #1 C3 8 19 1 0 109.535 111.521 -1.986 0.063 0.716
C1 SI1 #1 C2 1 19 1 0 109.917 113.339 -3.422 0.162 0.616
C1 SI1 #1 C3 1 19 1 0 109.135 113.339 -4.204 0.246 0.616
C2 SI1 #1 C3 1 19 1 0 109.916 113.339 -3.423 0.162 0.616
SI1 N1 #2 C4 19 8 1 0 120.632 122.759 -2.127 0.078 0.779
SI1 N1 #2 C5 19 8 1 0 120.634 122.759 -2.125 0.078 0.779
C4 N1 #2 C5 1 8 1 0 107.987 107.018 0.969 0.022 1.090
SI1 C1 #3 H11 19 1 5 0 110.544 113.195 -2.651 0.071 0.450
SI1 C1 #3 H12 19 1 5 0 111.182 113.195 -2.013 0.041 0.450
SI1 C1 #3 H13 19 1 5 0 110.895 113.195 -2.300 0.053 0.450
H11 C1 #3 H12 5 1 5 0 107.844 108.836 -0.992 0.011 0.516
H11 C1 #3 H13 5 1 5 0 108.020 108.836 -0.816 0.008 0.516
H12 C1 #3 H13 5 1 5 0 108.233 108.836 -0.603 0.004 0.516
SI1 C2 #4 H21 19 1 5 0 110.663 113.195 -2.532 0.064 0.450
SI1 C2 #4 H22 19 1 5 0 110.954 113.195 -2.241 0.050 0.450
SI1 C2 #4 H23 19 1 5 0 110.950 113.195 -2.245 0.050 0.450
H21 C2 #4 H22 5 1 5 0 108.014 108.836 -0.822 0.008 0.516
H21 C2 #4 H23 5 1 5 0 108.010 108.836 -0.826 0.008 0.516
H22 C2 #4 H23 5 1 5 0 108.130 108.836 -0.706 0.006 0.516
SI1 C3 #5 H31 19 1 5 0 110.544 113.195 -2.651 0.071 0.450
SI1 C3 #5 H32 19 1 5 0 110.895 113.195 -2.300 0.053 0.450
SI1 C3 #5 H33 19 1 5 0 111.183 113.195 -2.012 0.040 0.450
H31 C3 #5 H32 5 1 5 0 108.022 108.836 -0.814 0.008 0.516
H31 C3 #5 H33 5 1 5 0 107.841 108.836 -0.995 0.011 0.516
H32 C3 #5 H33 5 1 5 0 108.234 108.836 -0.602 0.004 0.516
N1 C4 #6 H41 8 1 5 0 111.514 110.297 1.217 0.021 0.653
N1 C4 #6 H42 8 1 5 0 111.252 110.297 0.955 0.013 0.653
N1 C4 #6 H43 8 1 5 0 111.483 110.297 1.186 0.020 0.653
H41 C4 #6 H42 5 1 5 0 105.745 108.836 -3.091 0.110 0.516
H41 C4 #6 H43 5 1 5 0 108.222 108.836 -0.614 0.004 0.516
H42 C4 #6 H43 5 1 5 0 108.389 108.836 -0.447 0.002 0.516
N1 C5 #7 H51 8 1 5 0 111.512 110.297 1.215 0.021 0.653
N1 C5 #7 H52 8 1 5 0 111.478 110.297 1.181 0.020 0.653
N1 C5 #7 H53 8 1 5 0 111.257 110.297 0.960 0.013 0.653
H51 C5 #7 H52 5 1 5 0 108.221 108.836 -0.615 0.004 0.516
H51 C5 #7 H53 5 1 5 0 105.750 108.836 -3.086 0.110 0.516
H52 C5 #7 H53 5 1 5 0 108.388 108.836 -0.448 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 1.8952
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C1 8 19 1 0 109.536 -1.985 0.047 -0.070 0.300
C1 SI1 #1 N1 1 19 8 0 109.536 -1.985 0.041 -0.061 0.300
N1 SI1 #1 C2 8 19 1 0 108.789 -2.732 0.047 -0.097 0.300
C2 SI1 #1 N1 1 19 8 0 108.789 -2.732 0.040 -0.082 0.300
N1 SI1 #1 C3 8 19 1 0 109.535 -1.986 0.047 -0.070 0.300
C3 SI1 #1 N1 1 19 8 0 109.535 -1.986 0.041 -0.061 0.300
C1 SI1 #1 C2 1 19 1 0 109.917 -3.422 0.041 -0.105 0.300
C2 SI1 #1 C1 1 19 1 0 109.917 -3.422 0.040 -0.102 0.300
C1 SI1 #1 C3 1 19 1 0 109.135 -4.204 0.041 -0.130 0.300
C3 SI1 #1 C1 1 19 1 0 109.135 -4.204 0.041 -0.129 0.300
C2 SI1 #1 C3 1 19 1 0 109.916 -3.423 0.040 -0.102 0.300
C3 SI1 #1 C2 1 19 1 0 109.916 -3.423 0.041 -0.105 0.300
SI1 N1 #2 C4 19 8 1 0 120.632 -2.127 0.047 -0.126 0.500
C4 N1 #2 SI1 1 8 19 0 120.632 -2.127 0.021 -0.034 0.300
SI1 N1 #2 C5 19 8 1 0 120.634 -2.125 0.047 -0.125 0.500
C5 N1 #2 SI1 1 8 19 0 120.634 -2.125 0.021 -0.034 0.300
C4 N1 #2 C5 1 8 1 0 107.987 0.969 0.021 0.016 0.312
C5 N1 #2 C4 1 8 1 0 107.987 0.969 0.021 0.016 0.312
SI1 C1 #3 H11 19 1 5 0 110.544 -2.651 0.041 -0.095 0.350
H11 C1 #3 SI1 5 1 19 0 110.544 -2.651 0.001 0.000 0.050
SI1 C1 #3 H12 19 1 5 0 111.182 -2.013 0.041 -0.072 0.350
H12 C1 #3 SI1 5 1 19 0 111.182 -2.013 0.001 0.000 0.050
SI1 C1 #3 H13 19 1 5 0 110.895 -2.300 0.041 -0.083 0.350
H13 C1 #3 SI1 5 1 19 0 110.895 -2.300 0.001 0.000 0.050
H11 C1 #3 H12 5 1 5 0 107.844 -0.992 0.001 0.000 0.115
H12 C1 #3 H11 5 1 5 0 107.844 -0.992 0.001 0.000 0.115
H11 C1 #3 H13 5 1 5 0 108.020 -0.816 0.001 0.000 0.115
H13 C1 #3 H11 5 1 5 0 108.020 -0.816 0.001 0.000 0.115
H12 C1 #3 H13 5 1 5 0 108.233 -0.603 0.001 0.000 0.115
H13 C1 #3 H12 5 1 5 0 108.233 -0.603 0.001 0.000 0.115
SI1 C2 #4 H21 19 1 5 0 110.663 -2.532 0.040 -0.088 0.350
H21 C2 #4 SI1 5 1 19 0 110.663 -2.532 0.001 0.000 0.050
SI1 C2 #4 H22 19 1 5 0 110.954 -2.241 0.040 -0.078 0.350
H22 C2 #4 SI1 5 1 19 0 110.954 -2.241 0.001 0.000 0.050
SI1 C2 #4 H23 19 1 5 0 110.950 -2.245 0.040 -0.078 0.350
H23 C2 #4 SI1 5 1 19 0 110.950 -2.245 0.001 0.000 0.050
H21 C2 #4 H22 5 1 5 0 108.014 -0.822 0.001 0.000 0.115
H22 C2 #4 H21 5 1 5 0 108.014 -0.822 0.001 0.000 0.115
H21 C2 #4 H23 5 1 5 0 108.010 -0.826 0.001 0.000 0.115
H23 C2 #4 H21 5 1 5 0 108.010 -0.826 0.001 0.000 0.115
H22 C2 #4 H23 5 1 5 0 108.130 -0.706 0.001 0.000 0.115
H23 C2 #4 H22 5 1 5 0 108.130 -0.706 0.001 0.000 0.115
SI1 C3 #5 H31 19 1 5 0 110.544 -2.651 0.041 -0.095 0.350
H31 C3 #5 SI1 5 1 19 0 110.544 -2.651 0.001 0.000 0.050
SI1 C3 #5 H32 19 1 5 0 110.895 -2.300 0.041 -0.083 0.350
H32 C3 #5 SI1 5 1 19 0 110.895 -2.300 0.001 0.000 0.050
SI1 C3 #5 H33 19 1 5 0 111.183 -2.012 0.041 -0.072 0.350
H33 C3 #5 SI1 5 1 19 0 111.183 -2.012 0.001 0.000 0.050
H31 C3 #5 H32 5 1 5 0 108.022 -0.814 0.001 0.000 0.115
H32 C3 #5 H31 5 1 5 0 108.022 -0.814 0.001 0.000 0.115
H31 C3 #5 H33 5 1 5 0 107.841 -0.995 0.001 0.000 0.115
H33 C3 #5 H31 5 1 5 0 107.841 -0.995 0.001 0.000 0.115
H32 C3 #5 H33 5 1 5 0 108.234 -0.602 0.001 0.000 0.115
H33 C3 #5 H32 5 1 5 0 108.234 -0.602 0.001 0.000 0.115
N1 C4 #6 H41 8 1 5 0 111.514 1.217 0.021 0.023 0.358
H41 C4 #6 N1 5 1 8 0 111.514 1.217 0.003 0.000 0.027
N1 C4 #6 H42 8 1 5 0 111.252 0.955 0.021 0.018 0.358
H42 C4 #6 N1 5 1 8 0 111.252 0.955 0.004 0.000 0.027
N1 C4 #6 H43 8 1 5 0 111.483 1.186 0.021 0.023 0.358
H43 C4 #6 N1 5 1 8 0 111.483 1.186 0.003 0.000 0.027
H41 C4 #6 H42 5 1 5 0 105.745 -3.091 0.003 -0.003 0.115
H42 C4 #6 H41 5 1 5 0 105.745 -3.091 0.004 -0.003 0.115
H41 C4 #6 H43 5 1 5 0 108.222 -0.614 0.003 -0.001 0.115
H43 C4 #6 H41 5 1 5 0 108.222 -0.614 0.003 -0.001 0.115
H42 C4 #6 H43 5 1 5 0 108.389 -0.447 0.004 0.000 0.115
H43 C4 #6 H42 5 1 5 0 108.389 -0.447 0.003 0.000 0.115
N1 C5 #7 H51 8 1 5 0 111.512 1.215 0.021 0.023 0.358
H51 C5 #7 N1 5 1 8 0 111.512 1.215 0.003 0.000 0.027
N1 C5 #7 H52 8 1 5 0 111.478 1.181 0.021 0.023 0.358
H52 C5 #7 N1 5 1 8 0 111.478 1.181 0.003 0.000 0.027
N1 C5 #7 H53 8 1 5 0 111.257 0.960 0.021 0.018 0.358
H53 C5 #7 N1 5 1 8 0 111.257 0.960 0.003 0.000 0.027
H51 C5 #7 H52 5 1 5 0 108.221 -0.615 0.003 -0.001 0.115
H52 C5 #7 H51 5 1 5 0 108.221 -0.615 0.003 -0.001 0.115
H51 C5 #7 H53 5 1 5 0 105.750 -3.086 0.003 -0.003 0.115
H53 C5 #7 H51 5 1 5 0 105.750 -3.086 0.003 -0.003 0.115
H52 C5 #7 H53 5 1 5 0 108.388 -0.448 0.003 0.000 0.115
H53 C5 #7 H52 5 1 5 0 108.388 -0.448 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -2.0412
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
SI1 N1 C4 C5 #7 19 8 1 1 -33.456 0.000 0.000
SI1 N1 C5 C4 #6 19 8 1 1 33.457 0.000 0.000
C4 N1 C5 SI1 #1 1 8 1 19 -29.917 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 N1 #2 C4 #6 H41 19 8 1 5 0 -47.185 -0.107 0.000 -0.300 0.500
SI1 N1 #2 C4 #6 H42 19 8 1 5 0 -164.977 0.053 0.000 -0.300 0.500
SI1 N1 #2 C4 #6 H43 19 8 1 5 0 73.904 -0.214 0.000 -0.300 0.500
SI1 N1 #2 C5 #7 H51 19 8 1 5 0 47.180 -0.107 0.000 -0.300 0.500
SI1 N1 #2 C5 #7 H52 19 8 1 5 0 -73.902 -0.214 0.000 -0.300 0.500
SI1 N1 #2 C5 #7 H53 19 8 1 5 0 164.981 0.053 0.000 -0.300 0.500
N1 SI1 #1 C1 #3 H11 8 19 1 5 0 -176.046 0.002 0.000 0.000 0.150
N1 SI1 #1 C1 #3 H12 8 19 1 5 0 64.208 0.002 0.000 0.000 0.150
N1 SI1 #1 C1 #3 H13 8 19 1 5 0 -56.264 0.001 0.000 0.000 0.150
N1 SI1 #1 C2 #4 H21 8 19 1 5 0 -179.998 0.000 0.000 0.000 0.150
N1 SI1 #1 C2 #4 H22 8 19 1 5 0 60.112 0.000 0.000 0.000 0.150
N1 SI1 #1 C2 #4 H23 8 19 1 5 0 -60.115 0.000 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H31 8 19 1 5 0 176.048 0.002 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H32 8 19 1 5 0 56.265 0.001 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H33 8 19 1 5 0 -64.208 0.002 0.000 0.000 0.150
C1 SI1 #1 N1 #2 C4 1 19 8 1 0 169.757 0.016 0.000 0.000 0.225
C1 SI1 #1 N1 #2 C5 1 19 8 1 0 -50.089 0.015 0.000 0.000 0.225
C1 SI1 #1 C2 #4 H21 1 19 1 5 0 -60.067 0.000 0.000 0.000 0.150
C1 SI1 #1 C2 #4 H22 1 19 1 5 0 -179.957 0.000 0.000 0.000 0.150
C1 SI1 #1 C2 #4 H23 1 19 1 5 0 59.816 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H31 1 19 1 5 0 56.137 0.002 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H32 1 19 1 5 0 -63.647 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H33 1 19 1 5 0 175.880 0.002 0.000 0.000 0.150
C2 SI1 #1 N1 #2 C4 1 19 8 1 0 -70.075 0.015 0.000 0.000 0.225
C2 SI1 #1 N1 #2 C5 1 19 8 1 0 70.079 0.015 0.000 0.000 0.225
C2 SI1 #1 C1 #3 H11 1 19 1 5 0 64.478 0.002 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H12 1 19 1 5 0 -55.269 0.002 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H13 1 19 1 5 0 -175.741 0.002 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H31 1 19 1 5 0 -64.476 0.002 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H32 1 19 1 5 0 175.741 0.002 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H33 1 19 1 5 0 55.268 0.002 0.000 0.000 0.150
C3 SI1 #1 N1 #2 C4 1 19 8 1 0 50.091 0.015 0.000 0.000 0.225
C3 SI1 #1 N1 #2 C5 1 19 8 1 0 -169.755 0.016 0.000 0.000 0.225
C3 SI1 #1 C1 #3 H11 1 19 1 5 0 -56.134 0.002 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H12 1 19 1 5 0 -175.881 0.002 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H13 1 19 1 5 0 63.647 0.001 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H21 1 19 1 5 0 60.073 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H22 1 19 1 5 0 -59.818 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H23 1 19 1 5 0 179.955 0.000 0.000 0.000 0.150
C4 N1 #2 C5 #7 H51 1 8 1 5 0 -168.246 0.040 0.393 -0.385 0.562
C4 N1 #2 C5 #7 H52 1 8 1 5 0 70.673 -0.039 0.393 -0.385 0.562
C4 N1 #2 C5 #7 H53 1 8 1 5 0 -50.445 0.127 0.393 -0.385 0.562
C5 N1 #2 C4 #6 H41 1 8 1 5 0 168.240 0.040 0.393 -0.385 0.562
C5 N1 #2 C4 #6 H42 1 8 1 5 0 50.448 0.127 0.393 -0.385 0.562
C5 N1 #2 C4 #6 H43 1 8 1 5 0 -70.672 -0.039 0.393 -0.385 0.562
TOTAL TORSION STRAIN ENERGY = -0.1551
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.202 5.533 16.772 -11.238 -8.580 -0.155
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #6 C1 #3 4.343 -0.052 0.019 -0.071 -1.232 3.938 0.068
C4 #6 C2 #4 3.580 -0.029 0.223 -0.252 -1.491 3.938 0.068
C4 #6 C3 #5 3.406 0.056 0.405 -0.349 -1.566 3.938 0.068
C5 #7 C1 #3 3.406 0.056 0.405 -0.349 -1.566 3.938 0.068
C5 #7 C2 #4 3.580 -0.029 0.223 -0.252 -1.491 3.938 0.068
C5 #7 C3 #5 4.343 -0.052 0.019 -0.071 -1.232 3.938 0.068
H11 #8 N1 #2 3.897 -0.025 0.013 -0.037 0.000 3.667 0.028
H11 #8 C2 #4 3.309 -0.017 0.080 -0.097 0.000 3.599 0.028
H11 #8 C3 #5 3.222 -0.004 0.111 -0.115 0.000 3.599 0.028
H12 #9 N1 #2 3.227 0.008 0.135 -0.127 0.000 3.667 0.028
H12 #9 C2 #4 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H12 #9 C5 #7 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H13 #10 N1 #2 3.159 0.027 0.173 -0.146 0.000 3.667 0.028
H13 #10 C3 #5 3.290 -0.015 0.086 -0.101 0.000 3.599 0.028
H13 #10 C5 #7 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028
H21 #11 N1 #2 3.888 -0.025 0.013 -0.038 0.000 3.667 0.028
H21 #11 C1 #3 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028
H21 #11 C3 #5 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028
H21 #11 H11 #8 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
H22 #12 N1 #2 3.173 0.023 0.165 -0.142 0.000 3.667 0.028
H22 #12 C3 #5 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028
H22 #12 C4 #6 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028
H23 #13 N1 #2 3.173 0.023 0.165 -0.142 0.000 3.667 0.028
H23 #13 C1 #3 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028
H23 #13 C5 #7 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028
H23 #13 H12 #9 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H31 #14 N1 #2 3.897 -0.025 0.013 -0.037 0.000 3.667 0.028
H31 #14 C1 #3 3.222 -0.004 0.111 -0.115 0.000 3.599 0.028
H31 #14 C2 #4 3.309 -0.017 0.080 -0.097 0.000 3.599 0.028
H31 #14 H11 #8 3.012 -0.021 0.018 -0.039 0.000 2.970 0.022
H31 #14 H21 #11 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
H32 #15 N1 #2 3.159 0.027 0.173 -0.146 0.000 3.667 0.028
H32 #15 C1 #3 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028
H32 #15 C4 #6 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028
H33 #16 N1 #2 3.227 0.008 0.135 -0.127 0.000 3.667 0.028
H33 #16 C2 #4 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H33 #16 C4 #6 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H33 #16 H22 #12 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H41 #17 SI1 #1 2.976 1.299 2.006 -0.707 0.000 4.290 0.033
H41 #17 C2 #4 3.874 -0.024 0.011 -0.035 0.000 3.599 0.028
H41 #17 C3 #5 2.919 0.130 0.349 -0.219 0.000 3.599 0.028
H41 #17 C5 #7 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028
H41 #17 H32 #15 3.029 -0.021 0.017 -0.038 0.000 2.970 0.022
H41 #17 H33 #16 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H42 #18 SI1 #1 3.727 0.023 0.189 -0.167 0.000 4.290 0.033
H42 #18 C5 #7 2.566 0.809 1.309 -0.500 0.000 3.599 0.028
H43 #19 SI1 #1 3.176 0.613 1.080 -0.467 0.000 4.290 0.033
H43 #19 C2 #4 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028
H43 #19 C5 #7 2.734 0.367 0.700 -0.333 0.000 3.599 0.028
H43 #19 H22 #12 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022
H51 #20 SI1 #1 2.976 1.299 2.005 -0.707 0.000 4.290 0.033
H51 #20 C1 #3 2.919 0.130 0.349 -0.219 0.000 3.599 0.028
H51 #20 C2 #4 3.874 -0.024 0.011 -0.035 0.000 3.599 0.028
H51 #20 C4 #6 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028
H51 #20 H12 #9 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H51 #20 H13 #10 3.029 -0.021 0.017 -0.038 0.000 2.970 0.022
H52 #21 SI1 #1 3.176 0.613 1.080 -0.467 0.000 4.290 0.033
H52 #21 C2 #4 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028
H52 #21 C4 #6 2.734 0.367 0.700 -0.333 0.000 3.599 0.028
H52 #21 H23 #13 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022
H52 #21 H42 #18 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022
H52 #21 H43 #19 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H53 #22 SI1 #1 3.727 0.023 0.189 -0.167 0.000 4.290 0.033
H53 #22 C4 #6 2.566 0.809 1.309 -0.499 0.000 3.599 0.028
H53 #22 H42 #18 2.260 0.277 0.530 -0.253 0.000 2.970 0.022
H53 #22 H43 #19 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,2-DICHLORO-N-(CHLORO-(DIMETHYLAMINO)-METHYLENE)-MALONAMOY 981051410
New Structure Name/Conformational Index: DICYOD
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL
O1 #5 O=C O2 #6 O=CN N1 #7 N=C N2 #8 NC=N
C1 #9 C=O C2 #10 CR C3 #11 C=ON C4 #12 C=N
C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR
H51 #17 HC H52 #18 HC H61 #19 HC H62 #20 HC
H63 #21 HC H71 #22 HC H72 #23 HC H81 #24 HC
H82 #25 HC H83 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12
O1 #5 7 O2 #6 7 N1 #7 9 N2 #8 40
C1 #9 3 C2 #10 1 C3 #11 3 C4 #12 3
C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1
H51 #17 5 H52 #18 5 H61 #19 5 H62 #20 5
H63 #21 5 H71 #22 5 H72 #23 5 H81 #24 5
H82 #25 5 H83 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000
O1 #5 0.000 O2 #6 0.000 N1 #7 0.000 N2 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000
H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000
H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.209 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.209
O1 #5 -0.570 O2 #6 -0.570 N1 #7 -0.661 N2 #8 -0.788
C1 #9 0.718 C2 #10 0.702 C3 #11 0.720 C4 #12 0.709
C5 #13 0.369 C6 #14 0.000 C7 #15 0.369 C8 #16 0.000
H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000
H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 14.86819
Bond Stretching 2.29521
Angle Bending 7.87683
Out-of-Plane Bending 0.19974
Stretch-Bend 0.44621
Bond Torsion
Rotatable Bonds 2.83032
Ring Bonds 0.00000
Total Torsion 2.83032
Nonbonded
vdW Repulsion 55.67966
vdW Attraction -35.18160
Net vdW 20.49805
Electrostatic -19.27817
RMS gradient = 2.91E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #9 12 3 0 1.759 1.715 0.044 0.432 3.449
CL2 #2 C2 #10 12 1 0 1.804 1.773 0.031 0.193 2.974
CL3 #3 C2 #10 12 1 0 1.796 1.773 0.023 0.112 2.974
CL4 #4 C4 #12 12 3 0 1.730 1.715 0.015 0.054 3.449
O1 #5 C1 #9 7 3 0 1.231 1.222 0.009 0.076 12.950
O2 #6 C3 #11 7 3 0 1.229 1.222 0.007 0.040 12.950
N1 #7 C3 #11 9 3 1 1.378 1.364 0.014 0.084 6.273
N1 #7 C4 #12 9 3 0 1.301 1.290 0.011 0.079 10.077
N2 #8 C4 #12 40 3 0 1.388 1.370 0.018 0.131 6.110
N2 #8 C5 #13 40 1 0 1.465 1.446 0.019 0.121 4.922
N2 #8 C7 #15 40 1 0 1.468 1.446 0.022 0.160 4.922
C1 #9 C2 #10 3 1 0 1.523 1.492 0.031 0.281 4.190
C2 #10 C3 #11 1 3 0 1.530 1.492 0.038 0.408 4.190
C5 #13 C6 #14 1 1 0 1.521 1.508 0.013 0.051 4.258
C5 #13 H51 #17 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #13 H52 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #14 H61 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #14 H62 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #14 H63 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #15 C8 #16 1 1 0 1.521 1.508 0.013 0.049 4.258
C7 #15 H71 #22 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #15 H72 #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #16 H81 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #16 H82 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #16 H83 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.2952
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 N1 #7 C4 3 9 3 1 119.414 111.488 7.926 1.566 1.204
C4 N2 #8 C5 3 40 1 0 124.580 118.319 6.261 0.827 1.007
C4 N2 #8 C7 3 40 1 0 120.106 118.319 1.787 0.070 1.007
C5 N2 #8 C7 1 40 1 0 115.292 113.703 1.589 0.058 1.064
CL1 C1 #9 O1 12 3 7 0 122.618 130.049 -7.431 1.253 0.984
CL1 C1 #9 C2 12 3 1 0 113.649 113.972 -0.323 0.002 1.007
O1 C1 #9 C2 7 3 1 0 123.702 124.410 -0.708 0.010 0.938
CL2 C2 #10 CL3 12 1 12 0 107.219 110.422 -3.203 0.252 1.096
CL2 C2 #10 C1 12 1 3 0 110.314 106.064 4.250 0.436 1.136
CL2 C2 #10 C3 12 1 3 0 107.830 106.064 1.766 0.077 1.136
CL3 C2 #10 C1 12 1 3 0 108.071 106.064 2.007 0.099 1.136
CL3 C2 #10 C3 12 1 3 0 111.358 106.064 5.294 0.672 1.136
C1 C2 #10 C3 3 1 3 0 111.951 111.746 0.205 0.001 0.974
O2 C3 #11 N1 7 3 9 1 122.014 127.084 -5.070 0.669 1.147
O2 C3 #11 C2 7 3 1 0 123.318 124.410 -1.092 0.025 0.938
N1 C3 #11 C2 9 3 1 1 114.488 115.132 -0.644 0.009 1.038
CL4 C4 #12 N1 12 3 9 0 121.478 118.046 3.432 0.266 1.056
CL4 C4 #12 N2 12 3 40 0 116.888 115.284 1.604 0.061 1.095
N1 C4 #12 N2 9 3 40 0 121.609 128.078 -6.469 0.809 0.844
N2 C5 #13 C6 40 1 1 0 110.657 108.678 1.979 0.096 1.130
N2 C5 #13 H51 40 1 5 0 110.074 109.870 0.204 0.001 0.719
N2 C5 #13 H52 40 1 5 0 111.634 109.870 1.764 0.048 0.719
C6 C5 #13 H51 1 1 5 0 108.727 110.549 -1.822 0.047 0.636
C6 C5 #13 H52 1 1 5 0 110.569 110.549 0.020 0.000 0.636
H51 C5 #13 H52 5 1 5 0 104.999 108.836 -3.837 0.171 0.516
C5 C6 #14 H61 1 1 5 0 111.663 110.549 1.114 0.017 0.636
C5 C6 #14 H62 1 1 5 0 110.224 110.549 -0.325 0.001 0.636
C5 C6 #14 H63 1 1 5 0 111.033 110.549 0.484 0.003 0.636
H61 C6 #14 H62 5 1 5 0 108.092 108.836 -0.744 0.006 0.516
H61 C6 #14 H63 5 1 5 0 107.627 108.836 -1.209 0.017 0.516
H62 C6 #14 H63 5 1 5 0 108.066 108.836 -0.770 0.007 0.516
N2 C7 #15 C8 40 1 1 0 110.646 108.678 1.968 0.095 1.130
N2 C7 #15 H71 40 1 5 0 110.763 109.870 0.893 0.012 0.719
N2 C7 #15 H72 40 1 5 0 110.385 109.870 0.515 0.004 0.719
C8 C7 #15 H71 1 1 5 0 110.041 110.549 -0.508 0.004 0.636
C8 C7 #15 H72 1 1 5 0 109.237 110.549 -1.312 0.024 0.636
H71 C7 #15 H72 5 1 5 0 105.645 108.836 -3.191 0.118 0.516
C7 C8 #16 H81 1 1 5 0 111.401 110.549 0.852 0.010 0.636
C7 C8 #16 H82 1 1 5 0 110.255 110.549 -0.294 0.001 0.636
C7 C8 #16 H83 1 1 5 0 111.106 110.549 0.557 0.004 0.636
H81 C8 #16 H82 5 1 5 0 108.072 108.836 -0.764 0.007 0.516
H81 C8 #16 H83 5 1 5 0 107.736 108.836 -1.100 0.014 0.516
H82 C8 #16 H83 5 1 5 0 108.144 108.836 -0.692 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8768
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 N1 #7 C4 3 9 3 1 119.414 7.926 0.014 0.083 0.300
C4 N1 #7 C3 3 9 3 1 119.414 7.926 0.011 0.063 0.300
C4 N2 #8 C5 3 40 1 0 124.580 6.261 0.018 0.083 0.300
C5 N2 #8 C4 1 40 3 0 124.580 6.261 0.019 0.089 0.300
C4 N2 #8 C7 3 40 1 0 120.106 1.787 0.018 0.024 0.300
C7 N2 #8 C4 1 40 3 0 120.106 1.787 0.022 0.029 0.300
C5 N2 #8 C7 1 40 1 0 115.292 1.589 0.019 0.023 0.300
C7 N2 #8 C5 1 40 1 0 115.292 1.589 0.022 0.026 0.300
CL1 C1 #9 O1 12 3 7 0 122.618 -7.431 0.044 -0.407 0.500
O1 C1 #9 CL1 7 3 12 0 122.618 -7.431 0.009 -0.051 0.300
CL1 C1 #9 C2 12 3 1 0 113.649 -0.323 0.044 -0.018 0.500
C2 C1 #9 CL1 1 3 12 0 113.649 -0.323 0.031 -0.008 0.300
O1 C1 #9 C2 7 3 1 0 123.702 -0.708 0.009 -0.014 0.856
C2 C1 #9 O1 1 3 7 0 123.702 -0.708 0.031 -0.009 0.154
CL2 C2 #10 CL3 12 1 12 0 107.219 -3.203 0.031 -0.127 0.508
CL3 C2 #10 CL2 12 1 12 0 107.219 -3.203 0.023 -0.096 0.508
CL2 C2 #10 C1 12 1 3 0 110.314 4.250 0.031 0.165 0.500
C1 C2 #10 CL2 3 1 12 0 110.314 4.250 0.031 0.101 0.300
CL2 C2 #10 C3 12 1 3 0 107.830 1.766 0.031 0.069 0.500
C3 C2 #10 CL2 3 1 12 0 107.830 1.766 0.038 0.051 0.300
CL3 C2 #10 C1 12 1 3 0 108.071 2.007 0.023 0.059 0.500
C1 C2 #10 CL3 3 1 12 0 108.071 2.007 0.031 0.048 0.300
CL3 C2 #10 C3 12 1 3 0 111.358 5.294 0.023 0.156 0.500
C3 C2 #10 CL3 3 1 12 0 111.358 5.294 0.038 0.152 0.300
C1 C2 #10 C3 3 1 3 0 111.951 0.205 0.031 0.005 0.300
C3 C2 #10 C1 3 1 3 0 111.951 0.205 0.038 0.006 0.300
O2 C3 #11 N1 7 3 9 2 122.014 -5.070 0.007 -0.025 0.300
N1 C3 #11 O2 9 3 7 2 122.014 -5.070 0.014 -0.053 0.300
O2 C3 #11 C2 7 3 1 0 123.318 -1.092 0.007 -0.015 0.856
C2 C3 #11 O2 1 3 7 0 123.318 -1.092 0.038 -0.016 0.154
N1 C3 #11 C2 9 3 1 2 114.488 -0.644 0.014 -0.007 0.300
C2 C3 #11 N1 1 3 9 2 114.488 -0.644 0.038 -0.019 0.300
CL4 C4 #12 N1 12 3 9 0 121.478 3.432 0.015 0.064 0.500
N1 C4 #12 CL4 9 3 12 0 121.478 3.432 0.011 0.027 0.300
CL4 C4 #12 N2 12 3 40 0 116.888 1.604 0.015 0.030 0.500
N2 C4 #12 CL4 40 3 12 0 116.888 1.604 0.018 0.021 0.300
N1 C4 #12 N2 9 3 40 0 121.609 -6.469 0.011 -0.116 0.680
N2 C4 #12 N1 40 3 9 0 121.609 -6.469 0.018 -0.074 0.260
N2 C5 #13 C6 40 1 1 0 110.657 1.979 0.019 0.028 0.300
C6 C5 #13 N2 1 1 40 0 110.657 1.979 0.013 0.020 0.300
N2 C5 #13 H51 40 1 5 0 110.074 0.204 0.019 0.003 0.335
H51 C5 #13 N2 5 1 40 0 110.074 0.204 0.004 0.000 0.023
N2 C5 #13 H52 40 1 5 0 111.634 1.764 0.019 0.028 0.335
H52 C5 #13 N2 5 1 40 0 111.634 1.764 0.002 0.000 0.023
C6 C5 #13 H51 1 1 5 0 108.727 -1.822 0.013 -0.014 0.227
H51 C5 #13 C6 5 1 1 0 108.727 -1.822 0.004 -0.001 0.070
C6 C5 #13 H52 1 1 5 0 110.569 0.020 0.013 0.000 0.227
H52 C5 #13 C6 5 1 1 0 110.569 0.020 0.002 0.000 0.070
H51 C5 #13 H52 5 1 5 0 104.999 -3.837 0.004 -0.005 0.115
H52 C5 #13 H51 5 1 5 0 104.999 -3.837 0.002 -0.002 0.115
C5 C6 #14 H61 1 1 5 0 111.663 1.114 0.013 0.008 0.227
H61 C6 #14 C5 5 1 1 0 111.663 1.114 0.001 0.000 0.070
C5 C6 #14 H62 1 1 5 0 110.224 -0.325 0.013 -0.002 0.227
H62 C6 #14 C5 5 1 1 0 110.224 -0.325 0.001 0.000 0.070
C5 C6 #14 H63 1 1 5 0 111.033 0.484 0.013 0.004 0.227
H63 C6 #14 C5 5 1 1 0 111.033 0.484 0.002 0.000 0.070
H61 C6 #14 H62 5 1 5 0 108.092 -0.744 0.001 0.000 0.115
H62 C6 #14 H61 5 1 5 0 108.092 -0.744 0.001 0.000 0.115
H61 C6 #14 H63 5 1 5 0 107.627 -1.209 0.001 0.000 0.115
H63 C6 #14 H61 5 1 5 0 107.627 -1.209 0.002 -0.001 0.115
H62 C6 #14 H63 5 1 5 0 108.066 -0.770 0.001 0.000 0.115
H63 C6 #14 H62 5 1 5 0 108.066 -0.770 0.002 0.000 0.115
N2 C7 #15 C8 40 1 1 0 110.646 1.968 0.022 0.032 0.300
C8 C7 #15 N2 1 1 40 0 110.646 1.968 0.013 0.019 0.300
N2 C7 #15 H71 40 1 5 0 110.763 0.893 0.022 0.016 0.335
H71 C7 #15 N2 5 1 40 0 110.763 0.893 0.003 0.000 0.023
N2 C7 #15 H72 40 1 5 0 110.385 0.515 0.022 0.009 0.335
H72 C7 #15 N2 5 1 40 0 110.385 0.515 0.004 0.000 0.023
C8 C7 #15 H71 1 1 5 0 110.041 -0.508 0.013 -0.004 0.227
H71 C7 #15 C8 5 1 1 0 110.041 -0.508 0.003 0.000 0.070
C8 C7 #15 H72 1 1 5 0 109.237 -1.312 0.013 -0.010 0.227
H72 C7 #15 C8 5 1 1 0 109.237 -1.312 0.004 -0.001 0.070
H71 C7 #15 H72 5 1 5 0 105.645 -3.191 0.003 -0.003 0.115
H72 C7 #15 H71 5 1 5 0 105.645 -3.191 0.004 -0.004 0.115
C7 C8 #16 H81 1 1 5 0 111.401 0.852 0.013 0.006 0.227
H81 C8 #16 C7 5 1 1 0 111.401 0.852 0.002 0.000 0.070
C7 C8 #16 H82 1 1 5 0 110.255 -0.294 0.013 -0.002 0.227
H82 C8 #16 C7 5 1 1 0 110.255 -0.294 0.001 0.000 0.070
C7 C8 #16 H83 1 1 5 0 111.106 0.557 0.013 0.004 0.227
H83 C8 #16 C7 5 1 1 0 111.106 0.557 0.002 0.000 0.070
H81 C8 #16 H82 5 1 5 0 108.072 -0.764 0.002 0.000 0.115
H82 C8 #16 H81 5 1 5 0 108.072 -0.764 0.001 0.000 0.115
H81 C8 #16 H83 5 1 5 0 107.736 -1.100 0.002 -0.001 0.115
H83 C8 #16 H81 5 1 5 0 107.736 -1.100 0.002 -0.001 0.115
H82 C8 #16 H83 5 1 5 0 108.144 -0.692 0.001 0.000 0.115
H83 C8 #16 H82 5 1 5 0 108.144 -0.692 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4462
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N2 C5 C7 #15 3 40 1 1 -1.561 0.000 -0.005
C4 N2 C7 C5 #13 3 40 1 1 1.486 0.000 -0.005
C5 N2 C7 C4 #12 1 40 1 3 -1.422 0.000 -0.005
CL1 C1 O1 C2 #10 12 3 7 1 -1.778 0.009 0.130
CL1 C1 C2 O1 #5 12 3 1 7 1.635 0.008 0.130
O1 C1 C2 CL1 #1 7 3 1 12 -1.800 0.009 0.130
O2 C3 N1 C2 #10 7 3 9 1 -4.308 0.053 0.130
O2 C3 C2 N1 #7 7 3 1 9 4.371 0.054 0.130
N1 C3 C2 O2 #6 9 3 1 7 -4.013 0.046 0.130
CL4 C4 N1 N2 #8 12 3 9 40 -1.603 0.007 0.130
CL4 C4 N2 N1 #7 12 3 40 9 1.533 0.007 0.130
N1 C4 N2 CL4 #4 9 3 40 12 -1.606 0.007 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1997
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #9 C2 #10 CL2 12 3 1 12 0 170.808 0.027 0.000 0.400 0.300
CL1 C1 #9 C2 #10 CL3 12 3 1 12 0 -72.266 0.393 0.000 0.400 0.300
CL1 C1 #9 C2 #10 C3 12 3 1 3 0 50.727 0.257 0.000 0.400 0.300
CL2 C2 #10 C1 #9 O1 12 1 3 7 0 -11.156 0.382 0.000 0.400 0.400
CL2 C2 #10 C3 #11 O2 12 1 3 7 0 119.829 0.701 0.000 0.400 0.400
CL2 C2 #10 C3 #11 N1 12 1 3 9 2 -64.976 0.416 0.000 0.500 0.350
CL3 C2 #10 C1 #9 O1 12 1 3 7 0 105.769 0.717 0.000 0.400 0.400
CL3 C2 #10 C3 #11 O2 12 1 3 7 0 2.462 0.399 0.000 0.400 0.400
CL3 C2 #10 C3 #11 N1 12 1 3 9 2 177.658 0.002 0.000 0.500 0.350
CL4 C4 #12 N1 #7 C3 12 3 9 3 0 -3.192 0.050 0.000 16.000 0.000
CL4 C4 #12 N2 #8 C5 12 3 40 1 0 2.423 0.007 0.000 3.900 0.000
CL4 C4 #12 N2 #8 C7 12 3 40 1 0 -179.382 0.000 0.000 3.900 0.000
O1 C1 #9 C2 #10 C3 7 3 1 3 0 -131.238 0.593 0.000 0.400 0.400
O2 C3 #11 N1 #7 C4 7 3 9 3 1 -66.373 1.511 0.000 1.800 0.000
O2 C3 #11 C2 #10 C1 7 3 1 3 0 -118.649 0.708 0.000 0.400 0.400
N1 C3 #11 C2 #10 C1 9 3 1 3 2 56.546 0.351 0.000 0.500 0.350
N1 C4 #12 N2 #8 C5 9 3 40 1 0 -179.377 0.000 0.000 3.900 0.000
N1 C4 #12 N2 #8 C7 9 3 40 1 0 -1.182 0.002 0.000 3.900 0.000
N2 C4 #12 N1 #7 C3 40 3 9 3 0 178.691 0.008 0.000 16.000 0.000
N2 C5 #13 C6 #14 H61 40 1 1 5 0 60.588 0.000 0.000 0.000 0.300
N2 C5 #13 C6 #14 H62 40 1 1 5 0 -179.251 0.000 0.000 0.000 0.300
N2 C5 #13 C6 #14 H63 40 1 1 5 0 -59.532 0.000 0.000 0.000 0.300
N2 C7 #15 C8 #16 H81 40 1 1 5 0 60.824 0.000 0.000 0.000 0.300
N2 C7 #15 C8 #16 H82 40 1 1 5 0 -179.191 0.000 0.000 0.000 0.300
N2 C7 #15 C8 #16 H83 40 1 1 5 0 -59.308 0.000 0.000 0.000 0.300
C2 C3 #11 N1 #7 C4 1 3 9 3 1 118.362 1.394 0.000 1.800 0.000
C4 N2 #8 C5 #13 C6 3 40 1 1 0 -87.969 0.112 0.000 0.000 0.250
C4 N2 #8 C5 #13 H51 3 40 1 5 0 151.827 0.113 0.000 0.000 0.250
C4 N2 #8 C5 #13 H52 3 40 1 5 0 35.636 0.089 0.000 0.000 0.250
C4 N2 #8 C7 #15 C8 3 40 1 1 0 -84.522 0.090 0.000 0.000 0.250
C4 N2 #8 C7 #15 H71 3 40 1 5 0 37.788 0.075 0.000 0.000 0.250
C4 N2 #8 C7 #15 H72 3 40 1 5 0 154.439 0.096 0.000 0.000 0.250
C5 N2 #8 C7 #15 C8 1 40 1 1 0 93.834 0.150 0.000 0.000 0.250
C5 N2 #8 C7 #15 H71 1 40 1 5 0 -143.856 0.165 0.000 0.000 0.250
C5 N2 #8 C7 #15 H72 1 40 1 5 0 -27.205 0.143 0.000 0.000 0.250
C6 C5 #13 N2 #8 C7 1 1 40 1 0 93.758 0.149 0.000 0.000 0.250
C7 N2 #8 C5 #13 H51 1 40 1 5 0 -26.446 0.148 0.000 0.000 0.250
C7 N2 #8 C5 #13 H52 1 40 1 5 0 -142.637 0.172 0.000 0.000 0.250
H51 C5 #13 C6 #14 H61 5 1 1 5 0 -178.406 0.000 0.284 -1.386 0.314
H51 C5 #13 C6 #14 H62 5 1 1 5 0 -58.245 -0.785 0.284 -1.386 0.314
H51 C5 #13 C6 #14 H63 5 1 1 5 0 61.474 -0.860 0.284 -1.386 0.314
H52 C5 #13 C6 #14 H61 5 1 1 5 0 -63.628 -0.905 0.284 -1.386 0.314
H52 C5 #13 C6 #14 H62 5 1 1 5 0 56.533 -0.742 0.284 -1.386 0.314
H52 C5 #13 C6 #14 H63 5 1 1 5 0 176.251 -0.003 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H81 5 1 1 5 0 -61.907 -0.869 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H82 5 1 1 5 0 58.078 -0.781 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H83 5 1 1 5 0 177.961 -0.001 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H81 5 1 1 5 0 -177.459 -0.001 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H82 5 1 1 5 0 -57.474 -0.766 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H83 5 1 1 5 0 62.409 -0.880 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 2.8303
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
4.050 20.498 55.680 -35.182 -19.278 2.830
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL2 #2 CL1 #1 4.358 -0.243 0.121 -0.364 3.425 4.089 0.276
CL3 #3 CL1 #1 3.406 0.737 2.550 -1.813 4.368 4.089 0.276
CL4 #4 CL2 #2 3.739 -0.143 0.847 -0.990 5.312 4.089 0.276
CL4 #4 CL3 #3 5.005 -0.127 0.019 -0.146 3.982 4.089 0.276
O1 #5 CL2 #2 2.922 1.677 3.198 -1.521 13.853 3.845 0.128
O1 #5 CL3 #3 3.543 -0.080 0.358 -0.438 11.457 3.845 0.128
O2 #6 CL1 #1 3.626 -0.107 0.269 -0.377 10.762 3.845 0.128
O2 #6 CL2 #2 3.655 -0.114 0.243 -0.357 11.111 3.845 0.128
O2 #6 CL3 #3 2.932 1.598 3.085 -1.487 13.806 3.845 0.128
O2 #6 CL4 #4 3.061 0.828 1.956 -1.127 12.715 3.845 0.128
N1 #7 CL1 #1 3.507 0.007 0.604 -0.597 12.896 3.952 0.137
N1 #7 CL2 #2 3.121 1.012 2.281 -1.269 15.055 3.952 0.137
N1 #7 CL3 #3 4.020 -0.135 0.110 -0.246 11.731 3.952 0.137
N1 #7 O1 #5 3.730 -0.070 0.055 -0.126 33.100 3.655 0.072
N2 #8 CL2 #2 4.585 -0.090 0.023 -0.113 16.377 3.995 0.139
N2 #8 O2 #6 4.229 -0.047 0.013 -0.060 34.863 3.717 0.070
C1 #9 O2 #6 3.484 -0.042 0.180 -0.222 -28.840 3.776 0.066
C1 #9 N1 #7 2.958 0.900 1.716 -0.816 -39.297 3.892 0.069
C2 #10 CL4 #4 3.938 -0.135 0.175 -0.309 -12.216 4.017 0.136
C3 #11 CL1 #1 3.092 1.602 3.141 -1.539 -11.928 4.038 0.136
C3 #11 CL4 #4 2.895 3.701 6.048 -2.347 -12.728 4.038 0.136
C3 #11 O1 #5 3.564 -0.055 0.136 -0.192 -28.284 3.776 0.066
C3 #11 N2 #8 3.604 -0.037 0.212 -0.249 -38.683 3.938 0.070
C4 #12 CL1 #1 4.808 -0.073 0.014 -0.087 -10.129 4.038 0.136
C4 #12 CL2 #2 3.566 0.024 0.638 -0.614 -18.884 4.038 0.136
C4 #12 CL3 #3 4.923 -0.064 0.010 -0.074 -13.729 4.038 0.136
C4 #12 O2 #6 2.922 0.661 1.352 -0.691 -33.862 3.776 0.066
C4 #12 C1 #9 4.143 -0.064 0.041 -0.105 40.320 3.984 0.068
C4 #12 C2 #10 3.428 0.055 0.403 -0.347 35.645 3.961 0.068
C5 #13 CL4 #4 3.021 2.043 3.765 -1.722 -6.257 4.017 0.136
C5 #13 N1 #7 3.710 -0.065 0.117 -0.182 -16.159 3.867 0.069
C6 #14 CL4 #4 3.538 0.034 0.655 -0.622 0.000 4.017 0.136
C6 #14 N1 #7 4.452 -0.044 0.011 -0.055 0.000 3.867 0.069
C6 #14 C4 #12 3.316 0.160 0.591 -0.431 0.000 3.961 0.068
C7 #15 CL4 #4 4.044 -0.136 0.125 -0.260 -4.692 4.017 0.136
C7 #15 N1 #7 2.810 1.601 2.693 -1.092 -21.244 3.867 0.069
C7 #15 C3 #11 4.188 -0.061 0.033 -0.094 20.826 3.961 0.068
C7 #15 C6 #14 3.308 0.147 0.568 -0.421 0.000 3.938 0.068
C8 #16 CL4 #4 4.753 -0.075 0.015 -0.090 0.000 4.017 0.136
C8 #16 N1 #7 3.361 0.045 0.391 -0.345 0.000 3.867 0.069
C8 #16 C4 #12 3.230 0.285 0.795 -0.510 0.000 3.961 0.068
C8 #16 C5 #13 3.309 0.146 0.566 -0.421 0.000 3.938 0.068
C8 #16 C6 #14 4.495 -0.045 0.012 -0.057 0.000 3.938 0.068
H51 #17 CL4 #4 4.038 -0.043 0.018 -0.061 0.000 3.713 0.053
H51 #17 C4 #12 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027
H51 #17 C7 #15 2.543 0.895 1.424 -0.529 0.000 3.599 0.028
H51 #17 C8 #16 3.065 0.041 0.201 -0.160 0.000 3.599 0.028
H52 #18 CL4 #4 2.674 1.351 2.228 -0.877 0.000 3.713 0.053
H52 #18 C4 #12 2.740 0.398 0.739 -0.341 0.000 3.633 0.027
H52 #18 C7 #15 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H61 #19 CL4 #4 3.022 0.229 0.629 -0.401 0.000 3.713 0.053
H61 #19 N2 #8 2.740 0.329 0.655 -0.326 0.000 3.563 0.030
H61 #19 C4 #12 3.145 0.022 0.163 -0.140 0.000 3.633 0.027
H61 #19 C7 #15 3.802 -0.025 0.014 -0.039 0.000 3.599 0.028
H61 #19 H51 #17 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H61 #19 H52 #18 2.548 0.025 0.141 -0.117 0.000 2.970 0.022
H62 #20 N2 #8 3.404 -0.027 0.053 -0.080 0.000 3.563 0.030
H62 #20 H51 #17 2.466 0.062 0.206 -0.144 0.000 2.970 0.022
H62 #20 H52 #18 2.482 0.053 0.191 -0.138 0.000 2.970 0.022
H63 #21 N2 #8 2.723 0.360 0.699 -0.340 0.000 3.563 0.030
H63 #21 C4 #12 3.714 -0.027 0.021 -0.047 0.000 3.633 0.027
H63 #21 C7 #15 3.107 0.025 0.171 -0.146 0.000 3.599 0.028
H63 #21 H51 #17 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H63 #21 H52 #18 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H71 #22 N1 #7 2.544 0.691 1.171 -0.480 0.000 3.489 0.031
H71 #22 C3 #11 3.851 -0.025 0.013 -0.037 0.000 3.633 0.027
H71 #22 C4 #12 2.657 0.587 1.002 -0.415 0.000 3.633 0.027
H71 #22 C5 #13 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028
H72 #23 C4 #12 3.348 -0.017 0.077 -0.094 0.000 3.633 0.027
H72 #23 C5 #13 2.553 0.857 1.374 -0.516 0.000 3.599 0.028
H72 #23 C6 #14 3.068 0.040 0.198 -0.158 0.000 3.599 0.028
H72 #23 H51 #17 2.328 0.178 0.388 -0.209 0.000 2.970 0.022
H72 #23 H63 #21 2.602 0.009 0.111 -0.102 0.000 2.970 0.022
H81 #24 N1 #7 2.886 0.097 0.311 -0.214 0.000 3.489 0.031
H81 #24 N2 #8 2.739 0.330 0.657 -0.327 0.000 3.563 0.030
H81 #24 C4 #12 3.031 0.070 0.249 -0.178 0.000 3.633 0.027
H81 #24 C5 #13 3.802 -0.025 0.014 -0.039 0.000 3.599 0.028
H81 #24 H71 #22 2.526 0.033 0.156 -0.124 0.000 2.970 0.022
H81 #24 H72 #23 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H82 #25 N2 #8 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030
H82 #25 H71 #22 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H82 #25 H72 #23 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
H83 #26 N2 #8 2.723 0.359 0.698 -0.339 0.000 3.563 0.030
H83 #26 C4 #12 3.646 -0.027 0.026 -0.054 0.000 3.633 0.027
H83 #26 C5 #13 3.108 0.025 0.171 -0.146 0.000 3.599 0.028
H83 #26 H51 #17 2.604 0.008 0.110 -0.102 0.000 2.970 0.022
H83 #26 H71 #22 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H83 #26 H72 #23 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-(1',2'-DIHYDROXY-2'-METHOXYCARBONYLETHYL)-ISOXAZOLINE 981051410
New Structure Name/Conformational Index: DIDYOE
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OR O3 #3 OR O4 #4 O=CO
O5 #5 OC=O N2 #6 N=C C3 #7 C=N C4 #8 CR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 COO
C9 #13 CR H2 #14 HOR H3 #15 HOR H31 #16 HC
H41 #17 HC H42 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 6 O4 #4 7
O5 #5 6 N2 #6 9 C3 #7 3 C4 #8 1
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 3
C9 #13 1 H2 #14 21 H3 #15 21 H31 #16 5
H41 #17 5 H42 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H91 #22 5 H92 #23 5 H93 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
O5 #5 0.000 N2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 H2 #14 0.000 H3 #15 0.000 H31 #16 0.000
H41 #17 0.000 H42 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.217 O2 #2 -0.680 O3 #3 -0.680 O4 #4 -0.570
O5 #5 -0.430 N2 #6 -0.513 C3 #7 0.329 C4 #8 0.061
C5 #9 0.280 C6 #10 0.280 C7 #11 0.341 C8 #12 0.659
C9 #13 0.280 H2 #14 0.400 H3 #15 0.400 H31 #16 0.060
H41 #17 0.000 H42 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 60.09140
Bond Stretching 1.91734
Angle Bending 5.78356
Out-of-Plane Bending 0.10630
Stretch-Bend 0.39606
Bond Torsion
Rotatable Bonds 3.36384
Ring Bonds 4.01377
Total Torsion 7.37761
Nonbonded
vdW Repulsion 32.74163
vdW Attraction -19.98768
Net vdW 12.75395
Electrostatic 31.75659
RMS gradient = 2.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N2 #6 6 9 0 1.415 1.395 0.020 0.127 4.491
O1 #1 C5 #9 6 1 0 1.436 1.418 0.018 0.116 5.047
O2 #2 C6 #10 6 1 0 1.441 1.418 0.023 0.186 5.047
O2 #2 H2 #14 6 21 0 0.981 0.972 0.009 0.042 7.794
O3 #3 C7 #11 6 1 0 1.438 1.418 0.020 0.140 5.047
O3 #3 H3 #15 6 21 0 0.978 0.972 0.006 0.019 7.794
O4 #4 C8 #12 7 3 0 1.223 1.222 0.001 0.001 12.950
O5 #5 C8 #12 6 3 0 1.370 1.355 0.015 0.089 5.801
O5 #5 C9 #13 6 1 0 1.429 1.418 0.011 0.043 5.047
N2 #6 C3 #7 9 3 0 1.289 1.290 -0.001 0.001 10.077
C3 #7 C4 #8 3 1 0 1.478 1.492 -0.014 0.057 4.190
C3 #7 H31 #16 3 5 0 1.099 1.101 -0.002 0.002 4.650
C4 #8 C5 #9 1 1 0 1.514 1.508 0.006 0.010 4.258
C4 #8 H41 #17 1 5 0 1.091 1.093 -0.002 0.001 4.766
C4 #8 H42 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 C6 #10 1 1 0 1.540 1.508 0.032 0.296 4.258
C5 #9 H5 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #10 C7 #11 1 1 0 1.538 1.508 0.030 0.261 4.258
C6 #10 H6 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #11 C8 #12 1 3 0 1.535 1.492 0.043 0.519 4.190
C7 #11 H7 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #13 H91 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #13 H92 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #13 H93 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.9173
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 O1 #1 C5 9 6 1 0 107.905 106.496 1.409 0.070 1.628
C6 O2 #2 H2 1 6 21 0 105.280 106.503 -1.223 0.026 0.793
C7 O3 #3 H3 1 6 21 0 105.546 106.503 -0.957 0.016 0.793
C8 O5 #5 C9 3 6 1 0 113.748 108.055 5.693 0.630 0.923
O1 N2 #6 C3 6 9 3 0 106.702 106.872 -0.170 0.001 1.579
N2 C3 #7 C4 9 3 1 0 115.592 119.788 -4.196 0.389 0.978
N2 C3 #7 H31 9 3 5 0 123.464 119.491 3.973 0.210 0.623
C4 C3 #7 H31 1 3 5 0 120.897 117.280 3.617 0.226 0.808
C3 C4 #8 C5 3 1 1 0 98.232 107.517 -9.285 1.564 0.777
C3 C4 #8 H41 3 1 5 0 112.112 108.385 3.727 0.193 0.650
C3 C4 #8 H42 3 1 5 0 108.192 108.385 -0.193 0.001 0.650
C5 C4 #8 H41 1 1 5 0 115.198 110.549 4.649 0.292 0.636
C5 C4 #8 H42 1 1 5 0 112.676 110.549 2.127 0.062 0.636
H41 C4 #8 H42 5 1 5 0 109.803 108.836 0.967 0.011 0.516
O1 C5 #9 C4 6 1 1 0 104.593 108.133 -3.540 0.279 0.992
O1 C5 #9 C6 6 1 1 0 109.999 108.133 1.866 0.075 0.992
O1 C5 #9 H5 6 1 5 0 109.174 108.577 0.597 0.006 0.781
C4 C5 #9 C6 1 1 1 0 113.246 109.608 3.638 0.241 0.851
C4 C5 #9 H5 1 1 5 0 109.564 110.549 -0.985 0.014 0.636
C6 C5 #9 H5 1 1 5 0 110.083 110.549 -0.466 0.003 0.636
O2 C6 #10 C5 6 1 1 0 108.424 108.133 0.291 0.002 0.992
O2 C6 #10 C7 6 1 1 0 109.174 108.133 1.041 0.023 0.992
O2 C6 #10 H6 6 1 5 0 107.912 108.577 -0.665 0.008 0.781
C5 C6 #10 C7 1 1 1 0 111.310 109.608 1.702 0.053 0.851
C5 C6 #10 H6 1 1 5 0 109.447 110.549 -1.102 0.017 0.636
C7 C6 #10 H6 1 1 5 0 110.486 110.549 -0.063 0.000 0.636
O3 C7 #11 C6 6 1 1 0 107.475 108.133 -0.658 0.009 0.992
O3 C7 #11 C8 6 1 3 0 113.203 104.112 9.091 0.896 0.528
O3 C7 #11 H7 6 1 5 0 107.907 108.577 -0.670 0.008 0.781
C6 C7 #11 C8 1 1 3 0 110.368 107.517 2.851 0.136 0.777
C6 C7 #11 H7 1 1 5 0 111.943 110.549 1.394 0.027 0.636
C8 C7 #11 H7 3 1 5 0 105.992 108.385 -2.393 0.083 0.650
O4 C8 #12 O5 7 3 6 0 124.753 124.425 0.328 0.003 1.155
O4 C8 #12 C7 7 3 1 0 125.700 124.410 1.290 0.034 0.938
O5 C8 #12 C7 6 3 1 0 109.474 109.716 -0.242 0.001 1.043
O5 C9 #13 H91 6 1 5 0 108.012 108.577 -0.565 0.005 0.781
O5 C9 #13 H92 6 1 5 0 110.555 108.577 1.978 0.066 0.781
O5 C9 #13 H93 6 1 5 0 110.435 108.577 1.858 0.058 0.781
H91 C9 #13 H92 5 1 5 0 108.438 108.836 -0.398 0.002 0.516
H91 C9 #13 H93 5 1 5 0 108.470 108.836 -0.366 0.002 0.516
H92 C9 #13 H93 5 1 5 0 110.840 108.836 2.004 0.045 0.516
TOTAL ANGLE STRAIN ENERGY = 5.7836
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 O1 #1 C5 9 6 1 0 107.905 1.409 0.020 0.021 0.300
C5 O1 #1 N2 1 6 9 0 107.905 1.409 0.018 0.019 0.300
C6 O2 #2 H2 1 6 21 0 105.280 -1.223 0.023 -0.018 0.256
H2 O2 #2 C6 21 6 1 0 105.280 -1.223 0.009 -0.004 0.143
C7 O3 #3 H3 1 6 21 0 105.546 -0.957 0.020 -0.012 0.256
H3 O3 #3 C7 21 6 1 0 105.546 -0.957 0.006 -0.002 0.143
C8 O5 #5 C9 3 6 1 0 113.748 5.693 0.015 0.053 0.252
C9 O5 #5 C8 1 6 3 0 113.748 5.693 0.011 -0.024 -0.153
O1 N2 #6 C3 6 9 3 0 106.702 -0.170 0.020 -0.003 0.300
C3 N2 #6 O1 3 9 6 0 106.702 -0.170 -0.001 0.000 0.300
N2 C3 #7 C4 9 3 1 0 115.592 -4.196 -0.001 0.003 0.300
C4 C3 #7 N2 1 3 9 0 115.592 -4.196 -0.014 0.043 0.300
N2 C3 #7 H31 9 3 5 0 123.464 3.973 -0.001 -0.007 0.669
H31 C3 #7 N2 5 3 9 0 123.464 3.973 -0.002 -0.001 0.037
C4 C3 #7 H31 1 3 5 0 120.897 3.617 -0.014 -0.040 0.321
H31 C3 #7 C4 5 3 1 0 120.897 3.617 -0.002 -0.004 0.183
C3 C4 #8 C5 3 1 1 0 98.232 -9.285 -0.014 0.029 0.092
C5 C4 #8 C3 1 1 3 0 98.232 -9.285 0.006 -0.028 0.211
C3 C4 #8 H41 3 1 5 0 112.112 3.727 -0.014 -0.020 0.157
H41 C4 #8 C3 5 1 3 0 112.112 3.727 -0.002 -0.002 0.115
C3 C4 #8 H42 3 1 5 0 108.192 -0.193 -0.014 0.001 0.157
H42 C4 #8 C3 5 1 3 0 108.192 -0.193 0.001 0.000 0.115
C5 C4 #8 H41 1 1 5 0 115.198 4.649 0.006 0.015 0.227
H41 C4 #8 C5 5 1 1 0 115.198 4.649 -0.002 -0.002 0.070
C5 C4 #8 H42 1 1 5 0 112.676 2.127 0.006 0.007 0.227
H42 C4 #8 C5 5 1 1 0 112.676 2.127 0.001 0.000 0.070
H41 C4 #8 H42 5 1 5 0 109.803 0.967 -0.002 -0.001 0.115
H42 C4 #8 H41 5 1 5 0 109.803 0.967 0.001 0.000 0.115
O1 C5 #9 C4 6 1 1 0 104.593 -3.540 0.018 -0.068 0.417
C4 C5 #9 O1 1 1 6 0 104.593 -3.540 0.006 -0.009 0.173
O1 C5 #9 C6 6 1 1 0 109.999 1.866 0.018 0.036 0.417
C6 C5 #9 O1 1 1 6 0 109.999 1.866 0.032 0.026 0.173
O1 C5 #9 H5 6 1 5 0 109.174 0.597 0.018 0.012 0.436
H5 C5 #9 O1 5 1 6 0 109.174 0.597 0.003 0.000 0.013
C4 C5 #9 C6 1 1 1 0 113.246 3.638 0.006 0.011 0.206
C6 C5 #9 C4 1 1 1 0 113.246 3.638 0.032 0.060 0.206
C4 C5 #9 H5 1 1 5 0 109.564 -0.985 0.006 -0.003 0.227
H5 C5 #9 C4 5 1 1 0 109.564 -0.985 0.003 -0.001 0.070
C6 C5 #9 H5 1 1 5 0 110.083 -0.466 0.032 -0.009 0.227
H5 C5 #9 C6 5 1 1 0 110.083 -0.466 0.003 0.000 0.070
O2 C6 #10 C5 6 1 1 0 108.424 0.291 0.023 0.007 0.417
C5 C6 #10 O2 1 1 6 0 108.424 0.291 0.032 0.004 0.173
O2 C6 #10 C7 6 1 1 0 109.174 1.041 0.023 0.025 0.417
C7 C6 #10 O2 1 1 6 0 109.174 1.041 0.030 0.014 0.173
O2 C6 #10 H6 6 1 5 0 107.912 -0.665 0.023 -0.017 0.436
H6 C6 #10 O2 5 1 6 0 107.912 -0.665 0.003 0.000 0.013
C5 C6 #10 C7 1 1 1 0 111.310 1.702 0.032 0.028 0.206
C7 C6 #10 C5 1 1 1 0 111.310 1.702 0.030 0.026 0.206
C5 C6 #10 H6 1 1 5 0 109.447 -1.102 0.032 -0.020 0.227
H6 C6 #10 C5 5 1 1 0 109.447 -1.102 0.003 -0.001 0.070
C7 C6 #10 H6 1 1 5 0 110.486 -0.063 0.030 -0.001 0.227
H6 C6 #10 C7 5 1 1 0 110.486 -0.063 0.003 0.000 0.070
O3 C7 #11 C6 6 1 1 0 107.475 -0.658 0.020 -0.014 0.417
C6 C7 #11 O3 1 1 6 0 107.475 -0.658 0.030 -0.009 0.173
O3 C7 #11 C8 6 1 3 0 113.203 9.091 0.020 0.208 0.456
C8 C7 #11 O3 3 1 6 0 113.203 9.091 0.043 -0.036 -0.036
O3 C7 #11 H7 6 1 5 0 107.907 -0.670 0.020 -0.015 0.436
H7 C7 #11 O3 5 1 6 0 107.907 -0.670 0.002 0.000 0.013
C6 C7 #11 C8 1 1 3 0 110.368 2.851 0.030 0.045 0.211
C8 C7 #11 C6 3 1 1 0 110.368 2.851 0.043 0.029 0.092
C6 C7 #11 H7 1 1 5 0 111.943 1.394 0.030 0.024 0.227
H7 C7 #11 C6 5 1 1 0 111.943 1.394 0.002 0.001 0.070
C8 C7 #11 H7 3 1 5 0 105.992 -2.393 0.043 -0.041 0.157
H7 C7 #11 C8 5 1 3 0 105.992 -2.393 0.002 -0.002 0.115
O4 C8 #12 O5 7 3 6 0 124.753 0.328 0.001 0.000 0.578
O5 C8 #12 O4 6 3 7 0 124.753 0.328 0.015 0.006 0.494
O4 C8 #12 C7 7 3 1 0 125.700 1.290 0.001 0.002 0.856
C7 C8 #12 O4 1 3 7 0 125.700 1.290 0.043 0.022 0.154
O5 C8 #12 C7 6 3 1 0 109.474 -0.242 0.015 -0.007 0.732
C7 C8 #12 O5 1 3 6 0 109.474 -0.242 0.043 -0.009 0.338
O5 C9 #13 H91 6 1 5 0 108.012 -0.565 0.011 -0.007 0.436
H91 C9 #13 O5 5 1 6 0 108.012 -0.565 0.000 0.000 0.013
O5 C9 #13 H92 6 1 5 0 110.555 1.978 0.011 0.024 0.436
H92 C9 #13 O5 5 1 6 0 110.555 1.978 0.002 0.000 0.013
O5 C9 #13 H93 6 1 5 0 110.435 1.858 0.011 0.022 0.436
H93 C9 #13 O5 5 1 6 0 110.435 1.858 0.001 0.000 0.013
H91 C9 #13 H92 5 1 5 0 108.438 -0.398 0.000 0.000 0.115
H92 C9 #13 H91 5 1 5 0 108.438 -0.398 0.002 0.000 0.115
H91 C9 #13 H93 5 1 5 0 108.470 -0.366 0.000 0.000 0.115
H93 C9 #13 H91 5 1 5 0 108.470 -0.366 0.001 0.000 0.115
H92 C9 #13 H93 5 1 5 0 110.840 2.004 0.002 0.001 0.115
H93 C9 #13 H92 5 1 5 0 110.840 2.004 0.001 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3961
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C3 C4 H31 #16 9 3 1 5 2.076 0.012 0.130
N2 C3 H31 C4 #8 9 3 5 1 -2.244 0.014 0.130
C4 C3 H31 N2 #6 1 3 5 9 2.182 0.014 0.130
O4 C8 O5 C7 #11 7 3 6 1 2.772 0.024 0.141
O4 C8 C7 O5 #5 7 3 1 6 -2.805 0.024 0.141
O5 C8 C7 O4 #4 6 3 1 7 2.416 0.018 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1063
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N2 #6 C3 #7 C4 6 9 3 1 5 -0.475 0.001 0.000 12.000 0.000
O1 N2 #6 C3 #7 H31 6 9 3 5 0 -177.987 0.020 0.000 16.000 0.000
O1 C5 #9 C4 #8 C3 6 1 1 3 5 -23.965 1.042 0.200 -0.800 1.500
O1 C5 #9 C4 #8 H41 6 1 1 5 0 -143.201 0.508 -0.654 1.072 0.279
O1 C5 #9 C4 #8 H42 6 1 1 5 0 89.758 0.881 -0.654 1.072 0.279
O1 C5 #9 C6 #10 O2 6 1 1 6 0 -179.414 0.000 0.408 1.397 0.961
O1 C5 #9 C6 #10 C7 6 1 1 1 0 -59.313 0.780 -0.688 1.757 0.477
O1 C5 #9 C6 #10 H6 6 1 1 5 0 63.107 0.380 -0.654 1.072 0.279
O2 C6 #10 C5 #9 C4 6 1 1 1 0 63.960 0.928 -0.688 1.757 0.477
O2 C6 #10 C5 #9 H5 6 1 1 5 0 -59.070 0.294 -0.654 1.072 0.279
O2 C6 #10 C7 #11 O3 6 1 1 6 0 44.656 1.186 0.408 1.397 0.961
O2 C6 #10 C7 #11 C8 6 1 1 3 0 -79.225 -0.431 -0.679 -0.029 0.000
O2 C6 #10 C7 #11 H7 6 1 1 5 0 162.974 0.129 -0.654 1.072 0.279
O3 C7 #11 C6 #10 C5 6 1 1 1 0 -75.001 1.276 -0.688 1.757 0.477
O3 C7 #11 C6 #10 H6 6 1 1 5 0 163.180 0.126 -0.654 1.072 0.279
O3 C7 #11 C8 #12 O4 6 1 3 7 0 -160.216 0.038 -0.395 0.730 -0.139
O3 C7 #11 C8 #12 O5 6 1 3 6 0 22.759 0.745 0.447 0.652 0.318
O4 C8 #12 O5 #5 C9 7 3 6 1 0 2.377 -0.237 0.682 7.184 -0.935
O4 C8 #12 C7 #11 C6 7 3 1 1 0 -39.708 0.870 0.825 0.139 0.325
O4 C8 #12 C7 #11 H7 7 3 1 5 0 81.695 -0.911 0.659 -1.407 0.308
O5 C8 #12 C7 #11 C6 6 3 1 1 0 143.267 0.005 -0.117 -0.333 0.202
O5 C8 #12 C7 #11 H7 6 3 1 5 0 -95.330 -0.408 0.000 -0.624 0.330
N2 O1 #1 C5 #9 C4 9 6 1 1 5 26.183 0.201 0.000 -0.200 0.400
N2 O1 #1 C5 #9 C6 9 6 1 1 0 -95.739 0.130 0.000 0.000 0.200
N2 O1 #1 C5 #9 H5 9 6 1 5 0 143.369 0.134 0.000 0.000 0.200
N2 C3 #7 C4 #8 C5 9 3 1 1 5 15.787 0.000 0.000 0.000 0.000
N2 C3 #7 C4 #8 H41 9 3 1 5 0 137.328 0.426 0.000 0.400 0.300
N2 C3 #7 C4 #8 H42 9 3 1 5 0 -101.444 0.619 0.000 0.400 0.300
C3 N2 #6 O1 #1 C5 3 9 6 1 5 -16.569 0.293 0.000 3.600 0.000
C3 C4 #8 C5 #9 C6 3 1 1 1 0 95.801 -0.032 0.066 -0.156 0.143
C3 C4 #8 C5 #9 H5 3 1 1 5 0 -140.882 -0.006 -0.256 0.058 0.000
C4 C5 #9 C6 #10 C7 1 1 1 1 0 -175.938 0.007 0.103 0.681 0.332
C4 C5 #9 C6 #10 H6 1 1 1 5 0 -53.518 0.110 0.639 -0.630 0.264
C5 C4 #8 C3 #7 H31 1 1 3 5 0 -166.632 0.095 -0.072 0.316 0.674
C5 C6 #10 O2 #2 H2 1 1 6 21 0 82.643 0.340 0.000 0.270 0.237
C5 C6 #10 C7 #11 C8 1 1 1 3 0 161.117 0.018 0.066 -0.156 0.143
C5 C6 #10 C7 #11 H7 1 1 1 5 0 43.317 0.303 0.639 -0.630 0.264
C6 C5 #9 C4 #8 H41 1 1 1 5 0 -23.434 0.689 0.639 -0.630 0.264
C6 C5 #9 C4 #8 H42 1 1 1 5 0 -150.475 0.017 0.639 -0.630 0.264
C6 C7 #11 O3 #3 H3 1 1 6 21 0 -166.637 0.042 0.000 0.270 0.237
C7 C6 #10 O2 #2 H2 1 1 6 21 0 -38.782 0.172 0.000 0.270 0.237
C7 C6 #10 C5 #9 H5 1 1 1 5 0 61.032 -0.008 0.639 -0.630 0.264
C7 C8 #12 O5 #5 C9 1 3 6 1 0 179.436 0.001 -1.244 5.482 0.365
C8 O5 #5 C9 #13 H91 3 6 1 5 0 178.615 0.000 0.572 0.000 -0.304
C8 O5 #5 C9 #13 H92 3 6 1 5 0 60.118 0.428 0.572 0.000 -0.304
C8 O5 #5 C9 #13 H93 3 6 1 5 0 -62.919 0.414 0.572 0.000 -0.304
C8 C7 #11 O3 #3 H3 3 1 6 21 0 -44.500 -2.187 -1.652 -1.660 0.283
C8 C7 #11 C6 #10 H6 3 1 1 5 0 39.298 -0.204 -0.256 0.058 0.000
H2 O2 #2 C6 #10 H6 21 6 1 5 0 -158.901 0.079 0.596 -0.276 0.346
H3 O3 #3 C7 #11 H7 21 6 1 5 0 72.470 0.172 0.596 -0.276 0.346
H31 C3 #7 C4 #8 H41 5 3 1 5 0 -45.091 -0.304 -0.822 0.501 1.008
H31 C3 #7 C4 #8 H42 5 3 1 5 0 76.137 0.132 -0.822 0.501 1.008
H41 C4 #8 C5 #9 H5 5 1 1 5 0 99.882 -0.993 0.284 -1.386 0.314
H42 C4 #8 C5 #9 H5 5 1 1 5 0 -27.159 0.160 0.284 -1.386 0.314
H5 C5 #9 C6 #10 H6 5 1 1 5 0 -176.548 -0.002 0.284 -1.386 0.314
H6 C6 #10 C7 #11 H7 5 1 1 5 0 -78.502 -1.093 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 7.3776
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
47.874 12.754 32.742 -19.988 31.757 3.364
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.683 -0.073 0.049 -0.122 9.844 3.558 0.076
O3 #3 O1 #1 3.694 -0.072 0.047 -0.119 13.089 3.558 0.076
O3 #3 O2 #2 2.655 1.272 2.287 -1.016 42.579 3.558 0.076
O4 #4 O2 #2 3.563 -0.076 0.067 -0.142 35.620 3.526 0.076
O4 #4 O3 #3 3.623 -0.074 0.054 -0.127 26.279 3.526 0.076
O5 #5 O2 #2 3.924 -0.059 0.021 -0.080 24.436 3.558 0.076
O5 #5 O3 #3 2.610 1.574 2.706 -1.132 27.376 3.558 0.076
C3 #7 O2 #2 3.997 -0.061 0.035 -0.096 -18.358 3.799 0.067
C4 #8 O2 #2 2.976 0.505 1.136 -0.631 -3.414 3.771 0.068
C5 #9 O3 #3 3.053 0.326 0.861 -0.535 -15.282 3.771 0.068
C5 #9 O4 #4 4.317 -0.042 0.010 -0.052 -12.135 3.747 0.067
C6 #10 O4 #4 2.935 0.558 1.207 -0.649 -13.317 3.747 0.067
C6 #10 O5 #5 3.622 -0.064 0.113 -0.177 -8.166 3.771 0.068
C6 #10 N2 #6 3.170 0.261 0.765 -0.504 -11.110 3.867 0.069
C6 #10 C3 #7 3.163 0.415 0.999 -0.583 7.140 3.961 0.068
C7 #11 O1 #1 2.934 0.630 1.321 -0.691 -6.175 3.771 0.068
C7 #11 N2 #6 3.974 -0.067 0.049 -0.116 -14.437 3.867 0.069
C7 #11 C3 #7 4.368 -0.052 0.019 -0.071 8.433 3.961 0.068
C7 #11 C4 #8 3.903 -0.068 0.076 -0.144 1.310 3.938 0.068
C8 #12 O1 #1 4.180 -0.052 0.019 -0.072 -11.227 3.799 0.067
C8 #12 O2 #2 3.110 0.260 0.753 -0.493 -35.317 3.799 0.067
C8 #12 C5 #9 3.869 -0.067 0.092 -0.158 11.727 3.961 0.068
C9 #13 O3 #3 4.022 -0.060 0.029 -0.089 -15.528 3.771 0.068
C9 #13 O4 #4 2.660 2.014 3.231 -1.217 -14.667 3.747 0.067
C9 #13 C7 #11 3.692 -0.054 0.153 -0.207 6.355 3.938 0.068
H2 #14 O3 #3 2.062 0.047 0.169 -0.122 -42.762 2.469 0.019
H2 #14 C4 #8 3.524 -0.028 0.013 -0.041 2.267 3.276 0.033
H2 #14 C5 #9 2.731 0.087 0.303 -0.216 10.032 3.276 0.033
H2 #14 C7 #11 2.392 0.720 1.225 -0.505 13.909 3.276 0.033
H2 #14 C8 #12 3.203 -0.032 0.048 -0.079 26.910 3.299 0.033
H3 #15 O5 #5 2.147 0.012 0.106 -0.094 -25.998 2.469 0.019
H3 #15 C6 #10 3.225 -0.033 0.040 -0.073 8.516 3.276 0.033
H3 #15 C8 #12 2.509 0.423 0.808 -0.386 25.655 3.299 0.033
H3 #15 C9 #13 3.513 -0.028 0.013 -0.042 10.438 3.276 0.033
H31 #16 O1 #1 3.234 -0.034 0.050 -0.085 -0.987 3.325 0.035
H31 #16 C5 #9 3.315 -0.017 0.079 -0.096 1.244 3.599 0.028
H41 #17 O1 #1 3.253 -0.035 0.047 -0.081 0.000 3.325 0.035
H41 #17 O2 #2 2.638 0.241 0.558 -0.317 0.000 3.325 0.035
H41 #17 N2 #6 3.176 -0.014 0.101 -0.115 0.000 3.489 0.031
H41 #17 C6 #10 2.665 0.515 0.908 -0.392 0.000 3.599 0.028
H41 #17 H31 #16 2.566 0.019 0.131 -0.112 0.000 2.970 0.022
H42 #18 O1 #1 2.866 0.034 0.219 -0.185 0.000 3.325 0.035
H42 #18 N2 #6 2.926 0.070 0.266 -0.196 0.000 3.489 0.031
H42 #18 C6 #10 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H42 #18 H31 #16 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022
H5 #19 O2 #2 2.666 0.201 0.497 -0.296 0.000 3.325 0.035
H5 #19 O3 #3 2.761 0.100 0.337 -0.236 0.000 3.325 0.035
H5 #19 N2 #6 3.178 -0.014 0.100 -0.114 0.000 3.489 0.031
H5 #19 C3 #7 3.151 0.020 0.159 -0.139 0.000 3.633 0.027
H5 #19 C7 #11 2.795 0.268 0.558 -0.289 0.000 3.599 0.028
H5 #19 H2 #14 2.594 -0.015 0.053 -0.068 0.000 2.792 0.021
H5 #19 H41 #17 2.809 -0.018 0.044 -0.062 0.000 2.970 0.022
H5 #19 H42 #18 2.352 0.152 0.348 -0.196 0.000 2.970 0.022
H6 #20 O1 #1 2.715 0.144 0.408 -0.264 0.000 3.325 0.035
H6 #20 O3 #3 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035
H6 #20 O4 #4 2.539 0.362 0.742 -0.380 0.000 3.280 0.036
H6 #20 N2 #6 2.977 0.043 0.218 -0.175 0.000 3.489 0.031
H6 #20 C3 #7 2.938 0.135 0.353 -0.218 0.000 3.633 0.027
H6 #20 C4 #8 2.749 0.342 0.664 -0.322 0.000 3.599 0.028
H6 #20 C8 #12 2.621 0.691 1.144 -0.453 0.000 3.633 0.027
H6 #20 H2 #14 2.823 -0.021 0.018 -0.039 0.000 2.792 0.021
H6 #20 H41 #17 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H6 #20 H5 #19 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H7 #21 O1 #1 2.522 0.471 0.894 -0.423 0.000 3.325 0.035
H7 #21 O2 #2 3.375 -0.035 0.029 -0.064 0.000 3.325 0.035
H7 #21 O4 #4 2.881 0.012 0.180 -0.168 0.000 3.280 0.036
H7 #21 O5 #5 2.879 0.028 0.208 -0.180 0.000 3.325 0.035
H7 #21 N2 #6 3.621 -0.030 0.019 -0.049 0.000 3.489 0.031
H7 #21 C5 #9 2.693 0.450 0.816 -0.367 0.000 3.599 0.028
H7 #21 H3 #15 2.352 0.043 0.172 -0.129 0.000 2.792 0.021
H7 #21 H5 #19 2.968 -0.022 0.022 -0.043 0.000 2.970 0.022
H7 #21 H6 #20 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022
H91 #22 C8 #12 3.261 -0.006 0.105 -0.111 0.000 3.633 0.027
H92 #23 O4 #4 2.652 0.178 0.465 -0.287 0.000 3.280 0.036
H92 #23 C8 #12 2.633 0.655 1.094 -0.440 0.000 3.633 0.027
H93 #24 O4 #4 2.661 0.168 0.449 -0.281 0.000 3.280 0.036
H93 #24 C8 #12 2.652 0.600 1.020 -0.420 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,2'-DINITRODIPHENYL-SULFOXIDE 981051410
New Structure Name/Conformational Index: DIFSIU
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O O1 #2 O=S O2 #3 O2N O3 #4 O2N
O4 #5 O2N O5 #6 O2N N1 #7 NO2 N2 #8 NO2
C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB
C5 #13 CB C6 #14 CB C7 #15 CB C8 #16 CB
C9 #17 CB C10 #18 CB C11 #19 CB C12 #20 CB
H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 O1 #2 7 O2 #3 32 O3 #4 32
O4 #5 32 O5 #6 32 N1 #7 45 N2 #8 45
C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37
C5 #13 37 C6 #14 37 C7 #15 37 C8 #16 37
C9 #17 37 C10 #18 37 C11 #19 37 C12 #20 37
H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 N2 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000
C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.372 O1 #2 -0.500 O2 #3 -0.520 O3 #4 -0.520
O4 #5 -0.520 O5 #6 -0.520 N1 #7 0.907 N2 #8 0.907
C1 #9 0.064 C2 #10 0.133 C3 #11 -0.150 C4 #12 -0.150
C5 #13 -0.150 C6 #14 -0.150 C7 #15 0.064 C8 #16 0.133
C9 #17 -0.150 C10 #18 -0.150 C11 #19 -0.150 C12 #20 -0.150
H3 #21 0.150 H4 #22 0.150 H5 #23 0.150 H6 #24 0.150
H9 #25 0.150 H10 #26 0.150 H11 #27 0.150 H12 #28 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 83.35148
Bond Stretching 4.13243
Angle Bending 6.89488
Out-of-Plane Bending 0.05274
Stretch-Bend 1.50781
Bond Torsion
Rotatable Bonds 14.82917
Ring Bonds 0.27746
Total Torsion 15.10662
Nonbonded
vdW Repulsion 81.63701
vdW Attraction -43.21485
Net vdW 38.42216
Electrostatic 17.23483
RMS gradient = 3.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 17 7 0 1.502 1.500 0.002 0.003 8.770
S1 #1 C1 #9 17 37 0 1.828 1.787 0.041 0.338 3.098
S1 #1 C7 #15 17 37 0 1.820 1.787 0.033 0.229 3.098
O2 #3 N1 #7 32 45 0 1.236 1.233 0.003 0.005 9.420
O3 #4 N1 #7 32 45 0 1.237 1.233 0.004 0.010 9.420
O4 #5 N2 #8 32 45 0 1.237 1.233 0.004 0.009 9.420
O5 #6 N2 #8 32 45 0 1.238 1.233 0.005 0.015 9.420
N1 #7 C2 #10 45 37 0 1.447 1.431 0.016 0.081 4.705
N2 #8 C8 #16 45 37 0 1.457 1.431 0.026 0.215 4.705
C1 #9 C2 #10 37 37 0 1.402 1.374 0.028 0.299 5.573
C1 #9 C6 #14 37 37 0 1.406 1.374 0.032 0.375 5.573
C2 #10 C3 #11 37 37 0 1.404 1.374 0.030 0.346 5.573
C3 #11 C4 #12 37 37 0 1.392 1.374 0.018 0.130 5.573
C3 #11 H3 #21 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #12 C5 #13 37 37 0 1.393 1.374 0.019 0.144 5.573
C4 #12 H4 #22 37 5 0 1.088 1.084 0.004 0.006 5.306
C5 #13 C6 #14 37 37 0 1.400 1.374 0.026 0.250 5.573
C5 #13 H5 #23 37 5 0 1.089 1.084 0.005 0.008 5.306
C6 #14 H6 #24 37 5 0 1.090 1.084 0.006 0.014 5.306
C7 #15 C8 #16 37 37 0 1.404 1.374 0.030 0.343 5.573
C7 #15 C12 #20 37 37 0 1.406 1.374 0.032 0.389 5.573
C8 #16 C9 #17 37 37 0 1.405 1.374 0.031 0.372 5.573
C9 #17 C10 #18 37 37 0 1.393 1.374 0.019 0.143 5.573
C9 #17 H9 #25 37 5 0 1.089 1.084 0.005 0.010 5.306
C10 #18 C11 #19 37 37 0 1.393 1.374 0.019 0.138 5.573
C10 #18 H10 #26 37 5 0 1.088 1.084 0.004 0.006 5.306
C11 #19 C12 #20 37 37 0 1.398 1.374 0.024 0.225 5.573
C11 #19 H11 #27 37 5 0 1.088 1.084 0.004 0.007 5.306
C12 #20 H12 #28 37 5 0 1.089 1.084 0.005 0.011 5.306
TOTAL BOND STRAIN ENERGY = 4.1324
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 C1 7 17 37 0 104.684 104.313 0.371 0.005 1.500
O1 S1 #1 C7 7 17 37 0 103.999 104.313 -0.314 0.003 1.500
C1 S1 #1 C7 37 17 37 0 95.719 91.633 4.086 0.529 1.487
O2 N1 #7 O3 32 45 32 0 125.811 128.036 -2.225 0.162 1.467
O2 N1 #7 C2 32 45 37 0 117.282 117.857 -0.575 0.009 1.298
O3 N1 #7 C2 32 45 37 0 116.899 117.857 -0.958 0.026 1.298
O4 N2 #8 O5 32 45 32 0 125.306 128.036 -2.730 0.244 1.467
O4 N2 #8 C8 32 45 37 0 117.632 117.857 -0.225 0.001 1.298
O5 N2 #8 C8 32 45 37 0 117.025 117.857 -0.832 0.020 1.298
S1 C1 #9 C2 17 37 37 0 123.878 119.408 4.470 0.395 0.930
S1 C1 #9 C6 17 37 37 0 118.844 119.408 -0.564 0.007 0.930
C2 C1 #9 C6 37 37 37 0 117.272 119.977 -2.705 0.109 0.669
N1 C2 #10 C1 45 37 37 0 120.981 112.337 8.644 1.714 1.114
N1 C2 #10 C3 45 37 37 0 116.983 112.337 4.646 0.510 1.114
C1 C2 #10 C3 37 37 37 0 122.036 119.977 2.059 0.061 0.669
C2 C3 #11 C4 37 37 37 0 119.381 119.977 -0.596 0.005 0.669
C2 C3 #11 H3 37 37 5 0 120.993 120.571 0.422 0.002 0.563
C4 C3 #11 H3 37 37 5 0 119.625 120.571 -0.946 0.011 0.563
C3 C4 #12 C5 37 37 37 0 119.755 119.977 -0.222 0.001 0.669
C3 C4 #12 H4 37 37 5 0 120.226 120.571 -0.345 0.001 0.563
C5 C4 #12 H4 37 37 5 0 120.017 120.571 -0.554 0.004 0.563
C4 C5 #13 C6 37 37 37 0 120.370 119.977 0.393 0.002 0.669
C4 C5 #13 H5 37 37 5 0 119.954 120.571 -0.617 0.005 0.563
C6 C5 #13 H5 37 37 5 0 119.676 120.571 -0.895 0.010 0.563
C1 C6 #14 C5 37 37 37 0 121.157 119.977 1.180 0.020 0.669
C1 C6 #14 H6 37 37 5 0 120.375 120.571 -0.196 0.000 0.563
C5 C6 #14 H6 37 37 5 0 118.468 120.571 -2.103 0.055 0.563
S1 C7 #15 C8 17 37 37 0 122.928 119.408 3.520 0.246 0.930
S1 C7 #15 C12 17 37 37 0 119.293 119.408 -0.115 0.000 0.930
C8 C7 #15 C12 37 37 37 0 117.772 119.977 -2.205 0.072 0.669
N2 C8 #16 C7 45 37 37 0 121.804 112.337 9.467 2.044 1.114
N2 C8 #16 C9 45 37 37 0 116.865 112.337 4.528 0.485 1.114
C7 C8 #16 C9 37 37 37 0 121.310 119.977 1.333 0.026 0.669
C8 C9 #17 C10 37 37 37 0 119.702 119.977 -0.275 0.001 0.669
C8 C9 #17 H9 37 37 5 0 120.922 120.571 0.351 0.002 0.563
C10 C9 #17 H9 37 37 5 0 119.372 120.571 -1.199 0.018 0.563
C9 C10 #18 C11 37 37 37 0 119.825 119.977 -0.152 0.000 0.669
C9 C10 #18 H10 37 37 5 0 120.106 120.571 -0.465 0.003 0.563
C11 C10 #18 H10 37 37 5 0 120.061 120.571 -0.510 0.003 0.563
C10 C11 #19 C12 37 37 37 0 120.272 119.977 0.295 0.001 0.669
C10 C11 #19 H11 37 37 5 0 119.906 120.571 -0.665 0.005 0.563
C12 C11 #19 H11 37 37 5 0 119.821 120.571 -0.750 0.007 0.563
C7 C12 #20 C11 37 37 37 0 121.046 119.977 1.069 0.017 0.669
C7 C12 #20 H12 37 37 5 0 120.382 120.571 -0.189 0.000 0.563
C11 C12 #20 H12 37 37 5 0 118.570 120.571 -2.001 0.050 0.563
TOTAL ANGLE STRAIN ENERGY = 6.8949
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 C1 7 17 37 0 104.684 0.371 0.002 0.001 0.300
C1 S1 #1 O1 37 17 7 0 104.684 0.371 0.041 0.011 0.300
O1 S1 #1 C7 7 17 37 0 103.999 -0.314 0.002 -0.001 0.300
C7 S1 #1 O1 37 17 7 0 103.999 -0.314 0.033 -0.008 0.300
C1 S1 #1 C7 37 17 37 0 95.719 4.086 0.041 0.125 0.300
C7 S1 #1 C1 37 17 37 0 95.719 4.086 0.033 0.102 0.300
O2 N1 #7 O3 32 45 32 0 125.811 -2.225 0.003 -0.005 0.300
O3 N1 #7 O2 32 45 32 0 125.811 -2.225 0.004 -0.007 0.300
O2 N1 #7 C2 32 45 37 0 117.282 -0.575 0.003 -0.001 0.300
C2 N1 #7 O2 37 45 32 0 117.282 -0.575 0.016 -0.007 0.300
O3 N1 #7 C2 32 45 37 0 116.899 -0.958 0.004 -0.003 0.300
C2 N1 #7 O3 37 45 32 0 116.899 -0.958 0.016 -0.011 0.300
O4 N2 #8 O5 32 45 32 0 125.306 -2.730 0.004 -0.008 0.300
O5 N2 #8 O4 32 45 32 0 125.306 -2.730 0.005 -0.010 0.300
O4 N2 #8 C8 32 45 37 0 117.632 -0.225 0.004 -0.001 0.300
C8 N2 #8 O4 37 45 32 0 117.632 -0.225 0.026 -0.004 0.300
O5 N2 #8 C8 32 45 37 0 117.025 -0.832 0.005 -0.003 0.300
C8 N2 #8 O5 37 45 32 0 117.025 -0.832 0.026 -0.016 0.300
S1 C1 #9 C2 17 37 37 0 123.878 4.470 0.041 0.228 0.500
C2 C1 #9 S1 37 37 17 0 123.878 4.470 0.028 0.095 0.300
S1 C1 #9 C6 17 37 37 0 118.844 -0.564 0.041 -0.029 0.500
C6 C1 #9 S1 37 37 17 0 118.844 -0.564 0.032 -0.013 0.300
C2 C1 #9 C6 37 37 37 0 117.272 -2.705 0.028 0.078 -0.411
C6 C1 #9 C2 37 37 37 0 117.272 -2.705 0.032 0.088 -0.411
N1 C2 #10 C1 45 37 37 0 120.981 8.644 0.016 0.102 0.300
C1 C2 #10 N1 37 37 45 0 120.981 8.644 0.028 0.183 0.300
N1 C2 #10 C3 45 37 37 0 116.983 4.646 0.016 0.055 0.300
C3 C2 #10 N1 37 37 45 0 116.983 4.646 0.030 0.106 0.300
C1 C2 #10 C3 37 37 37 0 122.036 2.059 0.028 -0.060 -0.411
C3 C2 #10 C1 37 37 37 0 122.036 2.059 0.030 -0.064 -0.411
C2 C3 #11 C4 37 37 37 0 119.381 -0.596 0.030 0.019 -0.411
C4 C3 #11 C2 37 37 37 0 119.381 -0.596 0.018 0.011 -0.411
C2 C3 #11 H3 37 37 5 0 120.993 0.422 0.030 0.008 0.250
H3 C3 #11 C2 5 37 37 0 120.993 0.422 0.005 0.001 0.279
C4 C3 #11 H3 37 37 5 0 119.625 -0.946 0.018 -0.011 0.250
H3 C3 #11 C4 5 37 37 0 119.625 -0.946 0.005 -0.003 0.279
C3 C4 #12 C5 37 37 37 0 119.755 -0.222 0.018 0.004 -0.411
C5 C4 #12 C3 37 37 37 0 119.755 -0.222 0.019 0.004 -0.411
C3 C4 #12 H4 37 37 5 0 120.226 -0.345 0.018 -0.004 0.250
H4 C4 #12 C3 5 37 37 0 120.226 -0.345 0.004 -0.001 0.279
C5 C4 #12 H4 37 37 5 0 120.017 -0.554 0.019 -0.007 0.250
H4 C4 #12 C5 5 37 37 0 120.017 -0.554 0.004 -0.002 0.279
C4 C5 #13 C6 37 37 37 0 120.370 0.393 0.019 -0.008 -0.411
C6 C5 #13 C4 37 37 37 0 120.370 0.393 0.026 -0.010 -0.411
C4 C5 #13 H5 37 37 5 0 119.954 -0.617 0.019 -0.007 0.250
H5 C5 #13 C4 5 37 37 0 119.954 -0.617 0.005 -0.002 0.279
C6 C5 #13 H5 37 37 5 0 119.676 -0.895 0.026 -0.014 0.250
H5 C5 #13 C6 5 37 37 0 119.676 -0.895 0.005 -0.003 0.279
C1 C6 #14 C5 37 37 37 0 121.157 1.180 0.032 -0.038 -0.411
C5 C6 #14 C1 37 37 37 0 121.157 1.180 0.026 -0.031 -0.411
C1 C6 #14 H6 37 37 5 0 120.375 -0.196 0.032 -0.004 0.250
H6 C6 #14 C1 5 37 37 0 120.375 -0.196 0.006 -0.001 0.279
C5 C6 #14 H6 37 37 5 0 118.468 -2.103 0.026 -0.034 0.250
H6 C6 #14 C5 5 37 37 0 118.468 -2.103 0.006 -0.009 0.279
S1 C7 #15 C8 17 37 37 0 122.928 3.520 0.033 0.146 0.500
C8 C7 #15 S1 37 37 17 0 122.928 3.520 0.030 0.080 0.300
S1 C7 #15 C12 17 37 37 0 119.293 -0.115 0.033 -0.005 0.500
C12 C7 #15 S1 37 37 17 0 119.293 -0.115 0.032 -0.003 0.300
C8 C7 #15 C12 37 37 37 0 117.772 -2.205 0.030 0.069 -0.411
C12 C7 #15 C8 37 37 37 0 117.772 -2.205 0.032 0.073 -0.411
N2 C8 #16 C7 45 37 37 0 121.804 9.467 0.026 0.185 0.300
C7 C8 #16 N2 37 37 45 0 121.804 9.467 0.030 0.215 0.300
N2 C8 #16 C9 45 37 37 0 116.865 4.528 0.026 0.088 0.300
C9 C8 #16 N2 37 37 45 0 116.865 4.528 0.031 0.107 0.300
C7 C8 #16 C9 37 37 37 0 121.310 1.333 0.030 -0.041 -0.411
C9 C8 #16 C7 37 37 37 0 121.310 1.333 0.031 -0.043 -0.411
C8 C9 #17 C10 37 37 37 0 119.702 -0.275 0.031 0.009 -0.411
C10 C9 #17 C8 37 37 37 0 119.702 -0.275 0.019 0.005 -0.411
C8 C9 #17 H9 37 37 5 0 120.922 0.351 0.031 0.007 0.250
H9 C9 #17 C8 5 37 37 0 120.922 0.351 0.005 0.001 0.279
C10 C9 #17 H9 37 37 5 0 119.372 -1.199 0.019 -0.014 0.250
H9 C9 #17 C10 5 37 37 0 119.372 -1.199 0.005 -0.004 0.279
C9 C10 #18 C11 37 37 37 0 119.825 -0.152 0.019 0.003 -0.411
C11 C10 #18 C9 37 37 37 0 119.825 -0.152 0.019 0.003 -0.411
C9 C10 #18 H10 37 37 5 0 120.106 -0.465 0.019 -0.006 0.250
H10 C10 #18 C9 5 37 37 0 120.106 -0.465 0.004 -0.001 0.279
C11 C10 #18 H10 37 37 5 0 120.061 -0.510 0.019 -0.006 0.250
H10 C10 #18 C11 5 37 37 0 120.061 -0.510 0.004 -0.001 0.279
C10 C11 #19 C12 37 37 37 0 120.272 0.295 0.019 -0.006 -0.411
C12 C11 #19 C10 37 37 37 0 120.272 0.295 0.024 -0.007 -0.411
C10 C11 #19 H11 37 37 5 0 119.906 -0.665 0.019 -0.008 0.250
H11 C11 #19 C10 5 37 37 0 119.906 -0.665 0.004 -0.002 0.279
C12 C11 #19 H11 37 37 5 0 119.821 -0.750 0.024 -0.011 0.250
H11 C11 #19 C12 5 37 37 0 119.821 -0.750 0.004 -0.002 0.279
C7 C12 #20 C11 37 37 37 0 121.046 1.069 0.032 -0.035 -0.411
C11 C12 #20 C7 37 37 37 0 121.046 1.069 0.024 -0.027 -0.411
C7 C12 #20 H12 37 37 5 0 120.382 -0.189 0.032 -0.004 0.250
H12 C12 #20 C7 5 37 37 0 120.382 -0.189 0.005 -0.001 0.279
C11 C12 #20 H12 37 37 5 0 118.570 -2.001 0.024 -0.030 0.250
H12 C12 #20 C11 5 37 37 0 118.570 -2.001 0.005 -0.007 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5078
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 S1 C1 C7 #15 7 17 37 37 -72.926 0.000 0.000
O1 S1 C7 C1 #9 7 17 37 37 72.365 0.000 0.000
C1 S1 C7 O1 #2 37 17 37 7 -68.330 0.000 0.000
O2 N1 O3 C2 #10 32 45 32 37 0.948 0.003 0.150
O2 N1 C2 O3 #4 32 45 37 32 -0.865 0.002 0.150
O3 N1 C2 O2 #3 32 45 37 32 0.862 0.002 0.150
O4 N2 O5 C8 #16 32 45 32 37 2.003 0.013 0.150
O4 N2 C8 O5 #6 32 45 37 32 -1.845 0.011 0.150
O5 N2 C8 O4 #5 32 45 37 32 1.835 0.011 0.150
S1 C1 C2 C6 #14 17 37 37 37 -0.837 0.001 0.035
S1 C1 C6 C2 #10 17 37 37 37 0.793 0.000 0.035
C2 C1 C6 S1 #1 37 37 37 17 -0.782 0.000 0.035
N1 C2 C1 C3 #11 45 37 37 37 0.194 0.000 0.035
N1 C2 C3 C1 #9 45 37 37 37 -0.186 0.000 0.035
C1 C2 C3 N1 #7 37 37 37 45 0.196 0.000 0.035
C2 C3 C4 H3 #21 37 37 37 5 0.375 0.000 0.015
C2 C3 H3 C4 #12 37 37 5 37 -0.382 0.000 0.015
C4 C3 H3 C2 #10 37 37 5 37 0.376 0.000 0.015
C3 C4 C5 H4 #22 37 37 37 5 0.447 0.000 0.015
C3 C4 H4 C5 #13 37 37 5 37 -0.449 0.000 0.015
C5 C4 H4 C3 #11 37 37 5 37 0.448 0.000 0.015
C4 C5 C6 H5 #23 37 37 37 5 0.075 0.000 0.015
C4 C5 H5 C6 #14 37 37 5 37 -0.075 0.000 0.015
C6 C5 H5 C4 #12 37 37 5 37 0.075 0.000 0.015
C1 C6 C5 H6 #24 37 37 37 5 0.180 0.000 0.015
C1 C6 H6 C5 #13 37 37 5 37 -0.179 0.000 0.015
C5 C6 H6 C1 #9 37 37 5 37 0.175 0.000 0.015
S1 C7 C8 C12 #20 17 37 37 37 0.819 0.001 0.035
S1 C7 C12 C8 #16 17 37 37 37 -0.788 0.000 0.035
C8 C7 C12 S1 #1 37 37 37 17 0.776 0.000 0.035
N2 C8 C7 C9 #17 45 37 37 37 -1.443 0.002 0.035
N2 C8 C9 C7 #15 45 37 37 37 1.374 0.001 0.035
C7 C8 C9 N2 #8 37 37 37 45 -1.435 0.002 0.035
C8 C9 C10 H9 #25 37 37 37 5 -0.584 0.000 0.015
C8 C9 H9 C10 #18 37 37 5 37 0.592 0.000 0.015
C10 C9 H9 C8 #16 37 37 5 37 -0.582 0.000 0.015
C9 C10 C11 H10 #26 37 37 37 5 -0.853 0.000 0.015
C9 C10 H10 C11 #19 37 37 5 37 0.855 0.000 0.015
C11 C10 H10 C9 #17 37 37 5 37 -0.855 0.000 0.015
C10 C11 C12 H11 #27 37 37 37 5 -0.303 0.000 0.015
C10 C11 H11 C12 #20 37 37 5 37 0.301 0.000 0.015
C12 C11 H11 C10 #18 37 37 5 37 -0.301 0.000 0.015
C7 C12 C11 H12 #28 37 37 37 5 0.502 0.000 0.015
C7 C12 H12 C11 #19 37 37 5 37 -0.499 0.000 0.015
C11 C12 H12 C7 #15 37 37 5 37 0.490 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0527
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #9 C2 #10 N1 17 37 37 45 0 1.344 0.004 0.000 7.000 0.000
S1 C1 #9 C2 #10 C3 17 37 37 37 0 -178.885 0.003 0.000 7.000 0.000
S1 C1 #9 C6 #14 C5 17 37 37 37 0 179.245 0.001 0.000 7.000 0.000
S1 C1 #9 C6 #14 H6 17 37 37 5 0 -0.546 0.001 0.000 7.000 0.000
S1 C7 #15 C8 #16 N2 17 37 37 45 0 -3.858 0.032 0.000 7.000 0.000
S1 C7 #15 C8 #16 C9 17 37 37 37 0 177.831 0.010 0.000 7.000 0.000
S1 C7 #15 C12 #20 C11 17 37 37 37 0 -178.175 0.007 0.000 7.000 0.000
S1 C7 #15 C12 #20 H12 17 37 37 5 0 2.407 0.012 0.000 7.000 0.000
O1 S1 #1 C1 #9 C2 7 17 37 37 0 177.825 0.002 0.000 1.423 0.000
O1 S1 #1 C1 #9 C6 7 17 37 37 0 -3.131 0.004 0.000 1.423 0.000
O1 S1 #1 C7 #15 C8 7 17 37 37 0 133.113 0.758 0.000 1.423 0.000
O1 S1 #1 C7 #15 C12 7 17 37 37 0 -45.948 0.735 0.000 1.423 0.000
O2 N1 #7 C2 #10 C1 32 45 37 37 0 55.007 1.208 0.000 1.800 0.000
O2 N1 #7 C2 #10 C3 32 45 37 37 0 -124.776 1.214 0.000 1.800 0.000
O3 N1 #7 C2 #10 C1 32 45 37 37 0 -124.023 1.236 0.000 1.800 0.000
O3 N1 #7 C2 #10 C3 32 45 37 37 0 56.194 1.243 0.000 1.800 0.000
O4 N2 #8 C8 #16 C7 32 45 37 37 0 -46.260 0.940 0.000 1.800 0.000
O4 N2 #8 C8 #16 C9 32 45 37 37 0 132.123 0.990 0.000 1.800 0.000
O5 N2 #8 C8 #16 C7 32 45 37 37 0 135.812 0.875 0.000 1.800 0.000
O5 N2 #8 C8 #16 C9 32 45 37 37 0 -45.806 0.925 0.000 1.800 0.000
N1 C2 #10 C1 #9 C6 45 37 37 37 0 -177.715 0.011 0.000 7.000 0.000
N1 C2 #10 C3 #11 C4 45 37 37 37 0 178.620 0.004 0.000 7.000 0.000
N1 C2 #10 C3 #11 H3 45 37 37 5 0 -0.942 0.002 0.000 7.000 0.000
N2 C8 #16 C7 #15 C12 45 37 37 37 0 175.217 0.049 0.000 7.000 0.000
N2 C8 #16 C9 #17 C10 45 37 37 37 0 -176.952 0.020 0.000 7.000 0.000
N2 C8 #16 C9 #17 H9 45 37 37 5 0 2.367 0.012 0.000 7.000 0.000
C1 S1 #1 C7 #15 C8 37 17 37 37 0 -120.177 1.063 0.000 1.423 0.000
C1 S1 #1 C7 #15 C12 37 17 37 37 0 60.762 1.084 0.000 1.423 0.000
C1 C2 #10 C3 #11 C4 37 37 37 37 0 -1.160 0.003 0.000 7.000 0.000
C1 C2 #10 C3 #11 H3 37 37 37 5 0 179.278 0.001 0.000 7.000 0.000
C1 C6 #14 C5 #13 C4 37 37 37 37 0 0.361 0.000 0.000 7.000 0.000
C1 C6 #14 C5 #13 H5 37 37 37 5 0 -179.726 0.000 0.000 7.000 0.000
C2 C1 #9 S1 #1 C7 37 37 17 37 0 71.710 1.283 0.000 1.423 0.000
C2 C1 #9 C6 #14 C5 37 37 37 37 0 -1.647 0.006 0.000 7.000 0.000
C2 C1 #9 C6 #14 H6 37 37 37 5 0 178.562 0.004 0.000 7.000 0.000
C2 C3 #11 C4 #12 C5 37 37 37 37 0 -0.211 0.000 0.000 7.000 0.000
C2 C3 #11 C4 #12 H4 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000
C3 C2 #10 C1 #9 C6 37 37 37 37 0 2.057 0.009 0.000 7.000 0.000
C3 C4 #12 C5 #13 C6 37 37 37 37 0 0.599 0.001 0.000 7.000 0.000
C3 C4 #12 C5 #13 H5 37 37 37 5 0 -179.314 0.001 0.000 7.000 0.000
C4 C5 #13 C6 #14 H6 37 37 37 5 0 -179.844 0.000 0.000 7.000 0.000
C5 C4 #12 C3 #11 H3 37 37 37 5 0 179.357 0.001 0.000 7.000 0.000
C6 C1 #9 S1 #1 C7 37 37 17 37 0 -109.246 1.268 0.000 1.423 0.000
C6 C5 #13 C4 #12 H4 37 37 37 5 0 -179.917 0.000 0.000 7.000 0.000
C7 C8 #16 C9 #17 C10 37 37 37 37 0 1.440 0.004 0.000 7.000 0.000
C7 C8 #16 C9 #17 H9 37 37 37 5 0 -179.242 0.001 0.000 7.000 0.000
C7 C12 #20 C11 #19 C10 37 37 37 37 0 -0.687 0.001 0.000 7.000 0.000
C7 C12 #20 C11 #19 H11 37 37 37 5 0 179.662 0.000 0.000 7.000 0.000
C8 C7 #15 C12 #20 C11 37 37 37 37 0 2.716 0.016 0.000 7.000 0.000
C8 C7 #15 C12 #20 H12 37 37 37 5 0 -176.702 0.023 0.000 7.000 0.000
C8 C9 #17 C10 #18 C11 37 37 37 37 0 0.686 0.001 0.000 7.000 0.000
C8 C9 #17 C10 #18 H10 37 37 37 5 0 179.701 0.000 0.000 7.000 0.000
C9 C8 #16 C7 #15 C12 37 37 37 37 0 -3.094 0.020 0.000 7.000 0.000
C9 C10 #18 C11 #19 C12 37 37 37 37 0 -1.057 0.002 0.000 7.000 0.000
C9 C10 #18 C11 #19 H11 37 37 37 5 0 178.594 0.004 0.000 7.000 0.000
C10 C11 #19 C12 #20 H12 37 37 37 5 0 178.741 0.003 0.000 7.000 0.000
C11 C10 #18 C9 #17 H9 37 37 37 5 0 -178.643 0.004 0.000 7.000 0.000
C12 C11 #19 C10 #18 H10 37 37 37 5 0 179.928 0.000 0.000 7.000 0.000
H3 C3 #11 C4 #12 H4 5 37 37 5 0 -0.126 0.000 0.000 7.000 0.000
H4 C4 #12 C5 #13 H5 5 37 37 5 0 0.170 0.000 0.000 7.000 0.000
H5 C5 #13 C6 #14 H6 5 37 37 5 0 0.069 0.000 0.000 7.000 0.000
H9 C9 #17 C10 #18 H10 5 37 37 5 0 0.371 0.000 0.000 7.000 0.000
H10 C10 #18 C11 #19 H11 5 37 37 5 0 -0.421 0.000 0.000 7.000 0.000
H11 C11 #19 C12 #20 H12 5 37 37 5 0 -0.910 0.002 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 15.1066
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
70.486 38.422 81.637 -43.215 17.235 14.829
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 S1 #1 3.109 1.169 2.446 -1.277 -20.332 3.997 0.125
O3 #4 S1 #1 4.080 -0.123 0.096 -0.219 -15.553 3.997 0.125
O4 #5 S1 #1 3.019 1.781 3.325 -1.544 -20.933 3.997 0.125
O4 #5 O1 #2 3.933 -0.058 0.021 -0.079 21.677 3.559 0.076
O4 #5 O2 #3 3.709 -0.074 0.056 -0.130 23.890 3.620 0.076
O5 #6 S1 #1 4.189 -0.116 0.068 -0.184 -15.154 3.997 0.125
O5 #6 O2 #3 3.465 -0.070 0.133 -0.203 25.548 3.620 0.076
O5 #6 O3 #4 3.687 -0.075 0.060 -0.135 24.026 3.620 0.076
N1 #7 S1 #1 3.178 1.604 3.147 -1.542 26.034 4.150 0.137
N1 #7 O4 #5 4.269 -0.053 0.018 -0.071 -36.260 3.850 0.070
N1 #7 O5 #6 3.774 -0.069 0.090 -0.159 -40.957 3.850 0.070
N2 #8 S1 #1 3.176 1.617 3.165 -1.548 26.049 4.150 0.137
N2 #8 O1 #2 4.309 -0.046 0.013 -0.059 -34.551 3.805 0.067
N2 #8 O2 #3 3.384 0.021 0.346 -0.324 -45.607 3.850 0.070
N2 #8 O3 #4 3.877 -0.070 0.064 -0.134 -39.886 3.850 0.070
N2 #8 N1 #7 3.678 -0.036 0.225 -0.261 73.272 4.028 0.072
C1 #9 O2 #3 2.935 1.148 2.035 -0.886 -2.776 3.955 0.064
C1 #9 O3 #4 3.404 0.066 0.407 -0.342 -2.400 3.955 0.064
C1 #9 O4 #5 4.543 -0.041 0.011 -0.052 -2.406 3.955 0.064
C1 #9 N2 #8 4.355 -0.062 0.033 -0.096 4.376 4.115 0.069
C2 #10 O1 #2 3.973 -0.060 0.050 -0.111 -4.117 3.916 0.061
C2 #10 N2 #8 4.489 -0.056 0.022 -0.078 8.826 4.115 0.069
C3 #11 S1 #1 4.166 -0.134 0.161 -0.295 -3.297 4.225 0.135
C3 #11 O2 #3 3.371 0.092 0.456 -0.364 5.678 3.955 0.064
C3 #11 O3 #4 2.870 1.516 2.541 -1.024 6.654 3.955 0.064
C4 #12 S1 #1 4.658 -0.104 0.038 -0.142 -3.936 4.225 0.135
C4 #12 O3 #4 4.202 -0.057 0.029 -0.087 6.092 3.955 0.064
C4 #12 N1 #7 3.713 -0.021 0.249 -0.270 -9.003 4.115 0.069
C4 #12 C1 #9 2.831 3.485 5.191 -1.706 -0.830 4.193 0.068
C5 #13 S1 #1 4.111 -0.131 0.191 -0.322 -3.340 4.225 0.135
C5 #13 O1 #2 4.288 -0.048 0.019 -0.067 5.741 3.916 0.061
C5 #13 N1 #7 4.218 -0.067 0.050 -0.118 -10.585 4.115 0.069
C5 #13 C2 #10 2.773 4.273 6.219 -1.947 -1.760 4.193 0.068
C6 #14 O1 #2 2.896 1.136 1.994 -0.858 6.341 3.916 0.061
C6 #14 O2 #3 4.250 -0.055 0.025 -0.080 6.023 3.955 0.064
C6 #14 N1 #7 3.740 -0.030 0.229 -0.258 -8.941 4.115 0.069
C6 #14 C3 #11 2.792 3.999 5.862 -1.864 1.972 4.193 0.068
C7 #15 O2 #3 3.688 -0.048 0.155 -0.203 -2.957 3.955 0.064
C7 #15 O3 #4 3.750 -0.056 0.126 -0.182 -2.908 3.955 0.064
C7 #15 O4 #5 2.914 1.258 2.186 -0.929 -2.796 3.955 0.064
C7 #15 O5 #6 3.484 0.016 0.309 -0.294 -2.345 3.955 0.064
C7 #15 N1 #7 3.380 0.251 0.748 -0.498 5.620 4.115 0.069
C7 #15 C2 #10 3.331 0.453 1.056 -0.603 0.627 4.193 0.068
C7 #15 C3 #11 4.557 -0.056 0.023 -0.079 -0.692 4.193 0.068
C7 #15 C5 #13 4.808 -0.044 0.011 -0.055 -0.656 4.193 0.068
C7 #15 C6 #14 3.672 0.028 0.350 -0.322 -0.642 4.193 0.068
C8 #16 O1 #2 3.814 -0.060 0.085 -0.145 -4.286 3.916 0.061
C8 #16 O2 #3 3.765 -0.057 0.120 -0.177 -6.020 3.955 0.064
C8 #16 O3 #4 3.679 -0.046 0.160 -0.206 -6.158 3.955 0.064
C8 #16 N1 #7 3.602 0.029 0.359 -0.330 10.969 4.115 0.069
C8 #16 C1 #9 3.808 -0.028 0.226 -0.254 0.550 4.193 0.068
C8 #16 C2 #10 4.069 -0.066 0.099 -0.165 1.426 4.193 0.068
C9 #17 S1 #1 4.147 -0.133 0.171 -0.304 -3.311 4.225 0.135
C9 #17 O3 #4 4.231 -0.056 0.027 -0.083 6.051 3.955 0.064
C9 #17 O4 #5 3.423 0.052 0.381 -0.329 5.593 3.955 0.064
C9 #17 O5 #6 2.812 1.919 3.085 -1.167 6.788 3.955 0.064
C9 #17 N1 #7 4.515 -0.055 0.021 -0.075 -9.896 4.115 0.069
C10 #18 S1 #1 4.645 -0.105 0.039 -0.145 -3.947 4.225 0.135
C10 #18 O5 #6 4.171 -0.058 0.032 -0.091 6.137 3.955 0.064
C10 #18 N2 #8 3.726 -0.025 0.240 -0.265 -8.974 4.115 0.069
C10 #18 C7 #15 2.826 3.555 5.283 -1.727 -0.831 4.193 0.068
C11 #19 S1 #1 4.106 -0.131 0.193 -0.324 -3.343 4.225 0.135
C11 #19 O1 #2 4.412 -0.043 0.013 -0.056 5.582 3.916 0.061
C11 #19 N2 #8 4.237 -0.067 0.048 -0.114 -10.539 4.115 0.069
C11 #19 C1 #9 4.387 -0.063 0.038 -0.101 -0.718 4.193 0.068
C11 #19 C2 #10 4.815 -0.044 0.011 -0.055 -1.362 4.193 0.068
C11 #19 C8 #16 2.782 4.132 6.037 -1.904 -1.754 4.193 0.068
C12 #20 O1 #2 3.064 0.519 1.117 -0.597 5.998 3.916 0.061
C12 #20 O3 #4 4.402 -0.048 0.016 -0.064 5.818 3.955 0.064
C12 #20 O4 #5 4.239 -0.055 0.026 -0.082 6.039 3.955 0.064
C12 #20 N1 #7 4.211 -0.068 0.051 -0.119 -10.603 4.115 0.069
C12 #20 N2 #8 3.761 -0.035 0.214 -0.249 -8.891 4.115 0.069
C12 #20 C1 #9 3.142 1.071 1.950 -0.879 -0.749 4.193 0.068
C12 #20 C2 #10 3.827 -0.033 0.212 -0.246 -1.709 4.193 0.068
C12 #20 C3 #11 4.767 -0.046 0.013 -0.058 1.551 4.193 0.068
C12 #20 C5 #13 4.634 -0.052 0.018 -0.070 1.595 4.193 0.068
C12 #20 C6 #14 3.666 0.031 0.357 -0.325 2.011 4.193 0.068
C12 #20 C9 #17 2.791 4.015 5.883 -1.869 1.973 4.193 0.068
H3 #21 O2 #3 3.603 -0.030 0.014 -0.044 -7.090 3.368 0.034
H3 #21 O3 #4 2.742 0.149 0.411 -0.262 -9.278 3.368 0.034
H3 #21 N1 #7 2.645 0.699 1.157 -0.458 12.571 3.667 0.028
H3 #21 C1 #9 3.441 -0.010 0.083 -0.093 0.685 3.793 0.025
H3 #21 C5 #13 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #21 C6 #14 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H4 #22 C1 #9 3.919 -0.024 0.016 -0.040 0.803 3.793 0.025
H4 #22 C2 #10 3.405 -0.005 0.094 -0.099 1.438 3.793 0.025
H4 #22 C6 #14 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H4 #22 H3 #21 2.478 0.055 0.195 -0.140 2.216 2.970 0.022
H5 #23 C1 #9 3.424 -0.008 0.088 -0.096 0.688 3.793 0.025
H5 #23 C2 #10 3.861 -0.024 0.020 -0.044 1.694 3.793 0.025
H5 #23 C3 #11 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H5 #23 H4 #22 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H6 #24 S1 #1 2.914 0.632 1.197 -0.566 4.688 3.841 0.047
H6 #24 O1 #2 2.438 0.633 1.126 -0.493 -10.010 3.280 0.036
H6 #24 C2 #10 3.397 -0.004 0.097 -0.101 1.442 3.793 0.025
H6 #24 C3 #11 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025
H6 #24 C4 #12 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H6 #24 C7 #15 3.890 -0.024 0.018 -0.042 0.809 3.793 0.025
H6 #24 C12 #20 3.776 -0.025 0.026 -0.051 -1.953 3.793 0.025
H6 #24 H5 #23 2.458 0.066 0.214 -0.147 2.234 2.970 0.022
H9 #25 O4 #5 3.680 -0.028 0.011 -0.039 -6.944 3.368 0.034
H9 #25 O5 #6 2.617 0.327 0.681 -0.354 -9.713 3.368 0.034
H9 #25 N2 #8 2.649 0.687 1.141 -0.454 12.553 3.667 0.028
H9 #25 C7 #15 3.437 -0.009 0.084 -0.093 0.686 3.793 0.025
H9 #25 C11 #19 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H9 #25 C12 #20 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H10 #26 C7 #15 3.914 -0.024 0.016 -0.040 0.804 3.793 0.025
H10 #26 C8 #16 3.409 -0.006 0.093 -0.099 1.436 3.793 0.025
H10 #26 C12 #20 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H10 #26 H9 #25 2.473 0.058 0.200 -0.142 2.221 2.970 0.022
H11 #27 C7 #15 3.423 -0.008 0.088 -0.096 0.688 3.793 0.025
H11 #27 C8 #16 3.871 -0.024 0.019 -0.043 1.690 3.793 0.025
H11 #27 C9 #17 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H11 #27 H10 #26 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H12 #28 S1 #1 2.921 0.612 1.170 -0.558 4.678 3.841 0.047
H12 #28 O1 #2 2.782 0.060 0.272 -0.211 -8.795 3.280 0.036
H12 #28 C1 #9 2.977 0.200 0.437 -0.237 1.053 3.793 0.025
H12 #28 C2 #10 3.888 -0.024 0.018 -0.042 1.682 3.793 0.025
H12 #28 C5 #13 4.002 -0.022 0.012 -0.035 -1.844 3.793 0.025
H12 #28 C6 #14 3.070 0.119 0.313 -0.194 -2.395 3.793 0.025
H12 #28 C8 #16 3.402 -0.005 0.095 -0.100 1.439 3.793 0.025
H12 #28 C9 #17 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H12 #28 C10 #18 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H12 #28 H6 #24 2.996 -0.021 0.019 -0.041 2.453 2.970 0.022
H12 #28 H11 #27 2.461 0.065 0.212 -0.147 2.232 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIPOTASSIUM HYDRAZINE-1,2-BIS(DITHIOFORMATE) (AT -85 DEG.C) 981051410
New Structure Name/Conformational Index: DIGCOL
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S2CM S2 #2 S2CM N1 #3 NC=S C1 #4 CS2M
H1 #5 HNCS N1E #6 NC=S C1E #7 CS2M H1E #8 HNCS
S1E #9 S2CM S2E #10 S2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 S2 #2 72 N1 #3 10 C1 #4 41
H1 #5 28 N1E #6 10 C1E #7 41 H1E #8 28
S1E #9 72 S2E #10 72
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.000 C1 #4 0.000
H1 #5 0.000 N1E #6 0.000 C1E #7 0.000 H1E #8 0.000
S1E #9 -0.500 S2E #10 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.666 C1 #4 0.796
H1 #5 0.370 N1E #6 -0.666 C1E #7 0.796 H1E #8 0.370
S1E #9 -0.750 S2E #10 -0.750
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.17033
Bond Stretching 2.21518
Angle Bending 8.30319
Out-of-Plane Bending 0.00000
Stretch-Bend -0.60389
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 17.89054
vdW Attraction -8.93356
Net vdW 8.95697
Electrostatic 15.29888
RMS gradient = 3.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 72 41 0 1.704 1.678 0.026 0.212 4.519
S2 #2 C1 #4 72 41 0 1.706 1.678 0.028 0.235 4.519
N1 #3 C1 #4 10 41 0 1.339 1.325 0.014 0.104 7.466
N1 #3 H1 #5 10 28 0 1.019 1.015 0.004 0.006 6.663
N1 #3 N1E #6 10 10 0 1.440 1.374 0.066 1.099 3.977
N1E #6 C1E #7 10 41 0 1.339 1.325 0.014 0.104 7.466
N1E #6 H1E #8 10 28 0 1.019 1.015 0.004 0.006 6.663
C1E #7 S1E #9 41 72 0 1.704 1.678 0.026 0.212 4.519
C1E #7 S2E #10 41 72 0 1.706 1.678 0.028 0.235 4.519
TOTAL BOND STRAIN ENERGY = 2.2152
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 H1 41 10 28 0 124.112 128.067 -3.955 0.197 0.560
C1 N1 #3 N1E 41 10 10 0 122.108 113.743 8.365 1.787 1.237
H1 N1 #3 N1E 28 10 10 0 113.780 114.715 -0.935 0.014 0.735
S1 C1 #4 S2 72 41 72 0 123.160 130.128 -6.968 1.018 0.912
S1 C1 #4 N1 72 41 10 0 114.435 121.240 -6.805 1.105 1.039
S2 C1 #4 N1 72 41 10 0 122.405 121.240 1.165 0.031 1.039
N1 N1E #6 C1E 10 10 41 0 122.108 113.743 8.365 1.787 1.237
N1 N1E #6 H1E 10 10 28 0 113.780 114.715 -0.935 0.014 0.735
C1E N1E #6 H1E 41 10 28 0 124.112 128.067 -3.955 0.197 0.560
N1E C1E #7 S1E 10 41 72 0 114.435 121.240 -6.805 1.105 1.039
N1E C1E #7 S2E 10 41 72 0 122.405 121.240 1.165 0.031 1.039
S1E C1E #7 S2E 72 41 72 0 123.160 130.128 -6.968 1.018 0.912
TOTAL ANGLE STRAIN ENERGY = 8.3032
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 H1 41 10 28 0 124.112 -3.955 0.014 -0.042 0.300
H1 N1 #3 C1 28 10 41 0 124.112 -3.955 0.004 -0.004 0.100
C1 N1 #3 N1E 41 10 10 0 122.108 8.365 0.014 0.089 0.300
N1E N1 #3 C1 10 10 41 0 122.108 8.365 0.066 0.417 0.300
H1 N1 #3 N1E 28 10 10 0 113.780 -0.935 0.004 -0.001 0.100
N1E N1 #3 H1 10 10 28 0 113.780 -0.935 0.066 -0.047 0.300
S1 C1 #4 S2 72 41 72 0 123.160 -6.968 0.026 -0.229 0.500
S2 C1 #4 S1 72 41 72 0 123.160 -6.968 0.028 -0.242 0.500
S1 C1 #4 N1 72 41 10 0 114.435 -6.805 0.026 -0.224 0.500
N1 C1 #4 S1 10 41 72 0 114.435 -6.805 0.014 -0.073 0.300
S2 C1 #4 N1 72 41 10 0 122.405 1.165 0.028 0.040 0.500
N1 C1 #4 S2 10 41 72 0 122.405 1.165 0.014 0.012 0.300
N1 N1E #6 C1E 10 10 41 0 122.108 8.365 0.066 0.417 0.300
C1E N1E #6 N1 41 10 10 0 122.108 8.365 0.014 0.089 0.300
N1 N1E #6 H1E 10 10 28 0 113.780 -0.935 0.066 -0.047 0.300
H1E N1E #6 N1 28 10 10 0 113.780 -0.935 0.004 -0.001 0.100
C1E N1E #6 H1E 41 10 28 0 124.112 -3.955 0.014 -0.042 0.300
H1E N1E #6 C1E 28 10 41 0 124.112 -3.955 0.004 -0.004 0.100
N1E C1E #7 S1E 10 41 72 0 114.435 -6.805 0.014 -0.073 0.300
S1E C1E #7 N1E 72 41 10 0 114.435 -6.805 0.026 -0.224 0.500
N1E C1E #7 S2E 10 41 72 0 122.405 1.165 0.014 0.012 0.300
S2E C1E #7 N1E 72 41 10 0 122.405 1.165 0.028 0.040 0.500
S1E C1E #7 S2E 72 41 72 0 123.160 -6.968 0.026 -0.229 0.500
S2E C1E #7 S1E 72 41 72 0 123.160 -6.968 0.028 -0.242 0.500
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6039
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H1 N1E #6 41 10 28 10 0.000 0.000 -0.020
C1 N1 N1E H1 #5 41 10 10 28 0.000 0.000 -0.020
H1 N1 N1E C1 #4 28 10 10 41 0.000 0.000 -0.020
S1 C1 S2 N1 #3 72 41 72 10 0.000 0.000 0.180
S1 C1 N1 S2 #2 72 41 10 72 0.000 0.000 0.180
S2 C1 N1 S1 #1 72 41 10 72 0.000 0.000 0.180
N1 N1E C1E H1E #8 10 10 41 28 0.000 0.000 -0.020
N1 N1E H1E C1E #7 10 10 28 41 0.000 0.000 -0.020
C1E N1E H1E N1 #3 41 10 28 10 0.000 0.000 -0.020
N1E C1E S1E S2E #10 10 41 72 72 0.000 0.000 0.180
N1E C1E S2E S1E #9 10 41 72 72 0.000 0.000 0.180
S1E C1E S2E N1E #6 72 41 72 10 0.000 0.000 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 N1 #3 H1 72 41 10 28 0 -0.006 0.000 0.000 6.000 0.000
S1 C1 #4 N1 #3 N1E 72 41 10 10 0 179.999 0.000 0.000 6.000 0.000
S2 C1 #4 N1 #3 H1 72 41 10 28 0 179.999 0.000 0.000 6.000 0.000
S2 C1 #4 N1 #3 N1E 72 41 10 10 0 0.005 0.000 0.000 6.000 0.000
N1 N1E #6 C1E #7 S1E 10 10 41 72 0 179.997 0.000 0.000 6.000 0.000
N1 N1E #6 C1E #7 S2E 10 10 41 72 0 -0.001 0.000 0.000 6.000 0.000
C1 N1 #3 N1E #6 C1E 41 10 10 41 0 180.000 0.000 0.000 0.000 0.000
C1 N1 #3 N1E #6 H1E 41 10 10 28 0 -0.005 0.000 0.000 0.000 0.000
H1 N1 #3 N1E #6 C1E 28 10 10 41 0 0.005 0.000 0.000 0.000 0.000
H1 N1 #3 N1E #6 H1E 28 10 10 28 0 -180.000 0.000 0.000 0.000 0.000
H1E N1E #6 C1E #7 S1E 28 10 41 72 0 0.003 0.000 0.000 6.000 0.000
H1E N1E #6 C1E #7 S2E 28 10 41 72 0 -179.995 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.256 8.957 17.891 -8.934 15.299 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H1 #5 S1 #1 2.710 -0.019 0.072 -0.091 -25.045 2.924 0.028
N1E #6 S1 #1 3.946 -0.033 0.430 -0.463 31.128 4.379 0.118
N1E #6 S2 #2 3.027 4.755 7.303 -2.548 40.434 4.379 0.118
C1E #7 S1 #1 4.989 -0.082 0.024 -0.105 -39.341 4.407 0.119
C1E #7 S2 #2 4.363 -0.119 0.135 -0.254 -44.920 4.407 0.119
C1E #7 C1 #4 3.653 -0.038 0.201 -0.239 42.610 3.984 0.068
C1E #7 H1 #5 2.571 0.298 0.628 -0.330 27.990 3.299 0.033
H1E #8 S2 #2 2.525 0.024 0.167 -0.143 -35.779 2.924 0.028
H1E #8 C1 #4 2.571 0.298 0.628 -0.330 27.990 3.299 0.033
S1E #9 S2 #2 5.235 -0.197 0.065 -0.262 35.344 4.695 0.268
S1E #9 N1 #3 3.946 -0.033 0.430 -0.463 31.128 4.379 0.118
S1E #9 C1 #4 4.989 -0.082 0.024 -0.105 -39.341 4.407 0.119
S1E #9 H1E #8 2.710 -0.019 0.072 -0.091 -25.045 2.924 0.028
S2E #10 S1 #1 5.235 -0.197 0.065 -0.262 35.344 4.695 0.268
S2E #10 S2 #2 5.527 -0.152 0.032 -0.183 33.492 4.695 0.268
S2E #10 N1 #3 3.027 4.755 7.303 -2.548 40.434 4.379 0.118
S2E #10 C1 #4 4.363 -0.119 0.135 -0.254 -44.920 4.407 0.119
S2E #10 H1 #5 2.525 0.024 0.167 -0.143 -35.779 2.924 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2-BIS(METHYLTRITHIOCARBONATO)-ETHANE (AT -40 DEG.C) 981051410
New Structure Name/Conformational Index: DIGCUR
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S11 #1 S=C S21 #2 S S31 #3 S C11 #4 CR
C21 #5 CSS C31 #6 CR H11 #7 HC H21 #8 HC
H31 #9 HC H41 #10 HC H51 #11 HC C31A #12 CR
S31A #13 S H41A #14 HC H51A #15 HC C21A #16 CSS
S11A #17 S=C S21A #18 S C11A #19 CR H11A #20 HC
H21A #21 HC H31A #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S11 #1 16 S21 #2 15 S31 #3 15 C11 #4 1
C21 #5 3 C31 #6 1 H11 #7 5 H21 #8 5
H31 #9 5 H41 #10 5 H51 #11 5 C31A #12 1
S31A #13 15 H41A #14 5 H51A #15 5 C21A #16 3
S11A #17 16 S21A #18 15 C11A #19 1 H11A #20 5
H21A #21 5 H31A #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S11 #1 0.000 S21 #2 0.000 S31 #3 0.000 C11 #4 0.000
C21 #5 0.000 C31 #6 0.000 H11 #7 0.000 H21 #8 0.000
H31 #9 0.000 H41 #10 0.000 H51 #11 0.000 C31A #12 0.000
S31A #13 0.000 H41A #14 0.000 H51A #15 0.000 C21A #16 0.000
S11A #17 0.000 S21A #18 0.000 C11A #19 0.000 H11A #20 0.000
H21A #21 0.000 H31A #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S11 #1 -0.380 S21 #2 -0.371 S31 #3 -0.371 C11 #4 0.230
C21 #5 0.662 C31 #6 0.230 H11 #7 0.000 H21 #8 0.000
H31 #9 0.000 H41 #10 0.000 H51 #11 0.000 C31A #12 0.230
S31A #13 -0.371 H41A #14 0.000 H51A #15 0.000 C21A #16 0.662
S11A #17 -0.380 S21A #18 -0.371 C11A #19 0.230 H11A #20 0.000
H21A #21 0.000 H31A #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -17.62973
Bond Stretching 0.39197
Angle Bending 2.32995
Out-of-Plane Bending 0.00723
Stretch-Bend 0.06962
Bond Torsion
Rotatable Bonds 10.83467
Ring Bonds 0.00000
Total Torsion 10.83467
Nonbonded
vdW Repulsion 22.65524
vdW Attraction -17.52422
Net vdW 5.13102
Electrostatic -36.39420
RMS gradient = 1.49E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S11 #1 C21 #5 16 3 0 1.672 1.665 0.007 0.016 4.735
S21 #2 C11 #4 15 1 0 1.807 1.805 0.002 0.001 2.893
S21 #2 C21 #5 15 3 0 1.758 1.748 0.010 0.025 3.536
S31 #3 C21 #5 15 3 0 1.758 1.748 0.010 0.025 3.536
S31 #3 C31 #6 15 1 0 1.824 1.805 0.019 0.070 2.893
C11 #4 H11 #7 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #4 H21 #8 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #4 H31 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C31 #6 H41 #10 1 5 0 1.095 1.093 0.002 0.001 4.766
C31 #6 H51 #11 1 5 0 1.094 1.093 0.001 0.001 4.766
C31 #6 C31A #12 1 1 0 1.528 1.508 0.020 0.115 4.258
C31A #12 S31A #13 1 15 0 1.824 1.805 0.019 0.070 2.893
C31A #12 H41A #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C31A #12 H51A #15 1 5 0 1.094 1.093 0.001 0.001 4.766
S31A #13 C21A #16 15 3 0 1.758 1.748 0.010 0.025 3.536
C21A #16 S11A #17 3 16 0 1.672 1.665 0.007 0.016 4.735
C21A #16 S21A #18 3 15 0 1.758 1.748 0.010 0.024 3.536
S21A #18 C11A #19 15 1 0 1.807 1.805 0.002 0.001 2.893
C11A #19 H11A #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C11A #19 H21A #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11A #19 H31A #22 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.3920
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C11 S21 #2 C21 1 15 3 0 98.915 97.326 1.589 0.073 1.325
C21 S31 #3 C31 3 15 1 0 100.742 97.326 3.416 0.331 1.325
S21 C11 #4 H11 15 1 5 0 109.171 109.609 -0.438 0.002 0.576
S21 C11 #4 H21 15 1 5 0 110.744 109.609 1.135 0.016 0.576
S21 C11 #4 H31 15 1 5 0 110.718 109.609 1.109 0.015 0.576
H11 C11 #4 H21 5 1 5 0 108.419 108.836 -0.417 0.002 0.516
H11 C11 #4 H31 5 1 5 0 108.444 108.836 -0.392 0.002 0.516
H21 C11 #4 H31 5 1 5 0 109.283 108.836 0.447 0.002 0.516
S11 C21 #5 S21 16 3 15 0 122.677 124.329 -1.652 0.059 0.981
S11 C21 #5 S31 16 3 15 0 123.639 124.329 -0.690 0.010 0.981
S21 C21 #5 S31 15 3 15 0 113.681 115.620 -1.939 0.093 1.109
S31 C31 #6 H41 15 1 5 0 109.832 109.609 0.223 0.001 0.576
S31 C31 #6 H51 15 1 5 0 105.827 109.609 -3.782 0.185 0.576
S31 C31 #6 C31A 15 1 1 0 111.980 107.397 4.583 0.331 0.743
H41 C31 #6 H51 5 1 5 0 107.203 108.836 -1.633 0.031 0.516
H41 C31 #6 C31A 5 1 1 0 111.438 110.549 0.889 0.011 0.636
H51 C31 #6 C31A 5 1 1 0 110.304 110.549 -0.245 0.001 0.636
C31 C31A #12 S31A 1 1 15 0 111.980 107.397 4.583 0.331 0.743
C31 C31A #12 H41A 1 1 5 0 111.438 110.549 0.889 0.011 0.636
C31 C31A #12 H51A 1 1 5 0 110.300 110.549 -0.249 0.001 0.636
S31A C31A #12 H41A 15 1 5 0 109.831 109.609 0.222 0.001 0.576
S31A C31A #12 H51A 15 1 5 0 105.828 109.609 -3.781 0.185 0.576
H41A C31A #12 H51A 5 1 5 0 107.206 108.836 -1.630 0.030 0.516
C31A S31A #13 C21A 1 15 3 0 100.740 97.326 3.414 0.330 1.325
S31A C21A #16 S11A 15 3 16 0 123.633 124.329 -0.696 0.010 0.981
S31A C21A #16 S21A 15 3 15 0 113.682 115.620 -1.938 0.093 1.109
S11A C21A #16 S21A 16 3 15 0 122.681 124.329 -1.648 0.059 0.981
C21A S21A #18 C11A 3 15 1 0 98.916 97.326 1.590 0.073 1.325
S21A C11A #19 H11A 15 1 5 0 109.166 109.609 -0.443 0.002 0.576
S21A C11A #19 H21A 15 1 5 0 110.744 109.609 1.135 0.016 0.576
S21A C11A #19 H31A 15 1 5 0 110.716 109.609 1.107 0.015 0.576
H11A C11A #19 H21A 5 1 5 0 108.416 108.836 -0.420 0.002 0.516
H11A C11A #19 H31A 5 1 5 0 108.448 108.836 -0.388 0.002 0.516
H21A C11A #19 H31A 5 1 5 0 109.288 108.836 0.452 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 2.3300
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C11 S21 #2 C21 1 15 3 0 98.915 1.589 0.002 0.003 0.300
C21 S21 #2 C11 3 15 1 0 98.915 1.589 0.010 0.012 0.300
C21 S31 #3 C31 3 15 1 0 100.742 3.416 0.010 0.026 0.300
C31 S31 #3 C21 1 15 3 0 100.742 3.416 0.019 0.048 0.300
S21 C11 #4 H11 15 1 5 0 109.171 -0.438 0.002 -0.001 0.255
H11 C11 #4 S21 5 1 15 0 109.171 -0.438 0.000 0.000 0.018
S21 C11 #4 H21 15 1 5 0 110.744 1.135 0.002 0.002 0.255
H21 C11 #4 S21 5 1 15 0 110.744 1.135 0.000 0.000 0.018
S21 C11 #4 H31 15 1 5 0 110.718 1.109 0.002 0.002 0.255
H31 C11 #4 S21 5 1 15 0 110.718 1.109 0.000 0.000 0.018
H11 C11 #4 H21 5 1 5 0 108.419 -0.417 0.000 0.000 0.115
H21 C11 #4 H11 5 1 5 0 108.419 -0.417 0.000 0.000 0.115
H11 C11 #4 H31 5 1 5 0 108.444 -0.392 0.000 0.000 0.115
H31 C11 #4 H11 5 1 5 0 108.444 -0.392 0.000 0.000 0.115
H21 C11 #4 H31 5 1 5 0 109.283 0.447 0.000 0.000 0.115
H31 C11 #4 H21 5 1 5 0 109.283 0.447 0.000 0.000 0.115
S11 C21 #5 S21 16 3 15 0 122.677 -1.652 0.007 -0.014 0.500
S21 C21 #5 S11 15 3 16 0 122.677 -1.652 0.010 -0.021 0.500
S11 C21 #5 S31 16 3 15 0 123.639 -0.690 0.007 -0.006 0.500
S31 C21 #5 S11 15 3 16 0 123.639 -0.690 0.010 -0.009 0.500
S21 C21 #5 S31 15 3 15 0 113.681 -1.939 0.010 -0.024 0.500
S31 C21 #5 S21 15 3 15 0 113.681 -1.939 0.010 -0.025 0.500
S31 C31 #6 H41 15 1 5 0 109.832 0.223 0.019 0.003 0.255
H41 C31 #6 S31 5 1 15 0 109.832 0.223 0.002 0.000 0.018
S31 C31 #6 H51 15 1 5 0 105.827 -3.782 0.019 -0.045 0.255
H51 C31 #6 S31 5 1 15 0 105.827 -3.782 0.001 0.000 0.018
S31 C31 #6 C31A 15 1 1 0 111.980 4.583 0.019 0.047 0.217
C31A C31 #6 S31 1 1 15 0 111.980 4.583 0.020 0.032 0.139
H41 C31 #6 H51 5 1 5 0 107.203 -1.633 0.002 -0.001 0.115
H51 C31 #6 H41 5 1 5 0 107.203 -1.633 0.001 -0.001 0.115
H41 C31 #6 C31A 5 1 1 0 111.438 0.889 0.002 0.000 0.070
C31A C31 #6 H41 1 1 5 0 111.438 0.889 0.020 0.010 0.227
H51 C31 #6 C31A 5 1 1 0 110.304 -0.245 0.001 0.000 0.070
C31A C31 #6 H51 1 1 5 0 110.304 -0.245 0.020 -0.003 0.227
C31 C31A #12 S31A 1 1 15 0 111.980 4.583 0.020 0.032 0.139
S31A C31A #12 C31 15 1 1 0 111.980 4.583 0.019 0.047 0.217
C31 C31A #12 H41A 1 1 5 0 111.438 0.889 0.020 0.010 0.227
H41A C31A #12 C31 5 1 1 0 111.438 0.889 0.002 0.000 0.070
C31 C31A #12 H51A 1 1 5 0 110.300 -0.249 0.020 -0.003 0.227
H51A C31A #12 C31 5 1 1 0 110.300 -0.249 0.001 0.000 0.070
S31A C31A #12 H41A 15 1 5 0 109.831 0.222 0.019 0.003 0.255
H41A C31A #12 S31A 5 1 15 0 109.831 0.222 0.002 0.000 0.018
S31A C31A #12 H51A 15 1 5 0 105.828 -3.781 0.019 -0.045 0.255
H51A C31A #12 S31A 5 1 15 0 105.828 -3.781 0.001 0.000 0.018
H41A C31A #12 H51A 5 1 5 0 107.206 -1.630 0.002 -0.001 0.115
H51A C31A #12 H41A 5 1 5 0 107.206 -1.630 0.001 -0.001 0.115
C31A S31A #13 C21A 1 15 3 0 100.740 3.414 0.019 0.048 0.300
C21A S31A #13 C31A 3 15 1 0 100.740 3.414 0.010 0.026 0.300
S31A C21A #16 S11A 15 3 16 0 123.633 -0.696 0.010 -0.009 0.500
S11A C21A #16 S31A 16 3 15 0 123.633 -0.696 0.007 -0.006 0.500
S31A C21A #16 S21A 15 3 15 0 113.682 -1.938 0.010 -0.025 0.500
S21A C21A #16 S31A 15 3 15 0 113.682 -1.938 0.010 -0.024 0.500
S11A C21A #16 S21A 16 3 15 0 122.681 -1.648 0.007 -0.014 0.500
S21A C21A #16 S11A 15 3 16 0 122.681 -1.648 0.010 -0.020 0.500
C21A S21A #18 C11A 3 15 1 0 98.916 1.590 0.010 0.012 0.300
C11A S21A #18 C21A 1 15 3 0 98.916 1.590 0.002 0.003 0.300
S21A C11A #19 H11A 15 1 5 0 109.166 -0.443 0.002 -0.001 0.255
H11A C11A #19 S21A 5 1 15 0 109.166 -0.443 0.000 0.000 0.018
S21A C11A #19 H21A 15 1 5 0 110.744 1.135 0.002 0.002 0.255
H21A C11A #19 S21A 5 1 15 0 110.744 1.135 0.000 0.000 0.018
S21A C11A #19 H31A 15 1 5 0 110.716 1.107 0.002 0.002 0.255
H31A C11A #19 S21A 5 1 15 0 110.716 1.107 0.000 0.000 0.018
H11A C11A #19 H21A 5 1 5 0 108.416 -0.420 0.000 0.000 0.115
H21A C11A #19 H11A 5 1 5 0 108.416 -0.420 0.000 0.000 0.115
H11A C11A #19 H31A 5 1 5 0 108.448 -0.388 0.000 0.000 0.115
H31A C11A #19 H11A 5 1 5 0 108.448 -0.388 0.000 0.000 0.115
H21A C11A #19 H31A 5 1 5 0 109.288 0.452 0.000 0.000 0.115
H31A C11A #19 H21A 5 1 5 0 109.288 0.452 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0696
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S11 C21 S21 S31 #3 16 3 15 15 0.661 0.001 0.130
S11 C21 S31 S21 #2 16 3 15 15 -0.669 0.001 0.130
S21 C21 S31 S11 #1 15 3 15 16 0.608 0.001 0.130
S31A C21A S11A S21A #18 15 3 16 15 -0.677 0.001 0.130
S31A C21A S21A S11A #17 15 3 15 16 0.615 0.001 0.130
S11A C21A S21A S31A #13 16 3 15 15 -0.669 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0072
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S11 C21 #5 S21 #2 C11 16 3 15 1 0 -88.151 1.422 0.000 1.423 0.000
S11 C21 #5 S31 #3 C31 16 3 15 1 0 -71.843 1.285 0.000 1.423 0.000
S21 C21 #5 S31 #3 C31 15 3 15 1 0 108.887 1.274 0.000 1.423 0.000
S31 C21 #5 S21 #2 C11 15 3 15 1 0 91.127 1.422 0.000 1.423 0.000
S31 C31 #6 C31A #12 S31A 15 1 1 15 0 180.000 0.000 -0.177 0.000 0.049
S31 C31 #6 C31A #12 H41A 15 1 1 5 0 -56.528 0.441 1.142 -0.644 0.367
S31 C31 #6 C31A #12 H51A 15 1 1 5 0 62.425 0.331 1.142 -0.644 0.367
C21 S21 #2 C11 #4 H11 3 15 1 5 0 -178.808 0.000 0.000 0.000 0.400
C21 S21 #2 C11 #4 H21 3 15 1 5 0 61.892 0.001 0.000 0.000 0.400
C21 S21 #2 C11 #4 H31 3 15 1 5 0 -59.493 0.000 0.000 0.000 0.400
C21 S31 #3 C31 #6 H41 3 15 1 5 0 52.474 0.015 0.000 0.000 0.400
C21 S31 #3 C31 #6 H51 3 15 1 5 0 167.879 0.039 0.000 0.000 0.400
C21 S31 #3 C31 #6 C31A 3 15 1 1 0 -71.898 0.038 0.000 0.000 0.400
C31 C31A #12 S31A #13 C21A 1 1 15 3 0 71.894 0.038 0.000 0.000 0.400
H41 C31 #6 C31A #12 S31A 5 1 1 15 0 56.528 0.441 1.142 -0.644 0.367
H41 C31 #6 C31A #12 H41A 5 1 1 5 0 -180.000 0.000 0.284 -1.386 0.314
H41 C31 #6 C31A #12 H51A 5 1 1 5 0 -61.047 -0.850 0.284 -1.386 0.314
H51 C31 #6 C31A #12 S31A 5 1 1 15 0 -62.423 0.331 1.142 -0.644 0.367
H51 C31 #6 C31A #12 H41A 5 1 1 5 0 61.049 -0.850 0.284 -1.386 0.314
H51 C31 #6 C31A #12 H51A 5 1 1 5 0 -179.998 0.000 0.284 -1.386 0.314
C31A S31A #13 C21A #16 S11A 1 15 3 16 0 71.848 1.285 0.000 1.423 0.000
C31A S31A #13 C21A #16 S21A 1 15 3 15 0 -108.890 1.274 0.000 1.423 0.000
S31A C21A #16 S21A #18 C11A 15 3 15 1 0 -91.126 1.422 0.000 1.423 0.000
H41A C31A #12 S31A #13 C21A 5 1 15 3 0 -52.478 0.015 0.000 0.000 0.400
H51A C31A #12 S31A #13 C21A 5 1 15 3 0 -167.888 0.039 0.000 0.000 0.400
C21A S21A #18 C11A #19 H11A 3 15 1 5 0 178.812 0.000 0.000 0.000 0.400
C21A S21A #18 C11A #19 H21A 3 15 1 5 0 -61.895 0.001 0.000 0.000 0.400
C21A S21A #18 C11A #19 H31A 3 15 1 5 0 59.496 0.000 0.000 0.000 0.400
S11A C21A #16 S21A #18 C11A 16 3 15 1 0 88.144 1.422 0.000 1.423 0.000
TOTAL TORSION STRAIN ENERGY = 10.8347
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-20.429 5.131 22.655 -17.524 -36.394 10.835
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C11 #4 S11 #1 3.695 0.218 0.924 -0.706 -5.812 4.372 0.118
C11 #4 S31 #3 3.664 0.050 0.654 -0.605 -5.722 4.180 0.128
C31 #6 S11 #1 3.569 0.485 1.367 -0.883 -6.014 4.372 0.118
C31 #6 S21 #2 3.941 -0.107 0.269 -0.376 -5.325 4.180 0.128
H11 #7 C21 #5 3.690 -0.027 0.022 -0.050 0.000 3.633 0.027
H21 #8 S11 #1 3.385 0.165 0.455 -0.290 0.000 4.159 0.038
H21 #8 S31 #3 4.111 -0.041 0.025 -0.066 0.000 3.929 0.044
H21 #8 C21 #5 2.911 0.159 0.390 -0.231 0.000 3.633 0.027
H31 #9 S11 #1 4.034 -0.037 0.056 -0.093 0.000 4.159 0.038
H31 #9 S31 #3 3.313 0.087 0.357 -0.270 0.000 3.929 0.044
H31 #9 C21 #5 2.888 0.182 0.425 -0.243 0.000 3.633 0.027
H41 #10 S11 #1 3.127 0.573 1.055 -0.482 0.000 4.159 0.038
H41 #10 S21 #2 4.287 -0.036 0.014 -0.050 0.000 3.929 0.044
H41 #10 C21 #5 2.871 0.201 0.454 -0.253 0.000 3.633 0.027
H51 #11 S11 #1 4.481 -0.032 0.014 -0.047 0.000 4.159 0.038
H51 #11 C21 #5 3.695 -0.027 0.022 -0.049 0.000 3.633 0.027
C31A #12 S11 #1 4.291 -0.117 0.150 -0.267 -6.686 4.372 0.118
C31A #12 S21 #2 3.862 -0.083 0.346 -0.429 -7.243 4.180 0.128
C31A #12 C21 #5 3.299 0.181 0.625 -0.445 11.322 3.961 0.068
S31A #13 S11 #1 5.545 -0.120 0.018 -0.139 8.367 4.529 0.263
S31A #13 S21 #2 5.525 -0.102 0.012 -0.114 8.199 4.369 0.268
S31A #13 S31 #3 4.451 -0.264 0.212 -0.475 7.616 4.369 0.268
S31A #13 C21 #5 4.914 -0.076 0.016 -0.092 -16.431 4.198 0.129
S31A #13 H41 #10 2.968 0.629 1.176 -0.547 0.000 3.929 0.044
S31A #13 H51 #11 3.002 0.538 1.046 -0.508 0.000 3.929 0.044
H41A #14 S21 #2 3.961 -0.044 0.040 -0.084 0.000 3.929 0.044
H41A #14 S31 #3 2.968 0.629 1.176 -0.547 0.000 3.929 0.044
H41A #14 C21 #5 3.725 -0.027 0.020 -0.047 0.000 3.633 0.027
H41A #14 H41 #10 3.094 -0.020 0.013 -0.033 0.000 2.970 0.022
H41A #14 H51 #11 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H51A #15 S11 #1 3.824 -0.023 0.109 -0.131 0.000 4.159 0.038
H51A #15 S21 #2 3.185 0.208 0.556 -0.348 0.000 3.929 0.044
H51A #15 S31 #3 3.002 0.538 1.046 -0.509 0.000 3.929 0.044
H51A #15 C21 #5 2.899 0.171 0.408 -0.238 0.000 3.633 0.027
H51A #15 H41 #10 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H51A #15 H51 #11 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
C21A #16 S31 #3 4.914 -0.076 0.016 -0.092 -16.431 4.198 0.129
C21A #16 C31 #6 3.299 0.181 0.626 -0.445 11.322 3.961 0.068
C21A #16 H41 #10 3.725 -0.027 0.020 -0.047 0.000 3.633 0.027
C21A #16 H51 #11 2.899 0.171 0.409 -0.238 0.000 3.633 0.027
C21A #16 H41A #14 2.871 0.201 0.454 -0.253 0.000 3.633 0.027
C21A #16 H51A #15 3.695 -0.027 0.022 -0.049 0.000 3.633 0.027
S11A #17 S31 #3 5.545 -0.120 0.018 -0.139 8.368 4.529 0.263
S11A #17 C31 #6 4.291 -0.117 0.150 -0.267 -6.686 4.372 0.118
S11A #17 H51 #11 3.824 -0.023 0.109 -0.131 0.000 4.159 0.038
S11A #17 C31A #12 3.569 0.485 1.368 -0.883 -6.015 4.372 0.118
S11A #17 H41A #14 3.127 0.573 1.056 -0.482 0.000 4.159 0.038
S11A #17 H51A #15 4.481 -0.032 0.014 -0.047 0.000 4.159 0.038
S21A #18 S31 #3 5.525 -0.102 0.012 -0.114 8.199 4.369 0.268
S21A #18 C31 #6 3.862 -0.083 0.346 -0.429 -7.243 4.180 0.128
S21A #18 H41 #10 3.961 -0.044 0.040 -0.084 0.000 3.929 0.044
S21A #18 H51 #11 3.185 0.208 0.556 -0.348 0.000 3.929 0.044
S21A #18 C31A #12 3.941 -0.107 0.269 -0.376 -5.325 4.180 0.128
S21A #18 H41A #14 4.287 -0.036 0.014 -0.050 0.000 3.929 0.044
C11A #19 S31A #13 3.664 0.050 0.654 -0.605 -5.722 4.180 0.128
C11A #19 S11A #17 3.695 0.218 0.924 -0.706 -5.812 4.372 0.118
H11A #20 C21A #16 3.690 -0.027 0.022 -0.050 0.000 3.633 0.027
H21A #21 S31A #13 4.111 -0.041 0.025 -0.066 0.000 3.929 0.044
H21A #21 C21A #16 2.911 0.159 0.390 -0.231 0.000 3.633 0.027
H21A #21 S11A #17 3.385 0.165 0.455 -0.290 0.000 4.159 0.038
H31A #22 S31A #13 3.313 0.087 0.357 -0.270 0.000 3.929 0.044
H31A #22 C21A #16 2.888 0.182 0.425 -0.243 0.000 3.633 0.027
H31A #22 S11A #17 4.034 -0.037 0.056 -0.093 0.000 4.159 0.038
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
OBAFLUORIN ACETONITRILE SOLVATE 981051410
New Structure Name/Conformational Index: DIGLEK
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CO O2 #2 OC=O O11 #3 O=CN O13 #4 OC=C
O14 #5 OC=C O15 #6 O2N O16 #7 O2N N1 #8 NC=O
N2 #9 NO2 C1 #10 COO C2 #11 CR4R C3 #12 CR4R
C4 #13 CR C5 #14 CB C6 #15 CB C7 #16 CB
C8 #17 CB C9 #18 CB C10 #19 CB C11 #20 C=ON
C12 #21 CB C13 #22 CB C14 #23 CB C15 #24 CB
C16 #25 CB C17 #26 CB H2 #27 HC H3 #28 HC
H41 #29 HC H42 #30 HC H6 #31 HC H7 #32 HC
H9 #33 HC H10 #34 HC H15 #35 HC H16 #36 HC
H17 #37 HC H1 #38 HNCO H14 #39 HOCC H13 #40 HOCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O11 #3 7 O13 #4 6
O14 #5 6 O15 #6 32 O16 #7 32 N1 #8 10
N2 #9 45 C1 #10 3 C2 #11 20 C3 #12 20
C4 #13 1 C5 #14 37 C6 #15 37 C7 #16 37
C8 #17 37 C9 #18 37 C10 #19 37 C11 #20 3
C12 #21 37 C13 #22 37 C14 #23 37 C15 #24 37
C16 #25 37 C17 #26 37 H2 #27 5 H3 #28 5
H41 #29 5 H42 #30 5 H6 #31 5 H7 #32 5
H9 #33 5 H10 #34 5 H15 #35 5 H16 #36 5
H17 #37 5 H1 #38 28 H14 #39 29 H13 #40 29
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O11 #3 0.000 O13 #4 0.000
O14 #5 0.000 O15 #6 0.000 O16 #7 0.000 N1 #8 0.000
N2 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000
C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000
C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000
C12 #21 0.000 C13 #22 0.000 C14 #23 0.000 C15 #24 0.000
C16 #25 0.000 C17 #26 0.000 H2 #27 0.000 H3 #28 0.000
H41 #29 0.000 H42 #30 0.000 H6 #31 0.000 H7 #32 0.000
H9 #33 0.000 H10 #34 0.000 H15 #35 0.000 H16 #36 0.000
H17 #37 0.000 H1 #38 0.000 H14 #39 0.000 H13 #40 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.408 O11 #3 -0.570 O13 #4 -0.532
O14 #5 -0.532 O15 #6 -0.520 O16 #7 -0.520 N1 #8 -0.655
N2 #9 0.907 C1 #10 0.667 C2 #11 0.278 C3 #12 0.258
C4 #13 0.143 C5 #14 -0.143 C6 #15 -0.150 C7 #16 -0.150
C8 #17 0.133 C9 #18 -0.150 C10 #19 -0.150 C11 #20 0.544
C12 #21 0.086 C13 #22 0.083 C14 #23 0.083 C15 #24 -0.150
C16 #25 -0.150 C17 #26 -0.150 H2 #27 0.000 H3 #28 0.000
H41 #29 0.000 H42 #30 0.000 H6 #31 0.150 H7 #32 0.150
H9 #33 0.150 H10 #34 0.150 H15 #35 0.150 H16 #36 0.150
H17 #37 0.150 H1 #38 0.370 H14 #39 0.450 H13 #40 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 87.73653
Bond Stretching 5.41270
Angle Bending 13.60758
Out-of-Plane Bending 0.08715
Stretch-Bend 0.24989
Bond Torsion
Rotatable Bonds 2.04098
Ring Bonds 2.24634
Total Torsion 4.28733
Nonbonded
vdW Repulsion 100.70802
vdW Attraction -55.84608
Net vdW 44.86195
Electrostatic 19.22993
RMS gradient = 4.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #10 7 3 0 1.209 1.222 -0.013 0.151 12.950
O2 #2 C1 #10 6 3 0 1.356 1.355 0.001 0.000 5.801
O2 #2 C3 #12 6 20 0 1.468 1.433 0.035 0.451 5.623
O11 #3 C11 #20 7 3 0 1.229 1.222 0.007 0.051 12.950
O13 #4 C13 #22 6 37 0 1.375 1.376 -0.001 0.001 5.614
O13 #4 H13 #40 6 29 0 0.986 0.973 0.013 0.087 7.839
O14 #5 C14 #23 6 37 0 1.365 1.376 -0.011 0.048 5.614
O14 #5 H14 #39 6 29 0 0.979 0.973 0.006 0.019 7.839
O15 #6 N2 #9 32 45 0 1.239 1.233 0.006 0.026 9.420
O16 #7 N2 #9 32 45 0 1.240 1.233 0.007 0.031 9.420
N1 #8 C2 #11 10 20 0 1.485 1.456 0.029 0.250 4.240
N1 #8 C11 #20 10 3 0 1.379 1.369 0.010 0.039 5.829
N1 #8 H1 #38 10 28 0 1.013 1.015 -0.002 0.002 6.663
N2 #9 C8 #17 45 37 0 1.468 1.431 0.037 0.426 4.705
C1 #10 C2 #11 3 20 0 1.545 1.530 0.015 0.055 3.298
C2 #11 C3 #12 20 20 0 1.550 1.526 0.024 0.144 3.663
C2 #11 H2 #27 20 5 0 1.097 1.093 0.004 0.005 4.852
C3 #12 C4 #13 20 1 0 1.531 1.504 0.027 0.226 4.650
C3 #12 H3 #28 20 5 0 1.098 1.093 0.005 0.009 4.852
C4 #13 C5 #14 1 37 0 1.511 1.486 0.025 0.213 4.957
C4 #13 H41 #29 1 5 0 1.097 1.093 0.004 0.006 4.766
C4 #13 H42 #30 1 5 0 1.097 1.093 0.004 0.007 4.766
C5 #14 C6 #15 37 37 0 1.403 1.374 0.029 0.319 5.573
C5 #14 C10 #19 37 37 0 1.405 1.374 0.031 0.367 5.573
C6 #15 C7 #16 37 37 0 1.398 1.374 0.024 0.217 5.573
C6 #15 H6 #31 37 5 0 1.088 1.084 0.004 0.007 5.306
C7 #16 C8 #17 37 37 0 1.400 1.374 0.026 0.250 5.573
C7 #16 H7 #32 37 5 0 1.088 1.084 0.004 0.007 5.306
C8 #17 C9 #18 37 37 0 1.399 1.374 0.025 0.236 5.573
C9 #18 C10 #19 37 37 0 1.397 1.374 0.023 0.207 5.573
C9 #18 H9 #33 37 5 0 1.088 1.084 0.004 0.007 5.306
C10 #19 H10 #34 37 5 0 1.089 1.084 0.005 0.008 5.306
C11 #20 C12 #21 3 37 1 1.486 1.457 0.029 0.252 4.488
C12 #21 C13 #22 37 37 0 1.402 1.374 0.028 0.303 5.573
C12 #21 C17 #26 37 37 0 1.404 1.374 0.030 0.342 5.573
C13 #22 C14 #23 37 37 0 1.393 1.374 0.019 0.142 5.573
C14 #23 C15 #24 37 37 0 1.387 1.374 0.013 0.069 5.573
C15 #24 C16 #25 37 37 0 1.394 1.374 0.020 0.158 5.573
C15 #24 H15 #35 37 5 0 1.087 1.084 0.003 0.003 5.306
C16 #25 C17 #26 37 37 0 1.400 1.374 0.026 0.265 5.573
C16 #25 H16 #36 37 5 0 1.088 1.084 0.004 0.006 5.306
C17 #26 H17 #37 37 5 0 1.086 1.084 0.002 0.001 5.306
TOTAL BOND STRAIN ENERGY = 5.4127
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O2 #2 C3 3 6 20 4 92.736 91.216 1.520 0.088 1.748
C13 O13 #4 H13 37 6 29 0 107.230 105.409 1.821 0.052 0.726
C14 O14 #5 H14 37 6 29 0 105.236 105.409 -0.173 0.000 0.726
C2 N1 #8 C11 20 10 3 0 120.622 122.540 -1.918 0.077 0.936
C2 N1 #8 H1 20 10 28 0 119.378 123.394 -4.016 0.202 0.555
C11 N1 #8 H1 3 10 28 0 119.961 120.277 -0.316 0.001 0.575
O15 N2 #9 O16 32 45 32 0 124.479 128.036 -3.557 0.417 1.467
O15 N2 #9 C8 32 45 37 0 117.815 117.857 -0.042 0.000 1.298
O16 N2 #9 C8 32 45 37 0 117.705 117.857 -0.152 0.001 1.298
O1 C1 #10 O2 7 3 6 0 128.540 124.425 4.115 0.417 1.155
O1 C1 #10 C2 7 3 20 0 137.353 129.492 7.861 0.913 0.713
O2 C1 #10 C2 6 3 20 4 94.078 93.130 0.948 0.029 1.495
N1 C2 #11 C1 10 20 3 0 116.202 113.988 2.214 0.107 1.016
N1 C2 #11 C3 10 20 20 0 117.991 113.170 4.821 0.508 1.032
N1 C2 #11 H2 10 20 5 0 111.727 112.010 -0.283 0.001 0.663
C1 C2 #11 C3 3 20 20 4 82.706 88.961 -6.255 1.364 1.524
C1 C2 #11 H2 3 20 5 0 111.178 112.989 -1.811 0.045 0.624
C3 C2 #11 H2 20 20 5 0 114.079 113.940 0.139 0.000 0.564
O2 C3 #12 C2 6 20 20 4 89.612 93.413 -3.801 0.466 1.433
O2 C3 #12 C4 6 20 1 0 108.555 110.677 -2.122 0.123 1.231
O2 C3 #12 H3 6 20 5 0 108.962 111.352 -2.390 0.104 0.818
C2 C3 #12 C4 20 20 1 0 123.094 113.313 9.781 0.981 0.502
C2 C3 #12 H3 20 20 5 0 112.028 113.940 -1.912 0.046 0.564
C4 C3 #12 H3 1 20 5 0 111.634 114.057 -2.423 0.055 0.417
C3 C4 #13 C5 20 1 37 0 112.738 107.428 5.310 0.626 1.052
C3 C4 #13 H41 20 1 5 0 109.822 111.000 -1.178 0.022 0.706
C3 C4 #13 H42 20 1 5 0 109.655 111.000 -1.345 0.028 0.706
C5 C4 #13 H41 37 1 5 0 108.117 109.491 -1.374 0.026 0.627
C5 C4 #13 H42 37 1 5 0 109.912 109.491 0.421 0.002 0.627
H41 C4 #13 H42 5 1 5 0 106.389 108.836 -2.447 0.069 0.516
C4 C5 #14 C6 1 37 37 0 121.394 120.419 0.975 0.017 0.803
C4 C5 #14 C10 1 37 37 0 119.659 120.419 -0.760 0.010 0.803
C6 C5 #14 C10 37 37 37 0 118.914 119.977 -1.063 0.017 0.669
C5 C6 #15 C7 37 37 37 0 120.668 119.977 0.691 0.007 0.669
C5 C6 #15 H6 37 37 5 0 120.844 120.571 0.273 0.001 0.563
C7 C6 #15 H6 37 37 5 0 118.488 120.571 -2.083 0.054 0.563
C6 C7 #16 C8 37 37 37 0 119.630 119.977 -0.347 0.002 0.669
C6 C7 #16 H7 37 37 5 0 119.119 120.571 -1.452 0.026 0.563
C8 C7 #16 H7 37 37 5 0 121.250 120.571 0.679 0.006 0.563
N2 C8 #17 C7 45 37 37 0 119.755 112.337 7.418 1.274 1.114
N2 C8 #17 C9 45 37 37 0 119.793 112.337 7.456 1.287 1.114
C7 C8 #17 C9 37 37 37 0 120.452 119.977 0.475 0.003 0.669
C8 C9 #18 C10 37 37 37 0 119.482 119.977 -0.495 0.004 0.669
C8 C9 #18 H9 37 37 5 0 121.233 120.571 0.662 0.005 0.563
C10 C9 #18 H9 37 37 5 0 119.282 120.571 -1.289 0.021 0.563
C5 C10 #19 C9 37 37 37 0 120.810 119.977 0.833 0.010 0.669
C5 C10 #19 H10 37 37 5 0 120.553 120.571 -0.018 0.000 0.563
C9 C10 #19 H10 37 37 5 0 118.636 120.571 -1.935 0.047 0.563
O11 C11 #20 N1 7 3 10 0 122.526 127.152 -4.626 0.439 0.907
O11 C11 #20 C12 7 3 37 1 119.257 119.968 -0.711 0.008 0.734
N1 C11 #20 C12 10 3 37 1 118.147 112.495 5.652 0.741 1.101
C11 C12 #21 C13 3 37 37 1 118.961 114.475 4.486 0.341 0.798
C11 C12 #21 C17 3 37 37 1 122.043 114.475 7.568 0.949 0.798
C13 C12 #21 C17 37 37 37 0 118.996 119.977 -0.981 0.014 0.669
O13 C13 #22 C12 6 37 37 0 123.606 116.495 7.111 1.020 0.968
O13 C13 #22 C14 6 37 37 0 116.376 116.495 -0.119 0.000 0.968
C12 C13 #22 C14 37 37 37 0 120.017 119.977 0.040 0.000 0.669
O14 C14 #23 C13 6 37 37 0 120.163 116.495 3.668 0.278 0.968
O14 C14 #23 C15 6 37 37 0 118.781 116.495 2.286 0.109 0.968
C13 C14 #23 C15 37 37 37 0 121.056 119.977 1.079 0.017 0.669
C14 C15 #24 C16 37 37 37 0 119.370 119.977 -0.607 0.005 0.669
C14 C15 #24 H15 37 37 5 0 119.955 120.571 -0.616 0.005 0.563
C16 C15 #24 H15 37 37 5 0 120.671 120.571 0.100 0.000 0.563
C15 C16 #25 C17 37 37 37 0 120.258 119.977 0.281 0.001 0.669
C15 C16 #25 H16 37 37 5 0 119.604 120.571 -0.967 0.012 0.563
C17 C16 #25 H16 37 37 5 0 120.137 120.571 -0.434 0.002 0.563
C12 C17 #26 C16 37 37 37 0 120.265 119.977 0.288 0.001 0.669
C12 C17 #26 H17 37 37 5 0 121.757 120.571 1.186 0.017 0.563
C16 C17 #26 H17 37 37 5 0 117.957 120.571 -2.614 0.086 0.563
TOTAL ANGLE STRAIN ENERGY = 13.6076
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O2 #2 C3 3 6 20 4 92.736 1.520 0.001 0.002 0.456
C3 O2 #2 C1 20 6 3 4 92.736 1.520 0.035 0.050 0.379
C13 O13 #4 H13 37 6 29 0 107.230 1.821 -0.001 -0.001 0.241
H13 O13 #4 C13 29 6 37 0 107.230 1.821 0.013 0.007 0.130
C14 O14 #5 H14 37 6 29 0 105.236 -0.173 -0.011 0.001 0.241
H14 O14 #5 C14 29 6 37 0 105.236 -0.173 0.006 0.000 0.130
C2 N1 #8 C11 20 10 3 0 120.622 -1.918 0.029 -0.043 0.300
C11 N1 #8 C2 3 10 20 0 120.622 -1.918 0.010 -0.014 0.300
C2 N1 #8 H1 20 10 28 0 119.378 -4.016 0.029 -0.089 0.300
H1 N1 #8 C2 28 10 20 0 119.378 -4.016 -0.002 0.002 0.100
C11 N1 #8 H1 3 10 28 0 119.961 -0.316 0.010 -0.001 0.137
H1 N1 #8 C11 28 10 3 0 119.961 -0.316 -0.002 0.000 0.066
O15 N2 #9 O16 32 45 32 0 124.479 -3.557 0.006 -0.017 0.300
O16 N2 #9 O15 32 45 32 0 124.479 -3.557 0.007 -0.018 0.300
O15 N2 #9 C8 32 45 37 0 117.815 -0.042 0.006 0.000 0.300
C8 N2 #9 O15 37 45 32 0 117.815 -0.042 0.037 -0.001 0.300
O16 N2 #9 C8 32 45 37 0 117.705 -0.152 0.007 -0.001 0.300
C8 N2 #9 O16 37 45 32 0 117.705 -0.152 0.037 -0.004 0.300
O1 C1 #10 O2 7 3 6 0 128.540 4.115 -0.013 -0.075 0.578
O2 C1 #10 O1 6 3 7 0 128.540 4.115 0.001 0.005 0.494
O1 C1 #10 C2 7 3 20 0 137.353 7.861 -0.013 -0.214 0.865
C2 C1 #10 O1 20 3 7 0 137.353 7.861 0.015 -0.055 -0.181
O2 C1 #10 C2 6 3 20 4 94.078 0.948 0.001 0.003 1.179
C2 C1 #10 O2 20 3 6 4 94.078 0.948 0.015 0.028 0.752
N1 C2 #11 C1 10 20 3 0 116.202 2.214 0.029 0.049 0.300
C1 C2 #11 N1 3 20 10 0 116.202 2.214 0.015 0.026 0.300
N1 C2 #11 C3 10 20 20 0 117.991 4.821 0.029 0.107 0.300
C3 C2 #11 N1 20 20 10 0 117.991 4.821 0.024 0.087 0.300
N1 C2 #11 H2 10 20 5 0 111.727 -0.283 0.029 -0.006 0.300
H2 C2 #11 N1 5 20 10 0 111.727 -0.283 0.004 0.000 0.100
C1 C2 #11 C3 3 20 20 4 82.706 -6.255 0.015 -0.147 0.607
C3 C2 #11 C1 20 20 3 4 82.706 -6.255 0.024 -0.164 0.437
C1 C2 #11 H2 3 20 5 0 111.178 -1.811 0.015 0.003 -0.049
H2 C2 #11 C1 5 20 3 0 111.178 -1.811 0.004 -0.003 0.171
C3 C2 #11 H2 20 20 5 0 114.079 0.139 0.024 0.001 0.079
H2 C2 #11 C3 5 20 20 0 114.079 0.139 0.004 0.000 0.101
O2 C3 #12 C2 6 20 20 4 89.612 -3.801 0.035 -0.272 0.823
C2 C3 #12 O2 20 20 6 4 89.612 -3.801 0.024 -0.090 0.396
O2 C3 #12 C4 6 20 1 0 108.555 -2.122 0.035 -0.055 0.300
C4 C3 #12 O2 1 20 6 0 108.555 -2.122 0.027 -0.043 0.300
O2 C3 #12 H3 6 20 5 0 108.962 -2.390 0.035 -0.065 0.312
H3 C3 #12 O2 5 20 6 0 108.962 -2.390 0.005 -0.002 0.051
C2 C3 #12 C4 20 20 1 0 123.094 9.781 0.024 0.002 0.004
C4 C3 #12 C2 1 20 20 0 123.094 9.781 0.027 0.117 0.179
C2 C3 #12 H3 20 20 5 0 112.028 -1.912 0.024 -0.009 0.079
H3 C3 #12 C2 5 20 20 0 112.028 -1.912 0.005 -0.002 0.101
C4 C3 #12 H3 1 20 5 0 111.634 -2.423 0.027 -0.047 0.290
H3 C3 #12 C4 5 20 1 0 111.634 -2.423 0.005 -0.003 0.098
C3 C4 #13 C5 20 1 37 0 112.738 5.310 0.027 0.107 0.300
C5 C4 #13 C3 37 1 20 0 112.738 5.310 0.025 0.100 0.300
C3 C4 #13 H41 20 1 5 0 109.822 -1.178 0.027 -0.026 0.327
H41 C4 #13 C3 5 1 20 0 109.822 -1.178 0.004 -0.001 0.069
C3 C4 #13 H42 20 1 5 0 109.655 -1.345 0.027 -0.030 0.327
H42 C4 #13 C3 5 1 20 0 109.655 -1.345 0.004 -0.001 0.069
C5 C4 #13 H41 37 1 5 0 108.117 -1.374 0.025 -0.025 0.287
H41 C4 #13 C5 5 1 37 0 108.117 -1.374 0.004 -0.001 0.074
C5 C4 #13 H42 37 1 5 0 109.912 0.421 0.025 0.008 0.287
H42 C4 #13 C5 5 1 37 0 109.912 0.421 0.004 0.000 0.074
H41 C4 #13 H42 5 1 5 0 106.389 -2.447 0.004 -0.003 0.115
H42 C4 #13 H41 5 1 5 0 106.389 -2.447 0.004 -0.003 0.115
C4 C5 #14 C6 1 37 37 0 121.394 0.975 0.025 0.030 0.485
C6 C5 #14 C4 37 37 1 0 121.394 0.975 0.029 0.022 0.311
C4 C5 #14 C10 1 37 37 0 119.659 -0.760 0.025 -0.023 0.485
C10 C5 #14 C4 37 37 1 0 119.659 -0.760 0.031 -0.019 0.311
C6 C5 #14 C10 37 37 37 0 118.914 -1.063 0.029 0.032 -0.411
C10 C5 #14 C6 37 37 37 0 118.914 -1.063 0.031 0.034 -0.411
C5 C6 #15 C7 37 37 37 0 120.668 0.691 0.029 -0.021 -0.411
C7 C6 #15 C5 37 37 37 0 120.668 0.691 0.024 -0.017 -0.411
C5 C6 #15 H6 37 37 5 0 120.844 0.273 0.029 0.005 0.250
H6 C6 #15 C5 5 37 37 0 120.844 0.273 0.004 0.001 0.279
C7 C6 #15 H6 37 37 5 0 118.488 -2.083 0.024 -0.031 0.250
H6 C6 #15 C7 5 37 37 0 118.488 -2.083 0.004 -0.006 0.279
C6 C7 #16 C8 37 37 37 0 119.630 -0.347 0.024 0.009 -0.411
C8 C7 #16 C6 37 37 37 0 119.630 -0.347 0.026 0.009 -0.411
C6 C7 #16 H7 37 37 5 0 119.119 -1.452 0.024 -0.022 0.250
H7 C7 #16 C6 5 37 37 0 119.119 -1.452 0.004 -0.004 0.279
C8 C7 #16 H7 37 37 5 0 121.250 0.679 0.026 0.011 0.250
H7 C7 #16 C8 5 37 37 0 121.250 0.679 0.004 0.002 0.279
N2 C8 #17 C7 45 37 37 0 119.755 7.418 0.037 0.206 0.300
C7 C8 #17 N2 37 37 45 0 119.755 7.418 0.026 0.143 0.300
N2 C8 #17 C9 45 37 37 0 119.793 7.456 0.037 0.207 0.300
C9 C8 #17 N2 37 37 45 0 119.793 7.456 0.025 0.140 0.300
C7 C8 #17 C9 37 37 37 0 120.452 0.475 0.026 -0.013 -0.411
C9 C8 #17 C7 37 37 37 0 120.452 0.475 0.025 -0.012 -0.411
C8 C9 #18 C10 37 37 37 0 119.482 -0.495 0.025 0.013 -0.411
C10 C9 #18 C8 37 37 37 0 119.482 -0.495 0.023 0.012 -0.411
C8 C9 #18 H9 37 37 5 0 121.233 0.662 0.025 0.010 0.250
H9 C9 #18 C8 5 37 37 0 121.233 0.662 0.004 0.002 0.279
C10 C9 #18 H9 37 37 5 0 119.282 -1.289 0.023 -0.019 0.250
H9 C9 #18 C10 5 37 37 0 119.282 -1.289 0.004 -0.004 0.279
C5 C10 #19 C9 37 37 37 0 120.810 0.833 0.031 -0.027 -0.411
C9 C10 #19 C5 37 37 37 0 120.810 0.833 0.023 -0.020 -0.411
C5 C10 #19 H10 37 37 5 0 120.553 -0.018 0.031 0.000 0.250
H10 C10 #19 C5 5 37 37 0 120.553 -0.018 0.005 0.000 0.279
C9 C10 #19 H10 37 37 5 0 118.636 -1.935 0.023 -0.028 0.250
H10 C10 #19 C9 5 37 37 0 118.636 -1.935 0.005 -0.006 0.279
O11 C11 #20 N1 7 3 10 0 122.526 -4.626 0.007 -0.067 0.771
N1 C11 #20 O11 10 3 7 0 122.526 -4.626 0.010 -0.040 0.353
O11 C11 #20 C12 7 3 37 2 119.257 -0.711 0.007 -0.009 0.707
C12 C11 #20 O11 37 3 7 2 119.257 -0.711 0.029 0.000 0.007
N1 C11 #20 C12 10 3 37 2 118.147 5.652 0.010 0.041 0.300
C12 C11 #20 N1 37 3 10 2 118.147 5.652 0.029 0.123 0.300
C11 C12 #21 C13 3 37 37 1 118.961 4.486 0.029 0.058 0.179
C13 C12 #21 C11 37 37 3 1 118.961 4.486 0.028 0.069 0.217
C11 C12 #21 C17 3 37 37 1 122.043 7.568 0.029 0.098 0.179
C17 C12 #21 C11 37 37 3 1 122.043 7.568 0.030 0.124 0.217
C13 C12 #21 C17 37 37 37 0 118.996 -0.981 0.028 0.029 -0.411
C17 C12 #21 C13 37 37 37 0 118.996 -0.981 0.030 0.030 -0.411
O13 C13 #22 C12 6 37 37 0 123.606 7.111 -0.001 -0.018 0.830
C12 C13 #22 O13 37 37 6 0 123.606 7.111 0.028 0.171 0.339
O13 C13 #22 C14 6 37 37 0 116.376 -0.119 -0.001 0.000 0.830
C14 C13 #22 O13 37 37 6 0 116.376 -0.119 0.019 -0.002 0.339
C12 C13 #22 C14 37 37 37 0 120.017 0.040 0.028 -0.001 -0.411
C14 C13 #22 C12 37 37 37 0 120.017 0.040 0.019 -0.001 -0.411
O14 C14 #23 C13 6 37 37 0 120.163 3.668 -0.011 -0.082 0.830
C13 C14 #23 O14 37 37 6 0 120.163 3.668 0.019 0.060 0.339
O14 C14 #23 C15 6 37 37 0 118.781 2.286 -0.011 -0.051 0.830
C15 C14 #23 O14 37 37 6 0 118.781 2.286 0.013 0.026 0.339
C13 C14 #23 C15 37 37 37 0 121.056 1.079 0.019 -0.021 -0.411
C15 C14 #23 C13 37 37 37 0 121.056 1.079 0.013 -0.015 -0.411
C14 C15 #24 C16 37 37 37 0 119.370 -0.607 0.013 0.008 -0.411
C16 C15 #24 C14 37 37 37 0 119.370 -0.607 0.020 0.013 -0.411
C14 C15 #24 H15 37 37 5 0 119.955 -0.616 0.013 -0.005 0.250
H15 C15 #24 C14 5 37 37 0 119.955 -0.616 0.003 -0.001 0.279
C16 C15 #24 H15 37 37 5 0 120.671 0.100 0.020 0.001 0.250
H15 C15 #24 C16 5 37 37 0 120.671 0.100 0.003 0.000 0.279
C15 C16 #25 C17 37 37 37 0 120.258 0.281 0.020 -0.006 -0.411
C17 C16 #25 C15 37 37 37 0 120.258 0.281 0.026 -0.008 -0.411
C15 C16 #25 H16 37 37 5 0 119.604 -0.967 0.020 -0.012 0.250
H16 C16 #25 C15 5 37 37 0 119.604 -0.967 0.004 -0.003 0.279
C17 C16 #25 H16 37 37 5 0 120.137 -0.434 0.026 -0.007 0.250
H16 C16 #25 C17 5 37 37 0 120.137 -0.434 0.004 -0.001 0.279
C12 C17 #26 C16 37 37 37 0 120.265 0.288 0.030 -0.009 -0.411
C16 C17 #26 C12 37 37 37 0 120.265 0.288 0.026 -0.008 -0.411
C12 C17 #26 H17 37 37 5 0 121.757 1.186 0.030 0.022 0.250
H17 C17 #26 C12 5 37 37 0 121.757 1.186 0.002 0.002 0.279
C16 C17 #26 H17 37 37 5 0 117.957 -2.614 0.026 -0.043 0.250
H17 C17 #26 C16 5 37 37 0 117.957 -2.614 0.002 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2499
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C11 H1 #38 20 10 3 28 1.981 -0.002 -0.020
C2 N1 H1 C11 #20 20 10 28 3 -1.956 -0.002 -0.020
C11 N1 H1 C2 #11 3 10 28 20 1.968 -0.002 -0.020
O15 N2 O16 C8 #17 32 45 32 37 -0.319 0.000 0.150
O15 N2 C8 O16 #7 32 45 37 32 0.297 0.000 0.150
O16 N2 C8 O15 #6 32 45 37 32 -0.297 0.000 0.150
O1 C1 O2 C2 #11 7 3 6 20 1.681 0.009 0.141
O1 C1 C2 O2 #2 7 3 20 6 -1.941 0.012 0.141
O2 C1 C2 O1 #1 6 3 20 7 1.318 0.005 0.141
C4 C5 C6 C10 #19 1 37 37 37 1.840 0.003 0.040
C4 C5 C10 C6 #15 1 37 37 37 -1.808 0.003 0.040
C6 C5 C10 C4 #13 37 37 37 1 1.795 0.003 0.040
C5 C6 C7 H6 #31 37 37 37 5 0.233 0.000 0.015
C5 C6 H6 C7 #16 37 37 5 37 -0.233 0.000 0.015
C7 C6 H6 C5 #14 37 37 5 37 0.228 0.000 0.015
C6 C7 C8 H7 #32 37 37 37 5 0.137 0.000 0.015
C6 C7 H7 C8 #17 37 37 5 37 -0.136 0.000 0.015
C8 C7 H7 C6 #15 37 37 5 37 0.139 0.000 0.015
N2 C8 C7 C9 #18 45 37 37 37 0.231 0.000 0.035
N2 C8 C9 C7 #16 45 37 37 37 -0.231 0.000 0.035
C7 C8 C9 N2 #9 37 37 37 45 0.232 0.000 0.035
C8 C9 C10 H9 #33 37 37 37 5 0.576 0.000 0.015
C8 C9 H9 C10 #19 37 37 5 37 -0.587 0.000 0.015
C10 C9 H9 C8 #17 37 37 5 37 0.575 0.000 0.015
C5 C10 C9 H10 #34 37 37 37 5 -0.295 0.000 0.015
C5 C10 H10 C9 #18 37 37 5 37 0.294 0.000 0.015
C9 C10 H10 C5 #14 37 37 5 37 -0.289 0.000 0.015
O11 C11 N1 C12 #21 7 3 10 37 -2.712 0.019 0.116
O11 C11 C12 N1 #8 7 3 37 10 2.621 0.017 0.116
N1 C11 C12 O11 #3 10 3 37 7 -2.593 0.017 0.116
C11 C12 C13 C17 #26 3 37 37 37 0.111 0.000 0.027
C11 C12 C17 C13 #22 3 37 37 37 -0.114 0.000 0.027
C13 C12 C17 C11 #20 37 37 37 3 0.111 0.000 0.027
O13 C13 C12 C14 #23 6 37 37 37 -0.391 0.000 0.048
O13 C13 C14 C12 #21 6 37 37 37 0.364 0.000 0.048
C12 C13 C14 O13 #4 37 37 37 6 -0.376 0.000 0.048
O14 C14 C13 C15 #24 6 37 37 37 0.096 0.000 0.048
O14 C14 C15 C13 #22 6 37 37 37 -0.095 0.000 0.048
C13 C14 C15 O14 #5 37 37 37 6 0.097 0.000 0.048
C14 C15 C16 H15 #35 37 37 37 5 0.612 0.000 0.015
C14 C15 H15 C16 #25 37 37 5 37 -0.616 0.000 0.015
C16 C15 H15 C14 #23 37 37 5 37 0.620 0.000 0.015
C15 C16 C17 H16 #36 37 37 37 5 0.356 0.000 0.015
C15 C16 H16 C17 #26 37 37 5 37 -0.354 0.000 0.015
C17 C16 H16 C15 #24 37 37 5 37 0.356 0.000 0.015
C12 C17 C16 H17 #37 37 37 37 5 -1.443 0.001 0.015
C12 C17 H17 C16 #25 37 37 5 37 1.466 0.001 0.015
C16 C17 H17 C12 #21 37 37 5 37 -1.411 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0872
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #10 O2 #2 C3 7 3 6 20 0 -170.940 0.143 0.700 6.500 -0.400
O1 C1 #10 C2 #11 N1 7 3 20 10 0 53.356 0.269 0.000 0.400 0.400
O1 C1 #10 C2 #11 C3 7 3 20 20 0 171.024 0.000 0.000 0.000 0.000
O1 C1 #10 C2 #11 H2 7 3 20 5 0 -75.925 -0.021 0.000 0.000 -0.131
O2 C1 #10 C2 #11 N1 6 3 20 10 0 -124.699 -0.295 0.000 0.000 -0.300
O2 C1 #10 C2 #11 C3 6 3 20 20 4 -7.030 -0.290 0.000 0.000 -0.300
O2 C1 #10 C2 #11 H2 6 3 20 5 0 106.020 -0.262 0.000 0.000 -0.300
O2 C3 #12 C2 #11 N1 6 20 20 10 0 122.331 0.199 0.000 0.000 0.200
O2 C3 #12 C2 #11 C1 6 20 20 3 4 6.477 0.000 0.000 0.000 0.000
O2 C3 #12 C2 #11 H2 6 20 20 5 0 -103.506 -0.066 0.000 0.000 -0.080
O2 C3 #12 C4 #13 C5 6 20 1 37 0 -173.278 0.011 0.000 0.000 0.350
O2 C3 #12 C4 #13 H41 6 20 1 5 0 66.094 0.009 0.000 0.000 0.350
O2 C3 #12 C4 #13 H42 6 20 1 5 0 -50.471 0.021 0.000 0.000 0.350
O11 C11 #20 N1 #8 C2 7 3 10 20 0 -1.857 0.006 0.000 6.000 0.000
O11 C11 #20 N1 #8 H1 7 3 10 28 0 175.856 0.023 1.435 4.975 -0.454
O11 C11 #20 C12 #21 C13 7 3 37 37 1 -20.993 0.290 0.000 2.256 0.000
O11 C11 #20 C12 #21 C17 7 3 37 37 1 159.137 0.286 0.000 2.256 0.000
O13 C13 #22 C12 #21 C11 6 37 37 3 0 2.060 0.009 0.000 7.000 0.000
O13 C13 #22 C12 #21 C17 6 37 37 37 0 -178.067 0.008 0.000 7.000 0.000
O13 C13 #22 C14 #23 O14 6 37 37 6 0 -0.852 0.002 0.000 7.000 0.000
O13 C13 #22 C14 #23 C15 6 37 37 37 0 179.036 0.002 0.000 7.000 0.000
O14 C14 #23 C13 #22 C12 6 37 37 37 0 178.728 0.003 0.000 7.000 0.000
O14 C14 #23 C15 #24 C16 6 37 37 37 0 179.635 0.000 0.000 7.000 0.000
O14 C14 #23 C15 #24 H15 6 37 37 5 0 0.342 0.000 0.000 7.000 0.000
O15 N2 #9 C8 #17 C7 32 45 37 37 0 -179.389 0.000 0.000 1.800 0.000
O15 N2 #9 C8 #17 C9 32 45 37 37 0 0.877 0.000 0.000 1.800 0.000
O16 N2 #9 C8 #17 C7 32 45 37 37 0 0.276 0.000 0.000 1.800 0.000
O16 N2 #9 C8 #17 C9 32 45 37 37 0 -179.458 0.000 0.000 1.800 0.000
N1 C2 #11 C3 #12 C4 10 20 20 1 0 10.280 0.186 0.000 0.000 0.200
N1 C2 #11 C3 #12 H3 10 20 20 5 0 -127.317 0.193 0.000 0.000 0.200
N1 C11 #20 C12 #21 C13 10 3 37 37 1 156.034 0.412 0.000 2.500 0.000
N1 C11 #20 C12 #21 C17 10 3 37 37 1 -23.835 0.408 0.000 2.500 0.000
N2 C8 #17 C7 #16 C6 45 37 37 37 0 -178.981 0.002 0.000 7.000 0.000
N2 C8 #17 C7 #16 H7 45 37 37 5 0 0.859 0.002 0.000 7.000 0.000
N2 C8 #17 C9 #18 C10 45 37 37 37 0 178.753 0.003 0.000 7.000 0.000
N2 C8 #17 C9 #18 H9 45 37 37 5 0 -0.573 0.001 0.000 7.000 0.000
C1 O2 #2 C3 #12 C2 3 6 20 20 4 -7.334 0.209 0.000 0.000 0.217
C1 O2 #2 C3 #12 C4 3 6 20 1 0 117.674 0.399 0.000 0.000 0.400
C1 O2 #2 C3 #12 H3 3 6 20 5 0 -120.554 0.400 0.000 0.000 0.400
C1 C2 #11 N1 #8 C11 3 20 10 3 0 -171.123 0.000 0.000 0.000 0.000
C1 C2 #11 N1 #8 H1 3 20 10 28 0 11.150 0.000 0.000 0.000 0.000
C1 C2 #11 C3 #12 C4 3 20 20 1 0 -105.575 0.173 0.000 0.000 0.200
C1 C2 #11 C3 #12 H3 3 20 20 5 0 116.829 0.082 0.000 0.000 0.083
C2 N1 #8 C11 #20 C12 20 10 3 37 2 -178.781 0.003 0.000 6.000 0.000
C2 C1 #10 O2 #2 C3 20 3 6 20 4 7.374 0.059 0.000 3.600 0.000
C2 C3 #12 C4 #13 C5 20 20 1 37 0 -71.141 0.029 0.000 0.000 0.350
C2 C3 #12 C4 #13 H41 20 20 1 5 0 168.231 0.033 0.000 0.000 0.361
C2 C3 #12 C4 #13 H42 20 20 1 5 0 51.665 0.017 0.000 0.000 0.361
C3 C2 #11 N1 #8 C11 20 20 10 3 0 93.062 0.000 0.000 0.000 0.000
C3 C2 #11 N1 #8 H1 20 20 10 28 0 -84.665 0.000 0.000 0.000 0.000
C3 C4 #13 C5 #14 C6 20 1 37 37 0 -54.795 0.004 0.000 0.000 0.200
C3 C4 #13 C5 #14 C10 20 1 37 37 0 127.323 0.193 0.000 0.000 0.200
C4 C3 #12 C2 #11 H2 1 20 20 5 0 144.443 0.257 0.067 0.081 0.347
C4 C5 #14 C6 #15 C7 1 37 37 37 0 179.771 0.000 0.000 7.000 0.000
C4 C5 #14 C6 #15 H6 1 37 37 5 0 0.043 0.000 0.000 7.000 0.000
C4 C5 #14 C10 #19 C9 1 37 37 37 0 -179.964 0.000 0.000 7.000 0.000
C4 C5 #14 C10 #19 H10 1 37 37 5 0 -0.307 0.000 0.000 7.000 0.000
C5 C4 #13 C3 #12 H3 37 1 20 5 0 66.599 0.010 0.000 0.000 0.350
C5 C6 #15 C7 #16 C8 37 37 37 37 0 0.928 0.002 0.000 7.000 0.000
C5 C6 #15 C7 #16 H7 37 37 37 5 0 -178.916 0.003 0.000 7.000 0.000
C5 C10 #19 C9 #18 C8 37 37 37 37 0 -0.465 0.000 0.000 7.000 0.000
C5 C10 #19 C9 #18 H9 37 37 37 5 0 178.874 0.003 0.000 7.000 0.000
C6 C5 #14 C4 #13 H41 37 37 1 5 0 66.804 -0.343 0.000 -0.420 0.391
C6 C5 #14 C4 #13 H42 37 37 1 5 0 -177.458 0.001 0.000 -0.420 0.391
C6 C5 #14 C10 #19 C9 37 37 37 37 0 2.101 0.009 0.000 7.000 0.000
C6 C5 #14 C10 #19 H10 37 37 37 5 0 -178.241 0.007 0.000 7.000 0.000
C6 C7 #16 C8 #17 C9 37 37 37 37 0 0.751 0.001 0.000 7.000 0.000
C7 C6 #15 C5 #14 C10 37 37 37 37 0 -2.331 0.012 0.000 7.000 0.000
C7 C8 #17 C9 #18 C10 37 37 37 37 0 -0.980 0.002 0.000 7.000 0.000
C7 C8 #17 C9 #18 H9 37 37 37 5 0 179.694 0.000 0.000 7.000 0.000
C8 C7 #16 C6 #15 H6 37 37 37 5 0 -179.338 0.001 0.000 7.000 0.000
C8 C9 #18 C10 #19 H10 37 37 37 5 0 179.871 0.000 0.000 7.000 0.000
C9 C8 #17 C7 #16 H7 37 37 37 5 0 -179.409 0.001 0.000 7.000 0.000
C10 C5 #14 C4 #13 H41 37 37 1 5 0 -111.078 0.004 0.000 -0.420 0.391
C10 C5 #14 C4 #13 H42 37 37 1 5 0 4.660 0.382 0.000 -0.420 0.391
C10 C5 #14 C6 #15 H6 37 37 37 5 0 177.940 0.009 0.000 7.000 0.000
C11 N1 #8 C2 #11 H2 3 10 20 5 0 -42.107 0.000 0.000 0.000 0.000
C11 C12 #21 C13 #22 C14 3 37 37 37 0 -177.488 0.013 0.000 7.000 0.000
C11 C12 #21 C17 #26 C16 3 37 37 37 0 178.077 0.008 0.000 7.000 0.000
C11 C12 #21 C17 #26 H17 3 37 37 5 0 -3.620 0.028 0.000 7.000 0.000
C12 C11 #20 N1 #8 H1 37 3 10 28 2 -1.068 0.002 0.000 6.000 0.000
C12 C13 #22 O13 #4 H13 37 37 6 29 0 11.283 0.107 0.000 2.801 0.000
C12 C13 #22 C14 #23 C15 37 37 37 37 0 -1.384 0.004 0.000 7.000 0.000
C12 C17 #26 C16 #25 C15 37 37 37 37 0 0.179 0.000 0.000 7.000 0.000
C12 C17 #26 C16 #25 H16 37 37 37 5 0 179.767 0.000 0.000 7.000 0.000
C13 C12 #21 C17 #26 C16 37 37 37 37 0 -1.792 0.007 0.000 7.000 0.000
C13 C12 #21 C17 #26 H17 37 37 37 5 0 176.511 0.026 0.000 7.000 0.000
C13 C14 #23 O14 #5 H14 37 37 6 29 0 -1.388 0.002 0.000 2.801 0.000
C13 C14 #23 C15 #24 C16 37 37 37 37 0 -0.254 0.000 0.000 7.000 0.000
C13 C14 #23 C15 #24 H15 37 37 37 5 0 -179.548 0.000 0.000 7.000 0.000
C14 C13 #22 O13 #4 H13 37 37 6 29 0 -169.154 0.099 0.000 2.801 0.000
C14 C13 #22 C12 #21 C17 37 37 37 37 0 2.385 0.012 0.000 7.000 0.000
C14 C15 #24 C16 #25 C17 37 37 37 37 0 0.855 0.002 0.000 7.000 0.000
C14 C15 #24 C16 #25 H16 37 37 37 5 0 -178.735 0.003 0.000 7.000 0.000
C15 C14 #23 O14 #5 H14 37 37 6 29 0 178.721 0.001 0.000 2.801 0.000
C15 C16 #25 C17 #26 H17 37 37 37 5 0 -178.188 0.007 0.000 7.000 0.000
C17 C16 #25 C15 #24 H15 37 37 37 5 0 -179.857 0.000 0.000 7.000 0.000
H2 C2 #11 N1 #8 H1 5 20 10 28 0 140.167 0.000 0.000 0.000 0.000
H2 C2 #11 C3 #12 H3 5 20 20 5 0 6.846 0.411 0.000 0.000 0.424
H3 C3 #12 C4 #13 H41 5 20 1 5 0 -54.029 0.008 0.000 0.000 0.344
H3 C3 #12 C4 #13 H42 5 20 1 5 0 -170.595 0.020 0.000 0.000 0.344
H6 C6 #15 C7 #16 H7 5 37 37 5 0 0.819 0.001 0.000 7.000 0.000
H9 C9 #18 C10 #19 H10 5 37 37 5 0 -0.790 0.001 0.000 7.000 0.000
H15 C15 #24 C16 #25 H16 5 37 37 5 0 0.553 0.001 0.000 7.000 0.000
H16 C16 #25 C17 #26 H17 5 37 37 5 0 1.400 0.004 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.2873
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
66.133 44.862 100.708 -55.846 19.230 2.041
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O13 #4 O11 #3 2.599 1.480 2.575 -1.096 38.045 3.526 0.076
O14 #5 O13 #4 2.690 1.066 1.998 -0.932 25.769 3.558 0.076
O15 #6 O13 #4 3.812 -0.068 0.035 -0.103 23.811 3.590 0.076
O15 #6 O14 #5 4.059 -0.053 0.015 -0.068 22.378 3.590 0.076
O16 #7 O13 #4 4.051 -0.053 0.016 -0.069 22.421 3.590 0.076
N1 #8 O1 #1 3.271 0.019 0.341 -0.322 28.001 3.717 0.070
N1 #8 O2 #2 3.307 0.011 0.329 -0.318 19.820 3.742 0.071
N1 #8 O13 #4 4.208 -0.050 0.015 -0.066 27.202 3.742 0.071
N2 #9 O13 #4 3.540 -0.045 0.183 -0.229 -44.678 3.827 0.069
C1 #10 O11 #3 4.332 -0.042 0.011 -0.053 -28.811 3.776 0.066
C2 #11 O11 #3 2.807 1.051 1.914 -0.863 -13.813 3.747 0.067
C3 #12 O1 #1 3.245 0.052 0.391 -0.339 -11.110 3.747 0.067
C3 #12 O11 #3 3.592 -0.062 0.114 -0.175 -13.405 3.747 0.067
C4 #13 O1 #1 4.208 -0.047 0.015 -0.062 -6.378 3.747 0.067
C4 #13 O11 #3 4.093 -0.053 0.021 -0.075 -6.556 3.747 0.067
C4 #13 N1 #8 3.092 0.513 1.159 -0.645 -7.451 3.914 0.070
C4 #13 C1 #10 3.137 0.476 1.091 -0.615 7.479 3.961 0.068
C5 #14 O2 #2 3.794 -0.059 0.100 -0.159 3.792 3.936 0.063
C5 #14 O11 #3 3.541 -0.021 0.214 -0.235 7.564 3.916 0.061
C5 #14 O13 #4 4.489 -0.042 0.011 -0.053 5.590 3.936 0.063
C5 #14 N1 #8 3.294 0.306 0.829 -0.523 9.333 4.055 0.068
C5 #14 N2 #9 4.273 -0.066 0.043 -0.108 -9.998 4.115 0.069
C5 #14 C1 #10 4.273 -0.063 0.039 -0.101 -7.353 4.095 0.067
C5 #14 C2 #11 3.351 0.236 0.711 -0.475 -2.922 4.075 0.067
C6 #15 O2 #2 4.480 -0.042 0.012 -0.053 4.485 3.936 0.063
C6 #15 O11 #3 3.523 -0.015 0.227 -0.242 7.946 3.916 0.061
C6 #15 O13 #4 4.372 -0.047 0.016 -0.063 5.998 3.936 0.063
C6 #15 O16 #7 4.138 -0.060 0.036 -0.096 6.185 3.955 0.064
C6 #15 N1 #8 4.061 -0.068 0.067 -0.134 7.936 4.055 0.068
C6 #15 N2 #9 3.761 -0.035 0.214 -0.249 -8.891 4.115 0.069
C6 #15 C2 #11 3.916 -0.062 0.110 -0.173 -3.492 4.075 0.067
C6 #15 C3 #12 3.083 0.921 1.731 -0.810 -3.075 4.075 0.067
C7 #16 O11 #3 3.816 -0.060 0.084 -0.144 7.344 3.916 0.061
C7 #16 O13 #4 3.823 -0.061 0.091 -0.152 6.849 3.936 0.063
C7 #16 O15 #6 3.585 -0.025 0.220 -0.244 5.344 3.955 0.064
C7 #16 O16 #7 2.741 2.530 3.901 -1.371 6.959 3.955 0.064
C7 #16 C3 #12 4.400 -0.056 0.025 -0.080 -2.887 4.075 0.067
C7 #16 C4 #13 3.826 -0.053 0.147 -0.201 -1.383 4.075 0.067
C8 #17 O11 #3 4.115 -0.056 0.032 -0.088 -6.044 3.916 0.061
C8 #17 O13 #4 3.342 0.100 0.464 -0.363 -6.933 3.936 0.063
C8 #17 C4 #13 4.316 -0.060 0.032 -0.091 1.451 4.075 0.067
C8 #17 C5 #14 2.805 3.815 5.623 -1.808 -1.665 4.193 0.068
C9 #18 O11 #3 4.162 -0.054 0.028 -0.082 6.741 3.916 0.061
C9 #18 O13 #4 3.516 -0.006 0.255 -0.261 7.438 3.936 0.063
C9 #18 O15 #6 2.744 2.507 3.870 -1.363 6.954 3.955 0.064
C9 #18 O16 #7 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064
C9 #18 N1 #8 4.470 -0.052 0.019 -0.072 7.217 4.055 0.068
C9 #18 C4 #13 3.814 -0.052 0.153 -0.205 -1.387 4.075 0.067
C9 #18 C6 #15 2.800 3.893 5.724 -1.831 1.966 4.193 0.068
C10 #19 O11 #3 3.888 -0.061 0.067 -0.128 7.210 3.916 0.061
C10 #19 O13 #4 4.102 -0.059 0.037 -0.096 6.388 3.936 0.063
C10 #19 O15 #6 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064
C10 #19 N1 #8 3.572 0.017 0.327 -0.310 9.008 4.055 0.068
C10 #19 N2 #9 3.759 -0.035 0.215 -0.250 -8.896 4.115 0.069
C10 #19 C2 #11 4.140 -0.066 0.054 -0.120 -3.305 4.075 0.067
C10 #19 C3 #12 3.661 -0.015 0.253 -0.267 -2.596 4.075 0.067
C10 #19 C7 #16 2.796 3.944 5.791 -1.847 1.969 4.193 0.068
C11 #20 O13 #4 2.887 0.876 1.671 -0.795 -24.554 3.799 0.067
C11 #20 C1 #10 3.850 -0.065 0.105 -0.170 23.166 3.984 0.068
C11 #20 C3 #12 3.457 0.035 0.364 -0.329 9.959 3.961 0.068
C11 #20 C4 #13 3.800 -0.063 0.115 -0.178 6.731 3.961 0.068
C11 #20 C5 #14 3.434 0.152 0.573 -0.421 -7.438 4.095 0.067
C11 #20 C6 #15 3.884 -0.059 0.130 -0.189 -6.885 4.095 0.067
C11 #20 C7 #16 4.319 -0.061 0.034 -0.094 -6.200 4.095 0.067
C11 #20 C8 #17 4.358 -0.059 0.030 -0.089 5.448 4.095 0.067
C11 #20 C9 #18 3.995 -0.066 0.092 -0.157 -6.696 4.095 0.067
C11 #20 C10 #19 3.517 0.074 0.435 -0.361 -7.594 4.095 0.067
C12 #21 O14 #5 3.670 -0.047 0.151 -0.198 -3.073 3.936 0.063
C12 #21 C2 #11 3.840 -0.055 0.141 -0.196 1.534 4.075 0.067
C12 #21 C5 #14 4.205 -0.068 0.065 -0.133 -0.965 4.193 0.068
C12 #21 C6 #15 4.762 -0.046 0.013 -0.059 -0.892 4.193 0.068
C12 #21 C8 #17 4.494 -0.058 0.028 -0.086 0.838 4.193 0.068
C12 #21 C9 #18 3.930 -0.054 0.153 -0.207 -1.079 4.193 0.068
C12 #21 C10 #19 3.770 -0.016 0.256 -0.271 -1.124 4.193 0.068
C13 #22 O11 #3 2.801 1.691 2.751 -1.061 -4.108 3.916 0.061
C13 #22 O15 #6 4.412 -0.047 0.015 -0.063 -3.192 3.955 0.064
C13 #22 N1 #8 3.692 -0.031 0.219 -0.250 -3.596 4.055 0.068
C13 #22 N2 #9 4.390 -0.061 0.030 -0.091 5.597 4.115 0.069
C13 #22 C5 #14 4.619 -0.053 0.019 -0.072 -0.842 4.193 0.068
C13 #22 C7 #16 4.625 -0.052 0.019 -0.071 -0.879 4.193 0.068
C13 #22 C8 #17 4.001 -0.061 0.123 -0.184 0.899 4.193 0.068
C13 #22 C9 #18 3.670 0.029 0.352 -0.323 -1.105 4.193 0.068
C13 #22 C10 #19 4.016 -0.063 0.117 -0.180 -1.011 4.193 0.068
C14 #23 O11 #3 4.188 -0.053 0.025 -0.078 -3.685 3.916 0.061
C14 #23 O15 #6 4.510 -0.043 0.012 -0.054 -3.124 3.955 0.064
C14 #23 C8 #17 4.756 -0.046 0.013 -0.059 0.758 4.193 0.068
C14 #23 C9 #18 4.301 -0.066 0.049 -0.115 -0.945 4.193 0.068
C14 #23 C10 #19 4.839 -0.042 0.010 -0.053 -0.841 4.193 0.068
C14 #23 C11 #20 3.771 -0.041 0.188 -0.229 2.924 4.095 0.067
C15 #24 O13 #4 3.640 -0.042 0.167 -0.209 5.390 3.936 0.063
C15 #24 C11 #20 4.296 -0.062 0.036 -0.098 -6.233 4.095 0.067
C15 #24 C12 #21 2.811 3.748 5.534 -1.787 -1.126 4.193 0.068
C16 #25 O13 #4 4.162 -0.056 0.030 -0.087 6.297 3.936 0.063
C16 #25 O14 #5 3.642 -0.042 0.166 -0.208 5.389 3.936 0.063
C16 #25 N1 #8 4.304 -0.060 0.031 -0.092 7.493 4.055 0.068
C16 #25 C11 #20 3.807 -0.048 0.167 -0.215 -5.267 4.095 0.067
C16 #25 C13 #22 2.790 4.027 5.900 -1.872 -1.085 4.193 0.068
C17 #26 O11 #3 3.601 -0.036 0.174 -0.210 5.832 3.916 0.061
C17 #26 O13 #4 3.704 -0.051 0.135 -0.186 5.300 3.936 0.063
C17 #26 O14 #5 4.146 -0.057 0.032 -0.089 6.322 3.936 0.063
C17 #26 N1 #8 2.924 1.722 2.847 -1.125 8.229 4.055 0.068
C17 #26 C2 #11 4.399 -0.056 0.025 -0.081 -3.113 4.075 0.067
C17 #26 C9 #18 4.778 -0.045 0.012 -0.058 1.548 4.193 0.068
C17 #26 C10 #19 4.476 -0.059 0.029 -0.088 1.651 4.193 0.068
C17 #26 C14 #23 2.780 4.162 6.076 -1.914 -1.089 4.193 0.068
H2 #27 O1 #1 3.054 -0.026 0.089 -0.115 0.000 3.280 0.036
H2 #27 O2 #2 2.791 0.077 0.298 -0.220 0.000 3.325 0.035
H2 #27 O11 #3 2.646 0.185 0.477 -0.292 0.000 3.280 0.036
H2 #27 C4 #13 3.573 -0.028 0.031 -0.059 0.000 3.599 0.028
H2 #27 C5 #14 4.033 -0.022 0.011 -0.033 0.000 3.793 0.025
H2 #27 C11 #20 2.717 0.445 0.806 -0.361 0.000 3.633 0.027
H3 #28 N1 #8 3.383 -0.026 0.057 -0.083 0.000 3.563 0.030
H3 #28 C1 #10 2.813 0.275 0.563 -0.288 0.000 3.633 0.027
H3 #28 C5 #14 2.864 0.350 0.653 -0.303 0.000 3.793 0.025
H3 #28 C6 #15 2.900 0.294 0.574 -0.280 0.000 3.793 0.025
H3 #28 H2 #27 2.412 0.097 0.264 -0.167 0.000 2.970 0.022
H41 #29 O2 #2 2.730 0.129 0.383 -0.254 0.000 3.325 0.035
H41 #29 C1 #10 3.769 -0.026 0.017 -0.043 0.000 3.633 0.027
H41 #29 C2 #11 3.596 -0.028 0.028 -0.056 0.000 3.599 0.028
H41 #29 C6 #15 2.865 0.348 0.650 -0.302 0.000 3.793 0.025
H41 #29 C10 #19 3.160 0.065 0.226 -0.161 0.000 3.793 0.025
H41 #29 H3 #28 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H42 #30 O2 #2 2.603 0.299 0.644 -0.345 0.000 3.325 0.035
H42 #30 N1 #8 3.011 0.055 0.233 -0.178 0.000 3.563 0.030
H42 #30 C1 #10 3.069 0.051 0.216 -0.164 0.000 3.633 0.027
H42 #30 C2 #11 2.938 0.115 0.325 -0.210 0.000 3.599 0.028
H42 #30 C6 #15 3.437 -0.009 0.084 -0.094 0.000 3.793 0.025
H42 #30 C9 #18 3.984 -0.023 0.013 -0.036 0.000 3.793 0.025
H42 #30 C10 #19 2.589 1.134 1.711 -0.578 0.000 3.793 0.025
H42 #30 C11 #20 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027
H42 #30 H3 #28 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H6 #31 C3 #12 2.925 0.125 0.341 -0.216 4.318 3.599 0.028
H6 #31 C4 #13 2.771 0.305 0.610 -0.306 1.900 3.599 0.028
H6 #31 C8 #17 3.395 -0.004 0.098 -0.101 1.442 3.793 0.025
H6 #31 C9 #18 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H6 #31 C10 #19 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H6 #31 H3 #28 2.370 0.134 0.320 -0.186 0.000 2.970 0.022
H6 #31 H41 #29 2.880 -0.021 0.032 -0.053 0.000 2.970 0.022
H7 #32 O16 #7 2.456 0.762 1.293 -0.531 -10.334 3.368 0.034
H7 #32 N2 #9 2.715 0.511 0.899 -0.388 12.257 3.667 0.028
H7 #32 C5 #14 3.412 -0.006 0.092 -0.098 -1.549 3.793 0.025
H7 #32 C9 #18 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H7 #32 C10 #19 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H7 #32 H6 #31 2.447 0.074 0.226 -0.152 2.245 2.970 0.022
H9 #33 O15 #6 2.459 0.752 1.279 -0.527 -10.323 3.368 0.034
H9 #33 N2 #9 2.714 0.511 0.900 -0.388 12.257 3.667 0.028
H9 #33 C5 #14 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025
H9 #33 C6 #15 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H9 #33 C7 #16 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H9 #33 C13 #22 3.685 -0.024 0.035 -0.059 1.100 3.793 0.025
H9 #33 C14 #23 3.955 -0.023 0.014 -0.037 1.026 3.793 0.025
H10 #34 N1 #8 3.587 -0.030 0.027 -0.057 -8.972 3.563 0.030
H10 #34 C4 #13 2.732 0.371 0.706 -0.334 1.927 3.599 0.028
H10 #34 C6 #15 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H10 #34 C7 #16 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025
H10 #34 C8 #17 3.394 -0.003 0.098 -0.101 1.443 3.793 0.025
H10 #34 C11 #20 3.775 -0.026 0.017 -0.043 7.081 3.633 0.027
H10 #34 C12 #21 3.837 -0.024 0.021 -0.046 1.105 3.793 0.025
H10 #34 H42 #30 2.336 0.169 0.374 -0.205 0.000 2.970 0.022
H10 #34 H9 #33 2.451 0.070 0.221 -0.150 2.240 2.970 0.022
H15 #35 O14 #5 2.600 0.304 0.652 -0.348 -7.507 3.325 0.035
H15 #35 C12 #21 3.897 -0.024 0.017 -0.041 1.088 3.793 0.025
H15 #35 C13 #22 3.402 -0.005 0.095 -0.100 0.893 3.793 0.025
H15 #35 C17 #26 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H16 #36 C12 #21 3.418 -0.007 0.090 -0.097 0.929 3.793 0.025
H16 #36 C13 #22 3.878 -0.024 0.018 -0.043 1.046 3.793 0.025
H16 #36 C14 #23 3.386 -0.002 0.101 -0.103 0.897 3.793 0.025
H16 #36 H15 #35 2.486 0.051 0.188 -0.137 2.210 2.970 0.022
H17 #37 N1 #8 2.680 0.445 0.821 -0.376 -11.950 3.563 0.030
H17 #37 C11 #20 2.785 0.317 0.625 -0.307 7.166 3.633 0.027
H17 #37 C13 #22 3.416 -0.007 0.091 -0.097 0.889 3.793 0.025
H17 #37 C14 #23 3.865 -0.024 0.019 -0.043 1.050 3.793 0.025
H17 #37 C15 #24 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H17 #37 H16 #36 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H1 #38 C1 #10 2.721 0.109 0.338 -0.229 22.184 3.299 0.033
H1 #38 C3 #12 3.126 -0.030 0.060 -0.090 7.483 3.276 0.033
H1 #38 C4 #13 3.350 -0.032 0.025 -0.057 5.186 3.276 0.033
H1 #38 C5 #14 3.692 -0.026 0.011 -0.037 -4.712 3.403 0.031
H1 #38 C10 #19 3.709 -0.025 0.010 -0.036 -4.903 3.403 0.031
H1 #38 C12 #21 2.622 0.338 0.677 -0.340 2.973 3.403 0.031
H1 #38 C17 #26 2.593 0.394 0.758 -0.364 -6.972 3.403 0.031
H1 #38 H42 #30 2.920 -0.020 0.012 -0.031 0.000 2.792 0.021
H1 #38 H17 #37 2.096 0.324 0.594 -0.270 8.586 2.792 0.021
H14 #39 O13 #4 2.105 0.027 0.133 -0.107 -36.929 2.469 0.019
H14 #39 C13 #22 2.337 1.355 2.063 -0.707 3.873 3.403 0.031
H14 #39 C15 #24 3.148 -0.021 0.083 -0.104 -5.256 3.403 0.031
H13 #40 O11 #3 1.746 0.532 0.866 -0.333 -47.416 2.443 0.019
H13 #40 C7 #16 3.487 -0.030 0.023 -0.053 -6.338 3.403 0.031
H13 #40 C8 #17 3.377 -0.031 0.035 -0.066 5.800 3.403 0.031
H13 #40 C9 #18 3.665 -0.027 0.012 -0.039 -6.034 3.403 0.031
H13 #40 C11 #20 2.364 0.890 1.454 -0.564 33.656 3.299 0.033
H13 #40 C12 #21 2.462 0.764 1.271 -0.508 3.846 3.403 0.031
H13 #40 C14 #23 3.159 -0.022 0.080 -0.102 2.882 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,6-DIMETHYL-1H-INDAZOLE-4,7-DIONE 981051410
New Structure Name/Conformational Index: DIHTET
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O4 #1 O=CR O7 #2 O=CR N1 #3 NPYL N2 #4 N5A
C3 #5 C5B C4 #6 C=OR C5 #7 C=C C6 #8 C=C
C7 #9 C=OR C8 #10 C5A C9 #11 C5B C10 #12 CR
C11 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O4 #1 7 O7 #2 7 N1 #3 39 N2 #4 65
C3 #5 64 C4 #6 3 C5 #7 2 C6 #8 2
C7 #9 3 C8 #10 63 C9 #11 64 C10 #12 1
C11 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O4 #1 0.000 O7 #2 0.000 N1 #3 0.000 N2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O4 #1 -0.570 O7 #2 -0.570 N1 #3 0.314 N2 #4 -0.707
C3 #5 0.139 C4 #6 0.642 C5 #7 -0.136 C6 #8 -0.124
C7 #9 0.641 C8 #10 -0.237 C9 #11 -0.086 C10 #12 0.256
C11 #13 0.138 H1 #14 0.150 H2 #15 0.150 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 9.87684
Bond Stretching 1.18314
Angle Bending 6.20748
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24854
Bond Torsion
Rotatable Bonds -1.46914
Ring Bonds -0.71900
Total Torsion -2.18814
Nonbonded
vdW Repulsion 32.37164
vdW Attraction -18.31442
Net vdW 14.05722
Electrostatic -9.63141
RMS gradient = 2.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O4 #1 C4 #6 7 3 0 1.222 1.222 0.000 0.000 12.950
O7 #2 C7 #9 7 3 0 1.225 1.222 0.003 0.006 12.950
N1 #3 N2 #4 39 65 0 1.352 1.339 0.013 0.063 5.513
N1 #3 C8 #10 39 63 0 1.364 1.364 0.000 0.000 6.301
N1 #3 C10 #12 39 1 0 1.444 1.445 -0.001 0.000 6.114
N2 #4 C3 #5 65 64 0 1.338 1.335 0.003 0.006 8.258
C3 #5 C9 #11 64 64 0 1.403 1.418 -0.015 0.076 4.313
C3 #5 H1 #14 64 5 0 1.083 1.080 0.003 0.004 5.506
C4 #6 C5 #7 3 2 1 1.496 1.468 0.028 0.241 4.565
C4 #6 C9 #11 3 64 1 1.439 1.431 0.008 0.021 5.288
C5 #7 C6 #8 2 2 0 1.350 1.333 0.017 0.183 9.505
C5 #7 H2 #15 2 5 0 1.085 1.083 0.002 0.002 5.170
C6 #8 C7 #9 2 3 1 1.507 1.468 0.039 0.472 4.565
C6 #8 C11 #13 2 1 0 1.496 1.482 0.014 0.062 4.539
C7 #9 C8 #10 3 63 1 1.433 1.423 0.010 0.040 5.468
C8 #10 C9 #11 63 64 0 1.379 1.377 0.002 0.001 7.118
C10 #12 H6 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H8 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #13 H3 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #13 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #13 H5 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.1831
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #3 C8 65 39 63 0 112.796 112.087 0.709 0.014 1.284
N2 N1 #3 C10 65 39 1 0 119.871 118.049 1.822 0.080 1.111
C8 N1 #3 C10 63 39 1 0 127.334 123.380 3.954 0.285 0.854
N1 N2 #4 C3 39 65 64 0 104.036 101.550 2.486 0.231 1.738
N2 C3 #5 C9 65 64 64 0 112.066 113.570 -1.504 0.046 0.916
N2 C3 #5 H1 65 64 5 0 119.310 118.412 0.898 0.012 0.664
C9 C3 #5 H1 64 64 5 0 128.623 127.405 1.218 0.018 0.546
O4 C4 #6 C5 7 3 2 1 121.779 122.623 -0.844 0.015 0.936
O4 C4 #6 C9 7 3 64 1 124.857 124.133 0.724 0.012 1.071
C5 C4 #6 C9 2 3 64 2 113.364 110.084 3.280 0.238 1.033
C4 C5 #7 C6 3 2 2 1 124.680 111.297 13.383 1.940 0.545
C4 C5 #7 H2 3 2 5 1 113.868 117.291 -3.423 0.128 0.487
C6 C5 #7 H2 2 2 5 0 121.453 121.004 0.449 0.002 0.535
C5 C6 #8 C7 2 2 3 1 120.461 111.297 9.164 0.939 0.545
C5 C6 #8 C11 2 2 1 0 123.314 122.141 1.173 0.020 0.672
C7 C6 #8 C11 3 2 1 1 116.225 116.104 0.121 0.000 0.698
O7 C7 #9 C6 7 3 2 1 121.191 122.623 -1.432 0.042 0.936
O7 C7 #9 C8 7 3 63 1 124.420 126.456 -2.036 0.095 1.036
C6 C7 #9 C8 2 3 63 2 114.389 116.947 -2.558 0.134 0.918
N1 C8 #10 C7 39 63 3 1 129.510 125.395 4.115 0.324 0.900
N1 C8 #10 C9 39 63 64 0 106.196 107.255 -1.059 0.020 0.813
C7 C8 #10 C9 3 63 64 1 124.294 130.065 -5.771 0.582 0.766
C3 C9 #11 C4 64 64 3 1 132.282 128.286 3.996 0.263 0.774
C3 C9 #11 C8 64 64 63 0 104.906 108.239 -3.333 0.216 0.866
C4 C9 #11 C8 3 64 63 1 122.813 124.890 -2.077 0.079 0.828
N1 C10 #12 H6 39 1 5 0 109.460 106.299 3.161 0.174 0.811
N1 C10 #12 H7 39 1 5 0 108.447 106.299 2.148 0.081 0.811
N1 C10 #12 H8 39 1 5 0 108.446 106.299 2.147 0.081 0.811
H6 C10 #12 H7 5 1 5 0 109.752 108.836 0.916 0.009 0.516
H6 C10 #12 H8 5 1 5 0 109.752 108.836 0.916 0.009 0.516
H7 C10 #12 H8 5 1 5 0 110.949 108.836 2.113 0.050 0.516
C6 C11 #13 H3 2 1 5 0 110.521 110.292 0.229 0.001 0.632
C6 C11 #13 H4 2 1 5 0 110.520 110.292 0.228 0.001 0.632
C6 C11 #13 H5 2 1 5 0 111.809 110.292 1.517 0.032 0.632
H3 C11 #13 H4 5 1 5 0 108.616 108.836 -0.220 0.001 0.516
H3 C11 #13 H5 5 1 5 0 107.625 108.836 -1.211 0.017 0.516
H4 C11 #13 H5 5 1 5 0 107.623 108.836 -1.213 0.017 0.516
TOTAL ANGLE STRAIN ENERGY = 6.2075
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #3 C8 65 39 63 0 112.796 0.709 0.013 0.012 0.506
C8 N1 #3 N2 63 39 65 0 112.796 0.709 0.000 0.000 0.741
N2 N1 #3 C10 65 39 1 0 119.871 1.822 0.013 0.018 0.300
C10 N1 #3 N2 1 39 65 0 119.871 1.822 -0.001 -0.001 0.300
C8 N1 #3 C10 63 39 1 0 127.334 3.954 0.000 -0.002 0.500
C10 N1 #3 C8 1 39 63 0 127.334 3.954 -0.001 -0.003 0.313
N1 N2 #4 C3 39 65 64 0 104.036 2.486 0.013 0.042 0.528
C3 N2 #4 N1 64 65 39 0 104.036 2.486 0.003 0.012 0.644
N2 C3 #5 C9 65 64 64 0 112.066 -1.504 0.003 -0.005 0.403
C9 C3 #5 N2 64 64 65 0 112.066 -1.504 -0.015 0.005 0.079
N2 C3 #5 H1 65 64 5 0 119.310 0.898 0.003 0.003 0.436
H1 C3 #5 N2 5 64 65 0 119.310 0.898 0.003 0.000 0.051
C9 C3 #5 H1 64 64 5 0 128.623 1.218 -0.015 -0.017 0.369
H1 C3 #5 C9 5 64 64 0 128.623 1.218 0.003 0.001 0.085
O4 C4 #6 C5 7 3 2 1 121.779 -0.844 0.000 -0.001 0.794
C5 C4 #6 O4 2 3 7 1 121.779 -0.844 0.028 -0.013 0.214
O4 C4 #6 C9 7 3 64 2 124.857 0.724 0.000 0.000 0.300
C9 C4 #6 O4 64 3 7 2 124.857 0.724 0.008 0.004 0.300
C5 C4 #6 C9 2 3 64 3 113.364 3.280 0.028 0.069 0.300
C9 C4 #6 C5 64 3 2 3 113.364 3.280 0.008 0.019 0.300
C4 C5 #7 C6 3 2 2 2 124.680 13.383 0.028 0.105 0.112
C6 C5 #7 C4 2 2 3 2 124.680 13.383 0.017 0.087 0.155
C4 C5 #7 H2 3 2 5 1 113.868 -3.423 0.028 -0.063 0.264
H2 C5 #7 C4 5 2 3 1 113.868 -3.423 0.002 -0.003 0.156
C6 C5 #7 H2 2 2 5 0 121.453 0.449 0.017 0.004 0.207
H2 C5 #7 C6 5 2 2 0 121.453 0.449 0.002 0.000 0.157
C5 C6 #8 C7 2 2 3 2 120.461 9.164 0.017 0.059 0.155
C7 C6 #8 C5 3 2 2 2 120.461 9.164 0.039 0.102 0.112
C5 C6 #8 C11 2 2 1 0 123.314 1.173 0.017 0.010 0.207
C11 C6 #8 C5 1 2 2 0 123.314 1.173 0.014 0.008 0.203
C7 C6 #8 C11 3 2 1 2 116.225 0.121 0.039 0.004 0.292
C11 C6 #8 C7 1 2 3 2 116.225 0.121 0.014 0.001 0.244
O7 C7 #9 C6 7 3 2 1 121.191 -1.432 0.003 -0.007 0.794
C6 C7 #9 O7 2 3 7 1 121.191 -1.432 0.039 -0.030 0.214
O7 C7 #9 C8 7 3 63 2 124.420 -2.036 0.003 -0.004 0.300
C8 C7 #9 O7 63 3 7 2 124.420 -2.036 0.010 -0.016 0.300
C6 C7 #9 C8 2 3 63 3 114.389 -2.558 0.039 -0.076 0.300
C8 C7 #9 C6 63 3 2 3 114.389 -2.558 0.010 -0.020 0.300
N1 C8 #10 C7 39 63 3 1 129.510 4.115 0.000 -0.001 0.300
C7 C8 #10 N1 3 63 39 1 129.510 4.115 0.010 0.032 0.300
N1 C8 #10 C9 39 63 64 0 106.196 -1.059 0.000 0.000 0.422
C9 C8 #10 N1 64 63 39 0 106.196 -1.059 0.002 -0.002 0.409
C7 C8 #10 C9 3 63 64 1 124.294 -5.771 0.010 -0.044 0.300
C9 C8 #10 C7 64 63 3 1 124.294 -5.771 0.002 -0.007 0.300
C3 C9 #11 C4 64 64 3 1 132.282 3.996 -0.015 -0.047 0.300
C4 C9 #11 C3 3 64 64 1 132.282 3.996 0.008 0.023 0.300
C3 C9 #11 C8 64 64 63 0 104.906 -3.333 -0.015 0.004 0.030
C8 C9 #11 C3 63 64 64 0 104.906 -3.333 0.002 -0.003 0.206
C4 C9 #11 C8 3 64 63 1 122.813 -2.077 0.008 -0.012 0.300
C8 C9 #11 C4 63 64 3 1 122.813 -2.077 0.002 -0.002 0.300
N1 C10 #12 H6 39 1 5 0 109.460 3.161 -0.001 -0.004 0.607
H6 C10 #12 N1 5 1 39 0 109.460 3.161 0.000 0.000 0.092
N1 C10 #12 H7 39 1 5 0 108.447 2.148 -0.001 -0.003 0.607
H7 C10 #12 N1 5 1 39 0 108.447 2.148 0.000 0.000 0.092
N1 C10 #12 H8 39 1 5 0 108.446 2.147 -0.001 -0.003 0.607
H8 C10 #12 N1 5 1 39 0 108.446 2.147 0.000 0.000 0.092
H6 C10 #12 H7 5 1 5 0 109.752 0.916 0.000 0.000 0.115
H7 C10 #12 H6 5 1 5 0 109.752 0.916 0.000 0.000 0.115
H6 C10 #12 H8 5 1 5 0 109.752 0.916 0.000 0.000 0.115
H8 C10 #12 H6 5 1 5 0 109.752 0.916 0.000 0.000 0.115
H7 C10 #12 H8 5 1 5 0 110.949 2.113 0.000 0.000 0.115
H8 C10 #12 H7 5 1 5 0 110.949 2.113 0.000 0.000 0.115
C6 C11 #13 H3 2 1 5 0 110.521 0.229 0.014 0.002 0.234
H3 C11 #13 C6 5 1 2 0 110.521 0.229 0.002 0.000 0.088
C6 C11 #13 H4 2 1 5 0 110.520 0.228 0.014 0.002 0.234
H4 C11 #13 C6 5 1 2 0 110.520 0.228 0.002 0.000 0.088
C6 C11 #13 H5 2 1 5 0 111.809 1.517 0.014 0.012 0.234
H5 C11 #13 C6 5 1 2 0 111.809 1.517 0.002 0.001 0.088
H3 C11 #13 H4 5 1 5 0 108.616 -0.220 0.002 0.000 0.115
H4 C11 #13 H3 5 1 5 0 108.616 -0.220 0.002 0.000 0.115
H3 C11 #13 H5 5 1 5 0 107.625 -1.211 0.002 -0.001 0.115
H5 C11 #13 H3 5 1 5 0 107.625 -1.211 0.002 -0.001 0.115
H4 C11 #13 H5 5 1 5 0 107.623 -1.213 0.002 -0.001 0.115
H5 C11 #13 H4 5 1 5 0 107.623 -1.213 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2485
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C8 C10 #12 65 39 63 1 0.000 0.000 0.020
N2 N1 C10 C8 #10 65 39 1 63 0.000 0.000 0.020
C8 N1 C10 N2 #4 63 39 1 65 0.000 0.000 0.020
N2 C3 C9 H1 #14 65 64 64 5 0.000 0.000 0.052
N2 C3 H1 C9 #11 65 64 5 64 0.000 0.000 0.052
C9 C3 H1 N2 #4 64 64 5 65 0.000 0.000 0.052
O4 C4 C5 C9 #11 7 3 2 64 0.000 0.000 0.130
O4 C4 C9 C5 #7 7 3 64 2 0.000 0.000 0.130
C5 C4 C9 O4 #1 2 3 64 7 0.000 0.000 0.130
C4 C5 C6 H2 #15 3 2 2 5 0.000 0.000 0.012
C4 C5 H2 C6 #8 3 2 5 2 0.000 0.000 0.012
C6 C5 H2 C4 #6 2 2 5 3 0.000 0.000 0.012
C5 C6 C7 C11 #13 2 2 3 1 0.000 0.000 0.026
C5 C6 C11 C7 #9 2 2 1 3 0.000 0.000 0.026
C7 C6 C11 C5 #7 3 2 1 2 0.000 0.000 0.026
O7 C7 C6 C8 #10 7 3 2 63 0.000 0.000 0.130
O7 C7 C8 C6 #8 7 3 63 2 0.000 0.000 0.130
C6 C7 C8 O7 #2 2 3 63 7 0.000 0.000 0.130
N1 C8 C7 C9 #11 39 63 3 64 0.000 0.000 0.050
N1 C8 C9 C7 #9 39 63 64 3 0.000 0.000 0.050
C7 C8 C9 N1 #3 3 63 64 39 0.000 0.000 0.050
C3 C9 C4 C8 #10 64 64 3 63 0.000 0.000 0.040
C3 C9 C8 C4 #6 64 64 63 3 0.000 0.000 0.040
C4 C9 C8 C3 #5 3 64 63 64 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O4 C4 #6 C5 #7 C6 7 3 2 2 1 -180.000 0.000 0.362 1.978 0.000
O4 C4 #6 C5 #7 H2 7 3 2 5 1 -0.003 0.000 0.000 2.046 0.000
O4 C4 #6 C9 #11 C3 7 3 64 64 1 0.006 0.000 0.000 2.500 0.000
O4 C4 #6 C9 #11 C8 7 3 64 63 1 179.998 0.000 0.000 2.500 0.000
O7 C7 #9 C6 #8 C5 7 3 2 2 1 -179.999 0.000 0.362 1.978 0.000
O7 C7 #9 C6 #8 C11 7 3 2 1 1 0.001 -0.719 -0.401 2.028 -0.318
O7 C7 #9 C8 #10 N1 7 3 63 39 1 0.003 0.000 0.000 2.500 0.000
O7 C7 #9 C8 #10 C9 7 3 63 64 1 179.997 0.000 0.000 2.500 0.000
N1 N2 #4 C3 #5 C9 39 65 64 64 0 -0.003 0.000 0.000 7.000 0.000
N1 N2 #4 C3 #5 H1 39 65 64 5 0 180.000 0.000 0.000 7.000 0.000
N1 C8 #10 C7 #9 C6 39 63 3 2 1 -179.998 0.000 0.000 2.500 0.000
N1 C8 #10 C9 #11 C3 39 63 64 64 0 -0.004 0.000 0.000 7.000 0.000
N1 C8 #10 C9 #11 C4 39 63 64 3 0 -179.998 0.000 0.000 7.000 0.000
N2 N1 #3 C8 #10 C7 65 39 63 3 0 179.998 0.000 0.000 4.000 0.000
N2 N1 #3 C8 #10 C9 65 39 63 64 0 0.003 0.000 0.000 4.000 0.000
N2 N1 #3 C10 #12 H6 65 39 1 5 0 0.000 0.000 0.000 0.000 0.000
N2 N1 #3 C10 #12 H7 65 39 1 5 0 -119.715 0.000 0.000 0.000 0.000
N2 N1 #3 C10 #12 H8 65 39 1 5 0 119.716 0.000 0.000 0.000 0.000
N2 C3 #5 C9 #11 C4 65 64 64 3 0 179.998 0.000 0.000 7.000 0.000
N2 C3 #5 C9 #11 C8 65 64 64 63 0 0.005 0.000 0.000 7.000 0.000
C3 N2 #4 N1 #3 C8 64 65 39 63 0 0.000 0.000 0.000 4.000 0.000
C3 N2 #4 N1 #3 C10 64 65 39 1 0 -179.999 0.000 0.000 4.000 0.000
C3 C9 #11 C4 #6 C5 64 64 3 2 1 -179.998 0.000 0.000 2.500 0.000
C3 C9 #11 C8 #10 C7 64 64 63 3 0 -179.999 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 C7 3 2 2 3 0 -0.003 0.000 0.000 12.000 0.000
C4 C5 #7 C6 #8 C11 3 2 2 1 0 179.998 0.000 0.000 12.000 0.000
C4 C9 #11 C3 #5 H1 3 64 64 5 0 -0.005 0.000 0.000 7.000 0.000
C4 C9 #11 C8 #10 C7 3 64 63 3 0 0.007 0.000 0.000 7.000 0.000
C5 C4 #6 C9 #11 C8 2 3 64 63 1 -0.006 0.000 0.000 2.500 0.000
C5 C6 #8 C7 #9 C8 2 2 3 63 1 0.002 0.000 0.000 2.500 0.000
C5 C6 #8 C11 #13 H3 2 2 1 5 0 -119.868 -0.718 0.501 -0.410 -0.535
C5 C6 #8 C11 #13 H4 2 2 1 5 0 119.864 -0.718 0.501 -0.410 -0.535
C5 C6 #8 C11 #13 H5 2 2 1 5 0 0.000 -0.034 0.501 -0.410 -0.535
C6 C5 #7 C4 #6 C9 2 2 3 64 1 0.005 0.000 0.000 2.500 0.000
C6 C7 #9 C8 #10 C9 2 3 63 64 1 -0.004 0.000 0.000 2.500 0.000
C7 C6 #8 C5 #7 H2 3 2 2 5 0 -179.999 0.000 0.000 12.000 0.000
C7 C6 #8 C11 #13 H3 3 2 1 5 2 60.132 0.000 0.000 0.000 -0.108
C7 C6 #8 C11 #13 H4 3 2 1 5 2 -60.135 0.000 0.000 0.000 -0.108
C7 C6 #8 C11 #13 H5 3 2 1 5 2 -179.999 0.000 0.000 0.000 -0.108
C7 C8 #10 N1 #3 C10 3 63 39 1 0 -0.004 0.000 0.000 4.000 0.000
C8 N1 #3 C10 #12 H6 63 39 1 5 0 -179.998 0.000 0.000 0.000 -0.113
C8 N1 #3 C10 #12 H7 63 39 1 5 0 60.287 0.000 0.000 0.000 -0.113
C8 N1 #3 C10 #12 H8 63 39 1 5 0 -60.282 0.000 0.000 0.000 -0.113
C8 C7 #9 C6 #8 C11 63 3 2 1 1 -179.998 0.000 0.000 2.500 0.000
C8 C9 #11 C3 #5 H1 63 64 64 5 0 -179.998 0.000 0.000 7.000 0.000
C9 C4 #6 C5 #7 H2 64 3 2 5 1 -179.999 0.000 0.000 2.500 0.000
C9 C8 #10 N1 #3 C10 64 63 39 1 0 -179.999 0.000 0.000 4.000 0.000
C11 C6 #8 C5 #7 H2 1 2 2 5 0 0.001 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -2.1881
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
2.957 14.057 32.372 -18.314 -9.631 -1.469
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O7 #2 2.993 0.472 1.087 -0.615 -14.647 3.776 0.068
N2 #4 O7 #2 4.302 -0.043 0.010 -0.054 30.743 3.717 0.070
C3 #5 O4 #1 3.081 0.476 1.053 -0.577 -6.293 3.916 0.061
C4 #6 O7 #2 4.190 -0.049 0.017 -0.066 -28.640 3.776 0.066
C4 #6 N1 #3 3.576 -0.014 0.269 -0.283 13.838 3.984 0.070
C4 #6 N2 #4 3.683 -0.054 0.162 -0.216 -30.255 3.938 0.070
C5 #7 O7 #2 3.588 -0.033 0.182 -0.215 5.291 3.916 0.061
C5 #7 N1 #3 4.130 -0.069 0.062 -0.130 -3.383 4.095 0.069
C5 #7 N2 #4 4.658 -0.044 0.011 -0.055 6.760 4.055 0.068
C5 #7 C3 #5 3.829 -0.034 0.211 -0.245 -1.208 4.193 0.068
C6 #8 O4 #1 3.616 -0.039 0.166 -0.205 4.795 3.916 0.061
C6 #8 N1 #3 3.798 -0.048 0.177 -0.225 -2.516 4.095 0.069
C6 #8 N2 #4 4.684 -0.042 0.010 -0.053 6.138 4.055 0.068
C6 #8 C3 #5 4.214 -0.068 0.064 -0.131 -1.338 4.193 0.068
C7 #9 O4 #1 4.188 -0.049 0.017 -0.067 -28.612 3.776 0.066
C7 #9 N2 #4 3.656 -0.049 0.177 -0.226 -30.427 3.938 0.070
C7 #9 C3 #5 3.597 0.022 0.334 -0.312 6.073 4.095 0.067
C7 #9 C4 #6 2.966 1.163 2.079 -0.916 33.943 3.984 0.068
C8 #10 O4 #1 3.604 -0.037 0.172 -0.209 9.191 3.916 0.061
C8 #10 C5 #7 2.787 4.068 5.952 -1.885 2.816 4.193 0.068
C9 #11 O7 #2 3.611 -0.038 0.168 -0.206 3.335 3.916 0.061
C9 #11 C6 #8 2.842 3.356 5.021 -1.665 0.917 4.193 0.068
C10 #12 O7 #2 3.032 0.321 0.847 -0.526 -15.696 3.747 0.067
C10 #12 C3 #5 3.499 0.074 0.433 -0.359 2.490 4.075 0.067
C10 #12 C6 #8 4.627 -0.045 0.013 -0.058 -2.247 4.075 0.067
C10 #12 C7 #9 3.152 0.442 1.040 -0.597 12.737 3.961 0.068
C10 #12 C9 #11 3.605 0.009 0.304 -0.296 -1.498 4.075 0.067
C11 #13 O7 #2 2.818 0.998 1.840 -0.842 -6.840 3.747 0.067
C11 #13 C4 #6 3.910 -0.068 0.080 -0.148 5.577 3.961 0.068
C11 #13 C8 #10 3.825 -0.053 0.148 -0.201 -2.102 4.075 0.067
C11 #13 C9 #11 4.337 -0.059 0.030 -0.088 -0.900 4.075 0.067
H1 #14 O4 #1 3.112 -0.032 0.070 -0.102 -8.979 3.280 0.036
H1 #14 N1 #3 3.149 0.022 0.166 -0.144 3.667 3.633 0.028
H1 #14 C4 #6 3.054 0.058 0.228 -0.170 7.721 3.633 0.027
H1 #14 C8 #10 3.266 0.025 0.155 -0.130 -2.665 3.793 0.025
H2 #15 O4 #1 2.579 0.286 0.630 -0.344 -8.099 3.280 0.036
H2 #15 C7 #9 3.483 -0.025 0.047 -0.072 6.773 3.633 0.027
H2 #15 C8 #10 3.871 -0.024 0.019 -0.043 -3.006 3.793 0.025
H2 #15 C9 #11 3.410 -0.006 0.093 -0.098 -0.929 3.793 0.025
H2 #15 C11 #13 2.757 0.328 0.644 -0.316 1.839 3.599 0.028
H3 #16 O7 #2 2.803 0.047 0.248 -0.201 0.000 3.280 0.036
H3 #16 C5 #7 3.216 0.041 0.185 -0.144 0.000 3.793 0.025
H3 #16 C7 #9 2.825 0.258 0.538 -0.280 0.000 3.633 0.027
H4 #17 O7 #2 2.803 0.047 0.248 -0.201 0.000 3.280 0.036
H4 #17 C5 #7 3.216 0.041 0.185 -0.144 0.000 3.793 0.025
H4 #17 C7 #9 2.825 0.258 0.538 -0.280 0.000 3.633 0.027
H5 #18 C5 #7 2.646 0.900 1.402 -0.502 0.000 3.793 0.025
H5 #18 C7 #9 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027
H5 #18 H2 #15 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H6 #19 N2 #4 2.486 1.091 1.698 -0.608 0.000 3.563 0.030
H6 #19 C3 #5 3.776 -0.025 0.026 -0.051 0.000 3.793 0.025
H6 #19 C8 #10 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025
H7 #20 O7 #2 2.818 0.040 0.234 -0.194 0.000 3.280 0.036
H7 #20 N2 #4 3.118 0.013 0.155 -0.142 0.000 3.563 0.030
H7 #20 C7 #9 3.150 0.020 0.159 -0.139 0.000 3.633 0.027
H7 #20 C8 #10 2.826 0.418 0.748 -0.331 0.000 3.793 0.025
H7 #20 C9 #11 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025
H8 #21 O7 #2 2.818 0.040 0.234 -0.194 0.000 3.280 0.036
H8 #21 N2 #4 3.118 0.013 0.155 -0.142 0.000 3.563 0.030
H8 #21 C7 #9 3.150 0.020 0.159 -0.139 0.000 3.633 0.027
H8 #21 C8 #10 2.826 0.418 0.748 -0.331 0.000 3.793 0.025
H8 #21 C9 #11 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,3,4-TRIMETHYL-2-TRICHLOROACETOXY-1,2-THIAZETIDINE-1,1-DIO 981051410
New Structure Name/Conformational Index: DIKGAF
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL S1 #4 SO2N
O1 #5 O=CN O2 #6 O2S O3 #7 O2S N1 #8 NSO2
C1 #9 CR4R C2 #10 CR4R C3 #11 CR C4 #12 CR
C5 #13 CR C6 #14 C=ON C7 #15 CR H1 #16 HC
H2 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HC H3 #24 HC
H10 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 S1 #4 18
O1 #5 7 O2 #6 32 O3 #7 32 N1 #8 43
C1 #9 20 C2 #10 20 C3 #11 1 C4 #12 1
C5 #13 1 C6 #14 3 C7 #15 1 H1 #16 5
H2 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 5 H3 #24 5
H10 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 S1 #4 0.000
O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 N1 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H1 #16 0.000
H2 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H3 #24 0.000
H10 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 S1 #4 1.339
O1 #5 -0.570 O2 #6 -0.650 O3 #7 -0.650 N1 #8 -0.681
C1 #9 0.099 C2 #10 0.307 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.745 C7 #15 0.931 H1 #16 0.000
H2 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H3 #24 0.000
H10 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -14.94345
Bond Stretching 3.23129
Angle Bending 9.60112
Out-of-Plane Bending 0.15893
Stretch-Bend 0.14665
Bond Torsion
Rotatable Bonds 8.56383
Ring Bonds 4.74216
Total Torsion 13.30599
Nonbonded
vdW Repulsion 43.94141
vdW Attraction -32.42005
Net vdW 11.52135
Electrostatic -52.90878
RMS gradient = 2.43E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C7 #15 12 1 0 1.774 1.773 0.001 0.000 2.974
CL2 #2 C7 #15 12 1 0 1.785 1.773 0.012 0.028 2.974
CL3 #3 C7 #15 12 1 0 1.803 1.773 0.030 0.177 2.974
S1 #4 O2 #6 18 32 0 1.440 1.450 -0.010 0.074 10.748
S1 #4 O3 #7 18 32 0 1.441 1.450 -0.009 0.058 10.748
S1 #4 N1 #8 18 43 0 1.663 1.710 -0.047 0.576 3.301
S1 #4 C1 #9 18 20 0 1.782 1.780 0.002 0.001 3.172
O1 #5 C6 #14 7 3 0 1.231 1.222 0.009 0.072 12.950
N1 #8 C2 #10 43 20 0 1.504 1.487 0.017 0.072 3.737
N1 #8 C6 #14 43 3 0 1.424 1.420 0.004 0.006 4.928
C1 #9 C2 #10 20 20 0 1.576 1.526 0.050 0.605 3.663
C1 #9 C3 #11 20 1 0 1.517 1.504 0.013 0.053 4.650
C1 #9 H1 #16 20 5 0 1.100 1.093 0.007 0.015 4.852
C2 #10 C4 #12 20 1 0 1.528 1.504 0.024 0.184 4.650
C2 #10 C5 #13 20 1 0 1.530 1.504 0.026 0.223 4.650
C3 #11 H2 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #11 H3 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #11 H10 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #12 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #12 H6 #20 1 5 0 1.096 1.093 0.003 0.002 4.766
C4 #12 H7 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #13 H5 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #13 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #14 C7 #15 3 1 0 1.556 1.492 0.064 1.074 4.190
TOTAL BOND STRAIN ENERGY = 3.2313
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 S1 #4 O3 32 18 32 0 124.294 120.924 3.370 0.382 1.569
O2 S1 #4 N1 32 18 43 0 109.399 108.548 0.851 0.025 1.569
O2 S1 #4 C1 32 18 20 0 112.482 109.292 3.190 0.302 1.383
O3 S1 #4 N1 32 18 43 0 109.493 108.548 0.945 0.031 1.569
O3 S1 #4 C1 32 18 20 0 112.819 109.292 3.527 0.368 1.383
N1 S1 #4 C1 43 18 20 4 79.038 80.297 -1.259 0.064 1.831
S1 N1 #8 C2 18 43 20 4 94.635 92.867 1.768 0.098 1.451
S1 N1 #8 C6 18 43 3 0 127.381 121.488 5.893 0.738 1.011
C2 N1 #8 C6 20 43 3 0 124.002 113.913 10.089 2.184 1.053
S1 C1 #9 C2 18 20 20 4 87.668 90.185 -2.517 0.191 1.355
S1 C1 #9 C3 18 20 1 0 116.949 115.383 1.566 0.052 0.978
S1 C1 #9 H1 18 20 5 0 109.074 111.570 -2.496 0.084 0.605
C2 C1 #9 C3 20 20 1 0 120.289 113.313 6.976 0.509 0.502
C2 C1 #9 H1 20 20 5 0 112.579 113.940 -1.361 0.023 0.564
C3 C1 #9 H1 1 20 5 0 108.716 114.057 -5.341 0.271 0.417
N1 C2 #10 C1 43 20 20 4 90.816 92.879 -2.063 0.122 1.290
N1 C2 #10 C4 43 20 1 0 110.289 110.187 0.102 0.000 1.087
N1 C2 #10 C5 43 20 1 0 114.611 110.187 4.424 0.452 1.087
C1 C2 #10 C4 20 20 1 0 112.202 113.313 -1.111 0.014 0.502
C1 C2 #10 C5 20 20 1 0 115.814 113.313 2.501 0.068 0.502
C4 C2 #10 C5 1 20 1 0 111.540 113.131 -1.591 0.053 0.943
C1 C3 #11 H2 20 1 5 0 112.281 111.000 1.281 0.025 0.706
C1 C3 #11 H3 20 1 5 0 110.452 111.000 -0.548 0.005 0.706
C1 C3 #11 H10 20 1 5 0 110.441 111.000 -0.559 0.005 0.706
H2 C3 #11 H3 5 1 5 0 108.062 108.836 -0.774 0.007 0.516
H2 C3 #11 H10 5 1 5 0 107.669 108.836 -1.167 0.016 0.516
H3 C3 #11 H10 5 1 5 0 107.776 108.836 -1.060 0.013 0.516
C2 C4 #12 H4 20 1 5 0 111.302 111.000 0.302 0.001 0.706
C2 C4 #12 H6 20 1 5 0 110.654 111.000 -0.346 0.002 0.706
C2 C4 #12 H7 20 1 5 0 111.694 111.000 0.694 0.007 0.706
H4 C4 #12 H6 5 1 5 0 107.806 108.836 -1.030 0.012 0.516
H4 C4 #12 H7 5 1 5 0 107.556 108.836 -1.280 0.019 0.516
H6 C4 #12 H7 5 1 5 0 107.650 108.836 -1.186 0.016 0.516
C2 C5 #13 H5 20 1 5 0 111.859 111.000 0.859 0.011 0.706
C2 C5 #13 H8 20 1 5 0 110.385 111.000 -0.615 0.006 0.706
C2 C5 #13 H9 20 1 5 0 112.702 111.000 1.702 0.044 0.706
H5 C5 #13 H8 5 1 5 0 106.430 108.836 -2.406 0.067 0.516
H5 C5 #13 H9 5 1 5 0 107.648 108.836 -1.188 0.016 0.516
H8 C5 #13 H9 5 1 5 0 107.517 108.836 -1.319 0.020 0.516
O1 C6 #14 N1 7 3 43 0 118.733 124.549 -5.816 0.897 1.163
O1 C6 #14 C7 7 3 1 0 122.326 124.410 -2.084 0.091 0.938
N1 C6 #14 C7 43 3 1 0 118.752 113.731 5.021 0.558 1.046
CL1 C7 #15 CL2 12 1 12 0 111.606 110.422 1.184 0.033 1.096
CL1 C7 #15 CL3 12 1 12 0 107.715 110.422 -2.707 0.179 1.096
CL1 C7 #15 C6 12 1 3 0 111.064 106.064 5.000 0.601 1.136
CL2 C7 #15 CL3 12 1 12 0 107.004 110.422 -3.418 0.287 1.096
CL2 C7 #15 C6 12 1 3 0 109.989 106.064 3.925 0.373 1.136
CL3 C7 #15 C6 12 1 3 0 109.330 106.064 3.266 0.260 1.136
TOTAL ANGLE STRAIN ENERGY = 9.6011
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 S1 #4 O3 32 18 32 0 124.294 3.370 -0.010 -0.033 0.404
O3 S1 #4 O2 32 18 32 0 124.294 3.370 -0.009 -0.029 0.404
O2 S1 #4 N1 32 18 43 0 109.399 0.851 -0.010 -0.008 0.384
N1 S1 #4 O2 43 18 32 0 109.399 0.851 -0.047 -0.028 0.281
O2 S1 #4 C1 32 18 20 0 112.482 3.190 -0.010 -0.023 0.300
C1 S1 #4 O2 20 18 32 0 112.482 3.190 0.002 0.004 0.300
O3 S1 #4 N1 32 18 43 0 109.493 0.945 -0.009 -0.008 0.384
N1 S1 #4 O3 43 18 32 0 109.493 0.945 -0.047 -0.031 0.281
O3 S1 #4 C1 32 18 20 0 112.819 3.527 -0.009 -0.023 0.300
C1 S1 #4 O3 20 18 32 0 112.819 3.527 0.002 0.005 0.300
N1 S1 #4 C1 43 18 20 4 79.038 -1.259 -0.047 0.045 0.300
C1 S1 #4 N1 20 18 43 4 79.038 -1.259 0.002 -0.002 0.300
S1 N1 #8 C2 18 43 20 4 94.635 1.768 -0.047 -0.104 0.500
C2 N1 #8 S1 20 43 18 4 94.635 1.768 0.017 0.022 0.300
S1 N1 #8 C6 18 43 3 0 127.381 5.893 -0.047 -0.348 0.500
C6 N1 #8 S1 3 43 18 0 127.381 5.893 0.004 0.018 0.300
C2 N1 #8 C6 20 43 3 0 124.002 10.089 0.017 0.126 0.300
C6 N1 #8 C2 3 43 20 0 124.002 10.089 0.004 0.031 0.300
S1 C1 #9 C2 18 20 20 4 87.668 -2.517 0.002 -0.005 0.500
C2 C1 #9 S1 20 20 18 4 87.668 -2.517 0.050 -0.095 0.300
S1 C1 #9 C3 18 20 1 0 116.949 1.566 0.002 0.003 0.500
C3 C1 #9 S1 1 20 18 0 116.949 1.566 0.013 0.015 0.300
S1 C1 #9 H1 18 20 5 0 109.074 -2.496 0.002 -0.004 0.350
H1 C1 #9 S1 5 20 18 0 109.074 -2.496 0.007 -0.002 0.050
C2 C1 #9 C3 20 20 1 0 120.289 6.976 0.050 0.004 0.004
C3 C1 #9 C2 1 20 20 0 120.289 6.976 0.013 0.040 0.179
C2 C1 #9 H1 20 20 5 0 112.579 -1.361 0.050 -0.014 0.079
H1 C1 #9 C2 5 20 20 0 112.579 -1.361 0.007 -0.002 0.101
C3 C1 #9 H1 1 20 5 0 108.716 -5.341 0.013 -0.049 0.290
H1 C1 #9 C3 5 20 1 0 108.716 -5.341 0.007 -0.009 0.098
N1 C2 #10 C1 43 20 20 4 90.816 -2.063 0.017 -0.026 0.300
C1 C2 #10 N1 20 20 43 4 90.816 -2.063 0.050 -0.078 0.300
N1 C2 #10 C4 43 20 1 0 110.289 0.102 0.017 0.001 0.300
C4 C2 #10 N1 1 20 43 0 110.289 0.102 0.024 0.002 0.300
N1 C2 #10 C5 43 20 1 0 114.611 4.424 0.017 0.055 0.300
C5 C2 #10 N1 1 20 43 0 114.611 4.424 0.026 0.088 0.300
C1 C2 #10 C4 20 20 1 0 112.202 -1.111 0.050 -0.001 0.004
C4 C2 #10 C1 1 20 20 0 112.202 -1.111 0.024 -0.012 0.179
C1 C2 #10 C5 20 20 1 0 115.814 2.501 0.050 0.001 0.004
C5 C2 #10 C1 1 20 20 0 115.814 2.501 0.026 0.030 0.179
C4 C2 #10 C5 1 20 1 0 111.540 -1.591 0.024 -0.029 0.300
C5 C2 #10 C4 1 20 1 0 111.540 -1.591 0.026 -0.032 0.300
C1 C3 #11 H2 20 1 5 0 112.281 1.281 0.013 0.013 0.327
H2 C3 #11 C1 5 1 20 0 112.281 1.281 0.001 0.000 0.069
C1 C3 #11 H3 20 1 5 0 110.452 -0.548 0.013 -0.006 0.327
H3 C3 #11 C1 5 1 20 0 110.452 -0.548 0.002 0.000 0.069
C1 C3 #11 H10 20 1 5 0 110.441 -0.559 0.013 -0.006 0.327
H10 C3 #11 C1 5 1 20 0 110.441 -0.559 0.002 0.000 0.069
H2 C3 #11 H3 5 1 5 0 108.062 -0.774 0.001 0.000 0.115
H3 C3 #11 H2 5 1 5 0 108.062 -0.774 0.002 0.000 0.115
H2 C3 #11 H10 5 1 5 0 107.669 -1.167 0.001 0.000 0.115
H10 C3 #11 H2 5 1 5 0 107.669 -1.167 0.002 -0.001 0.115
H3 C3 #11 H10 5 1 5 0 107.776 -1.060 0.002 0.000 0.115
H10 C3 #11 H3 5 1 5 0 107.776 -1.060 0.002 -0.001 0.115
C2 C4 #12 H4 20 1 5 0 111.302 0.302 0.024 0.006 0.327
H4 C4 #12 C2 5 1 20 0 111.302 0.302 0.002 0.000 0.069
C2 C4 #12 H6 20 1 5 0 110.654 -0.346 0.024 -0.007 0.327
H6 C4 #12 C2 5 1 20 0 110.654 -0.346 0.003 0.000 0.069
C2 C4 #12 H7 20 1 5 0 111.694 0.694 0.024 0.014 0.327
H7 C4 #12 C2 5 1 20 0 111.694 0.694 0.003 0.000 0.069
H4 C4 #12 H6 5 1 5 0 107.806 -1.030 0.002 -0.001 0.115
H6 C4 #12 H4 5 1 5 0 107.806 -1.030 0.003 -0.001 0.115
H4 C4 #12 H7 5 1 5 0 107.556 -1.280 0.002 -0.001 0.115
H7 C4 #12 H4 5 1 5 0 107.556 -1.280 0.003 -0.001 0.115
H6 C4 #12 H7 5 1 5 0 107.650 -1.186 0.003 -0.001 0.115
H7 C4 #12 H6 5 1 5 0 107.650 -1.186 0.003 -0.001 0.115
C2 C5 #13 H5 20 1 5 0 111.859 0.859 0.026 0.019 0.327
H5 C5 #13 C2 5 1 20 0 111.859 0.859 0.002 0.000 0.069
C2 C5 #13 H8 20 1 5 0 110.385 -0.615 0.026 -0.013 0.327
H8 C5 #13 C2 5 1 20 0 110.385 -0.615 0.003 0.000 0.069
C2 C5 #13 H9 20 1 5 0 112.702 1.702 0.026 0.037 0.327
H9 C5 #13 C2 5 1 20 0 112.702 1.702 0.001 0.000 0.069
H5 C5 #13 H8 5 1 5 0 106.430 -2.406 0.002 -0.001 0.115
H8 C5 #13 H5 5 1 5 0 106.430 -2.406 0.003 -0.002 0.115
H5 C5 #13 H9 5 1 5 0 107.648 -1.188 0.002 -0.001 0.115
H9 C5 #13 H5 5 1 5 0 107.648 -1.188 0.001 0.000 0.115
H8 C5 #13 H9 5 1 5 0 107.517 -1.319 0.003 -0.001 0.115
H9 C5 #13 H8 5 1 5 0 107.517 -1.319 0.001 0.000 0.115
O1 C6 #14 N1 7 3 43 0 118.733 -5.816 0.009 -0.039 0.300
N1 C6 #14 O1 43 3 7 0 118.733 -5.816 0.004 -0.018 0.300
O1 C6 #14 C7 7 3 1 0 122.326 -2.084 0.009 -0.040 0.856
C7 C6 #14 O1 1 3 7 0 122.326 -2.084 0.064 -0.051 0.154
N1 C6 #14 C7 43 3 1 0 118.752 5.021 0.004 0.015 0.300
C7 C6 #14 N1 1 3 43 0 118.752 5.021 0.064 0.240 0.300
CL1 C7 #15 CL2 12 1 12 0 111.606 1.184 0.001 0.001 0.508
CL2 C7 #15 CL1 12 1 12 0 111.606 1.184 0.012 0.017 0.508
CL1 C7 #15 CL3 12 1 12 0 107.715 -2.707 0.001 -0.002 0.508
CL3 C7 #15 CL1 12 1 12 0 107.715 -2.707 0.030 -0.102 0.508
CL1 C7 #15 C6 12 1 3 0 111.064 5.000 0.001 0.004 0.500
C6 C7 #15 CL1 3 1 12 0 111.064 5.000 0.064 0.239 0.300
CL2 C7 #15 CL3 12 1 12 0 107.004 -3.418 0.012 -0.050 0.508
CL3 C7 #15 CL2 12 1 12 0 107.004 -3.418 0.030 -0.129 0.508
CL2 C7 #15 C6 12 1 3 0 109.989 3.925 0.012 0.057 0.500
C6 C7 #15 CL2 3 1 12 0 109.989 3.925 0.064 0.188 0.300
CL3 C7 #15 C6 12 1 3 0 109.330 3.266 0.030 0.122 0.500
C6 C7 #15 CL3 3 1 12 0 109.330 3.266 0.064 0.156 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1466
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 C2 C6 #14 18 43 20 3 30.590 0.000 0.000
S1 N1 C6 C2 #10 18 43 3 20 -39.668 0.000 0.000
C2 N1 C6 S1 #4 20 43 3 18 37.723 0.000 0.000
O1 C6 N1 C7 #15 7 3 43 1 4.273 0.052 0.129
O1 C6 C7 N1 #8 7 3 1 43 -4.435 0.056 0.129
N1 C6 C7 O1 #5 43 3 1 7 4.274 0.052 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1589
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C7 #15 C6 #14 O1 12 1 3 7 0 -109.118 0.725 0.000 0.400 0.400
CL1 C7 #15 C6 #14 N1 12 1 3 43 0 75.942 0.426 0.000 0.400 0.300
CL2 C7 #15 C6 #14 O1 12 1 3 7 0 126.827 0.644 0.000 0.400 0.400
CL2 C7 #15 C6 #14 N1 12 1 3 43 0 -48.113 0.250 0.000 0.400 0.300
CL3 C7 #15 C6 #14 O1 12 1 3 7 0 9.609 0.386 0.000 0.400 0.400
CL3 C7 #15 C6 #14 N1 12 1 3 43 0 -165.331 0.068 0.000 0.400 0.300
S1 N1 #8 C2 #10 C1 18 43 20 20 4 22.867 0.203 0.000 0.000 0.297
S1 N1 #8 C2 #10 C4 18 43 20 1 0 136.958 0.242 0.000 0.000 0.297
S1 N1 #8 C2 #10 C5 18 43 20 1 0 -96.180 0.196 0.000 0.000 0.297
S1 N1 #8 C6 #14 O1 18 43 3 7 0 135.740 2.247 -0.880 5.091 -0.129
S1 N1 #8 C6 #14 C7 18 43 3 1 0 -49.135 3.327 1.712 3.309 0.233
S1 C1 #9 C2 #10 N1 18 20 20 43 4 -21.212 0.000 0.000 0.000 0.000
S1 C1 #9 C2 #10 C4 18 20 20 1 0 -133.570 0.176 0.000 0.000 0.200
S1 C1 #9 C2 #10 C5 18 20 20 1 0 96.793 0.135 0.000 0.000 0.200
S1 C1 #9 C3 #11 H2 18 20 1 5 0 -51.053 0.019 0.000 0.000 0.350
S1 C1 #9 C3 #11 H3 18 20 1 5 0 -171.744 0.016 0.000 0.000 0.350
S1 C1 #9 C3 #11 H10 18 20 1 5 0 69.130 0.020 0.000 0.000 0.350
O1 C6 #14 N1 #8 C2 7 3 43 20 0 6.093 0.051 0.000 4.500 0.000
O2 S1 #4 N1 #8 C2 32 18 43 20 0 -130.663 0.323 0.000 0.000 0.350
O2 S1 #4 N1 #8 C6 32 18 43 3 0 89.161 0.585 0.653 0.254 0.000
O2 S1 #4 C1 #9 C2 32 18 20 20 0 126.080 0.109 0.000 0.000 0.112
O2 S1 #4 C1 #9 C3 32 18 20 1 0 -110.857 0.106 0.000 0.000 0.112
O2 S1 #4 C1 #9 H1 32 18 20 5 0 12.969 0.100 0.000 0.000 0.112
O3 S1 #4 N1 #8 C2 32 18 43 20 0 90.020 0.175 0.000 0.000 0.350
O3 S1 #4 N1 #8 C6 32 18 43 3 0 -50.156 0.685 0.653 0.254 0.000
O3 S1 #4 C1 #9 C2 32 18 20 20 0 -87.231 0.048 0.000 0.000 0.112
O3 S1 #4 C1 #9 C3 32 18 20 1 0 35.832 0.039 0.000 0.000 0.112
O3 S1 #4 C1 #9 H1 32 18 20 5 0 159.658 0.029 0.000 0.000 0.112
N1 S1 #4 C1 #9 C2 43 18 20 20 4 19.463 0.085 0.000 0.000 0.112
N1 S1 #4 C1 #9 C3 43 18 20 1 0 142.525 0.077 0.000 0.000 0.112
N1 S1 #4 C1 #9 H1 43 18 20 5 0 -93.649 0.067 0.000 0.000 0.112
N1 C2 #10 C1 #9 C3 43 20 20 1 0 -141.311 0.144 0.000 0.000 0.200
N1 C2 #10 C1 #9 H1 43 20 20 5 0 88.499 0.092 0.000 0.000 0.200
N1 C2 #10 C4 #12 H4 43 20 1 5 0 71.399 0.030 0.000 0.000 0.350
N1 C2 #10 C4 #12 H6 43 20 1 5 0 -168.750 0.029 0.000 0.000 0.350
N1 C2 #10 C4 #12 H7 43 20 1 5 0 -48.836 0.029 0.000 0.000 0.350
N1 C2 #10 C5 #13 H5 43 20 1 5 0 -74.830 0.050 0.000 0.000 0.350
N1 C2 #10 C5 #13 H8 43 20 1 5 0 166.863 0.040 0.000 0.000 0.350
N1 C2 #10 C5 #13 H9 43 20 1 5 0 46.630 0.041 0.000 0.000 0.350
C1 S1 #4 N1 #8 C2 20 18 43 20 4 -20.497 0.104 0.000 0.000 0.141
C1 S1 #4 N1 #8 C6 20 18 43 3 0 -160.673 0.082 0.000 0.000 0.350
C1 C2 #10 N1 #8 C6 20 20 43 3 0 164.999 0.044 0.000 0.000 0.297
C1 C2 #10 C4 #12 H4 20 20 1 5 0 171.029 0.020 0.000 0.000 0.361
C1 C2 #10 C4 #12 H6 20 20 1 5 0 -69.119 0.020 0.000 0.000 0.361
C1 C2 #10 C4 #12 H7 20 20 1 5 0 50.794 0.021 0.000 0.000 0.361
C1 C2 #10 C5 #13 H5 20 20 1 5 0 -178.656 0.000 0.000 0.000 0.361
C1 C2 #10 C5 #13 H8 20 20 1 5 0 63.037 0.002 0.000 0.000 0.361
C1 C2 #10 C5 #13 H9 20 20 1 5 0 -57.196 0.002 0.000 0.000 0.361
C2 N1 #8 C6 #14 C7 20 43 3 1 0 -178.783 0.002 0.000 4.500 0.000
C2 C1 #9 C3 #11 H2 20 20 1 5 0 53.075 0.012 0.000 0.000 0.361
C2 C1 #9 C3 #11 H3 20 20 1 5 0 -67.616 0.014 0.000 0.000 0.361
C2 C1 #9 C3 #11 H10 20 20 1 5 0 173.258 0.011 0.000 0.000 0.361
C3 C1 #9 C2 #10 C4 1 20 20 1 0 106.332 0.175 0.000 0.000 0.200
C3 C1 #9 C2 #10 C5 1 20 20 1 0 -23.306 0.134 0.000 0.000 0.200
C4 C2 #10 N1 #8 C6 1 20 43 3 0 -80.910 0.080 0.000 0.000 0.297
C4 C2 #10 C1 #9 H1 1 20 20 5 0 -23.858 0.306 0.067 0.081 0.347
C4 C2 #10 C5 #13 H5 1 20 1 5 0 51.387 0.017 0.000 0.000 0.350
C4 C2 #10 C5 #13 H8 1 20 1 5 0 -66.919 0.011 0.000 0.000 0.350
C4 C2 #10 C5 #13 H9 1 20 1 5 0 172.848 0.012 0.000 0.000 0.350
C5 C2 #10 N1 #8 C6 1 20 43 3 0 45.952 0.038 0.000 0.000 0.297
C5 C2 #10 C1 #9 H1 1 20 20 5 0 -153.496 0.162 0.067 0.081 0.347
C5 C2 #10 C4 #12 H4 1 20 1 5 0 -57.156 0.002 0.000 0.000 0.350
C5 C2 #10 C4 #12 H6 1 20 1 5 0 62.696 0.002 0.000 0.000 0.350
C5 C2 #10 C4 #12 H7 1 20 1 5 0 -177.391 0.002 0.000 0.000 0.350
H1 C1 #9 C3 #11 H2 5 20 1 5 0 -175.061 0.006 0.000 0.000 0.344
H1 C1 #9 C3 #11 H3 5 20 1 5 0 64.248 0.004 0.000 0.000 0.344
H1 C1 #9 C3 #11 H10 5 20 1 5 0 -54.878 0.006 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 13.3060
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-32.824 11.521 43.941 -32.420 -52.909 8.564
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S1 #4 CL1 #1 3.431 0.449 2.033 -1.583 -37.048 4.044 0.272
S1 #4 CL2 #2 3.707 -0.150 0.807 -0.957 -34.319 4.044 0.272
S1 #4 CL3 #3 5.121 -0.103 0.012 -0.115 -24.937 4.044 0.272
O1 #5 CL1 #1 3.616 -0.105 0.278 -0.383 11.228 3.845 0.128
O1 #5 CL2 #2 3.736 -0.125 0.185 -0.310 10.873 3.845 0.128
O1 #5 CL3 #3 2.896 1.893 3.504 -1.611 13.976 3.845 0.128
O1 #5 S1 #4 3.756 -0.130 0.143 -0.273 -49.944 3.784 0.130
O2 #6 CL1 #1 3.615 -0.097 0.336 -0.433 17.078 3.888 0.135
O2 #6 CL2 #2 3.239 0.358 1.241 -0.883 19.034 3.888 0.135
O3 #7 CL1 #1 3.187 0.506 1.485 -0.978 19.335 3.888 0.135
O3 #7 CL2 #2 4.539 -0.080 0.018 -0.097 13.641 3.888 0.135
O3 #7 O1 #5 4.001 -0.054 0.016 -0.070 30.370 3.559 0.076
N1 #8 CL1 #1 3.403 0.205 0.998 -0.793 14.253 3.995 0.139
N1 #8 CL2 #2 3.115 1.259 2.661 -1.402 15.549 3.995 0.139
N1 #8 CL3 #3 4.076 -0.137 0.108 -0.245 11.927 3.995 0.139
C1 #9 CL2 #2 4.879 -0.065 0.011 -0.076 -1.934 4.017 0.136
C1 #9 O1 #5 4.216 -0.047 0.014 -0.061 -4.392 3.747 0.067
C2 #10 CL1 #1 4.754 -0.075 0.015 -0.090 -6.154 4.017 0.136
C2 #10 CL2 #2 4.539 -0.094 0.028 -0.122 -6.443 4.017 0.136
C2 #10 O1 #5 2.864 0.800 1.559 -0.759 -14.955 3.747 0.067
C2 #10 O2 #6 3.445 -0.028 0.231 -0.260 -14.221 3.795 0.069
C2 #10 O3 #7 3.038 0.407 0.992 -0.586 -16.097 3.795 0.069
C3 #11 O2 #6 3.742 -0.069 0.083 -0.151 0.000 3.795 0.069
C3 #11 O3 #7 3.138 0.216 0.691 -0.474 0.000 3.795 0.069
C3 #11 N1 #8 3.554 -0.029 0.233 -0.262 0.000 3.914 0.070
C4 #12 S1 #4 3.602 -0.055 0.451 -0.506 0.000 3.968 0.135
C4 #12 O1 #5 3.321 0.005 0.297 -0.292 0.000 3.747 0.067
C4 #12 O2 #6 4.384 -0.043 0.010 -0.053 0.000 3.795 0.069
C4 #12 C3 #11 3.644 -0.045 0.180 -0.225 0.000 3.938 0.068
C5 #13 S1 #4 3.218 0.624 1.673 -1.049 0.000 3.968 0.135
C5 #13 O1 #5 2.933 0.565 1.217 -0.652 0.000 3.747 0.067
C5 #13 O3 #7 3.254 0.081 0.456 -0.376 0.000 3.795 0.069
C5 #13 C3 #11 3.057 0.652 1.352 -0.700 0.000 3.938 0.068
C6 #14 O2 #6 3.481 -0.031 0.220 -0.252 -34.170 3.823 0.068
C6 #14 O3 #7 3.195 0.168 0.606 -0.438 -37.181 3.823 0.068
C6 #14 C1 #9 3.587 -0.025 0.234 -0.259 5.053 3.961 0.068
C6 #14 C4 #12 3.305 0.174 0.614 -0.440 0.000 3.961 0.068
C6 #14 C5 #13 3.110 0.548 1.198 -0.650 0.000 3.961 0.068
C7 #15 S1 #4 3.372 0.211 0.986 -0.776 90.720 3.968 0.135
C7 #15 O2 #6 3.568 -0.056 0.150 -0.207 -55.545 3.795 0.069
C7 #15 O3 #7 3.720 -0.068 0.089 -0.157 -53.300 3.795 0.069
C7 #15 C2 #10 3.986 -0.067 0.058 -0.125 17.635 3.938 0.068
H1 #16 O2 #6 2.721 0.172 0.448 -0.276 0.000 3.368 0.034
H1 #16 O3 #7 3.567 -0.031 0.016 -0.047 0.000 3.368 0.034
H1 #16 N1 #8 2.700 0.403 0.761 -0.358 0.000 3.563 0.030
H1 #16 C4 #12 2.653 0.544 0.947 -0.403 0.000 3.599 0.028
H1 #16 C5 #13 3.541 -0.028 0.035 -0.062 0.000 3.599 0.028
H2 #17 S1 #4 3.005 0.180 0.559 -0.379 0.000 3.643 0.054
H2 #17 O3 #7 2.808 0.089 0.314 -0.225 0.000 3.368 0.034
H2 #17 N1 #8 3.757 -0.027 0.015 -0.042 0.000 3.563 0.030
H2 #17 C2 #10 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H2 #17 C5 #13 2.796 0.267 0.555 -0.288 0.000 3.599 0.028
H2 #17 H1 #16 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H4 #18 O1 #5 2.846 0.026 0.208 -0.182 0.000 3.280 0.036
H4 #18 N1 #8 2.846 0.181 0.436 -0.255 0.000 3.563 0.030
H4 #18 C1 #9 3.532 -0.028 0.036 -0.064 0.000 3.599 0.028
H4 #18 C5 #13 2.772 0.304 0.609 -0.305 0.000 3.599 0.028
H4 #18 C6 #14 3.183 0.011 0.141 -0.130 0.000 3.633 0.027
H5 #19 S1 #4 3.996 -0.043 0.016 -0.059 0.000 3.643 0.054
H5 #19 O1 #5 2.449 0.598 1.078 -0.480 0.000 3.280 0.036
H5 #19 N1 #8 2.958 0.086 0.285 -0.199 0.000 3.563 0.030
H5 #19 C1 #9 3.580 -0.028 0.030 -0.058 0.000 3.599 0.028
H5 #19 C4 #12 2.738 0.361 0.692 -0.330 0.000 3.599 0.028
H5 #19 C6 #14 3.055 0.058 0.227 -0.169 0.000 3.633 0.027
H5 #19 H4 #18 2.529 0.032 0.155 -0.123 0.000 2.970 0.022
H6 #20 N1 #8 3.436 -0.028 0.047 -0.075 0.000 3.563 0.030
H6 #20 C1 #9 2.901 0.146 0.374 -0.228 0.000 3.599 0.028
H6 #20 C3 #11 3.566 -0.028 0.032 -0.060 0.000 3.599 0.028
H6 #20 C5 #13 2.806 0.254 0.536 -0.282 0.000 3.599 0.028
H6 #20 H1 #16 2.919 -0.021 0.027 -0.048 0.000 2.970 0.022
H6 #20 H5 #19 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H7 #21 S1 #4 3.683 -0.054 0.047 -0.101 0.000 3.643 0.054
H7 #21 N1 #8 2.676 0.455 0.835 -0.380 0.000 3.563 0.030
H7 #21 C1 #9 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H7 #21 C5 #13 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028
H7 #21 C6 #14 3.560 -0.027 0.036 -0.063 0.000 3.633 0.027
H7 #21 H1 #16 2.432 0.083 0.242 -0.158 0.000 2.970 0.022
H8 #22 S1 #4 3.929 -0.046 0.020 -0.066 0.000 3.643 0.054
H8 #22 N1 #8 3.479 -0.029 0.040 -0.069 0.000 3.563 0.030
H8 #22 C1 #9 2.916 0.133 0.354 -0.220 0.000 3.599 0.028
H8 #22 C3 #11 2.875 0.171 0.412 -0.241 0.000 3.599 0.028
H8 #22 C4 #12 2.837 0.213 0.476 -0.263 0.000 3.599 0.028
H8 #22 H2 #17 2.600 0.009 0.112 -0.103 0.000 2.970 0.022
H8 #22 H6 #20 2.674 -0.006 0.080 -0.086 0.000 2.970 0.022
H9 #23 S1 #4 3.030 0.150 0.509 -0.359 0.000 3.643 0.054
H9 #23 O1 #5 3.163 -0.034 0.057 -0.092 0.000 3.280 0.036
H9 #23 O3 #7 2.591 0.378 0.755 -0.377 0.000 3.368 0.034
H9 #23 N1 #8 2.765 0.288 0.596 -0.308 0.000 3.563 0.030
H9 #23 C1 #9 2.906 0.141 0.367 -0.225 0.000 3.599 0.028
H9 #23 C3 #11 3.128 0.019 0.159 -0.140 0.000 3.599 0.028
H9 #23 C4 #12 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H9 #23 C6 #14 3.196 0.008 0.134 -0.126 0.000 3.633 0.027
H9 #23 H2 #17 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
H3 #24 S1 #4 3.758 -0.052 0.036 -0.088 0.000 3.643 0.054
H3 #24 C2 #10 3.017 0.064 0.241 -0.177 0.000 3.599 0.028
H3 #24 C4 #12 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028
H3 #24 C5 #13 3.280 -0.013 0.090 -0.103 0.000 3.599 0.028
H3 #24 H1 #16 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H3 #24 H8 #22 2.767 -0.016 0.053 -0.069 0.000 2.970 0.022
H10 #25 S1 #4 3.121 0.066 0.362 -0.297 0.000 3.643 0.054
H10 #25 O3 #7 3.449 -0.034 0.025 -0.059 0.000 3.368 0.034
H10 #25 C2 #10 3.597 -0.028 0.028 -0.056 0.000 3.599 0.028
H10 #25 H1 #16 2.445 0.074 0.227 -0.153 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,3,3-TRIMETHYL-6-TRICHLOROMETHYL-1,4,5-OXATHIAZIN-4,4-DIOX 981051410
New Structure Name/Conformational Index: DIKGEJ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 5
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N CL1 #2 CL CL2 #3 CL CL3 #4 CL
O1 #5 OC=N O2 #6 O2S O3 #7 O2S N1 #8 N=C
C1 #9 CR C2 #10 C=N C3 #11 CR C4 #12 CR
C5 #13 CR C6 #14 CR C7 #15 CR H71 #16 HC
H51 #17 HC H61 #18 HC H52 #19 HC H53 #20 HC
H62 #21 HC H72 #22 HC H63 #23 HC H73 #24 HC
H4 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 CL1 #2 12 CL2 #3 12 CL3 #4 12
O1 #5 6 O2 #6 32 O3 #7 32 N1 #8 9
C1 #9 1 C2 #10 3 C3 #11 1 C4 #12 1
C5 #13 1 C6 #14 1 C7 #15 1 H71 #16 5
H51 #17 5 H61 #18 5 H52 #19 5 H53 #20 5
H62 #21 5 H72 #22 5 H63 #23 5 H73 #24 5
H4 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 CL3 #4 0.000
O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 N1 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H71 #16 0.000
H51 #17 0.000 H61 #18 0.000 H52 #19 0.000 H53 #20 0.000
H62 #21 0.000 H72 #22 0.000 H63 #23 0.000 H73 #24 0.000
H4 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.383 CL1 #2 -0.290 CL2 #3 -0.290 CL3 #4 -0.290
O1 #5 -0.430 O2 #6 -0.650 O3 #7 -0.650 N1 #8 -0.638
C1 #9 0.931 C2 #10 0.539 C3 #11 0.280 C4 #12 0.105
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H71 #16 0.000
H51 #17 0.000 H61 #18 0.000 H52 #19 0.000 H53 #20 0.000
H62 #21 0.000 H72 #22 0.000 H63 #23 0.000 H73 #24 0.000
H4 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -4.20761
Bond Stretching 1.90414
Angle Bending 11.73559
Out-of-Plane Bending 0.01949
Stretch-Bend 0.38166
Bond Torsion
Rotatable Bonds 1.68296
Ring Bonds 2.03581
Total Torsion 3.71877
Nonbonded
vdW Repulsion 45.67341
vdW Attraction -30.85057
Net vdW 14.82284
Electrostatic -36.79010
RMS gradient = 2.70E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O2 #6 18 32 0 1.448 1.450 -0.002 0.003 10.748
S1 #1 O3 #7 18 32 0 1.449 1.450 -0.001 0.000 10.748
S1 #1 N1 #8 18 9 0 1.601 1.626 -0.025 0.205 4.465
S1 #1 C4 #12 18 1 0 1.776 1.772 0.004 0.003 3.258
CL1 #2 C1 #9 12 1 0 1.781 1.773 0.008 0.014 2.974
CL2 #3 C1 #9 12 1 0 1.786 1.773 0.013 0.034 2.974
CL3 #4 C1 #9 12 1 0 1.785 1.773 0.012 0.032 2.974
O1 #5 C2 #10 6 3 0 1.361 1.355 0.006 0.017 5.801
O1 #5 C3 #11 6 1 0 1.447 1.418 0.029 0.280 5.047
N1 #8 C2 #10 9 3 0 1.287 1.290 -0.003 0.005 10.077
C1 #9 C2 #10 1 3 0 1.538 1.492 0.046 0.571 4.190
C3 #11 C4 #12 1 1 0 1.527 1.508 0.019 0.102 4.258
C3 #11 C6 #14 1 1 0 1.540 1.508 0.032 0.291 4.258
C3 #11 C7 #15 1 1 0 1.535 1.508 0.027 0.210 4.258
C4 #12 C5 #13 1 1 0 1.527 1.508 0.019 0.105 4.258
C4 #12 H4 #25 1 5 0 1.099 1.093 0.006 0.013 4.766
C5 #13 H51 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #13 H52 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #13 H53 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #14 H61 #18 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #14 H62 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #14 H63 #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #15 H71 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #15 H72 #22 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #15 H73 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.9041
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 120.010 120.924 -0.914 0.029 1.569
O2 S1 #1 N1 32 18 9 0 108.542 109.945 -1.403 0.069 1.583
O2 S1 #1 C4 32 18 1 0 108.306 107.066 1.240 0.048 1.446
O3 S1 #1 N1 32 18 9 0 107.867 109.945 -2.078 0.152 1.583
O3 S1 #1 C4 32 18 1 0 106.645 107.066 -0.421 0.006 1.446
N1 S1 #1 C4 9 18 1 0 104.396 99.465 4.931 0.740 1.438
C2 O1 #5 C3 3 6 1 0 122.025 108.055 13.970 3.564 0.923
S1 N1 #8 C2 18 9 3 0 124.065 114.743 9.322 2.146 1.205
CL1 C1 #9 CL2 12 1 12 0 109.061 110.422 -1.361 0.045 1.096
CL1 C1 #9 CL3 12 1 12 0 109.288 110.422 -1.134 0.031 1.096
CL1 C1 #9 C2 12 1 3 0 111.610 106.064 5.546 0.736 1.136
CL2 C1 #9 CL3 12 1 12 0 110.147 110.422 -0.275 0.002 1.096
CL2 C1 #9 C2 12 1 3 0 108.603 106.064 2.539 0.158 1.136
CL3 C1 #9 C2 12 1 3 0 108.121 106.064 2.057 0.104 1.136
O1 C2 #10 N1 6 3 9 0 125.264 119.478 5.786 0.898 1.275
O1 C2 #10 C1 6 3 1 0 111.816 109.716 2.100 0.099 1.043
N1 C2 #10 C1 9 3 1 0 122.897 119.788 3.109 0.203 0.978
O1 C3 #11 C4 6 1 1 0 109.128 108.133 0.995 0.021 0.992
O1 C3 #11 C6 6 1 1 0 104.424 108.133 -3.709 0.307 0.992
O1 C3 #11 C7 6 1 1 0 108.003 108.133 -0.130 0.000 0.992
C4 C3 #11 C6 1 1 1 0 110.061 109.608 0.453 0.004 0.851
C4 C3 #11 C7 1 1 1 0 116.685 109.608 7.077 0.888 0.851
C6 C3 #11 C7 1 1 1 0 107.824 109.608 -1.784 0.060 0.851
S1 C4 #12 C3 18 1 1 0 109.223 109.315 -0.092 0.000 1.093
S1 C4 #12 C5 18 1 1 0 110.485 109.315 1.170 0.033 1.093
S1 C4 #12 H4 18 1 5 0 104.171 106.855 -2.684 0.107 0.663
C3 C4 #12 C5 1 1 1 0 115.494 109.608 5.886 0.620 0.851
C3 C4 #12 H4 1 1 5 0 108.738 110.549 -1.811 0.046 0.636
C5 C4 #12 H4 1 1 5 0 108.102 110.549 -2.447 0.085 0.636
C4 C5 #13 H51 1 1 5 0 111.529 110.549 0.980 0.013 0.636
C4 C5 #13 H52 1 1 5 0 112.022 110.549 1.473 0.030 0.636
C4 C5 #13 H53 1 1 5 0 110.540 110.549 -0.009 0.000 0.636
H51 C5 #13 H52 5 1 5 0 108.297 108.836 -0.539 0.003 0.516
H51 C5 #13 H53 5 1 5 0 107.215 108.836 -1.621 0.030 0.516
H52 C5 #13 H53 5 1 5 0 107.010 108.836 -1.826 0.038 0.516
C3 C6 #14 H61 1 1 5 0 110.879 110.549 0.330 0.002 0.636
C3 C6 #14 H62 1 1 5 0 112.228 110.549 1.679 0.039 0.636
C3 C6 #14 H63 1 1 5 0 110.838 110.549 0.289 0.001 0.636
H61 C6 #14 H62 5 1 5 0 108.613 108.836 -0.223 0.001 0.516
H61 C6 #14 H63 5 1 5 0 106.032 108.836 -2.804 0.091 0.516
H62 C6 #14 H63 5 1 5 0 108.009 108.836 -0.827 0.008 0.516
C3 C7 #15 H71 1 1 5 0 112.389 110.549 1.840 0.047 0.636
C3 C7 #15 H72 1 1 5 0 110.310 110.549 -0.239 0.001 0.636
C3 C7 #15 H73 1 1 5 0 112.164 110.549 1.615 0.036 0.636
H71 C7 #15 H72 5 1 5 0 104.884 108.836 -3.952 0.182 0.516
H71 C7 #15 H73 5 1 5 0 109.004 108.836 0.168 0.000 0.516
H72 C7 #15 H73 5 1 5 0 107.740 108.836 -1.096 0.014 0.516
TOTAL ANGLE STRAIN ENERGY = 11.7356
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 120.010 -0.914 -0.002 0.002 0.404
O3 S1 #1 O2 32 18 32 0 120.010 -0.914 -0.001 0.001 0.404
O2 S1 #1 N1 32 18 9 0 108.542 -1.403 -0.002 0.002 0.300
N1 S1 #1 O2 9 18 32 0 108.542 -1.403 -0.025 0.026 0.300
O2 S1 #1 C4 32 18 1 0 108.306 1.240 -0.002 -0.002 0.390
C4 S1 #1 O2 1 18 32 0 108.306 1.240 0.004 -0.001 -0.091
O3 S1 #1 N1 32 18 9 0 107.867 -2.078 -0.001 0.001 0.300
N1 S1 #1 O3 9 18 32 0 107.867 -2.078 -0.025 0.039 0.300
O3 S1 #1 C4 32 18 1 0 106.645 -0.421 -0.001 0.000 0.390
C4 S1 #1 O3 1 18 32 0 106.645 -0.421 0.004 0.000 -0.091
N1 S1 #1 C4 9 18 1 0 104.396 4.931 -0.025 -0.092 0.300
C4 S1 #1 N1 1 18 9 0 104.396 4.931 0.004 0.013 0.300
C2 O1 #5 C3 3 6 1 0 122.025 13.970 0.006 0.057 0.252
C3 O1 #5 C2 1 6 3 0 122.025 13.970 0.029 -0.153 -0.153
S1 N1 #8 C2 18 9 3 0 124.065 9.322 -0.025 -0.289 0.500
C2 N1 #8 S1 3 9 18 0 124.065 9.322 -0.003 -0.018 0.300
CL1 C1 #9 CL2 12 1 12 0 109.061 -1.361 0.008 -0.014 0.508
CL2 C1 #9 CL1 12 1 12 0 109.061 -1.361 0.013 -0.022 0.508
CL1 C1 #9 CL3 12 1 12 0 109.288 -1.134 0.008 -0.012 0.508
CL3 C1 #9 CL1 12 1 12 0 109.288 -1.134 0.012 -0.018 0.508
CL1 C1 #9 C2 12 1 3 0 111.610 5.546 0.008 0.057 0.500
C2 C1 #9 CL1 3 1 12 0 111.610 5.546 0.046 0.190 0.300
CL2 C1 #9 CL3 12 1 12 0 110.147 -0.275 0.013 -0.004 0.508
CL3 C1 #9 CL2 12 1 12 0 110.147 -0.275 0.012 -0.004 0.508
CL2 C1 #9 C2 12 1 3 0 108.603 2.539 0.013 0.041 0.500
C2 C1 #9 CL2 3 1 12 0 108.603 2.539 0.046 0.087 0.300
CL3 C1 #9 C2 12 1 3 0 108.121 2.057 0.012 0.032 0.500
C2 C1 #9 CL3 3 1 12 0 108.121 2.057 0.046 0.071 0.300
O1 C2 #10 N1 6 3 9 0 125.264 5.786 0.006 0.028 0.300
N1 C2 #10 O1 9 3 6 0 125.264 5.786 -0.003 -0.011 0.300
O1 C2 #10 C1 6 3 1 0 111.816 2.100 0.006 0.025 0.732
C1 C2 #10 O1 1 3 6 0 111.816 2.100 0.046 0.081 0.338
N1 C2 #10 C1 9 3 1 0 122.897 3.109 -0.003 -0.006 0.300
C1 C2 #10 N1 1 3 9 0 122.897 3.109 0.046 0.107 0.300
O1 C3 #11 C4 6 1 1 0 109.128 0.995 0.029 0.030 0.417
C4 C3 #11 O1 1 1 6 0 109.128 0.995 0.019 0.008 0.173
O1 C3 #11 C6 6 1 1 0 104.424 -3.709 0.029 -0.111 0.417
C6 C3 #11 O1 1 1 6 0 104.424 -3.709 0.032 -0.051 0.173
O1 C3 #11 C7 6 1 1 0 108.003 -0.130 0.029 -0.004 0.417
C7 C3 #11 O1 1 1 6 0 108.003 -0.130 0.027 -0.002 0.173
C4 C3 #11 C6 1 1 1 0 110.061 0.453 0.019 0.004 0.206
C6 C3 #11 C4 1 1 1 0 110.061 0.453 0.032 0.007 0.206
C4 C3 #11 C7 1 1 1 0 116.685 7.077 0.019 0.068 0.206
C7 C3 #11 C4 1 1 1 0 116.685 7.077 0.027 0.099 0.206
C6 C3 #11 C7 1 1 1 0 107.824 -1.784 0.032 -0.029 0.206
C7 C3 #11 C6 1 1 1 0 107.824 -1.784 0.027 -0.025 0.206
S1 C4 #12 C3 18 1 1 0 109.223 -0.092 0.004 0.000 0.500
C3 C4 #12 S1 1 1 18 0 109.223 -0.092 0.019 -0.001 0.300
S1 C4 #12 C5 18 1 1 0 110.485 1.170 0.004 0.005 0.500
C5 C4 #12 S1 1 1 18 0 110.485 1.170 0.019 0.017 0.300
S1 C4 #12 H4 18 1 5 0 104.171 -2.684 0.004 -0.005 0.218
H4 C4 #12 S1 5 1 18 0 104.171 -2.684 0.006 -0.005 0.121
C3 C4 #12 C5 1 1 1 0 115.494 5.886 0.019 0.057 0.206
C5 C4 #12 C3 1 1 1 0 115.494 5.886 0.019 0.058 0.206
C3 C4 #12 H4 1 1 5 0 108.738 -1.811 0.019 -0.019 0.227
H4 C4 #12 C3 5 1 1 0 108.738 -1.811 0.006 -0.002 0.070
C5 C4 #12 H4 1 1 5 0 108.102 -2.447 0.019 -0.026 0.227
H4 C4 #12 C5 5 1 1 0 108.102 -2.447 0.006 -0.003 0.070
C4 C5 #13 H51 1 1 5 0 111.529 0.980 0.019 0.011 0.227
H51 C5 #13 C4 5 1 1 0 111.529 0.980 0.001 0.000 0.070
C4 C5 #13 H52 1 1 5 0 112.022 1.473 0.019 0.016 0.227
H52 C5 #13 C4 5 1 1 0 112.022 1.473 0.001 0.000 0.070
C4 C5 #13 H53 1 1 5 0 110.540 -0.009 0.019 0.000 0.227
H53 C5 #13 C4 5 1 1 0 110.540 -0.009 0.003 0.000 0.070
H51 C5 #13 H52 5 1 5 0 108.297 -0.539 0.001 0.000 0.115
H52 C5 #13 H51 5 1 5 0 108.297 -0.539 0.001 0.000 0.115
H51 C5 #13 H53 5 1 5 0 107.215 -1.621 0.001 0.000 0.115
H53 C5 #13 H51 5 1 5 0 107.215 -1.621 0.003 -0.001 0.115
H52 C5 #13 H53 5 1 5 0 107.010 -1.826 0.001 -0.001 0.115
H53 C5 #13 H52 5 1 5 0 107.010 -1.826 0.003 -0.001 0.115
C3 C6 #14 H61 1 1 5 0 110.879 0.330 0.032 0.006 0.227
H61 C6 #14 C3 5 1 1 0 110.879 0.330 0.003 0.000 0.070
C3 C6 #14 H62 1 1 5 0 112.228 1.679 0.032 0.030 0.227
H62 C6 #14 C3 5 1 1 0 112.228 1.679 0.001 0.000 0.070
C3 C6 #14 H63 1 1 5 0 110.838 0.289 0.032 0.005 0.227
H63 C6 #14 C3 5 1 1 0 110.838 0.289 0.004 0.000 0.070
H61 C6 #14 H62 5 1 5 0 108.613 -0.223 0.003 0.000 0.115
H62 C6 #14 H61 5 1 5 0 108.613 -0.223 0.001 0.000 0.115
H61 C6 #14 H63 5 1 5 0 106.032 -2.804 0.003 -0.003 0.115
H63 C6 #14 H61 5 1 5 0 106.032 -2.804 0.004 -0.003 0.115
H62 C6 #14 H63 5 1 5 0 108.009 -0.827 0.001 0.000 0.115
H63 C6 #14 H62 5 1 5 0 108.009 -0.827 0.004 -0.001 0.115
C3 C7 #15 H71 1 1 5 0 112.389 1.840 0.027 0.028 0.227
H71 C7 #15 C3 5 1 1 0 112.389 1.840 0.000 0.000 0.070
C3 C7 #15 H72 1 1 5 0 110.310 -0.239 0.027 -0.004 0.227
H72 C7 #15 C3 5 1 1 0 110.310 -0.239 0.004 0.000 0.070
C3 C7 #15 H73 1 1 5 0 112.164 1.615 0.027 0.025 0.227
H73 C7 #15 C3 5 1 1 0 112.164 1.615 0.001 0.000 0.070
H71 C7 #15 H72 5 1 5 0 104.884 -3.952 0.000 0.000 0.115
H72 C7 #15 H71 5 1 5 0 104.884 -3.952 0.004 -0.005 0.115
H71 C7 #15 H73 5 1 5 0 109.004 0.168 0.000 0.000 0.115
H73 C7 #15 H71 5 1 5 0 109.004 0.168 0.001 0.000 0.115
H72 C7 #15 H73 5 1 5 0 107.740 -1.096 0.004 -0.001 0.115
H73 C7 #15 H72 5 1 5 0 107.740 -1.096 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3817
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 N1 C1 #9 6 3 9 1 1.586 0.007 0.130
O1 C2 C1 N1 #8 6 3 1 9 -1.395 0.006 0.130
N1 C2 C1 O1 #5 9 3 1 6 1.542 0.007 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0195
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #8 C2 #10 O1 18 9 3 6 0 -0.237 0.000 0.000 16.000 0.000
S1 N1 #8 C2 #10 C1 18 9 3 1 0 177.874 0.022 0.000 16.000 0.000
S1 C4 #12 C3 #11 O1 18 1 1 6 0 -57.055 0.002 0.000 0.000 0.300
S1 C4 #12 C3 #11 C6 18 1 1 1 0 -171.093 0.016 0.000 0.000 0.300
S1 C4 #12 C3 #11 C7 18 1 1 1 0 65.658 0.007 0.000 0.000 0.300
S1 C4 #12 C5 #13 H51 18 1 1 5 0 174.259 0.007 0.000 0.000 0.300
S1 C4 #12 C5 #13 H52 18 1 1 5 0 -64.167 0.004 0.000 0.000 0.300
S1 C4 #12 C5 #13 H53 18 1 1 5 0 55.077 0.005 0.000 0.000 0.300
CL1 C1 #9 C2 #10 O1 12 1 3 6 0 -177.152 0.003 0.000 0.400 0.300
CL1 C1 #9 C2 #10 N1 12 1 3 9 0 4.509 0.298 0.000 0.400 0.300
CL2 C1 #9 C2 #10 O1 12 1 3 6 0 -56.889 0.283 0.000 0.400 0.300
CL2 C1 #9 C2 #10 N1 12 1 3 9 0 124.772 0.565 0.000 0.400 0.300
CL3 C1 #9 C2 #10 O1 12 1 3 6 0 62.619 0.317 0.000 0.400 0.300
CL3 C1 #9 C2 #10 N1 12 1 3 9 0 -115.720 0.621 0.000 0.400 0.300
O1 C3 #11 C4 #12 C5 6 1 1 1 0 177.713 0.004 -0.688 1.757 0.477
O1 C3 #11 C4 #12 H4 6 1 1 5 0 56.028 0.231 -0.654 1.072 0.279
O1 C3 #11 C6 #14 H61 6 1 1 5 0 -64.400 0.407 -0.654 1.072 0.279
O1 C3 #11 C6 #14 H62 6 1 1 5 0 173.937 0.017 -0.654 1.072 0.279
O1 C3 #11 C6 #14 H63 6 1 1 5 0 53.080 0.171 -0.654 1.072 0.279
O1 C3 #11 C7 #15 H71 6 1 1 5 0 55.818 0.226 -0.654 1.072 0.279
O1 C3 #11 C7 #15 H72 6 1 1 5 0 -60.842 0.331 -0.654 1.072 0.279
O1 C3 #11 C7 #15 H73 6 1 1 5 0 179.054 0.000 -0.654 1.072 0.279
O2 S1 #1 N1 #8 C2 32 18 9 3 0 100.542 0.000 0.000 0.000 0.000
O2 S1 #1 C4 #12 C3 32 18 1 1 0 -72.853 0.011 0.000 0.000 0.100
O2 S1 #1 C4 #12 C5 32 18 1 1 0 55.236 0.002 0.000 0.000 0.100
O2 S1 #1 C4 #12 H4 32 18 1 5 0 171.112 0.035 0.000 0.585 0.388
O3 S1 #1 N1 #8 C2 32 18 9 3 0 -127.976 0.000 0.000 0.000 0.000
O3 S1 #1 C4 #12 C3 32 18 1 1 0 156.698 0.033 0.000 0.000 0.100
O3 S1 #1 C4 #12 C5 32 18 1 1 0 -75.213 0.015 0.000 0.000 0.100
O3 S1 #1 C4 #12 H4 32 18 1 5 0 40.663 0.340 0.000 0.585 0.388
N1 S1 #1 C4 #12 C3 9 18 1 1 0 42.660 0.019 0.000 0.000 0.100
N1 S1 #1 C4 #12 C5 9 18 1 1 0 170.749 0.006 0.000 0.000 0.100
N1 S1 #1 C4 #12 H4 9 18 1 5 0 -73.375 0.012 0.000 0.000 0.100
N1 C2 #10 O1 #5 C3 9 3 6 1 0 -14.308 0.336 0.000 5.500 0.000
C1 C2 #10 O1 #5 C3 1 3 6 1 0 167.401 0.284 -1.244 5.482 0.365
C2 O1 #5 C3 #11 C4 3 6 1 1 0 45.188 -0.421 -0.547 0.000 0.320
C2 O1 #5 C3 #11 C6 3 6 1 1 0 162.839 0.048 -0.547 0.000 0.320
C2 O1 #5 C3 #11 C7 3 6 1 1 0 -82.583 -0.209 -0.547 0.000 0.320
C2 N1 #8 S1 #1 C4 3 9 18 1 0 -14.807 0.000 0.000 0.000 0.000
C3 C4 #12 C5 #13 H51 1 1 1 5 0 -61.162 -0.010 0.639 -0.630 0.264
C3 C4 #12 C5 #13 H52 1 1 1 5 0 60.412 0.001 0.639 -0.630 0.264
C3 C4 #12 C5 #13 H53 1 1 1 5 0 179.656 0.000 0.639 -0.630 0.264
C4 C3 #11 C6 #14 H61 1 1 1 5 0 52.608 0.126 0.639 -0.630 0.264
C4 C3 #11 C6 #14 H62 1 1 1 5 0 -69.054 -0.101 0.639 -0.630 0.264
C4 C3 #11 C6 #14 H63 1 1 1 5 0 170.089 0.003 0.639 -0.630 0.264
C4 C3 #11 C7 #15 H71 1 1 1 5 0 -67.478 -0.086 0.639 -0.630 0.264
C4 C3 #11 C7 #15 H72 1 1 1 5 0 175.863 0.001 0.639 -0.630 0.264
C4 C3 #11 C7 #15 H73 1 1 1 5 0 55.759 0.072 0.639 -0.630 0.264
C5 C4 #12 C3 #11 C6 1 1 1 1 0 63.675 0.624 0.103 0.681 0.332
C5 C4 #12 C3 #11 C7 1 1 1 1 0 -59.574 0.584 0.103 0.681 0.332
C6 C3 #11 C4 #12 H4 1 1 1 5 0 -58.011 0.036 0.639 -0.630 0.264
C6 C3 #11 C7 #15 H71 1 1 1 5 0 168.128 0.005 0.639 -0.630 0.264
C6 C3 #11 C7 #15 H72 1 1 1 5 0 51.469 0.146 0.639 -0.630 0.264
C6 C3 #11 C7 #15 H73 1 1 1 5 0 -68.636 -0.097 0.639 -0.630 0.264
C7 C3 #11 C4 #12 H4 1 1 1 5 0 178.741 0.000 0.639 -0.630 0.264
C7 C3 #11 C6 #14 H61 1 1 1 5 0 -179.103 0.000 0.639 -0.630 0.264
C7 C3 #11 C6 #14 H62 1 1 1 5 0 59.234 0.018 0.639 -0.630 0.264
C7 C3 #11 C6 #14 H63 1 1 1 5 0 -61.623 -0.016 0.639 -0.630 0.264
H51 C5 #13 C4 #12 H4 5 1 1 5 0 60.863 -0.846 0.284 -1.386 0.314
H52 C5 #13 C4 #12 H4 5 1 1 5 0 -177.562 -0.001 0.284 -1.386 0.314
H53 C5 #13 C4 #12 H4 5 1 1 5 0 -58.318 -0.786 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 3.7188
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-20.284 14.823 45.673 -30.851 -36.790 1.683
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL1 #2 S1 #1 4.529 -0.196 0.062 -0.258 -29.085 4.044 0.272
CL2 #3 S1 #1 5.081 -0.107 0.013 -0.121 -25.953 4.044 0.272
CL3 #4 S1 #1 4.991 -0.119 0.017 -0.136 -26.418 4.044 0.272
O1 #5 S1 #1 2.978 1.141 2.450 -1.309 -48.902 3.807 0.133
O1 #5 CL1 #2 3.976 -0.127 0.092 -0.219 7.714 3.866 0.132
O1 #5 CL2 #3 2.992 1.326 2.714 -1.388 10.209 3.866 0.132
O1 #5 CL3 #4 3.043 1.028 2.274 -1.246 10.042 3.866 0.132
O2 #6 O1 #5 3.718 -0.073 0.048 -0.121 24.629 3.590 0.076
O3 #7 O1 #5 4.073 -0.052 0.015 -0.066 22.510 3.590 0.076
N1 #8 CL1 #2 2.951 2.263 4.081 -1.818 15.354 3.952 0.137
N1 #8 CL2 #3 3.741 -0.118 0.275 -0.393 12.154 3.952 0.137
N1 #8 CL3 #4 3.666 -0.095 0.354 -0.449 12.402 3.952 0.137
C1 #9 S1 #1 3.996 -0.134 0.123 -0.257 79.249 3.968 0.135
C2 #10 O2 #6 3.362 0.020 0.335 -0.315 -25.573 3.823 0.068
C2 #10 O3 #7 3.537 -0.045 0.181 -0.227 -24.328 3.823 0.068
C3 #11 CL2 #3 4.215 -0.125 0.073 -0.198 -6.322 4.017 0.136
C3 #11 CL3 #4 4.435 -0.104 0.037 -0.142 -6.012 4.017 0.136
C3 #11 O2 #6 3.205 0.130 0.545 -0.415 -13.927 3.795 0.069
C3 #11 O3 #7 3.865 -0.068 0.055 -0.123 -11.579 3.795 0.069
C3 #11 N1 #8 2.891 1.125 2.036 -0.911 -15.128 3.867 0.069
C3 #11 C1 #9 3.775 -0.063 0.116 -0.179 16.975 3.938 0.068
C4 #12 C1 #9 4.364 -0.051 0.018 -0.069 7.369 3.938 0.068
C4 #12 C2 #10 2.861 1.680 2.790 -1.109 4.850 3.961 0.068
C5 #13 O1 #5 3.820 -0.067 0.057 -0.125 0.000 3.771 0.068
C5 #13 O2 #6 3.056 0.366 0.929 -0.563 0.000 3.795 0.069
C5 #13 O3 #7 3.223 0.111 0.510 -0.400 0.000 3.795 0.069
C5 #13 N1 #8 4.021 -0.065 0.042 -0.107 0.000 3.867 0.069
C5 #13 C2 #10 4.349 -0.053 0.020 -0.073 0.000 3.961 0.068
C6 #14 S1 #1 4.082 -0.130 0.094 -0.224 0.000 3.968 0.135
C6 #14 N1 #8 4.293 -0.052 0.018 -0.070 0.000 3.867 0.069
C6 #14 C2 #10 3.655 -0.043 0.186 -0.229 0.000 3.961 0.068
C6 #14 C5 #13 3.095 0.540 1.187 -0.647 0.000 3.938 0.068
C7 #15 S1 #1 3.262 0.479 1.441 -0.962 0.000 3.968 0.135
C7 #15 CL2 #3 4.268 -0.121 0.062 -0.183 0.000 4.017 0.136
C7 #15 O2 #6 3.066 0.345 0.896 -0.552 0.000 3.795 0.069
C7 #15 N1 #8 3.493 -0.022 0.246 -0.269 0.000 3.867 0.069
C7 #15 C1 #9 4.339 -0.053 0.019 -0.072 0.000 3.938 0.068
C7 #15 C2 #10 3.164 0.413 0.995 -0.582 0.000 3.961 0.068
C7 #15 C5 #13 3.181 0.339 0.880 -0.542 0.000 3.938 0.068
H71 #16 S1 #1 2.972 0.225 0.631 -0.407 0.000 3.643 0.054
H71 #16 CL2 #3 3.968 -0.046 0.022 -0.068 0.000 3.713 0.053
H71 #16 O1 #5 2.665 0.202 0.499 -0.297 0.000 3.325 0.035
H71 #16 O2 #6 2.482 0.670 1.166 -0.496 0.000 3.368 0.034
H71 #16 N1 #8 3.053 0.014 0.163 -0.149 0.000 3.489 0.031
H71 #16 C2 #10 2.936 0.137 0.356 -0.219 0.000 3.633 0.027
H71 #16 C4 #12 2.963 0.097 0.295 -0.199 0.000 3.599 0.028
H71 #16 C5 #13 3.655 -0.028 0.023 -0.051 0.000 3.599 0.028
H71 #16 C6 #14 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H51 #17 S1 #1 3.697 -0.054 0.045 -0.098 0.000 3.643 0.054
H51 #17 C3 #11 2.875 0.171 0.412 -0.241 0.000 3.599 0.028
H51 #17 C6 #14 2.801 0.260 0.546 -0.285 0.000 3.599 0.028
H51 #17 C7 #15 3.558 -0.028 0.033 -0.061 0.000 3.599 0.028
H61 #18 O1 #5 2.649 0.224 0.532 -0.308 0.000 3.325 0.035
H61 #18 C2 #10 3.844 -0.025 0.013 -0.038 0.000 3.633 0.027
H61 #18 C4 #12 2.710 0.415 0.767 -0.352 0.000 3.599 0.028
H61 #18 C5 #13 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028
H61 #18 C7 #15 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H61 #18 H51 #17 2.966 -0.022 0.022 -0.044 0.000 2.970 0.022
H52 #19 S1 #1 2.978 0.216 0.617 -0.401 0.000 3.643 0.054
H52 #19 O2 #6 2.770 0.121 0.366 -0.245 0.000 3.368 0.034
H52 #19 C3 #11 2.877 0.169 0.409 -0.240 0.000 3.599 0.028
H52 #19 C6 #14 3.526 -0.028 0.036 -0.064 0.000 3.599 0.028
H52 #19 C7 #15 2.907 0.141 0.365 -0.225 0.000 3.599 0.028
H53 #20 S1 #1 2.878 0.399 0.900 -0.501 0.000 3.643 0.054
H53 #20 O2 #6 3.297 -0.034 0.045 -0.079 0.000 3.368 0.034
H53 #20 O3 #7 2.877 0.046 0.238 -0.192 0.000 3.368 0.034
H53 #20 C3 #11 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028
H62 #21 O1 #5 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035
H62 #21 C4 #12 2.860 0.186 0.436 -0.249 0.000 3.599 0.028
H62 #21 C5 #13 2.867 0.179 0.425 -0.245 0.000 3.599 0.028
H62 #21 C7 #15 2.742 0.353 0.680 -0.327 0.000 3.599 0.028
H62 #21 H51 #17 2.299 0.216 0.442 -0.227 0.000 2.970 0.022
H72 #22 CL2 #3 3.952 -0.046 0.023 -0.070 0.000 3.713 0.053
H72 #22 O1 #5 2.675 0.190 0.480 -0.290 0.000 3.325 0.035
H72 #22 C2 #10 3.568 -0.027 0.035 -0.062 0.000 3.633 0.027
H72 #22 C4 #12 3.533 -0.028 0.035 -0.063 0.000 3.599 0.028
H72 #22 C6 #14 2.651 0.551 0.957 -0.406 0.000 3.599 0.028
H72 #22 H62 #21 2.964 -0.022 0.022 -0.044 0.000 2.970 0.022
H63 #23 O1 #5 2.556 0.391 0.780 -0.388 0.000 3.325 0.035
H63 #23 C2 #10 3.915 -0.023 0.010 -0.034 0.000 3.633 0.027
H63 #23 C4 #12 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028
H63 #23 C7 #15 2.742 0.353 0.679 -0.327 0.000 3.599 0.028
H63 #23 H72 #22 2.448 0.073 0.224 -0.152 0.000 2.970 0.022
H73 #24 S1 #1 3.665 -0.054 0.050 -0.104 0.000 3.643 0.054
H73 #24 O1 #5 3.382 -0.035 0.028 -0.063 0.000 3.325 0.035
H73 #24 O2 #6 3.242 -0.033 0.056 -0.088 0.000 3.368 0.034
H73 #24 C4 #12 2.875 0.171 0.412 -0.241 0.000 3.599 0.028
H73 #24 C5 #13 2.882 0.164 0.401 -0.237 0.000 3.599 0.028
H73 #24 C6 #14 2.818 0.236 0.510 -0.274 0.000 3.599 0.028
H73 #24 H52 #19 2.323 0.185 0.398 -0.212 0.000 2.970 0.022
H73 #24 H62 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H4 #25 O1 #5 2.627 0.258 0.583 -0.325 0.000 3.325 0.035
H4 #25 O2 #6 3.488 -0.033 0.022 -0.055 0.000 3.368 0.034
H4 #25 O3 #7 2.621 0.319 0.669 -0.350 0.000 3.368 0.034
H4 #25 N1 #8 2.926 0.070 0.266 -0.196 0.000 3.489 0.031
H4 #25 C2 #10 3.026 0.074 0.254 -0.180 0.000 3.633 0.027
H4 #25 C6 #14 2.716 0.402 0.749 -0.347 0.000 3.599 0.028
H4 #25 C7 #15 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H4 #25 H51 #17 2.499 0.045 0.178 -0.133 0.000 2.970 0.022
H4 #25 H61 #18 2.452 0.070 0.220 -0.150 0.000 2.970 0.022
H4 #25 H52 #19 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H4 #25 H53 #20 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
14-OXA-7,15,16-TRIAZATETRACYCLO(11.2.1.0-1,6-.0-8,13-)HEXAD 981051410
New Structure Name/Conformational Index: DIKWID
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 0 PI electrons
PI PAIR ON SP2-N 14
PI PAIR ON SP2-N 13
SUBRING 2 has 4 PI electrons
PI PAIR ON SP2-N 14
PI PAIR ON SP2-N 15
PI PAIR ON O OR S 16
SUBRING 3 has 6 PI electrons
SUBRING 4 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR C10 #10 CR C11 #11 CR C12 #12 CR
N1 #13 NR N2 #14 NR N3 #15 NR O1 #16 OR
O2 #17 -O- H12 #18 HC H22 #19 HC H13 #20 HC
H23 #21 HC H14 #22 HC H24 #23 HC H15 #24 HC
H25 #25 HC H6 #26 HC H7 #27 HC H18 #28 HC
H28 #29 HC H19 #30 HC H29 #31 HC H110 #32 HC
H210 #33 HC H111 #34 HC H211 #35 HC H1 #36 HNR
H3 #37 HNR H2 #38 HO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 C10 #10 1 C11 #11 1 C12 #12 1
N1 #13 8 N2 #14 8 N3 #15 8 O1 #16 6
O2 #17 6 H12 #18 5 H22 #19 5 H13 #20 5
H23 #21 5 H14 #22 5 H24 #23 5 H15 #24 5
H25 #25 5 H6 #26 5 H7 #27 5 H18 #28 5
H28 #29 5 H19 #30 5 H29 #31 5 H110 #32 5
H210 #33 5 H111 #34 5 H211 #35 5 H1 #36 23
H3 #37 23 H2 #38 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 O1 #16 0.000
O2 #17 0.000 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000
H23 #21 0.000 H14 #22 0.000 H24 #23 0.000 H15 #24 0.000
H25 #25 0.000 H6 #26 0.000 H7 #27 0.000 H18 #28 0.000
H28 #29 0.000 H19 #30 0.000 H29 #31 0.000 H110 #32 0.000
H210 #33 0.000 H111 #34 0.000 H211 #35 0.000 H1 #36 0.000
H3 #37 0.000 H2 #38 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.550 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.270 C7 #7 0.270 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.540
N1 #13 -0.900 N2 #14 -0.640 N3 #15 -0.730 O1 #16 -0.180
O2 #17 -0.300 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000
H23 #21 0.000 H14 #22 0.000 H24 #23 0.000 H15 #24 0.000
H25 #25 0.000 H6 #26 0.000 H7 #27 0.000 H18 #28 0.000
H28 #29 0.000 H19 #30 0.000 H29 #31 0.000 H110 #32 0.000
H210 #33 0.000 H111 #34 0.000 H211 #35 0.000 H1 #36 0.360
H3 #37 0.360 H2 #38 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 145.34405
Bond Stretching 7.95234
Angle Bending 10.79237
Out-of-Plane Bending 0.00000
Stretch-Bend -0.07435
Bond Torsion
Rotatable Bonds -1.35121
Ring Bonds -20.59864
Total Torsion -21.94986
Nonbonded
vdW Repulsion 76.28176
vdW Attraction -46.49297
Net vdW 29.78879
Electrostatic 118.83476
RMS gradient = 2.33E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 1 0 1.536 1.508 0.028 0.228 4.258
C1 #1 C6 #6 1 1 0 1.578 1.508 0.070 1.305 4.258
C1 #1 N2 #14 1 8 0 1.486 1.451 0.035 0.427 5.084
C1 #1 O1 #16 1 6 0 1.445 1.418 0.027 0.243 5.047
C2 #2 C3 #3 1 1 0 1.528 1.508 0.020 0.118 4.258
C2 #2 H12 #18 1 5 0 1.098 1.093 0.005 0.007 4.766
C2 #2 H22 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #3 C4 #4 1 1 0 1.523 1.508 0.015 0.067 4.258
C3 #3 H13 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #3 H23 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #4 C5 #5 1 1 0 1.525 1.508 0.017 0.081 4.258
C4 #4 H14 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #4 H24 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 C6 #6 1 1 0 1.538 1.508 0.030 0.254 4.258
C5 #5 H15 #24 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #5 H25 #25 1 5 0 1.098 1.093 0.005 0.009 4.766
C6 #6 N1 #13 1 8 0 1.493 1.451 0.042 0.603 5.084
C6 #6 H6 #26 1 5 0 1.099 1.093 0.006 0.012 4.766
C7 #7 C8 #8 1 1 0 1.539 1.508 0.031 0.274 4.258
C7 #7 C12 #12 1 1 0 1.592 1.508 0.084 1.849 4.258
C7 #7 N1 #13 1 8 0 1.494 1.451 0.043 0.617 5.084
C7 #7 H7 #27 1 5 0 1.100 1.093 0.007 0.014 4.766
C8 #8 C9 #9 1 1 0 1.525 1.508 0.017 0.088 4.258
C8 #8 H18 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
C8 #8 H28 #29 1 5 0 1.097 1.093 0.004 0.006 4.766
C9 #9 C10 #10 1 1 0 1.524 1.508 0.016 0.073 4.258
C9 #9 H19 #30 1 5 0 1.097 1.093 0.004 0.006 4.766
C9 #9 H29 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C10 #10 C11 #11 1 1 0 1.528 1.508 0.020 0.115 4.258
C10 #10 H110 #32 1 5 0 1.097 1.093 0.004 0.004 4.766
C10 #10 H210 #33 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #11 C12 #12 1 1 0 1.541 1.508 0.033 0.320 4.258
C11 #11 H111 #34 1 5 0 1.098 1.093 0.005 0.010 4.766
C11 #11 H211 #35 1 5 0 1.097 1.093 0.004 0.007 4.766
C12 #12 N2 #14 1 8 0 1.482 1.451 0.031 0.336 5.084
C12 #12 N3 #15 1 8 0 1.483 1.451 0.032 0.344 5.084
N1 #13 H1 #36 8 23 0 1.027 1.019 0.008 0.027 6.490
N2 #14 O2 #17 8 6 0 1.466 1.450 0.016 0.086 5.059
N3 #15 O1 #16 8 6 0 1.483 1.450 0.033 0.367 5.059
N3 #15 H3 #37 8 23 0 1.021 1.019 0.002 0.002 6.490
O2 #17 H2 #38 6 21 0 0.976 0.972 0.004 0.010 7.794
TOTAL BOND STRAIN ENERGY = 7.9523
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 1 1 0 111.039 109.608 1.431 0.038 0.851
C2 C1 #1 N2 1 1 8 0 112.819 108.290 4.529 0.338 0.777
C2 C1 #1 O1 1 1 6 0 110.400 108.133 2.267 0.110 0.992
C6 C1 #1 N2 1 1 8 0 108.801 108.290 0.511 0.004 0.777
C6 C1 #1 O1 1 1 6 0 106.852 108.133 -1.281 0.036 0.992
N2 C1 #1 O1 8 1 6 0 106.663 112.223 -5.560 0.938 1.333
C1 C2 #2 C3 1 1 1 0 112.558 109.608 2.950 0.159 0.851
C1 C2 #2 H12 1 1 5 0 109.831 110.549 -0.718 0.007 0.636
C1 C2 #2 H22 1 1 5 0 110.567 110.549 0.018 0.000 0.636
C3 C2 #2 H12 1 1 5 0 108.927 110.549 -1.622 0.037 0.636
C3 C2 #2 H22 1 1 5 0 107.372 110.549 -3.177 0.144 0.636
H12 C2 #2 H22 5 1 5 0 107.420 108.836 -1.416 0.023 0.516
C2 C3 #3 C4 1 1 1 0 111.586 109.608 1.978 0.072 0.851
C2 C3 #3 H13 1 1 5 0 109.758 110.549 -0.791 0.009 0.636
C2 C3 #3 H23 1 1 5 0 109.417 110.549 -1.132 0.018 0.636
C4 C3 #3 H13 1 1 5 0 109.653 110.549 -0.896 0.011 0.636
C4 C3 #3 H23 1 1 5 0 109.505 110.549 -1.044 0.015 0.636
H13 C3 #3 H23 5 1 5 0 106.802 108.836 -2.034 0.047 0.516
C3 C4 #4 C5 1 1 1 0 111.357 109.608 1.749 0.056 0.851
C3 C4 #4 H14 1 1 5 0 109.672 110.549 -0.877 0.011 0.636
C3 C4 #4 H24 1 1 5 0 109.573 110.549 -0.976 0.013 0.636
C5 C4 #4 H14 1 1 5 0 109.618 110.549 -0.931 0.012 0.636
C5 C4 #4 H24 1 1 5 0 109.565 110.549 -0.984 0.014 0.636
H14 C4 #4 H24 5 1 5 0 106.954 108.836 -1.882 0.041 0.516
C4 C5 #5 C6 1 1 1 0 111.749 109.608 2.141 0.084 0.851
C4 C5 #5 H15 1 1 5 0 109.035 110.549 -1.514 0.032 0.636
C4 C5 #5 H25 1 1 5 0 108.847 110.549 -1.702 0.041 0.636
C6 C5 #5 H15 1 1 5 0 109.936 110.549 -0.613 0.005 0.636
C6 C5 #5 H25 1 1 5 0 110.465 110.549 -0.084 0.000 0.636
H15 C5 #5 H25 5 1 5 0 106.663 108.836 -2.173 0.054 0.516
C1 C6 #6 C5 1 1 1 0 111.667 109.608 2.059 0.078 0.851
C1 C6 #6 N1 1 1 8 0 112.999 108.290 4.709 0.365 0.777
C1 C6 #6 H6 1 1 5 0 108.692 110.549 -1.857 0.049 0.636
C5 C6 #6 N1 1 1 8 0 107.336 108.290 -0.954 0.016 0.777
C5 C6 #6 H6 1 1 5 0 108.012 110.549 -2.537 0.091 0.636
N1 C6 #6 H6 8 1 5 0 107.959 110.297 -2.338 0.080 0.653
C8 C7 #7 C12 1 1 1 0 111.541 109.608 1.933 0.069 0.851
C8 C7 #7 N1 1 1 8 0 107.607 108.290 -0.683 0.008 0.777
C8 C7 #7 H7 1 1 5 0 107.874 110.549 -2.675 0.102 0.636
C12 C7 #7 N1 1 1 8 0 114.049 108.290 5.759 0.542 0.777
C12 C7 #7 H7 1 1 5 0 108.281 110.549 -2.268 0.073 0.636
N1 C7 #7 H7 8 1 5 0 107.242 110.297 -3.055 0.136 0.653
C7 C8 #8 C9 1 1 1 0 111.856 109.608 2.248 0.093 0.851
C7 C8 #8 H18 1 1 5 0 110.475 110.549 -0.074 0.000 0.636
C7 C8 #8 H28 1 1 5 0 109.915 110.549 -0.634 0.006 0.636
C9 C8 #8 H18 1 1 5 0 108.948 110.549 -1.601 0.036 0.636
C9 C8 #8 H28 1 1 5 0 108.877 110.549 -1.672 0.039 0.636
H18 C8 #8 H28 5 1 5 0 106.615 108.836 -2.221 0.057 0.516
C8 C9 #9 C10 1 1 1 0 111.735 109.608 2.127 0.083 0.851
C8 C9 #9 H19 1 1 5 0 109.446 110.549 -1.103 0.017 0.636
C8 C9 #9 H29 1 1 5 0 109.580 110.549 -0.969 0.013 0.636
C10 C9 #9 H19 1 1 5 0 109.511 110.549 -1.038 0.015 0.636
C10 C9 #9 H29 1 1 5 0 109.579 110.549 -0.970 0.013 0.636
H19 C9 #9 H29 5 1 5 0 106.867 108.836 -1.969 0.044 0.516
C9 C10 #10 C11 1 1 1 0 111.471 109.608 1.863 0.064 0.851
C9 C10 #10 H110 1 1 5 0 109.742 110.549 -0.807 0.009 0.636
C9 C10 #10 H210 1 1 5 0 109.384 110.549 -1.165 0.019 0.636
C11 C10 #10 H110 1 1 5 0 109.997 110.549 -0.552 0.004 0.636
C11 C10 #10 H210 1 1 5 0 109.389 110.549 -1.160 0.019 0.636
H110 C10 #10 H210 5 1 5 0 106.740 108.836 -2.096 0.050 0.516
C10 C11 #11 C12 1 1 1 0 112.837 109.608 3.229 0.190 0.851
C10 C11 #11 H111 1 1 5 0 108.702 110.549 -1.847 0.048 0.636
C10 C11 #11 H211 1 1 5 0 108.392 110.549 -2.157 0.066 0.636
C12 C11 #11 H111 1 1 5 0 109.366 110.549 -1.183 0.020 0.636
C12 C11 #11 H211 1 1 5 0 111.109 110.549 0.560 0.004 0.636
H111 C11 #11 H211 5 1 5 0 106.194 108.836 -2.642 0.080 0.516
C7 C12 #12 C11 1 1 1 0 109.392 109.608 -0.216 0.001 0.851
C7 C12 #12 N2 1 1 8 0 107.608 108.290 -0.682 0.008 0.777
C7 C12 #12 N3 1 1 8 0 110.879 108.290 2.589 0.112 0.777
C11 C12 #12 N2 1 1 8 0 112.622 108.290 4.332 0.310 0.777
C11 C12 #12 N3 1 1 8 0 111.971 108.290 3.681 0.225 0.777
N2 C12 #12 N3 8 1 8 0 104.213 110.856 -6.643 1.218 1.203
C6 N1 #13 C7 1 8 1 0 108.978 107.018 1.960 0.091 1.090
C6 N1 #13 H1 1 8 23 0 105.600 109.062 -3.462 0.205 0.763
C7 N1 #13 H1 1 8 23 0 104.606 109.062 -4.456 0.342 0.763
C1 N2 #14 C12 1 8 1 0 98.141 107.018 -8.877 2.000 1.090
C1 N2 #14 O2 1 8 6 0 107.337 102.829 4.508 0.560 1.297
C12 N2 #14 O2 1 8 6 0 107.009 102.829 4.180 0.482 1.297
C12 N3 #15 O1 1 8 6 0 103.757 102.829 0.928 0.024 1.297
C12 N3 #15 H3 1 8 23 0 106.326 109.062 -2.736 0.128 0.763
O1 N3 #15 H3 6 8 23 0 99.039 100.510 -1.471 0.041 0.861
C1 O1 #16 N3 1 6 8 0 106.039 105.422 0.617 0.014 1.629
N2 O2 #17 H2 8 6 21 0 101.253 99.409 1.844 0.061 0.832
TOTAL ANGLE STRAIN ENERGY = 10.7924
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 1 1 0 111.039 1.431 0.028 0.021 0.206
C6 C1 #1 C2 1 1 1 0 111.039 1.431 0.070 0.052 0.206
C2 C1 #1 N2 1 1 8 0 112.819 4.529 0.028 0.043 0.136
N2 C1 #1 C2 8 1 1 0 112.819 4.529 0.035 0.114 0.282
C2 C1 #1 O1 1 1 6 0 110.400 2.267 0.028 0.028 0.173
O1 C1 #1 C2 6 1 1 0 110.400 2.267 0.027 0.063 0.417
C6 C1 #1 N2 1 1 8 0 108.801 0.511 0.070 0.012 0.136
N2 C1 #1 C6 8 1 1 0 108.801 0.511 0.035 0.013 0.282
C6 C1 #1 O1 1 1 6 0 106.852 -1.281 0.070 -0.039 0.173
O1 C1 #1 C6 6 1 1 0 106.852 -1.281 0.027 -0.036 0.417
N2 C1 #1 O1 8 1 6 0 106.663 -5.560 0.035 -0.148 0.300
O1 C1 #1 N2 6 1 8 0 106.663 -5.560 0.027 -0.111 0.300
C1 C2 #2 C3 1 1 1 0 112.558 2.950 0.028 0.043 0.206
C3 C2 #2 C1 1 1 1 0 112.558 2.950 0.020 0.031 0.206
C1 C2 #2 H12 1 1 5 0 109.831 -0.718 0.028 -0.012 0.227
H12 C2 #2 C1 5 1 1 0 109.831 -0.718 0.005 -0.001 0.070
C1 C2 #2 H22 1 1 5 0 110.567 0.018 0.028 0.000 0.227
H22 C2 #2 C1 5 1 1 0 110.567 0.018 0.004 0.000 0.070
C3 C2 #2 H12 1 1 5 0 108.927 -1.622 0.020 -0.018 0.227
H12 C2 #2 C3 5 1 1 0 108.927 -1.622 0.005 -0.001 0.070
C3 C2 #2 H22 1 1 5 0 107.372 -3.177 0.020 -0.036 0.227
H22 C2 #2 C3 5 1 1 0 107.372 -3.177 0.004 -0.002 0.070
H12 C2 #2 H22 5 1 5 0 107.420 -1.416 0.005 -0.002 0.115
H22 C2 #2 H12 5 1 5 0 107.420 -1.416 0.004 -0.002 0.115
C2 C3 #3 C4 1 1 1 0 111.586 1.978 0.020 0.020 0.206
C4 C3 #3 C2 1 1 1 0 111.586 1.978 0.015 0.015 0.206
C2 C3 #3 H13 1 1 5 0 109.758 -0.791 0.020 -0.009 0.227
H13 C3 #3 C2 5 1 1 0 109.758 -0.791 0.004 -0.001 0.070
C2 C3 #3 H23 1 1 5 0 109.417 -1.132 0.020 -0.013 0.227
H23 C3 #3 C2 5 1 1 0 109.417 -1.132 0.003 -0.001 0.070
C4 C3 #3 H13 1 1 5 0 109.653 -0.896 0.015 -0.008 0.227
H13 C3 #3 C4 5 1 1 0 109.653 -0.896 0.004 -0.001 0.070
C4 C3 #3 H23 1 1 5 0 109.505 -1.044 0.015 -0.009 0.227
H23 C3 #3 C4 5 1 1 0 109.505 -1.044 0.003 -0.001 0.070
H13 C3 #3 H23 5 1 5 0 106.802 -2.034 0.004 -0.002 0.115
H23 C3 #3 H13 5 1 5 0 106.802 -2.034 0.003 -0.002 0.115
C3 C4 #4 C5 1 1 1 0 111.357 1.749 0.015 0.014 0.206
C5 C4 #4 C3 1 1 1 0 111.357 1.749 0.017 0.015 0.206
C3 C4 #4 H14 1 1 5 0 109.672 -0.877 0.015 -0.008 0.227
H14 C4 #4 C3 5 1 1 0 109.672 -0.877 0.004 -0.001 0.070
C3 C4 #4 H24 1 1 5 0 109.573 -0.976 0.015 -0.008 0.227
H24 C4 #4 C3 5 1 1 0 109.573 -0.976 0.003 -0.001 0.070
C5 C4 #4 H14 1 1 5 0 109.618 -0.931 0.017 -0.009 0.227
H14 C4 #4 C5 5 1 1 0 109.618 -0.931 0.004 -0.001 0.070
C5 C4 #4 H24 1 1 5 0 109.565 -0.984 0.017 -0.009 0.227
H24 C4 #4 C5 5 1 1 0 109.565 -0.984 0.003 -0.001 0.070
H14 C4 #4 H24 5 1 5 0 106.954 -1.882 0.004 -0.002 0.115
H24 C4 #4 H14 5 1 5 0 106.954 -1.882 0.003 -0.002 0.115
C4 C5 #5 C6 1 1 1 0 111.749 2.141 0.017 0.018 0.206
C6 C5 #5 C4 1 1 1 0 111.749 2.141 0.030 0.033 0.206
C4 C5 #5 H15 1 1 5 0 109.035 -1.514 0.017 -0.014 0.227
H15 C5 #5 C4 5 1 1 0 109.035 -1.514 0.004 -0.001 0.070
C4 C5 #5 H25 1 1 5 0 108.847 -1.702 0.017 -0.016 0.227
H25 C5 #5 C4 5 1 1 0 108.847 -1.702 0.005 -0.002 0.070
C6 C5 #5 H15 1 1 5 0 109.936 -0.613 0.030 -0.010 0.227
H15 C5 #5 C6 5 1 1 0 109.936 -0.613 0.004 0.000 0.070
C6 C5 #5 H25 1 1 5 0 110.465 -0.084 0.030 -0.001 0.227
H25 C5 #5 C6 5 1 1 0 110.465 -0.084 0.005 0.000 0.070
H15 C5 #5 H25 5 1 5 0 106.663 -2.173 0.004 -0.003 0.115
H25 C5 #5 H15 5 1 5 0 106.663 -2.173 0.005 -0.003 0.115
C1 C6 #6 C5 1 1 1 0 111.667 2.059 0.070 0.074 0.206
C5 C6 #6 C1 1 1 1 0 111.667 2.059 0.030 0.032 0.206
C1 C6 #6 N1 1 1 8 0 112.999 4.709 0.070 0.112 0.136
N1 C6 #6 C1 8 1 1 0 112.999 4.709 0.042 0.141 0.282
C1 C6 #6 H6 1 1 5 0 108.692 -1.857 0.070 -0.074 0.227
H6 C6 #6 C1 5 1 1 0 108.692 -1.857 0.006 -0.002 0.070
C5 C6 #6 N1 1 1 8 0 107.336 -0.954 0.030 -0.010 0.136
N1 C6 #6 C5 8 1 1 0 107.336 -0.954 0.042 -0.029 0.282
C5 C6 #6 H6 1 1 5 0 108.012 -2.537 0.030 -0.043 0.227
H6 C6 #6 C5 5 1 1 0 108.012 -2.537 0.006 -0.003 0.070
N1 C6 #6 H6 8 1 5 0 107.959 -2.338 0.042 -0.089 0.358
H6 C6 #6 N1 5 1 8 0 107.959 -2.338 0.006 -0.001 0.027
C8 C7 #7 C12 1 1 1 0 111.541 1.933 0.031 0.031 0.206
C12 C7 #7 C8 1 1 1 0 111.541 1.933 0.084 0.084 0.206
C8 C7 #7 N1 1 1 8 0 107.607 -0.683 0.031 -0.007 0.136
N1 C7 #7 C8 8 1 1 0 107.607 -0.683 0.043 -0.021 0.282
C8 C7 #7 H7 1 1 5 0 107.874 -2.675 0.031 -0.047 0.227
H7 C7 #7 C8 5 1 1 0 107.874 -2.675 0.007 -0.003 0.070
C12 C7 #7 N1 1 1 8 0 114.049 5.759 0.084 0.166 0.136
N1 C7 #7 C12 8 1 1 0 114.049 5.759 0.043 0.175 0.282
C12 C7 #7 H7 1 1 5 0 108.281 -2.268 0.084 -0.109 0.227
H7 C7 #7 C12 5 1 1 0 108.281 -2.268 0.007 -0.003 0.070
N1 C7 #7 H7 8 1 5 0 107.242 -3.055 0.043 -0.118 0.358
H7 C7 #7 N1 5 1 8 0 107.242 -3.055 0.007 -0.001 0.027
C7 C8 #8 C9 1 1 1 0 111.856 2.248 0.031 0.036 0.206
C9 C8 #8 C7 1 1 1 0 111.856 2.248 0.017 0.020 0.206
C7 C8 #8 H18 1 1 5 0 110.475 -0.074 0.031 -0.001 0.227
H18 C8 #8 C7 5 1 1 0 110.475 -0.074 0.005 0.000 0.070
C7 C8 #8 H28 1 1 5 0 109.915 -0.634 0.031 -0.011 0.227
H28 C8 #8 C7 5 1 1 0 109.915 -0.634 0.004 0.000 0.070
C9 C8 #8 H18 1 1 5 0 108.948 -1.601 0.017 -0.016 0.227
H18 C8 #8 C9 5 1 1 0 108.948 -1.601 0.005 -0.001 0.070
C9 C8 #8 H28 1 1 5 0 108.877 -1.672 0.017 -0.016 0.227
H28 C8 #8 C9 5 1 1 0 108.877 -1.672 0.004 -0.001 0.070
H18 C8 #8 H28 5 1 5 0 106.615 -2.221 0.005 -0.003 0.115
H28 C8 #8 H18 5 1 5 0 106.615 -2.221 0.004 -0.003 0.115
C8 C9 #9 C10 1 1 1 0 111.735 2.127 0.017 0.019 0.206
C10 C9 #9 C8 1 1 1 0 111.735 2.127 0.016 0.017 0.206
C8 C9 #9 H19 1 1 5 0 109.446 -1.103 0.017 -0.011 0.227
H19 C9 #9 C8 5 1 1 0 109.446 -1.103 0.004 -0.001 0.070
C8 C9 #9 H29 1 1 5 0 109.580 -0.969 0.017 -0.010 0.227
H29 C9 #9 C8 5 1 1 0 109.580 -0.969 0.003 -0.001 0.070
C10 C9 #9 H19 1 1 5 0 109.511 -1.038 0.016 -0.009 0.227
H19 C9 #9 C10 5 1 1 0 109.511 -1.038 0.004 -0.001 0.070
C10 C9 #9 H29 1 1 5 0 109.579 -0.970 0.016 -0.009 0.227
H29 C9 #9 C10 5 1 1 0 109.579 -0.970 0.003 -0.001 0.070
H19 C9 #9 H29 5 1 5 0 106.867 -1.969 0.004 -0.002 0.115
H29 C9 #9 H19 5 1 5 0 106.867 -1.969 0.003 -0.002 0.115
C9 C10 #10 C11 1 1 1 0 111.471 1.863 0.016 0.015 0.206
C11 C10 #10 C9 1 1 1 0 111.471 1.863 0.020 0.019 0.206
C9 C10 #10 H110 1 1 5 0 109.742 -0.807 0.016 -0.007 0.227
H110 C10 #10 C9 5 1 1 0 109.742 -0.807 0.004 -0.001 0.070
C9 C10 #10 H210 1 1 5 0 109.384 -1.165 0.016 -0.010 0.227
H210 C10 #10 C9 5 1 1 0 109.384 -1.165 0.003 -0.001 0.070
C11 C10 #10 H110 1 1 5 0 109.997 -0.552 0.020 -0.006 0.227
H110 C10 #10 C11 5 1 1 0 109.997 -0.552 0.004 0.000 0.070
C11 C10 #10 H210 1 1 5 0 109.389 -1.160 0.020 -0.013 0.227
H210 C10 #10 C11 5 1 1 0 109.389 -1.160 0.003 -0.001 0.070
H110 C10 #10 H210 5 1 5 0 106.740 -2.096 0.004 -0.002 0.115
H210 C10 #10 H110 5 1 5 0 106.740 -2.096 0.003 -0.002 0.115
C10 C11 #11 C12 1 1 1 0 112.837 3.229 0.020 0.033 0.206
C12 C11 #11 C10 1 1 1 0 112.837 3.229 0.033 0.056 0.206
C10 C11 #11 H111 1 1 5 0 108.702 -1.847 0.020 -0.021 0.227
H111 C11 #11 C10 5 1 1 0 108.702 -1.847 0.005 -0.002 0.070
C10 C11 #11 H211 1 1 5 0 108.392 -2.157 0.020 -0.024 0.227
H211 C11 #11 C10 5 1 1 0 108.392 -2.157 0.004 -0.002 0.070
C12 C11 #11 H111 1 1 5 0 109.366 -1.183 0.033 -0.023 0.227
H111 C11 #11 C12 5 1 1 0 109.366 -1.183 0.005 -0.001 0.070
C12 C11 #11 H211 1 1 5 0 111.109 0.560 0.033 0.011 0.227
H211 C11 #11 C12 5 1 1 0 111.109 0.560 0.004 0.000 0.070
H111 C11 #11 H211 5 1 5 0 106.194 -2.642 0.005 -0.004 0.115
H211 C11 #11 H111 5 1 5 0 106.194 -2.642 0.004 -0.003 0.115
C7 C12 #12 C11 1 1 1 0 109.392 -0.216 0.084 -0.009 0.206
C11 C12 #12 C7 1 1 1 0 109.392 -0.216 0.033 -0.004 0.206
C7 C12 #12 N2 1 1 8 0 107.608 -0.682 0.084 -0.020 0.136
N2 C12 #12 C7 8 1 1 0 107.608 -0.682 0.031 -0.015 0.282
C7 C12 #12 N3 1 1 8 0 110.879 2.589 0.084 0.075 0.136
N3 C12 #12 C7 8 1 1 0 110.879 2.589 0.032 0.058 0.282
C11 C12 #12 N2 1 1 8 0 112.622 4.332 0.033 0.049 0.136
N2 C12 #12 C11 8 1 1 0 112.622 4.332 0.031 0.096 0.282
C11 C12 #12 N3 1 1 8 0 111.971 3.681 0.033 0.042 0.136
N3 C12 #12 C11 8 1 1 0 111.971 3.681 0.032 0.082 0.282
N2 C12 #12 N3 8 1 8 0 104.213 -6.643 0.031 -0.157 0.300
N3 C12 #12 N2 8 1 8 0 104.213 -6.643 0.032 -0.158 0.300
C6 N1 #13 C7 1 8 1 0 108.978 1.960 0.042 0.065 0.312
C7 N1 #13 C6 1 8 1 0 108.978 1.960 0.043 0.066 0.312
C6 N1 #13 H1 1 8 23 0 105.600 -3.462 0.042 -0.114 0.309
H1 N1 #13 C6 23 8 1 0 105.600 -3.462 0.008 -0.009 0.135
C7 N1 #13 H1 1 8 23 0 104.606 -4.456 0.043 -0.148 0.309
H1 N1 #13 C7 23 8 1 0 104.606 -4.456 0.008 -0.012 0.135
C1 N2 #14 C12 1 8 1 0 98.141 -8.877 0.035 -0.246 0.312
C12 N2 #14 C1 1 8 1 0 98.141 -8.877 0.031 -0.218 0.312
C1 N2 #14 O2 1 8 6 0 107.337 4.508 0.035 0.085 0.212
O2 N2 #14 C1 6 8 1 0 107.337 4.508 0.016 0.063 0.354
C12 N2 #14 O2 1 8 6 0 107.009 4.180 0.031 0.070 0.212
O2 N2 #14 C12 6 8 1 0 107.009 4.180 0.016 0.058 0.354
C12 N3 #15 O1 1 8 6 0 103.757 0.928 0.032 0.016 0.212
O1 N3 #15 C12 6 8 1 0 103.757 0.928 0.033 0.027 0.354
C12 N3 #15 H3 1 8 23 0 106.326 -2.736 0.032 -0.067 0.309
H3 N3 #15 C12 23 8 1 0 106.326 -2.736 0.002 -0.002 0.135
O1 N3 #15 H3 6 8 23 0 99.039 -1.471 0.033 -0.051 0.418
H3 N3 #15 O1 23 8 6 0 99.039 -1.471 0.002 0.000 0.020
C1 O1 #16 N3 1 6 8 0 106.039 0.617 0.027 0.012 0.300
N3 O1 #16 C1 8 6 1 0 106.039 0.617 0.033 0.015 0.300
N2 O2 #17 H2 8 6 21 0 101.253 1.844 0.016 0.022 0.304
H2 O2 #17 N2 21 6 8 0 101.253 1.844 0.004 0.001 0.055
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0744
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C6 N1 C7 H1 #36 1 8 1 23 63.341 0.000 0.000
C6 N1 H1 C7 #7 1 8 23 1 -61.335 0.000 0.000
C7 N1 H1 C6 #6 1 8 23 1 60.849 0.000 0.000
C1 N2 C12 O2 #17 1 8 1 6 -63.212 0.000 0.000
C1 N2 O2 C12 #12 1 8 6 1 67.781 0.000 0.000
C12 N2 O2 C1 #1 1 8 6 1 -67.534 0.000 0.000
C12 N3 O1 H3 #37 1 8 6 23 -68.680 0.000 0.000
C12 N3 H3 O1 #16 1 8 23 6 70.538 0.000 0.000
O1 N3 H3 C12 #12 6 8 23 1 -66.380 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 1 1 1 1 0 55.232 0.546 0.103 0.681 0.332
C1 C2 #2 C3 #3 H13 1 1 1 5 0 -66.533 -0.076 0.639 -0.630 0.264
C1 C2 #2 C3 #3 H23 1 1 1 5 0 176.577 0.000 0.639 -0.630 0.264
C1 C6 #6 C5 #5 C4 1 1 1 1 0 -53.516 0.532 0.103 0.681 0.332
C1 C6 #6 C5 #5 H15 1 1 1 5 0 -174.729 0.001 0.639 -0.630 0.264
C1 C6 #6 C5 #5 H25 1 1 1 5 0 67.824 -0.089 0.639 -0.630 0.264
C1 C6 #6 N1 #13 C7 1 1 8 1 0 43.714 0.044 -0.439 0.786 0.272
C1 C6 #6 N1 #13 H1 1 1 8 23 0 -68.180 -0.003 -0.428 0.323 0.280
C1 N2 #14 C12 #12 C7 1 8 1 1 0 -72.806 0.462 -0.439 0.786 0.272
C1 N2 #14 C12 #12 C11 1 8 1 1 0 166.554 0.069 -0.439 0.786 0.272
C1 N2 #14 C12 #12 N3 1 8 1 8 5 44.976 0.044 0.000 0.000 0.297
C1 N2 #14 O2 #17 H2 1 8 6 21 0 128.391 -0.670 0.261 -0.330 -0.542
C1 O1 #16 N3 #15 C12 1 6 8 1 5 7.564 0.263 0.000 0.000 0.274
C1 O1 #16 N3 #15 H3 1 6 8 23 0 -101.826 -1.091 0.900 -1.100 -0.500
C2 C1 #1 C6 #6 C5 1 1 1 1 0 51.026 0.513 0.103 0.681 0.332
C2 C1 #1 C6 #6 N1 1 1 1 8 0 172.154 0.037 -1.420 -0.092 1.101
C2 C1 #1 C6 #6 H6 1 1 1 5 0 -68.030 -0.091 0.639 -0.630 0.264
C2 C1 #1 N2 #14 C12 1 1 8 1 0 -162.057 0.120 -0.439 0.786 0.272
C2 C1 #1 N2 #14 O2 1 1 8 6 0 -51.312 -0.211 -0.608 0.339 1.496
C2 C1 #1 O1 #16 N3 1 1 6 8 0 144.080 0.131 0.000 0.000 0.200
C2 C3 #3 C4 #4 C5 1 1 1 1 0 -56.761 0.559 0.103 0.681 0.332
C2 C3 #3 C4 #4 H14 1 1 1 5 0 64.748 -0.055 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H24 1 1 1 5 0 -178.137 0.000 0.639 -0.630 0.264
C3 C2 #2 C1 #1 C6 1 1 1 1 0 -51.928 0.520 0.103 0.681 0.332
C3 C2 #2 C1 #1 N2 1 1 1 8 0 -174.371 0.019 -1.420 -0.092 1.101
C3 C2 #2 C1 #1 O1 1 1 1 6 0 66.395 1.007 -0.688 1.757 0.477
C3 C4 #4 C5 #5 C6 1 1 1 1 0 56.398 0.555 0.103 0.681 0.332
C3 C4 #4 C5 #5 H15 1 1 1 5 0 178.132 0.000 0.639 -0.630 0.264
C3 C4 #4 C5 #5 H25 1 1 1 5 0 -65.873 -0.068 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H12 1 1 1 5 0 -66.827 -0.079 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H22 1 1 1 5 0 177.140 0.000 0.639 -0.630 0.264
C4 C5 #5 C6 #6 N1 1 1 1 8 0 -177.880 0.003 -1.420 -0.092 1.101
C4 C5 #5 C6 #6 H6 1 1 1 5 0 65.942 -0.069 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H13 1 1 1 5 0 65.064 -0.059 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H23 1 1 1 5 0 -178.055 0.000 0.639 -0.630 0.264
C5 C6 #6 C1 #1 N2 1 1 1 8 0 175.770 0.011 -1.420 -0.092 1.101
C5 C6 #6 C1 #1 O1 1 1 1 6 0 -69.420 1.103 -0.688 1.757 0.477
C5 C6 #6 N1 #13 C7 1 1 8 1 0 167.264 0.062 -0.439 0.786 0.272
C5 C6 #6 N1 #13 H1 1 1 8 23 0 55.371 -0.113 -0.428 0.323 0.280
C6 C1 #1 C2 #2 H12 1 1 1 5 0 69.619 -0.106 0.639 -0.630 0.264
C6 C1 #1 C2 #2 H22 1 1 1 5 0 -172.007 0.002 0.639 -0.630 0.264
C6 C1 #1 N2 #14 C12 1 1 8 1 0 74.254 0.485 -0.439 0.786 0.272
C6 C1 #1 N2 #14 O2 1 1 8 6 0 -175.001 0.027 -0.608 0.339 1.496
C6 C1 #1 O1 #16 N3 1 1 6 8 0 -95.066 0.126 0.000 0.000 0.200
C6 C5 #5 C4 #4 H14 1 1 1 5 0 -65.142 -0.060 0.639 -0.630 0.264
C6 C5 #5 C4 #4 H24 1 1 1 5 0 177.779 0.000 0.639 -0.630 0.264
C6 N1 #13 C7 #7 C8 1 8 1 1 0 -168.154 0.054 -0.439 0.786 0.272
C6 N1 #13 C7 #7 C12 1 8 1 1 0 -43.860 0.045 -0.439 0.786 0.272
C6 N1 #13 C7 #7 H7 1 8 1 5 0 76.018 -0.025 0.393 -0.385 0.562
C7 C8 #8 C9 #9 C10 1 1 1 1 0 -55.502 0.548 0.103 0.681 0.332
C7 C8 #8 C9 #9 H19 1 1 1 5 0 65.967 -0.069 0.639 -0.630 0.264
C7 C8 #8 C9 #9 H29 1 1 1 5 0 -177.150 0.000 0.639 -0.630 0.264
C7 C12 #12 C11 #11 C10 1 1 1 1 0 53.944 0.535 0.103 0.681 0.332
C7 C12 #12 C11 #11 H111 1 1 1 5 0 -67.173 -0.083 0.639 -0.630 0.264
C7 C12 #12 C11 #11 H211 1 1 1 5 0 175.918 0.001 0.639 -0.630 0.264
C7 C12 #12 N2 #14 O2 1 1 8 6 0 176.183 0.016 -0.608 0.339 1.496
C7 C12 #12 N3 #15 O1 1 1 8 6 0 81.920 0.426 -0.608 0.339 1.496
C7 C12 #12 N3 #15 H3 1 1 8 23 0 -174.178 0.009 -0.428 0.323 0.280
C7 N1 #13 C6 #6 H6 1 8 1 5 0 -76.523 -0.023 0.393 -0.385 0.562
C8 C7 #7 C12 #12 C11 1 1 1 1 0 -52.787 0.526 0.103 0.681 0.332
C8 C7 #7 C12 #12 N2 1 1 1 8 0 -175.440 0.013 -1.420 -0.092 1.101
C8 C7 #7 C12 #12 N3 1 1 1 8 0 71.184 -0.930 -1.420 -0.092 1.101
C8 C7 #7 N1 #13 H1 1 1 8 23 0 -55.604 -0.111 -0.428 0.323 0.280
C8 C9 #9 C10 #10 C11 1 1 1 1 0 55.728 0.550 0.103 0.681 0.332
C8 C9 #9 C10 #10 H110 1 1 1 5 0 -66.385 -0.074 0.639 -0.630 0.264
C8 C9 #9 C10 #10 H210 1 1 1 5 0 176.829 0.000 0.639 -0.630 0.264
C9 C8 #8 C7 #7 C12 1 1 1 1 0 54.239 0.538 0.103 0.681 0.332
C9 C8 #8 C7 #7 N1 1 1 1 8 0 -179.964 0.000 -1.420 -0.092 1.101
C9 C8 #8 C7 #7 H7 1 1 1 5 0 -64.554 -0.053 0.639 -0.630 0.264
C9 C10 #10 C11 #11 C12 1 1 1 1 0 -56.205 0.554 0.103 0.681 0.332
C9 C10 #10 C11 #11 H111 1 1 1 5 0 65.290 -0.062 0.639 -0.630 0.264
C9 C10 #10 C11 #11 H211 1 1 1 5 0 -179.697 0.000 0.639 -0.630 0.264
C10 C9 #9 C8 #8 H18 1 1 1 5 0 66.922 -0.080 0.639 -0.630 0.264
C10 C9 #9 C8 #8 H28 1 1 1 5 0 -177.172 0.000 0.639 -0.630 0.264
C10 C11 #11 C12 #12 N2 1 1 1 8 0 173.555 0.025 -1.420 -0.092 1.101
C10 C11 #11 C12 #12 N3 1 1 1 8 0 -69.384 -0.975 -1.420 -0.092 1.101
C11 C10 #10 C9 #9 H19 1 1 1 5 0 -65.705 -0.067 0.639 -0.630 0.264
C11 C10 #10 C9 #9 H29 1 1 1 5 0 177.375 0.000 0.639 -0.630 0.264
C11 C12 #12 C7 #7 N1 1 1 1 8 0 -174.946 0.016 -1.420 -0.092 1.101
C11 C12 #12 C7 #7 H7 1 1 1 5 0 65.762 -0.067 0.639 -0.630 0.264
C11 C12 #12 N2 #14 O2 1 1 8 6 0 55.543 -0.225 -0.608 0.339 1.496
C11 C12 #12 N3 #15 O1 1 1 8 6 0 -155.595 0.563 -0.608 0.339 1.496
C11 C12 #12 N3 #15 H3 1 1 8 23 0 -51.693 -0.135 -0.428 0.323 0.280
C12 C7 #7 C8 #8 H18 1 1 1 5 0 -67.310 -0.084 0.639 -0.630 0.264
C12 C7 #7 C8 #8 H28 1 1 1 5 0 175.309 0.001 0.639 -0.630 0.264
C12 C7 #7 N1 #13 H1 1 1 8 23 0 68.690 0.003 -0.428 0.323 0.280
C12 C11 #11 C10 #10 H110 1 1 1 5 0 65.760 -0.067 0.639 -0.630 0.264
C12 C11 #11 C10 #10 H210 1 1 1 5 0 -177.303 0.000 0.639 -0.630 0.264
C12 N2 #14 C1 #1 O1 1 8 1 6 5 -40.679 0.070 0.000 0.000 0.297
C12 N2 #14 O2 #17 H2 1 8 6 21 0 -127.095 -0.682 0.261 -0.330 -0.542
N1 C6 #6 C1 #1 N2 8 1 1 8 0 -63.103 1.429 1.055 0.834 0.000
N1 C6 #6 C1 #1 O1 8 1 1 6 0 51.707 0.014 0.000 0.000 0.300
N1 C6 #6 C5 #5 H15 8 1 1 5 0 60.908 -1.496 -0.744 -1.235 0.337
N1 C6 #6 C5 #5 H25 8 1 1 5 0 -56.540 -1.434 -0.744 -1.235 0.337
N1 C7 #7 C8 #8 H18 8 1 1 5 0 58.487 -1.464 -0.744 -1.235 0.337
N1 C7 #7 C8 #8 H28 8 1 1 5 0 -58.894 -1.469 -0.744 -1.235 0.337
N1 C7 #7 C12 #12 N2 8 1 1 8 0 62.402 1.427 1.055 0.834 0.000
N1 C7 #7 C12 #12 N3 8 1 1 8 0 -50.974 1.363 1.055 0.834 0.000
N2 C1 #1 C2 #2 H12 8 1 1 5 0 -52.825 -1.369 -0.744 -1.235 0.337
N2 C1 #1 C2 #2 H22 8 1 1 5 0 65.549 -1.542 -0.744 -1.235 0.337
N2 C1 #1 C6 #6 H6 8 1 1 5 0 56.713 -1.437 -0.744 -1.235 0.337
N2 C1 #1 O1 #16 N3 8 1 6 8 5 21.176 0.263 0.000 -0.200 0.400
N2 C12 #12 C7 #7 H7 8 1 1 5 0 -56.891 -1.439 -0.744 -1.235 0.337
N2 C12 #12 C11 #11 H111 8 1 1 5 0 52.438 -1.362 -0.744 -1.235 0.337
N2 C12 #12 C11 #11 H211 8 1 1 5 0 -64.471 -1.533 -0.744 -1.235 0.337
N2 C12 #12 N3 #15 O1 8 1 8 6 5 -33.586 0.121 0.000 0.000 0.297
N2 C12 #12 N3 #15 H3 8 1 8 23 0 70.316 -0.230 0.000 -0.300 0.500
N3 C12 #12 C7 #7 H7 8 1 1 5 0 -170.267 -0.019 -0.744 -1.235 0.337
N3 C12 #12 C11 #11 H111 8 1 1 5 0 169.499 -0.022 -0.744 -1.235 0.337
N3 C12 #12 C11 #11 H211 8 1 1 5 0 52.591 -1.365 -0.744 -1.235 0.337
N3 C12 #12 N2 #14 O2 8 1 8 6 0 -66.035 -0.238 0.000 -0.300 0.500
O1 C1 #1 C2 #2 H12 6 1 1 5 0 -172.059 0.029 -0.654 1.072 0.279
O1 C1 #1 C2 #2 H22 6 1 1 5 0 -53.685 0.183 -0.654 1.072 0.279
O1 C1 #1 C6 #6 H6 6 1 1 5 0 171.524 0.033 -0.654 1.072 0.279
O1 C1 #1 N2 #14 O2 6 1 8 6 0 70.066 -0.231 0.000 -0.300 0.500
H12 C2 #2 C3 #3 H13 5 1 1 5 0 171.408 -0.014 0.284 -1.386 0.314
H12 C2 #2 C3 #3 H23 5 1 1 5 0 54.518 -0.688 0.284 -1.386 0.314
H22 C2 #2 C3 #3 H13 5 1 1 5 0 55.375 -0.711 0.284 -1.386 0.314
H22 C2 #2 C3 #3 H23 5 1 1 5 0 -61.515 -0.861 0.284 -1.386 0.314
H13 C3 #3 C4 #4 H14 5 1 1 5 0 -173.427 -0.008 0.284 -1.386 0.314
H13 C3 #3 C4 #4 H24 5 1 1 5 0 -56.312 -0.736 0.284 -1.386 0.314
H23 C3 #3 C4 #4 H14 5 1 1 5 0 -56.547 -0.742 0.284 -1.386 0.314
H23 C3 #3 C4 #4 H24 5 1 1 5 0 60.569 -0.839 0.284 -1.386 0.314
H14 C4 #4 C5 #5 H15 5 1 1 5 0 56.592 -0.743 0.284 -1.386 0.314
H14 C4 #4 C5 #5 H25 5 1 1 5 0 172.586 -0.010 0.284 -1.386 0.314
H24 C4 #4 C5 #5 H15 5 1 1 5 0 -60.487 -0.838 0.284 -1.386 0.314
H24 C4 #4 C5 #5 H25 5 1 1 5 0 55.507 -0.715 0.284 -1.386 0.314
H15 C5 #5 C6 #6 H6 5 1 1 5 0 -55.270 -0.708 0.284 -1.386 0.314
H25 C5 #5 C6 #6 H6 5 1 1 5 0 -172.718 -0.010 0.284 -1.386 0.314
H6 C6 #6 N1 #13 H1 5 1 8 23 0 171.583 0.007 -0.152 -0.440 0.357
H7 C7 #7 C8 #8 H18 5 1 1 5 0 173.898 -0.007 0.284 -1.386 0.314
H7 C7 #7 C8 #8 H28 5 1 1 5 0 56.517 -0.741 0.284 -1.386 0.314
H7 C7 #7 N1 #13 H1 5 1 8 23 0 -171.431 0.007 -0.152 -0.440 0.357
H18 C8 #8 C9 #9 H19 5 1 1 5 0 -171.608 -0.013 0.284 -1.386 0.314
H18 C8 #8 C9 #9 H29 5 1 1 5 0 -54.725 -0.694 0.284 -1.386 0.314
H28 C8 #8 C9 #9 H19 5 1 1 5 0 -55.703 -0.720 0.284 -1.386 0.314
H28 C8 #8 C9 #9 H29 5 1 1 5 0 61.180 -0.853 0.284 -1.386 0.314
H19 C9 #9 C10 #10 H110 5 1 1 5 0 172.183 -0.011 0.284 -1.386 0.314
H19 C9 #9 C10 #10 H210 5 1 1 5 0 55.397 -0.712 0.284 -1.386 0.314
H29 C9 #9 C10 #10 H110 5 1 1 5 0 55.263 -0.708 0.284 -1.386 0.314
H29 C9 #9 C10 #10 H210 5 1 1 5 0 -61.523 -0.861 0.284 -1.386 0.314
H110 C10 #10 C11 #11 H111 5 1 1 5 0 -172.746 -0.010 0.284 -1.386 0.314
H110 C10 #10 C11 #11 H211 5 1 1 5 0 -57.732 -0.772 0.284 -1.386 0.314
H210 C10 #10 C11 #11 H111 5 1 1 5 0 -55.809 -0.723 0.284 -1.386 0.314
H210 C10 #10 C11 #11 H211 5 1 1 5 0 59.205 -0.808 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -21.9499
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
147.272 29.789 76.282 -46.493 118.835 -1.351
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.983 0.925 1.745 -0.820 0.000 3.938 0.068
C5 #5 C2 #2 2.966 1.000 1.850 -0.851 0.000 3.938 0.068
C6 #6 C3 #3 2.971 0.976 1.817 -0.841 0.000 3.938 0.068
C7 #7 C1 #1 2.807 1.964 3.174 -1.210 12.947 3.938 0.068
C7 #7 C2 #2 4.299 -0.055 0.022 -0.076 0.000 3.938 0.068
C7 #7 C5 #5 3.760 -0.062 0.122 -0.183 0.000 3.938 0.068
C8 #8 C1 #1 4.178 -0.060 0.032 -0.092 0.000 3.938 0.068
C8 #8 C6 #6 3.765 -0.062 0.120 -0.182 0.000 3.938 0.068
C10 #10 C7 #7 2.973 0.965 1.802 -0.836 0.000 3.938 0.068
C11 #11 C1 #1 3.672 -0.051 0.163 -0.214 0.000 3.938 0.068
C11 #11 C6 #6 4.316 -0.054 0.021 -0.074 0.000 3.938 0.068
C11 #11 C8 #8 2.961 1.019 1.877 -0.858 0.000 3.938 0.068
C12 #12 C2 #2 3.656 -0.048 0.173 -0.220 0.000 3.938 0.068
C12 #12 C5 #5 4.201 -0.059 0.029 -0.089 0.000 3.938 0.068
C12 #12 C6 #6 2.838 1.726 2.852 -1.126 12.572 3.938 0.068
C12 #12 C9 #9 2.998 0.861 1.654 -0.793 0.000 3.938 0.068
N1 #13 C2 #2 3.900 -0.069 0.092 -0.161 0.000 3.984 0.070
N1 #13 C3 #3 4.321 -0.058 0.024 -0.082 0.000 3.984 0.070
N1 #13 C4 #4 3.816 -0.064 0.121 -0.185 0.000 3.984 0.070
N1 #13 C9 #9 3.822 -0.065 0.118 -0.183 0.000 3.984 0.070
N1 #13 C10 #10 4.344 -0.056 0.023 -0.079 0.000 3.984 0.070
N1 #13 C11 #11 3.910 -0.069 0.089 -0.158 0.000 3.984 0.070
N2 #14 C3 #3 3.873 -0.068 0.100 -0.168 0.000 3.984 0.070
N2 #14 C4 #4 4.328 -0.057 0.024 -0.081 0.000 3.984 0.070
N2 #14 C5 #5 3.863 -0.067 0.103 -0.171 0.000 3.984 0.070
N2 #14 C8 #8 3.856 -0.067 0.106 -0.173 0.000 3.984 0.070
N2 #14 C9 #9 4.328 -0.057 0.024 -0.081 0.000 3.984 0.070
N2 #14 C10 #10 3.873 -0.068 0.100 -0.168 0.000 3.984 0.070
N2 #14 N1 #13 3.015 1.154 2.096 -0.942 46.802 4.028 0.072
N3 #15 C2 #2 3.625 -0.031 0.228 -0.259 0.000 3.984 0.070
N3 #15 C3 #3 4.467 -0.050 0.016 -0.066 0.000 3.984 0.070
N3 #15 C5 #5 4.122 -0.067 0.045 -0.112 0.000 3.984 0.070
N3 #15 C6 #6 3.168 0.461 1.079 -0.618 -15.255 3.984 0.070
N3 #15 C8 #8 3.147 0.514 1.159 -0.645 0.000 3.984 0.070
N3 #15 C9 #9 3.724 -0.053 0.164 -0.217 0.000 3.984 0.070
N3 #15 C10 #10 3.121 0.585 1.265 -0.680 0.000 3.984 0.070
N3 #15 N1 #13 2.975 1.370 2.396 -1.026 54.093 4.028 0.072
O1 #16 C3 #3 3.031 0.371 0.931 -0.560 0.000 3.771 0.068
O1 #16 C4 #4 3.612 -0.063 0.117 -0.180 0.000 3.771 0.068
O1 #16 C5 #5 3.023 0.388 0.958 -0.570 0.000 3.771 0.068
O1 #16 C7 #7 3.076 0.283 0.794 -0.511 -3.873 3.771 0.068
O1 #16 C8 #8 4.045 -0.058 0.027 -0.086 0.000 3.771 0.068
O1 #16 C11 #11 3.699 -0.067 0.087 -0.154 0.000 3.771 0.068
O1 #16 N1 #13 2.847 1.193 2.127 -0.934 13.929 3.827 0.069
O2 #17 C2 #2 2.798 1.213 2.150 -0.937 0.000 3.771 0.068
O2 #17 C3 #3 4.258 -0.047 0.014 -0.061 0.000 3.771 0.068
O2 #17 C6 #6 3.777 -0.068 0.067 -0.134 -5.271 3.771 0.068
O2 #17 C7 #7 3.773 -0.068 0.067 -0.135 -5.276 3.771 0.068
O2 #17 C10 #10 4.280 -0.046 0.013 -0.059 0.000 3.771 0.068
O2 #17 C11 #11 2.829 1.055 1.928 -0.874 0.000 3.771 0.068
O2 #17 N1 #13 4.381 -0.045 0.012 -0.057 20.235 3.827 0.069
O2 #17 N3 #15 2.751 1.805 2.966 -1.161 19.471 3.827 0.069
O2 #17 O1 #16 2.831 0.497 1.169 -0.672 4.668 3.558 0.076
H12 #18 C4 #4 2.811 0.246 0.525 -0.279 0.000 3.599 0.028
H12 #18 C5 #5 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028
H12 #18 C6 #6 2.881 0.165 0.403 -0.238 0.000 3.599 0.028
H12 #18 N2 #14 2.722 0.494 0.876 -0.382 0.000 3.667 0.028
H12 #18 O1 #16 3.389 -0.035 0.028 -0.062 0.000 3.325 0.035
H12 #18 O2 #17 3.049 -0.020 0.105 -0.124 0.000 3.325 0.035
H22 #19 C4 #4 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H22 #19 C6 #6 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028
H22 #19 N2 #14 2.830 0.292 0.589 -0.298 0.000 3.667 0.028
H22 #19 N3 #15 3.721 -0.027 0.023 -0.050 0.000 3.667 0.028
H22 #19 O1 #16 2.669 0.198 0.492 -0.294 0.000 3.325 0.035
H22 #19 O2 #17 2.517 0.486 0.915 -0.429 0.000 3.325 0.035
H13 #20 C1 #1 2.846 0.202 0.459 -0.257 0.000 3.599 0.028
H13 #20 C5 #5 2.799 0.263 0.549 -0.287 0.000 3.599 0.028
H13 #20 C6 #6 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H13 #20 O1 #16 2.769 0.095 0.327 -0.232 0.000 3.325 0.035
H13 #20 H12 #18 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H13 #20 H22 #19 2.427 0.087 0.247 -0.160 0.000 2.970 0.022
H23 #21 C1 #1 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H23 #21 C5 #5 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H23 #21 H12 #18 2.440 0.077 0.232 -0.155 0.000 2.970 0.022
H23 #21 H22 #19 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H14 #22 C1 #1 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028
H14 #22 C2 #2 2.803 0.257 0.541 -0.284 0.000 3.599 0.028
H14 #22 C6 #6 2.816 0.239 0.515 -0.275 0.000 3.599 0.028
H14 #22 H12 #18 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022
H14 #22 H13 #20 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H14 #22 H23 #21 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H24 #23 C2 #2 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H24 #23 C6 #6 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H24 #23 H13 #20 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H24 #23 H23 #21 2.485 0.052 0.189 -0.137 0.000 2.970 0.022
H15 #24 C1 #1 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028
H15 #24 C3 #3 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H15 #24 N1 #13 2.687 0.580 0.994 -0.414 0.000 3.667 0.028
H15 #24 H14 #22 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H15 #24 H24 #23 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H25 #25 C1 #1 2.888 0.158 0.392 -0.234 0.000 3.599 0.028
H25 #25 C2 #2 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028
H25 #25 C3 #3 2.795 0.269 0.558 -0.289 0.000 3.599 0.028
H25 #25 N1 #13 2.660 0.656 1.098 -0.442 0.000 3.667 0.028
H25 #25 N3 #15 3.881 -0.025 0.013 -0.038 0.000 3.667 0.028
H25 #25 O1 #16 2.775 0.090 0.318 -0.229 0.000 3.325 0.035
H25 #25 H13 #20 2.630 0.002 0.098 -0.095 0.000 2.970 0.022
H25 #25 H14 #22 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H25 #25 H24 #23 2.445 0.075 0.227 -0.153 0.000 2.970 0.022
H6 #26 C2 #2 2.860 0.187 0.436 -0.249 0.000 3.599 0.028
H6 #26 C3 #3 3.387 -0.023 0.060 -0.084 0.000 3.599 0.028
H6 #26 C4 #4 2.803 0.257 0.541 -0.284 0.000 3.599 0.028
H6 #26 C7 #7 2.788 0.278 0.572 -0.294 0.000 3.599 0.028
H6 #26 C12 #12 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028
H6 #26 N2 #14 2.694 0.561 0.968 -0.407 0.000 3.667 0.028
H6 #26 O1 #16 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H6 #26 H12 #18 2.740 -0.014 0.059 -0.073 0.000 2.970 0.022
H6 #26 H14 #22 2.639 0.001 0.094 -0.093 0.000 2.970 0.022
H6 #26 H15 #24 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H6 #26 H25 #25 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H7 #27 C1 #1 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028
H7 #27 C6 #6 2.774 0.300 0.603 -0.303 0.000 3.599 0.028
H7 #27 C9 #9 2.793 0.272 0.562 -0.291 0.000 3.599 0.028
H7 #27 C10 #10 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H7 #27 C11 #11 2.821 0.234 0.506 -0.273 0.000 3.599 0.028
H7 #27 N2 #14 2.677 0.607 1.032 -0.425 0.000 3.667 0.028
H7 #27 N3 #15 3.455 -0.023 0.059 -0.082 0.000 3.667 0.028
H7 #27 H6 #26 2.684 -0.007 0.076 -0.084 0.000 2.970 0.022
H18 #28 C10 #10 2.813 0.244 0.521 -0.278 0.000 3.599 0.028
H18 #28 C11 #11 3.393 -0.023 0.059 -0.083 0.000 3.599 0.028
H18 #28 C12 #12 2.892 0.154 0.386 -0.232 0.000 3.599 0.028
H18 #28 N1 #13 2.682 0.593 1.012 -0.419 0.000 3.667 0.028
H18 #28 N3 #15 2.896 0.205 0.462 -0.257 0.000 3.667 0.028
H18 #28 H7 #27 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H28 #29 C10 #10 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H28 #29 C12 #12 3.541 -0.028 0.034 -0.062 0.000 3.599 0.028
H28 #29 N1 #13 2.677 0.608 1.032 -0.425 0.000 3.667 0.028
H28 #29 H7 #27 2.456 0.068 0.216 -0.148 0.000 2.970 0.022
H19 #30 C7 #7 2.824 0.229 0.500 -0.271 0.000 3.599 0.028
H19 #30 C11 #11 2.807 0.251 0.533 -0.281 0.000 3.599 0.028
H19 #30 C12 #12 3.411 -0.024 0.055 -0.080 0.000 3.599 0.028
H19 #30 H7 #27 2.632 0.002 0.096 -0.095 0.000 2.970 0.022
H19 #30 H18 #28 3.053 -0.021 0.015 -0.036 0.000 2.970 0.022
H19 #30 H28 #29 2.445 0.074 0.227 -0.153 0.000 2.970 0.022
H29 #31 C7 #7 3.483 -0.027 0.043 -0.070 0.000 3.599 0.028
H29 #31 C11 #11 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028
H29 #31 H18 #28 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H29 #31 H28 #29 2.482 0.053 0.191 -0.138 0.000 2.970 0.022
H110 #32 C7 #7 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028
H110 #32 C8 #8 2.819 0.236 0.509 -0.274 0.000 3.599 0.028
H110 #32 C12 #12 2.852 0.196 0.450 -0.254 0.000 3.599 0.028
H110 #32 N3 #15 2.855 0.255 0.536 -0.281 0.000 3.667 0.028
H110 #32 H18 #28 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022
H110 #32 H19 #30 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H110 #32 H29 #31 2.456 0.068 0.216 -0.148 0.000 2.970 0.022
H210 #33 C8 #8 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H210 #33 C12 #12 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028
H210 #33 H19 #30 2.450 0.071 0.222 -0.151 0.000 2.970 0.022
H210 #33 H29 #31 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H111 #34 C7 #7 2.837 0.213 0.476 -0.263 0.000 3.599 0.028
H111 #34 C8 #8 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
H111 #34 C9 #9 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H111 #34 N2 #14 2.711 0.521 0.913 -0.392 0.000 3.667 0.028
H111 #34 N3 #15 3.438 -0.022 0.063 -0.084 0.000 3.667 0.028
H111 #34 O2 #17 3.101 -0.026 0.085 -0.111 0.000 3.325 0.035
H111 #34 H7 #27 2.656 -0.003 0.086 -0.089 0.000 2.970 0.022
H111 #34 H19 #30 2.631 0.002 0.097 -0.095 0.000 2.970 0.022
H111 #34 H110 #32 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H111 #34 H210 #33 2.445 0.075 0.227 -0.153 0.000 2.970 0.022
H211 #35 C7 #7 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028
H211 #35 C9 #9 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H211 #35 N2 #14 2.828 0.294 0.593 -0.299 0.000 3.667 0.028
H211 #35 N3 #15 2.727 0.483 0.860 -0.377 0.000 3.667 0.028
H211 #35 O2 #17 2.543 0.421 0.823 -0.401 0.000 3.325 0.035
H211 #35 H110 #32 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
H211 #35 H210 #33 2.462 0.064 0.211 -0.146 0.000 2.970 0.022
H1 #36 C1 #1 2.777 0.056 0.249 -0.194 17.442 3.276 0.033
H1 #36 C5 #5 2.539 0.326 0.671 -0.345 0.000 3.276 0.033
H1 #36 C8 #8 2.532 0.339 0.690 -0.351 0.000 3.276 0.033
H1 #36 C12 #12 2.796 0.045 0.230 -0.185 17.010 3.276 0.033
H1 #36 N3 #15 2.658 -0.017 0.017 -0.034 -32.225 2.657 0.017
H1 #36 O1 #16 2.527 -0.018 0.014 -0.032 -8.349 2.469 0.019
H1 #36 H15 #24 2.898 -0.020 0.013 -0.033 0.000 2.792 0.021
H1 #36 H25 #25 2.307 0.068 0.214 -0.146 0.000 2.792 0.021
H1 #36 H6 #26 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021
H1 #36 H7 #27 2.911 -0.020 0.012 -0.032 0.000 2.792 0.021
H1 #36 H18 #28 2.319 0.060 0.201 -0.141 0.000 2.792 0.021
H1 #36 H28 #29 2.872 -0.020 0.015 -0.035 0.000 2.792 0.021
H3 #37 C1 #1 2.773 0.058 0.254 -0.195 17.468 3.276 0.033
H3 #37 C7 #7 3.397 -0.031 0.021 -0.052 7.024 3.276 0.033
H3 #37 C10 #10 3.350 -0.032 0.025 -0.057 0.000 3.276 0.033
H3 #37 C11 #11 2.602 0.221 0.516 -0.294 0.000 3.276 0.033
H3 #37 N2 #14 2.575 -0.016 0.025 -0.041 -21.863 2.657 0.017
H3 #37 O2 #17 2.395 -0.018 0.028 -0.046 -14.667 2.469 0.019
H3 #37 H211 #35 2.387 0.027 0.144 -0.117 0.000 2.792 0.021
H2 #38 C1 #1 3.004 -0.018 0.098 -0.116 17.941 3.276 0.033
H2 #38 C2 #2 3.205 -0.033 0.044 -0.076 0.000 3.276 0.033
H2 #38 C11 #11 3.197 -0.032 0.045 -0.077 0.000 3.276 0.033
H2 #38 C12 #12 2.988 -0.016 0.104 -0.120 17.706 3.276 0.033
H2 #38 H22 #19 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021
H2 #38 H211 #35 2.911 -0.020 0.012 -0.032 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
6,6-DICHLORO-2-FORMYL-BICYCLO(3.2.0)HEPT-2-EN-7-ONE (AT -10 981051410
New Structure Name/Conformational Index: DIKYUR
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL O1 #3 O=CR O2 #4 O=CR
C1 #5 CR4R C2 #6 C=OR C3 #7 CR4R C4 #8 C=C
C5 #9 C=C C6 #10 CR C7 #11 CR4R C8 #12 C=OR
H3 #13 HC H5 #14 HC H61 #15 HC H62 #16 HC
H7 #17 HC H8 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 O1 #3 7 O2 #4 7
C1 #5 20 C2 #6 3 C3 #7 20 C4 #8 2
C5 #9 2 C6 #10 1 C7 #11 20 C8 #12 3
H3 #13 5 H5 #14 5 H61 #15 5 H62 #16 5
H7 #17 5 H8 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
H3 #13 0.000 H5 #14 0.000 H61 #15 0.000 H62 #16 0.000
H7 #17 0.000 H8 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.290 CL2 #2 -0.290 O1 #3 -0.570 O2 #4 -0.570
C1 #5 0.633 C2 #6 0.464 C3 #7 0.169 C4 #8 -0.102
C5 #9 -0.288 C6 #10 0.138 C7 #11 0.000 C8 #12 0.496
H3 #13 0.000 H5 #14 0.150 H61 #15 0.000 H62 #16 0.000
H7 #17 0.000 H8 #18 0.060
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 37.45469
Bond Stretching 2.95791
Angle Bending 11.60686
Out-of-Plane Bending 0.01463
Stretch-Bend -2.89908
Bond Torsion
Rotatable Bonds -0.74526
Ring Bonds 2.90468
Total Torsion 2.15942
Nonbonded
vdW Repulsion 20.13334
vdW Attraction -15.39552
Net vdW 4.73782
Electrostatic 18.87713
RMS gradient = 2.97E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #5 12 20 0 1.797 1.751 0.046 0.395 2.859
CL2 #2 C1 #5 12 20 0 1.811 1.751 0.060 0.653 2.859
O1 #3 C2 #6 7 3 0 1.215 1.222 -0.007 0.047 12.950
O2 #4 C8 #12 7 3 0 1.224 1.222 0.002 0.003 12.950
C1 #5 C2 #6 20 3 0 1.574 1.530 0.044 0.428 3.298
C1 #5 C7 #11 20 20 0 1.573 1.526 0.047 0.532 3.663
C2 #6 C3 #7 3 20 0 1.546 1.530 0.016 0.057 3.298
C3 #7 C4 #8 20 2 0 1.470 1.465 0.005 0.007 4.593
C3 #7 C7 #11 20 20 0 1.560 1.526 0.034 0.281 3.663
C3 #7 H3 #13 20 5 0 1.093 1.093 0.000 0.000 4.852
C4 #8 C5 #9 2 2 0 1.337 1.333 0.004 0.013 9.505
C4 #8 C8 #12 2 3 1 1.470 1.468 0.002 0.001 4.565
C5 #9 C6 #10 2 1 0 1.499 1.482 0.017 0.096 4.539
C5 #9 H5 #14 2 5 0 1.084 1.083 0.001 0.000 5.170
C6 #10 C7 #11 1 20 0 1.541 1.504 0.037 0.432 4.650
C6 #10 H61 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766
C6 #10 H62 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #11 H7 #17 20 5 0 1.098 1.093 0.005 0.010 4.852
C8 #12 H8 #18 3 5 0 1.103 1.101 0.002 0.001 4.650
TOTAL BOND STRAIN ENERGY = 2.9579
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 C1 #5 CL2 12 20 12 0 110.904 117.603 -6.699 1.050 1.020
CL1 C1 #5 C2 12 20 3 0 113.382 114.891 -1.509 0.049 0.969
CL1 C1 #5 C7 12 20 20 0 117.708 118.108 -0.400 0.003 0.866
CL2 C1 #5 C2 12 20 3 0 111.264 114.891 -3.627 0.287 0.969
CL2 C1 #5 C7 12 20 20 0 115.031 118.108 -3.077 0.184 0.866
C2 C1 #5 C7 3 20 20 4 86.361 88.961 -2.600 0.230 1.524
O1 C2 #6 C1 7 3 20 0 135.004 129.492 5.512 0.457 0.713
O1 C2 #6 C3 7 3 20 0 133.507 129.492 4.015 0.245 0.713
C1 C2 #6 C3 20 3 20 4 91.488 94.800 -3.312 0.368 1.495
C2 C3 #7 C4 3 20 2 0 113.231 111.060 2.171 0.100 0.982
C2 C3 #7 C7 3 20 20 4 87.822 88.961 -1.139 0.044 1.524
C2 C3 #7 H3 3 20 5 0 114.332 112.989 1.343 0.024 0.624
C4 C3 #7 C7 2 20 20 0 106.476 114.138 -7.662 1.262 0.931
C4 C3 #7 H3 2 20 5 0 116.030 113.035 2.995 0.115 0.596
C7 C3 #7 H3 20 20 5 0 115.481 113.940 1.541 0.029 0.564
C3 C4 #8 C5 20 2 2 0 111.090 117.784 -6.694 0.957 0.931
C3 C4 #8 C8 20 2 3 1 123.696 119.265 4.431 0.363 0.870
C5 C4 #8 C8 2 2 3 1 125.208 111.297 13.911 2.088 0.545
C4 C5 #9 C6 2 2 1 0 113.067 122.141 -9.074 1.290 0.672
C4 C5 #9 H5 2 2 5 0 124.791 121.004 3.787 0.164 0.535
C6 C5 #9 H5 1 2 5 0 122.133 120.108 2.025 0.040 0.446
C5 C6 #10 C7 2 1 20 0 104.650 107.448 -2.798 0.184 1.053
C5 C6 #10 H61 2 1 5 0 110.667 110.292 0.375 0.002 0.632
C5 C6 #10 H62 2 1 5 0 109.588 110.292 -0.704 0.007 0.632
C7 C6 #10 H61 20 1 5 0 113.210 111.000 2.210 0.074 0.706
C7 C6 #10 H62 20 1 5 0 110.394 111.000 -0.606 0.006 0.706
H61 C6 #10 H62 5 1 5 0 108.280 108.836 -0.556 0.004 0.516
C1 C7 #11 C3 20 20 20 4 91.014 90.294 0.720 0.013 1.149
C1 C7 #11 C6 20 20 1 0 122.483 113.313 9.170 0.866 0.502
C1 C7 #11 H7 20 20 5 0 113.259 113.940 -0.681 0.006 0.564
C3 C7 #11 C6 20 20 1 0 104.602 113.313 -8.711 0.886 0.502
C3 C7 #11 H7 20 20 5 0 113.703 113.940 -0.237 0.001 0.564
C6 C7 #11 H7 1 20 5 0 109.914 114.057 -4.143 0.161 0.417
O2 C8 #12 C4 7 3 2 1 121.505 122.623 -1.118 0.026 0.936
O2 C8 #12 H8 7 3 5 0 122.424 123.439 -1.015 0.015 0.670
C4 C8 #12 H8 2 3 5 1 116.056 115.350 0.706 0.010 0.901
TOTAL ANGLE STRAIN ENERGY = 11.6069
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 C1 #5 CL2 12 20 12 0 110.904 -6.699 0.046 -0.386 0.500
CL2 C1 #5 CL1 12 20 12 0 110.904 -6.699 0.060 -0.503 0.500
CL1 C1 #5 C2 12 20 3 0 113.382 -1.509 0.046 -0.087 0.500
C2 C1 #5 CL1 3 20 12 0 113.382 -1.509 0.044 -0.050 0.300
CL1 C1 #5 C7 12 20 20 0 117.708 -0.400 0.046 -0.014 0.310
CL2 C1 #5 C2 12 20 3 0 111.264 -3.627 0.060 -0.272 0.500
C2 C1 #5 CL2 3 20 12 0 111.264 -3.627 0.044 -0.121 0.300
CL2 C1 #5 C7 12 20 20 0 115.031 -3.077 0.060 -0.143 0.310
C2 C1 #5 C7 3 20 20 4 86.361 -2.600 0.044 -0.176 0.607
C7 C1 #5 C2 20 20 3 4 86.361 -2.600 0.047 -0.134 0.437
O1 C2 #6 C1 7 3 20 0 135.004 5.512 -0.007 -0.085 0.865
C1 C2 #6 O1 20 3 7 0 135.004 5.512 0.044 -0.111 -0.181
O1 C2 #6 C3 7 3 20 0 133.507 4.015 -0.007 -0.062 0.865
C3 C2 #6 O1 20 3 7 0 133.507 4.015 0.016 -0.029 -0.181
C1 C2 #6 C3 20 3 20 4 91.488 -3.312 0.044 -0.198 0.536
C3 C2 #6 C1 20 3 20 4 91.488 -3.312 0.016 -0.070 0.536
C2 C3 #7 C4 3 20 2 0 113.231 2.171 0.016 0.026 0.300
C4 C3 #7 C2 2 20 3 0 113.231 2.171 0.005 0.007 0.300
C2 C3 #7 C7 3 20 20 4 87.822 -1.139 0.016 -0.027 0.607
C7 C3 #7 C2 20 20 3 4 87.822 -1.139 0.034 -0.042 0.437
C2 C3 #7 H3 3 20 5 0 114.332 1.343 0.016 -0.003 -0.049
H3 C3 #7 C2 5 20 3 0 114.332 1.343 0.000 0.000 0.171
C4 C3 #7 C7 2 20 20 0 106.476 -7.662 0.005 -0.026 0.300
C7 C3 #7 C4 20 20 2 0 106.476 -7.662 0.034 -0.195 0.300
C4 C3 #7 H3 2 20 5 0 116.030 2.995 0.005 0.010 0.300
H3 C3 #7 C4 5 20 2 0 116.030 2.995 0.000 0.000 0.100
C7 C3 #7 H3 20 20 5 0 115.481 1.541 0.034 0.010 0.079
H3 C3 #7 C7 5 20 20 0 115.481 1.541 0.000 0.000 0.101
C3 C4 #8 C5 20 2 2 0 111.090 -6.694 0.005 -0.023 0.300
C5 C4 #8 C3 2 2 20 0 111.090 -6.694 0.004 -0.022 0.300
C3 C4 #8 C8 20 2 3 1 123.696 4.431 0.005 0.015 0.300
C8 C4 #8 C3 3 2 20 1 123.696 4.431 0.002 0.007 0.300
C5 C4 #8 C8 2 2 3 2 125.208 13.911 0.004 0.023 0.155
C8 C4 #8 C5 3 2 2 2 125.208 13.911 0.002 0.008 0.112
C4 C5 #9 C6 2 2 1 0 113.067 -9.074 0.004 -0.020 0.207
C6 C5 #9 C4 1 2 2 0 113.067 -9.074 0.017 -0.081 0.203
C4 C5 #9 H5 2 2 5 0 124.791 3.787 0.004 0.008 0.207
H5 C5 #9 C4 5 2 2 0 124.791 3.787 0.001 0.001 0.157
C6 C5 #9 H5 1 2 5 0 122.133 2.025 0.017 0.019 0.215
H5 C5 #9 C6 5 2 1 0 122.133 2.025 0.001 0.000 0.128
C5 C6 #10 C7 2 1 20 0 104.650 -2.798 0.017 -0.037 0.300
C7 C6 #10 C5 20 1 2 0 104.650 -2.798 0.037 -0.079 0.300
C5 C6 #10 H61 2 1 5 0 110.667 0.375 0.017 0.004 0.234
H61 C6 #10 C5 5 1 2 0 110.667 0.375 -0.001 0.000 0.088
C5 C6 #10 H62 2 1 5 0 109.588 -0.704 0.017 -0.007 0.234
H62 C6 #10 C5 5 1 2 0 109.588 -0.704 0.002 0.000 0.088
C7 C6 #10 H61 20 1 5 0 113.210 2.210 0.037 0.068 0.327
H61 C6 #10 C7 5 1 20 0 113.210 2.210 -0.001 0.000 0.069
C7 C6 #10 H62 20 1 5 0 110.394 -0.606 0.037 -0.019 0.327
H62 C6 #10 C7 5 1 20 0 110.394 -0.606 0.002 0.000 0.069
H61 C6 #10 H62 5 1 5 0 108.280 -0.556 -0.001 0.000 0.115
H62 C6 #10 H61 5 1 5 0 108.280 -0.556 0.002 0.000 0.115
C1 C7 #11 C3 20 20 20 4 91.014 0.720 0.047 0.024 0.283
C3 C7 #11 C1 20 20 20 4 91.014 0.720 0.034 0.017 0.283
C1 C7 #11 C6 20 20 1 0 122.483 9.170 0.047 0.004 0.004
C6 C7 #11 C1 1 20 20 0 122.483 9.170 0.037 0.154 0.179
C1 C7 #11 H7 20 20 5 0 113.259 -0.681 0.047 -0.006 0.079
H7 C7 #11 C1 5 20 20 0 113.259 -0.681 0.005 -0.001 0.101
C3 C7 #11 C6 20 20 1 0 104.602 -8.711 0.034 -0.003 0.004
C6 C7 #11 C3 1 20 20 0 104.602 -8.711 0.037 -0.146 0.179
C3 C7 #11 H7 20 20 5 0 113.703 -0.237 0.034 -0.002 0.079
H7 C7 #11 C3 5 20 20 0 113.703 -0.237 0.005 0.000 0.101
C6 C7 #11 H7 1 20 5 0 109.914 -4.143 0.037 -0.112 0.290
H7 C7 #11 C6 5 20 1 0 109.914 -4.143 0.005 -0.006 0.098
O2 C8 #12 C4 7 3 2 1 121.505 -1.118 0.002 -0.004 0.794
C4 C8 #12 O2 2 3 7 1 121.505 -1.118 0.002 -0.001 0.214
O2 C8 #12 H8 7 3 5 0 122.424 -1.015 0.002 -0.004 0.805
H8 C8 #12 O2 5 3 7 0 122.424 -1.015 0.002 0.000 0.032
C4 C8 #12 H8 2 3 5 1 116.056 0.706 0.002 0.001 0.407
H8 C8 #12 C4 5 3 2 1 116.056 0.706 0.002 0.000 0.159
TOTAL STRETCH-BEND STRAIN ENERGY = -2.8991
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C1 C3 #7 7 3 20 20 0.443 0.001 0.151
O1 C2 C3 C1 #5 7 3 20 20 -0.432 0.001 0.151
C1 C2 C3 O1 #3 20 3 20 7 0.314 0.000 0.151
C3 C4 C5 C8 #12 20 2 2 3 -0.672 0.000 0.026
C3 C4 C8 C5 #9 20 2 3 2 0.753 0.000 0.026
C5 C4 C8 C3 #7 2 2 3 20 -0.767 0.000 0.026
C4 C5 C6 H5 #14 2 2 1 5 -0.906 0.000 0.013
C4 C5 H5 C6 #10 2 2 5 1 1.015 0.000 0.013
C6 C5 H5 C4 #8 1 2 5 2 -0.984 0.000 0.013
O2 C8 C4 H8 #18 7 3 2 5 -1.251 0.004 0.113
O2 C8 H8 C4 #8 7 3 5 2 1.263 0.004 0.113
C4 C8 H8 O2 #4 2 3 5 7 -1.187 0.003 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0146
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #5 C2 #6 O1 12 20 3 7 0 -47.165 0.259 0.000 0.400 0.400
CL1 C1 #5 C2 #6 C3 12 20 3 20 0 132.391 -0.270 0.000 0.000 -0.300
CL1 C1 #5 C7 #11 C3 12 20 20 20 0 -128.139 0.314 0.077 0.202 0.183
CL1 C1 #5 C7 #11 C6 12 20 20 1 0 -20.069 0.150 0.000 0.000 0.200
CL1 C1 #5 C7 #11 H7 12 20 20 5 0 115.423 0.193 -0.072 -0.269 0.439
CL2 C1 #5 C2 #6 O1 12 20 3 7 0 78.665 0.473 0.000 0.400 0.400
CL2 C1 #5 C2 #6 C3 12 20 3 20 0 -101.779 -0.237 0.000 0.000 -0.300
CL2 C1 #5 C7 #11 C3 12 20 20 20 0 98.228 0.361 0.077 0.202 0.183
CL2 C1 #5 C7 #11 C6 12 20 20 1 0 -153.702 0.081 0.000 0.000 0.200
CL2 C1 #5 C7 #11 H7 12 20 20 5 0 -18.210 0.250 -0.072 -0.269 0.439
O1 C2 #6 C1 #5 C7 7 3 20 20 0 -165.857 0.000 0.000 0.000 0.000
O1 C2 #6 C3 #7 C4 7 3 20 2 0 58.757 0.293 0.000 0.400 0.400
O1 C2 #6 C3 #7 C7 7 3 20 20 0 165.767 0.000 0.000 0.000 0.000
O1 C2 #6 C3 #7 H3 7 3 20 5 0 -77.149 -0.025 0.000 0.000 -0.131
O2 C8 #12 C4 #8 C3 7 3 2 20 1 -6.886 0.036 0.000 2.500 0.000
O2 C8 #12 C4 #8 C5 7 3 2 2 1 172.192 0.038 0.362 1.978 0.000
C1 C2 #6 C3 #7 C4 20 3 20 2 0 -120.811 -0.300 0.000 0.000 -0.300
C1 C2 #6 C3 #7 C7 20 3 20 20 4 -13.801 -0.263 0.000 0.000 -0.300
C1 C2 #6 C3 #7 H3 20 3 20 5 0 103.283 0.070 0.000 0.000 0.085
C1 C7 #11 C3 #7 C2 20 20 20 3 4 13.810 0.000 0.000 0.000 0.000
C1 C7 #11 C3 #7 C4 20 20 20 2 0 127.411 0.193 0.000 0.000 0.200
C1 C7 #11 C3 #7 H3 20 20 20 5 0 -102.206 0.223 -0.057 0.000 0.307
C1 C7 #11 C6 #10 C5 20 20 1 2 0 -103.682 0.290 0.000 0.000 0.350
C1 C7 #11 C6 #10 H61 20 20 1 5 0 16.916 0.295 0.000 0.000 0.361
C1 C7 #11 C6 #10 H62 20 20 1 5 0 138.485 0.283 0.000 0.000 0.361
C2 C1 #5 C7 #11 C3 3 20 20 20 4 -13.571 0.000 0.000 0.000 0.000
C2 C1 #5 C7 #11 C6 3 20 20 1 0 94.499 0.123 0.000 0.000 0.200
C2 C1 #5 C7 #11 H7 3 20 20 5 0 -130.009 0.077 0.000 0.000 0.083
C2 C3 #7 C4 #8 C5 3 20 2 2 0 92.124 0.000 0.000 0.000 0.000
C2 C3 #7 C4 #8 C8 3 20 2 3 2 -88.684 0.000 0.000 0.000 0.000
C2 C3 #7 C7 #11 C6 3 20 20 1 0 -110.223 0.187 0.000 0.000 0.200
C2 C3 #7 C7 #11 H7 3 20 20 5 0 129.857 0.078 0.000 0.000 0.083
C3 C2 #6 C1 #5 C7 20 3 20 20 4 13.700 -0.263 0.000 0.000 -0.300
C3 C4 #8 C5 #9 C6 20 2 2 1 5 0.810 0.002 0.000 12.000 0.000
C3 C4 #8 C5 #9 H5 20 2 2 5 0 179.707 0.000 0.000 12.000 0.000
C3 C4 #8 C8 #12 H8 20 2 3 5 1 174.506 0.023 0.000 2.500 0.000
C3 C7 #11 C6 #10 C5 20 20 1 2 5 -2.873 0.348 0.000 0.000 0.350
C3 C7 #11 C6 #10 H61 20 20 1 5 0 117.725 0.360 0.000 0.000 0.361
C3 C7 #11 C6 #10 H62 20 20 1 5 0 -120.705 0.361 0.000 0.000 0.361
C4 C3 #7 C7 #11 C6 2 20 20 1 5 3.378 0.234 0.000 0.000 0.236
C4 C3 #7 C7 #11 H7 2 20 20 5 0 -116.542 0.198 0.000 0.000 0.200
C4 C5 #9 C6 #10 C7 2 2 1 20 5 1.430 -0.649 0.000 0.000 -0.650
C4 C5 #9 C6 #10 H61 2 2 1 5 0 -120.843 -0.715 0.501 -0.410 -0.535
C4 C5 #9 C6 #10 H62 2 2 1 5 0 119.812 -0.718 0.501 -0.410 -0.535
C5 C4 #8 C3 #7 C7 2 2 20 20 0 -2.685 0.000 0.000 0.000 0.000
C5 C4 #8 C3 #7 H3 2 2 20 5 0 -132.754 0.000 0.000 0.000 0.000
C5 C4 #8 C8 #12 H8 2 2 3 5 1 -6.416 -0.842 -0.295 2.024 -0.590
C5 C6 #10 C7 #11 H7 2 1 20 5 0 119.553 0.350 0.000 0.000 0.350
C6 C5 #9 C4 #8 C8 1 2 2 3 0 -178.368 0.010 0.000 12.000 0.000
C6 C7 #11 C3 #7 H3 1 20 20 5 0 133.760 0.356 0.067 0.081 0.347
C7 C3 #7 C4 #8 C8 20 20 2 3 2 176.508 0.000 0.000 0.000 0.000
C7 C6 #10 C5 #9 H5 20 1 2 5 0 -177.500 0.000 0.000 0.000 0.000
C8 C4 #8 C3 #7 H3 3 2 20 5 2 46.439 0.000 0.000 0.000 0.000
C8 C4 #8 C5 #9 H5 3 2 2 5 0 0.529 0.001 0.000 12.000 0.000
H3 C3 #7 C7 #11 H7 5 20 20 5 0 13.841 0.371 0.000 0.000 0.424
H5 C5 #9 C6 #10 H61 5 2 1 5 0 60.226 -0.563 -0.523 -0.228 0.208
H5 C5 #9 C6 #10 H62 5 2 1 5 0 -59.118 -0.564 -0.523 -0.228 0.208
H61 C6 #10 C7 #11 H7 5 1 20 5 0 -119.849 0.344 0.000 0.000 0.344
H62 C6 #10 C7 #11 H7 5 1 20 5 0 1.721 0.343 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 2.1594
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
22.870 4.738 20.133 -15.396 18.877 -0.745
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 CL1 #1 3.381 0.037 0.630 -0.593 11.998 3.845 0.128
O1 #3 CL2 #2 3.545 -0.080 0.356 -0.436 11.452 3.845 0.128
O2 #4 O1 #3 3.705 -0.068 0.036 -0.104 28.730 3.493 0.076
C2 #6 O2 #4 3.656 -0.063 0.099 -0.162 -23.699 3.776 0.066
C3 #7 CL1 #1 3.737 -0.098 0.338 -0.436 -3.224 4.017 0.136
C3 #7 CL2 #2 3.385 0.271 1.098 -0.828 -3.553 4.017 0.136
C3 #7 O2 #4 2.933 0.563 1.213 -0.651 -8.042 3.747 0.067
C4 #8 CL1 #1 4.424 -0.119 0.058 -0.177 2.187 4.142 0.136
C4 #8 CL2 #2 4.773 -0.086 0.021 -0.107 2.029 4.142 0.136
C4 #8 O1 #3 3.184 0.270 0.736 -0.467 4.460 3.916 0.061
C4 #8 C1 #5 3.342 0.248 0.731 -0.482 -4.722 4.075 0.067
C5 #9 CL1 #1 4.211 -0.134 0.110 -0.245 6.513 4.142 0.136
C5 #9 O1 #3 3.992 -0.060 0.047 -0.107 13.495 3.916 0.061
C5 #9 O2 #4 3.583 -0.032 0.185 -0.217 11.261 3.916 0.061
C5 #9 C1 #5 3.525 0.055 0.397 -0.342 -12.710 4.075 0.067
C5 #9 C2 #6 3.203 0.573 1.231 -0.658 -10.237 4.095 0.067
C6 #10 CL1 #1 3.288 0.529 1.528 -0.999 -2.991 4.017 0.136
C6 #10 CL2 #2 4.270 -0.120 0.062 -0.182 -2.310 4.017 0.136
C6 #10 O1 #3 4.162 -0.050 0.017 -0.067 -6.210 3.747 0.067
C6 #10 C2 #6 3.126 0.505 1.134 -0.629 5.028 3.961 0.068
C7 #11 O1 #3 3.356 -0.011 0.262 -0.273 0.000 3.747 0.067
C8 #12 O1 #3 3.683 -0.064 0.090 -0.154 -25.126 3.776 0.066
C8 #12 C2 #6 3.437 0.063 0.417 -0.354 16.424 3.984 0.068
C8 #12 C6 #10 3.787 -0.062 0.120 -0.182 4.445 3.961 0.068
C8 #12 C7 #11 3.850 -0.066 0.097 -0.163 0.000 3.961 0.068
H3 #13 CL2 #2 3.496 -0.043 0.112 -0.156 0.000 3.713 0.053
H3 #13 O1 #3 3.066 -0.028 0.085 -0.112 0.000 3.280 0.036
H3 #13 O2 #4 2.859 0.020 0.197 -0.177 0.000 3.280 0.036
H3 #13 C1 #5 2.888 0.158 0.393 -0.234 0.000 3.599 0.028
H3 #13 C5 #9 3.177 0.057 0.213 -0.156 0.000 3.793 0.025
H3 #13 C6 #10 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H3 #13 C8 #12 2.907 0.163 0.396 -0.233 0.000 3.633 0.027
H5 #14 C3 #7 3.359 -0.021 0.067 -0.088 1.852 3.599 0.028
H5 #14 C7 #11 3.447 -0.026 0.049 -0.074 0.000 3.599 0.028
H5 #14 C8 #12 2.820 0.264 0.548 -0.283 6.450 3.633 0.027
H61 #15 CL1 #1 2.756 0.936 1.659 -0.723 0.000 3.713 0.053
H61 #15 C1 #5 2.855 0.192 0.444 -0.252 0.000 3.599 0.028
H61 #15 C2 #6 3.423 -0.023 0.058 -0.081 0.000 3.633 0.027
H61 #15 C3 #7 3.207 -0.001 0.118 -0.119 0.000 3.599 0.028
H61 #15 C4 #8 3.106 0.095 0.274 -0.180 0.000 3.793 0.025
H61 #15 H5 #14 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022
H62 #16 CL1 #1 4.102 -0.040 0.014 -0.055 0.000 3.713 0.053
H62 #16 C1 #5 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028
H62 #16 C3 #7 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028
H62 #16 C4 #8 3.091 0.104 0.290 -0.186 0.000 3.793 0.025
H62 #16 H5 #14 2.627 0.003 0.099 -0.096 0.000 2.970 0.022
H7 #17 CL1 #1 3.606 -0.051 0.076 -0.127 0.000 3.713 0.053
H7 #17 CL2 #2 2.873 0.531 1.085 -0.554 0.000 3.713 0.053
H7 #17 C2 #6 3.027 0.073 0.253 -0.180 0.000 3.633 0.027
H7 #17 C4 #8 3.180 0.056 0.211 -0.155 0.000 3.793 0.025
H7 #17 C5 #9 3.149 0.071 0.236 -0.165 0.000 3.793 0.025
H7 #17 H3 #13 2.483 0.052 0.190 -0.138 0.000 2.970 0.022
H7 #17 H61 #15 2.934 -0.022 0.025 -0.047 0.000 2.970 0.022
H7 #17 H62 #16 2.297 0.219 0.447 -0.228 0.000 2.970 0.022
H8 #18 C3 #7 3.544 -0.028 0.034 -0.062 0.703 3.599 0.028
H8 #18 C5 #9 2.730 0.637 1.049 -0.412 -1.549 3.793 0.025
H8 #18 H5 #14 2.612 0.006 0.106 -0.099 1.123 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-((2,2-DIMETHYLPROPANOYL)OXY)-3-(1-METHYL-ETHYLIDENE)-2-AZ 981051410
New Structure Name/Conformational Index: DILCOQ
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CE4R
C4 #5 CR4R O4 #6 OC=O C5 #7 COO O5 #8 O=CO
C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR
C10 #13 C=C C11 #14 CR C12 #15 CR H1 #16 HNCO
H4 #17 HC H71 #18 HC H72 #19 HC H73 #20 HC
H81 #21 HC H82 #22 HC H83 #23 HC H91 #24 HC
H92 #25 HC H93 #26 HC H111 #27 HC H112 #28 HC
H113 #29 HC H121 #30 HC H122 #31 HC H123 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 30
C4 #5 20 O4 #6 6 C5 #7 3 O5 #8 7
C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1
C10 #13 2 C11 #14 1 C12 #15 1 H1 #16 28
H4 #17 5 H71 #18 5 H72 #19 5 H73 #20 5
H81 #21 5 H82 #22 5 H83 #23 5 H91 #24 5
H92 #25 5 H93 #26 5 H111 #27 5 H112 #28 5
H113 #29 5 H121 #30 5 H122 #31 5 H123 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000
C4 #5 0.000 O4 #6 0.000 C5 #7 0.000 O5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000
H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000
H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000
H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.655 C2 #2 0.701 O2 #3 -0.570 C3 #4 -0.240
C4 #5 0.621 O4 #6 -0.408 C5 #7 0.659 O5 #8 -0.570
C6 #9 0.061 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 -0.245 C11 #14 0.138 C12 #15 0.138 H1 #16 0.370
H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000
H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000
H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -52.82480
Bond Stretching 1.92197
Angle Bending 4.84709
Out-of-Plane Bending -2.77504
Stretch-Bend -0.13555
Bond Torsion
Rotatable Bonds -3.01387
Ring Bonds 5.20781
Total Torsion 2.19395
Nonbonded
vdW Repulsion 42.44268
vdW Attraction -26.87767
Net vdW 15.56501
Electrostatic -74.44222
RMS gradient = 3.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.354 1.369 -0.015 0.097 5.829
N1 #1 C4 #5 10 20 0 1.457 1.456 0.001 0.000 4.240
N1 #1 H1 #16 10 28 0 1.008 1.015 -0.007 0.023 6.663
C2 #2 O2 #3 3 7 0 1.210 1.222 -0.012 0.132 12.950
C2 #2 C3 #4 3 30 1 1.454 1.471 -0.017 0.094 4.481
C3 #4 C4 #5 30 20 0 1.515 1.507 0.008 0.017 3.977
C3 #4 C10 #13 30 2 0 1.344 1.331 0.013 0.101 8.166
C4 #5 O4 #6 20 6 0 1.433 1.433 0.000 0.000 5.623
C4 #5 H4 #17 20 5 0 1.098 1.093 0.005 0.010 4.852
O4 #6 C5 #7 6 3 0 1.361 1.355 0.006 0.013 5.801
C5 #7 O5 #8 3 7 0 1.224 1.222 0.002 0.005 12.950
C5 #7 C6 #9 3 1 0 1.530 1.492 0.038 0.407 4.190
C6 #9 C7 #10 1 1 0 1.537 1.508 0.029 0.239 4.258
C6 #9 C8 #11 1 1 0 1.535 1.508 0.027 0.204 4.258
C6 #9 C9 #12 1 1 0 1.534 1.508 0.026 0.202 4.258
C7 #10 H71 #18 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #10 H72 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H73 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #11 H81 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #11 H82 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #11 H83 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H91 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H92 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H93 #26 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #13 C11 #14 2 1 0 1.506 1.482 0.024 0.179 4.539
C10 #13 C12 #15 2 1 0 1.505 1.482 0.023 0.166 4.539
C11 #14 H111 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #14 H112 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #14 H113 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #15 H121 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H122 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #15 H123 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.9220
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C4 3 10 20 4 93.196 93.349 -0.153 0.001 1.371
C2 N1 #1 H1 3 10 28 0 116.353 120.277 -3.924 0.199 0.575
C4 N1 #1 H1 20 10 28 0 126.979 123.394 3.585 0.152 0.555
N1 C2 #2 O2 10 3 7 0 131.717 127.152 4.565 0.401 0.907
N1 C2 #2 C3 10 3 30 7 91.793 90.508 1.285 0.052 1.438
O2 C2 #2 C3 7 3 30 1 136.408 129.010 7.398 1.106 0.972
C2 C3 #4 C4 3 30 20 7 86.962 89.957 -2.995 0.257 1.280
C2 C3 #4 C10 3 30 2 1 135.488 128.756 6.732 0.737 0.778
C4 C3 #4 C10 20 30 2 0 137.516 132.187 5.329 0.436 0.727
N1 C4 #5 C3 10 20 30 4 85.512 86.657 -1.145 0.044 1.507
N1 C4 #5 O4 10 20 6 0 115.722 116.666 -0.944 0.024 1.225
N1 C4 #5 H4 10 20 5 0 112.875 112.010 0.865 0.011 0.663
C3 C4 #5 O4 30 20 6 0 113.562 114.705 -1.143 0.033 1.144
C3 C4 #5 H4 30 20 5 0 114.360 116.038 -1.678 0.043 0.688
O4 C4 #5 H4 6 20 5 0 112.340 111.352 0.988 0.017 0.818
C4 O4 #6 C5 20 6 3 0 114.531 111.381 3.150 0.293 1.379
O4 C5 #7 O5 6 3 7 0 124.092 124.425 -0.333 0.003 1.155
O4 C5 #7 C6 6 3 1 0 110.937 109.716 1.221 0.034 1.043
O5 C5 #7 C6 7 3 1 0 124.970 124.410 0.560 0.006 0.938
C5 C6 #9 C7 3 1 1 0 109.483 107.517 1.966 0.065 0.777
C5 C6 #9 C8 3 1 1 0 109.446 107.517 1.929 0.063 0.777
C5 C6 #9 C9 3 1 1 0 109.406 107.517 1.889 0.060 0.777
C7 C6 #9 C8 1 1 1 0 109.033 109.608 -0.575 0.006 0.851
C7 C6 #9 C9 1 1 1 0 109.039 109.608 -0.569 0.006 0.851
C8 C6 #9 C9 1 1 1 0 110.417 109.608 0.809 0.012 0.851
C6 C7 #10 H71 1 1 5 0 111.248 110.549 0.699 0.007 0.636
C6 C7 #10 H72 1 1 5 0 111.297 110.549 0.748 0.008 0.636
C6 C7 #10 H73 1 1 5 0 111.249 110.549 0.700 0.007 0.636
H71 C7 #10 H72 5 1 5 0 107.764 108.836 -1.072 0.013 0.516
H71 C7 #10 H73 5 1 5 0 107.331 108.836 -1.505 0.026 0.516
H72 C7 #10 H73 5 1 5 0 107.763 108.836 -1.073 0.013 0.516
C6 C8 #11 H81 1 1 5 0 111.231 110.549 0.682 0.006 0.636
C6 C8 #11 H82 1 1 5 0 111.631 110.549 1.082 0.016 0.636
C6 C8 #11 H83 1 1 5 0 111.049 110.549 0.500 0.003 0.636
H81 C8 #11 H82 5 1 5 0 107.543 108.836 -1.293 0.019 0.516
H81 C8 #11 H83 5 1 5 0 108.004 108.836 -0.832 0.008 0.516
H82 C8 #11 H83 5 1 5 0 107.188 108.836 -1.648 0.031 0.516
C6 C9 #12 H91 1 1 5 0 111.047 110.549 0.498 0.003 0.636
C6 C9 #12 H92 1 1 5 0 111.618 110.549 1.069 0.016 0.636
C6 C9 #12 H93 1 1 5 0 111.229 110.549 0.680 0.006 0.636
H91 C9 #12 H92 5 1 5 0 107.193 108.836 -1.643 0.031 0.516
H91 C9 #12 H93 5 1 5 0 108.003 108.836 -0.833 0.008 0.516
H92 C9 #12 H93 5 1 5 0 107.556 108.836 -1.280 0.019 0.516
C3 C10 #13 C11 30 2 1 0 123.085 124.605 -1.520 0.042 0.826
C3 C10 #13 C12 30 2 1 0 122.624 124.605 -1.981 0.072 0.826
C11 C10 #13 C12 1 2 1 0 114.291 118.043 -3.752 0.238 0.752
C10 C11 #14 H111 2 1 5 0 112.605 110.292 2.313 0.073 0.632
C10 C11 #14 H112 2 1 5 0 110.186 110.292 -0.106 0.000 0.632
C10 C11 #14 H113 2 1 5 0 110.176 110.292 -0.116 0.000 0.632
H111 C11 #14 H112 5 1 5 0 107.717 108.836 -1.119 0.014 0.516
H111 C11 #14 H113 5 1 5 0 107.575 108.836 -1.261 0.018 0.516
H112 C11 #14 H113 5 1 5 0 108.445 108.836 -0.391 0.002 0.516
C10 C12 #15 H121 2 1 5 0 112.287 110.292 1.995 0.054 0.632
C10 C12 #15 H122 2 1 5 0 110.264 110.292 -0.028 0.000 0.632
C10 C12 #15 H123 2 1 5 0 110.256 110.292 -0.036 0.000 0.632
H121 C12 #15 H122 5 1 5 0 107.806 108.836 -1.030 0.012 0.516
H121 C12 #15 H123 5 1 5 0 107.583 108.836 -1.253 0.018 0.516
H122 C12 #15 H123 5 1 5 0 108.517 108.836 -0.319 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.8471
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C4 3 10 20 4 93.196 -0.153 -0.015 0.002 0.300
C4 N1 #1 C2 20 10 3 4 93.196 -0.153 0.001 0.000 0.300
C2 N1 #1 H1 3 10 28 0 116.353 -3.924 -0.015 0.020 0.137
H1 N1 #1 C2 28 10 3 0 116.353 -3.924 -0.007 0.004 0.066
C4 N1 #1 H1 20 10 28 0 126.979 3.585 0.001 0.002 0.300
H1 N1 #1 C4 28 10 20 0 126.979 3.585 -0.007 -0.006 0.100
N1 C2 #2 O2 10 3 7 0 131.717 4.565 -0.015 -0.061 0.353
O2 C2 #2 N1 7 3 10 0 131.717 4.565 -0.012 -0.104 0.771
N1 C2 #2 C3 10 3 30 10 91.793 1.285 -0.015 -0.015 0.300
C3 C2 #2 N1 30 3 10 10 91.793 1.285 -0.017 -0.016 0.300
O2 C2 #2 C3 7 3 30 2 136.408 7.398 -0.012 -0.066 0.300
C3 C2 #2 O2 30 3 7 2 136.408 7.398 -0.017 -0.094 0.300
C2 C3 #4 C4 3 30 20 9 86.962 -2.995 -0.017 0.038 0.300
C4 C3 #4 C2 20 30 3 9 86.962 -2.995 0.008 -0.017 0.300
C2 C3 #4 C10 3 30 2 2 135.488 6.732 -0.017 -0.085 0.300
C10 C3 #4 C2 2 30 3 2 135.488 6.732 0.013 0.067 0.300
C4 C3 #4 C10 20 30 2 0 137.516 5.329 0.008 0.031 0.300
C10 C3 #4 C4 2 30 20 0 137.516 5.329 0.013 0.053 0.300
N1 C4 #5 C3 10 20 30 4 85.512 -1.145 0.001 -0.001 0.300
C3 C4 #5 N1 30 20 10 4 85.512 -1.145 0.008 -0.007 0.300
N1 C4 #5 O4 10 20 6 0 115.722 -0.944 0.001 -0.001 0.300
O4 C4 #5 N1 6 20 10 0 115.722 -0.944 0.000 0.000 0.300
N1 C4 #5 H4 10 20 5 0 112.875 0.865 0.001 0.001 0.300
H4 C4 #5 N1 5 20 10 0 112.875 0.865 0.005 0.001 0.100
C3 C4 #5 O4 30 20 6 0 113.562 -1.143 0.008 -0.007 0.300
O4 C4 #5 C3 6 20 30 0 113.562 -1.143 0.000 0.000 0.300
C3 C4 #5 H4 30 20 5 0 114.360 -1.678 0.008 -0.004 0.123
H4 C4 #5 C3 5 20 30 0 114.360 -1.678 0.005 -0.002 0.108
O4 C4 #5 H4 6 20 5 0 112.340 0.988 0.000 0.000 0.312
H4 C4 #5 O4 5 20 6 0 112.340 0.988 0.005 0.001 0.051
C4 O4 #6 C5 20 6 3 0 114.531 3.150 0.000 0.000 0.300
C5 O4 #6 C4 3 6 20 0 114.531 3.150 0.006 0.013 0.300
O4 C5 #7 O5 6 3 7 0 124.092 -0.333 0.006 -0.002 0.494
O5 C5 #7 O4 7 3 6 0 124.092 -0.333 0.002 -0.001 0.578
O4 C5 #7 C6 6 3 1 0 110.937 1.221 0.006 0.012 0.732
C6 C5 #7 O4 1 3 6 0 110.937 1.221 0.038 0.040 0.338
O5 C5 #7 C6 7 3 1 0 124.970 0.560 0.002 0.003 0.856
C6 C5 #7 O5 1 3 7 0 124.970 0.560 0.038 0.008 0.154
C5 C6 #9 C7 3 1 1 0 109.483 1.966 0.038 0.017 0.092
C7 C6 #9 C5 1 1 3 0 109.483 1.966 0.029 0.030 0.211
C5 C6 #9 C8 3 1 1 0 109.446 1.929 0.038 0.017 0.092
C8 C6 #9 C5 1 1 3 0 109.446 1.929 0.027 0.027 0.211
C5 C6 #9 C9 3 1 1 0 109.406 1.889 0.038 0.017 0.092
C9 C6 #9 C5 1 1 3 0 109.406 1.889 0.026 0.026 0.211
C7 C6 #9 C8 1 1 1 0 109.033 -0.575 0.029 -0.009 0.206
C8 C6 #9 C7 1 1 1 0 109.033 -0.575 0.027 -0.008 0.206
C7 C6 #9 C9 1 1 1 0 109.039 -0.569 0.029 -0.008 0.206
C9 C6 #9 C7 1 1 1 0 109.039 -0.569 0.026 -0.008 0.206
C8 C6 #9 C9 1 1 1 0 110.417 0.809 0.027 0.011 0.206
C9 C6 #9 C8 1 1 1 0 110.417 0.809 0.026 0.011 0.206
C6 C7 #10 H71 1 1 5 0 111.248 0.699 0.029 0.011 0.227
H71 C7 #10 C6 5 1 1 0 111.248 0.699 0.003 0.000 0.070
C6 C7 #10 H72 1 1 5 0 111.297 0.748 0.029 0.012 0.227
H72 C7 #10 C6 5 1 1 0 111.297 0.748 0.003 0.000 0.070
C6 C7 #10 H73 1 1 5 0 111.249 0.700 0.029 0.011 0.227
H73 C7 #10 C6 5 1 1 0 111.249 0.700 0.003 0.000 0.070
H71 C7 #10 H72 5 1 5 0 107.764 -1.072 0.003 -0.001 0.115
H72 C7 #10 H71 5 1 5 0 107.764 -1.072 0.003 -0.001 0.115
H71 C7 #10 H73 5 1 5 0 107.331 -1.505 0.003 -0.001 0.115
H73 C7 #10 H71 5 1 5 0 107.331 -1.505 0.003 -0.001 0.115
H72 C7 #10 H73 5 1 5 0 107.763 -1.073 0.003 -0.001 0.115
H73 C7 #10 H72 5 1 5 0 107.763 -1.073 0.003 -0.001 0.115
C6 C8 #11 H81 1 1 5 0 111.231 0.682 0.027 0.010 0.227
H81 C8 #11 C6 5 1 1 0 111.231 0.682 0.003 0.000 0.070
C6 C8 #11 H82 1 1 5 0 111.631 1.082 0.027 0.016 0.227
H82 C8 #11 C6 5 1 1 0 111.631 1.082 0.003 0.001 0.070
C6 C8 #11 H83 1 1 5 0 111.049 0.500 0.027 0.008 0.227
H83 C8 #11 C6 5 1 1 0 111.049 0.500 0.003 0.000 0.070
H81 C8 #11 H82 5 1 5 0 107.543 -1.293 0.003 -0.001 0.115
H82 C8 #11 H81 5 1 5 0 107.543 -1.293 0.003 -0.001 0.115
H81 C8 #11 H83 5 1 5 0 108.004 -0.832 0.003 -0.001 0.115
H83 C8 #11 H81 5 1 5 0 108.004 -0.832 0.003 -0.001 0.115
H82 C8 #11 H83 5 1 5 0 107.188 -1.648 0.003 -0.001 0.115
H83 C8 #11 H82 5 1 5 0 107.188 -1.648 0.003 -0.001 0.115
C6 C9 #12 H91 1 1 5 0 111.047 0.498 0.026 0.007 0.227
H91 C9 #12 C6 5 1 1 0 111.047 0.498 0.003 0.000 0.070
C6 C9 #12 H92 1 1 5 0 111.618 1.069 0.026 0.016 0.227
H92 C9 #12 C6 5 1 1 0 111.618 1.069 0.003 0.001 0.070
C6 C9 #12 H93 1 1 5 0 111.229 0.680 0.026 0.010 0.227
H93 C9 #12 C6 5 1 1 0 111.229 0.680 0.003 0.000 0.070
H91 C9 #12 H92 5 1 5 0 107.193 -1.643 0.003 -0.001 0.115
H92 C9 #12 H91 5 1 5 0 107.193 -1.643 0.003 -0.001 0.115
H91 C9 #12 H93 5 1 5 0 108.003 -0.833 0.003 -0.001 0.115
H93 C9 #12 H91 5 1 5 0 108.003 -0.833 0.003 -0.001 0.115
H92 C9 #12 H93 5 1 5 0 107.556 -1.280 0.003 -0.001 0.115
H93 C9 #12 H92 5 1 5 0 107.556 -1.280 0.003 -0.001 0.115
C3 C10 #13 C11 30 2 1 0 123.085 -1.520 0.013 -0.015 0.300
C11 C10 #13 C3 1 2 30 0 123.085 -1.520 0.024 -0.027 0.300
C3 C10 #13 C12 30 2 1 0 122.624 -1.981 0.013 -0.020 0.300
C12 C10 #13 C3 1 2 30 0 122.624 -1.981 0.023 -0.034 0.300
C11 C10 #13 C12 1 2 1 0 114.291 -3.752 0.024 -0.057 0.250
C12 C10 #13 C11 1 2 1 0 114.291 -3.752 0.023 -0.054 0.250
C10 C11 #14 H111 2 1 5 0 112.605 2.313 0.024 0.033 0.234
H111 C11 #14 C10 5 1 2 0 112.605 2.313 0.001 0.000 0.088
C10 C11 #14 H112 2 1 5 0 110.186 -0.106 0.024 -0.001 0.234
H112 C11 #14 C10 5 1 2 0 110.186 -0.106 0.002 0.000 0.088
C10 C11 #14 H113 2 1 5 0 110.176 -0.116 0.024 -0.002 0.234
H113 C11 #14 C10 5 1 2 0 110.176 -0.116 0.002 0.000 0.088
H111 C11 #14 H112 5 1 5 0 107.717 -1.119 0.001 0.000 0.115
H112 C11 #14 H111 5 1 5 0 107.717 -1.119 0.002 -0.001 0.115
H111 C11 #14 H113 5 1 5 0 107.575 -1.261 0.001 0.000 0.115
H113 C11 #14 H111 5 1 5 0 107.575 -1.261 0.002 -0.001 0.115
H112 C11 #14 H113 5 1 5 0 108.445 -0.391 0.002 0.000 0.115
H113 C11 #14 H112 5 1 5 0 108.445 -0.391 0.002 0.000 0.115
C10 C12 #15 H121 2 1 5 0 112.287 1.995 0.023 0.027 0.234
H121 C12 #15 C10 5 1 2 0 112.287 1.995 0.001 0.001 0.088
C10 C12 #15 H122 2 1 5 0 110.264 -0.028 0.023 0.000 0.234
H122 C12 #15 C10 5 1 2 0 110.264 -0.028 0.002 0.000 0.088
C10 C12 #15 H123 2 1 5 0 110.256 -0.036 0.023 0.000 0.234
H123 C12 #15 C10 5 1 2 0 110.256 -0.036 0.002 0.000 0.088
H121 C12 #15 H122 5 1 5 0 107.806 -1.030 0.001 0.000 0.115
H122 C12 #15 H121 5 1 5 0 107.806 -1.030 0.002 -0.001 0.115
H121 C12 #15 H123 5 1 5 0 107.583 -1.253 0.001 -0.001 0.115
H123 C12 #15 H121 5 1 5 0 107.583 -1.253 0.002 -0.001 0.115
H122 C12 #15 H123 5 1 5 0 108.517 -0.319 0.002 0.000 0.115
H123 C12 #15 H122 5 1 5 0 108.517 -0.319 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1356
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C4 H1 #16 3 10 20 28 -39.786 -0.694 -0.020
C2 N1 H1 C4 #5 3 10 28 20 45.482 -0.907 -0.020
C4 N1 H1 C2 #2 20 10 28 3 -53.112 -1.237 -0.020
N1 C2 O2 C3 #4 10 3 7 30 -2.937 0.022 0.116
N1 C2 C3 O2 #3 10 3 30 7 2.193 0.012 0.116
O2 C2 C3 N1 #1 7 3 30 10 -3.179 0.026 0.116
C2 C3 C4 C10 #13 3 30 20 2 1.372 0.000 0.010
C2 C3 C10 C4 #5 3 30 2 20 -1.955 0.001 0.010
C4 C3 C10 C2 #2 20 30 2 3 2.029 0.001 0.010
O4 C5 O5 C6 #9 6 3 7 1 0.288 0.000 0.141
O4 C5 C6 O5 #8 6 3 1 7 -0.255 0.000 0.141
O5 C5 C6 O4 #6 7 3 1 6 0.291 0.000 0.141
C3 C10 C11 C12 #15 30 2 1 1 0.132 0.000 0.030
C3 C10 C12 C11 #14 30 2 1 1 -0.131 0.000 0.030
C11 C10 C12 C3 #4 1 2 1 30 0.121 0.000 0.030
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.7750
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #4 C4 10 3 30 20 4 -12.107 0.079 0.000 1.800 0.000
N1 C2 #2 C3 #4 C10 10 3 30 2 1 169.851 0.056 0.000 1.800 0.000
N1 C4 #5 C3 #4 C2 10 20 30 3 4 11.270 0.000 0.000 0.000 0.000
N1 C4 #5 C3 #4 C10 10 20 30 2 0 -170.762 0.000 0.000 0.000 0.000
N1 C4 #5 O4 #6 C5 10 20 6 3 0 -81.703 0.116 0.000 0.000 0.400
C2 N1 #1 C4 #5 C3 3 10 20 30 4 -12.118 0.000 0.000 0.000 0.000
C2 N1 #1 C4 #5 O4 3 10 20 6 0 -126.151 0.000 0.000 0.000 0.000
C2 N1 #1 C4 #5 H4 3 10 20 5 0 102.460 0.000 0.000 0.000 0.000
C2 C3 #4 C4 #5 O4 3 30 20 6 2 127.419 0.000 0.000 0.000 0.000
C2 C3 #4 C4 #5 H4 3 30 20 5 2 -101.839 0.000 0.000 0.000 0.000
C2 C3 #4 C10 #13 C11 3 30 2 1 0 -1.947 0.014 0.000 12.000 0.000
C2 C3 #4 C10 #13 C12 3 30 2 1 0 178.209 0.012 0.000 12.000 0.000
O2 C2 #2 N1 #1 C4 7 3 10 20 0 -164.465 0.430 0.000 6.000 0.000
O2 C2 #2 N1 #1 H1 7 3 10 28 0 -30.038 2.359 1.435 4.975 -0.454
O2 C2 #2 C3 #4 C4 7 3 30 20 1 164.713 0.125 0.000 1.800 0.000
O2 C2 #2 C3 #4 C10 7 3 30 2 1 -13.330 0.096 0.000 1.800 0.000
C3 C2 #2 N1 #1 C4 30 3 10 20 4 12.597 0.285 0.000 6.000 0.000
C3 C2 #2 N1 #1 H1 30 3 10 28 2 147.024 1.777 0.000 6.000 0.000
C3 C4 #5 N1 #1 H1 30 20 10 28 0 -138.887 0.000 0.000 0.000 0.000
C3 C4 #5 O4 #6 C5 30 20 6 3 0 -178.326 0.001 0.000 0.000 0.400
C3 C10 #13 C11 #14 H111 30 2 1 5 0 -0.942 -0.650 0.000 0.000 -0.650
C3 C10 #13 C11 #14 H112 30 2 1 5 0 119.342 -0.650 0.000 0.000 -0.650
C3 C10 #13 C11 #14 H113 30 2 1 5 0 -121.039 -0.650 0.000 0.000 -0.650
C3 C10 #13 C12 #15 H121 30 2 1 5 0 -1.751 -0.649 0.000 0.000 -0.650
C3 C10 #13 C12 #15 H122 30 2 1 5 0 118.488 -0.649 0.000 0.000 -0.650
C3 C10 #13 C12 #15 H123 30 2 1 5 0 -121.703 -0.649 0.000 0.000 -0.650
C4 C3 #4 C10 #13 C11 20 30 2 1 0 -179.052 0.003 0.000 12.000 0.000
C4 C3 #4 C10 #13 C12 20 30 2 1 0 1.105 0.004 0.000 12.000 0.000
C4 O4 #6 C5 #7 O5 20 6 3 7 0 -2.101 0.310 0.700 6.500 -0.400
C4 O4 #6 C5 #7 C6 20 6 3 1 0 178.207 0.005 0.000 5.500 0.000
O4 C4 #5 N1 #1 H1 6 20 10 28 0 107.080 0.000 0.000 0.000 0.000
O4 C4 #5 C3 #4 C10 6 20 30 2 0 -54.613 0.000 0.000 0.000 0.000
O4 C5 #7 C6 #9 C7 6 3 1 1 0 179.694 0.000 -0.117 -0.333 0.202
O4 C5 #7 C6 #9 C8 6 3 1 1 0 60.237 -0.338 -0.117 -0.333 0.202
O4 C5 #7 C6 #9 C9 6 3 1 1 0 -60.868 -0.341 -0.117 -0.333 0.202
C5 O4 #6 C4 #5 H4 3 6 20 5 0 49.938 0.027 0.000 0.000 0.400
C5 C6 #9 C7 #10 H71 3 1 1 5 0 -59.829 -0.149 -0.256 0.058 0.000
C5 C6 #9 C7 #10 H72 3 1 1 5 0 179.977 0.000 -0.256 0.058 0.000
C5 C6 #9 C7 #10 H73 3 1 1 5 0 59.784 -0.149 -0.256 0.058 0.000
C5 C6 #9 C8 #11 H81 3 1 1 5 0 176.663 0.000 -0.256 0.058 0.000
C5 C6 #9 C8 #11 H82 3 1 1 5 0 -63.210 -0.139 -0.256 0.058 0.000
C5 C6 #9 C8 #11 H83 3 1 1 5 0 56.344 -0.159 -0.256 0.058 0.000
C5 C6 #9 C9 #12 H91 3 1 1 5 0 -56.379 -0.159 -0.256 0.058 0.000
C5 C6 #9 C9 #12 H92 3 1 1 5 0 63.171 -0.140 -0.256 0.058 0.000
C5 C6 #9 C9 #12 H93 3 1 1 5 0 -176.695 0.000 -0.256 0.058 0.000
O5 C5 #7 C6 #9 C7 7 3 1 1 0 0.005 1.150 0.825 0.139 0.325
O5 C5 #7 C6 #9 C8 7 3 1 1 0 -119.451 0.640 0.825 0.139 0.325
O5 C5 #7 C6 #9 C9 7 3 1 1 0 119.444 0.640 0.825 0.139 0.325
C7 C6 #9 C8 #11 H81 1 1 1 5 0 56.930 0.053 0.639 -0.630 0.264
C7 C6 #9 C8 #11 H82 1 1 1 5 0 177.057 0.000 0.639 -0.630 0.264
C7 C6 #9 C8 #11 H83 1 1 1 5 0 -63.389 -0.039 0.639 -0.630 0.264
C7 C6 #9 C9 #12 H91 1 1 1 5 0 63.333 -0.038 0.639 -0.630 0.264
C7 C6 #9 C9 #12 H92 1 1 1 5 0 -177.116 0.000 0.639 -0.630 0.264
C7 C6 #9 C9 #12 H93 1 1 1 5 0 -56.983 0.052 0.639 -0.630 0.264
C8 C6 #9 C7 #10 H71 1 1 1 5 0 59.881 0.008 0.639 -0.630 0.264
C8 C6 #9 C7 #10 H72 1 1 1 5 0 -60.312 0.002 0.639 -0.630 0.264
C8 C6 #9 C7 #10 H73 1 1 1 5 0 179.495 0.000 0.639 -0.630 0.264
C8 C6 #9 C9 #12 H91 1 1 1 5 0 -176.894 0.000 0.639 -0.630 0.264
C8 C6 #9 C9 #12 H92 1 1 1 5 0 -57.344 0.047 0.639 -0.630 0.264
C8 C6 #9 C9 #12 H93 1 1 1 5 0 62.790 -0.031 0.639 -0.630 0.264
C9 C6 #9 C7 #10 H71 1 1 1 5 0 -179.493 0.000 0.639 -0.630 0.264
C9 C6 #9 C7 #10 H72 1 1 1 5 0 60.313 0.002 0.639 -0.630 0.264
C9 C6 #9 C7 #10 H73 1 1 1 5 0 -59.880 0.008 0.639 -0.630 0.264
C9 C6 #9 C8 #11 H81 1 1 1 5 0 -62.847 -0.032 0.639 -0.630 0.264
C9 C6 #9 C8 #11 H82 1 1 1 5 0 57.280 0.048 0.639 -0.630 0.264
C9 C6 #9 C8 #11 H83 1 1 1 5 0 176.835 0.000 0.639 -0.630 0.264
C10 C3 #4 C4 #5 H4 2 30 20 5 0 76.129 0.000 0.000 0.000 0.000
C11 C10 #13 C12 #15 H121 1 2 1 5 0 178.393 0.000 0.000 -0.184 0.220
C11 C10 #13 C12 #15 H122 1 2 1 5 0 -61.368 -0.141 0.000 -0.184 0.220
C11 C10 #13 C12 #15 H123 1 2 1 5 0 58.442 -0.133 0.000 -0.184 0.220
C12 C10 #13 C11 #14 H111 1 2 1 5 0 178.913 0.000 0.000 -0.184 0.220
C12 C10 #13 C11 #14 H112 1 2 1 5 0 -60.803 -0.140 0.000 -0.184 0.220
C12 C10 #13 C11 #14 H113 1 2 1 5 0 58.816 -0.134 0.000 -0.184 0.220
H1 N1 #1 C4 #5 H4 28 10 20 5 0 -24.309 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 2.1939
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-61.891 15.565 42.443 -26.878 -74.442 -3.014
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 O2 #3 3.238 0.057 0.402 -0.344 -26.808 3.747 0.067
O4 #6 C2 #2 3.193 0.144 0.559 -0.416 -21.959 3.799 0.067
C5 #7 N1 #1 3.115 0.501 1.138 -0.638 -33.964 3.938 0.070
C5 #7 C2 #2 4.187 -0.062 0.036 -0.098 36.204 3.984 0.068
C5 #7 C3 #4 3.698 -0.021 0.239 -0.260 -10.510 4.095 0.067
O5 #8 N1 #1 3.184 0.084 0.467 -0.382 38.331 3.717 0.070
O5 #8 C3 #4 4.165 -0.054 0.027 -0.081 10.778 3.916 0.061
O5 #8 C4 #5 2.658 2.031 3.254 -1.223 -32.549 3.747 0.067
C6 #9 N1 #1 4.445 -0.047 0.013 -0.061 -2.952 3.914 0.070
C6 #9 C4 #5 3.705 -0.056 0.146 -0.202 2.512 3.938 0.068
C7 #10 O4 #6 3.714 -0.068 0.083 -0.150 0.000 3.771 0.068
C7 #10 O5 #8 2.780 1.189 2.107 -0.918 0.000 3.747 0.067
C8 #11 C4 #5 4.213 -0.059 0.028 -0.087 0.000 3.938 0.068
C8 #11 O4 #6 2.876 0.844 1.630 -0.786 0.000 3.771 0.068
C8 #11 O5 #8 3.471 -0.045 0.174 -0.219 0.000 3.747 0.067
C9 #12 C4 #5 4.192 -0.060 0.030 -0.090 0.000 3.938 0.068
C9 #12 O4 #6 2.881 0.823 1.600 -0.777 0.000 3.771 0.068
C9 #12 O5 #8 3.471 -0.045 0.174 -0.219 0.000 3.747 0.067
C10 #13 N1 #1 3.355 0.210 0.675 -0.465 11.756 4.055 0.068
C10 #13 O2 #3 3.298 0.124 0.496 -0.372 10.407 3.916 0.061
C10 #13 O4 #6 3.263 0.186 0.609 -0.424 7.524 3.936 0.063
C10 #13 C5 #7 4.579 -0.049 0.016 -0.064 -11.602 4.095 0.067
C11 #14 N1 #1 4.331 -0.053 0.019 -0.072 -6.862 3.914 0.070
C11 #14 C2 #2 3.213 0.315 0.842 -0.528 7.395 3.961 0.068
C11 #14 O2 #3 3.403 -0.028 0.221 -0.249 -7.575 3.747 0.067
C11 #14 C4 #5 4.000 -0.067 0.055 -0.122 5.277 3.938 0.068
C12 #15 N1 #1 4.384 -0.050 0.016 -0.066 -6.779 3.914 0.070
C12 #15 C2 #2 3.927 -0.068 0.076 -0.143 6.067 3.961 0.068
C12 #15 C4 #5 3.282 0.178 0.621 -0.443 6.414 3.938 0.068
C12 #15 O4 #6 3.422 -0.027 0.228 -0.256 -5.391 3.771 0.068
H1 #16 C3 #4 2.923 0.035 0.203 -0.169 -7.439 3.403 0.031
H1 #16 C5 #7 3.514 -0.029 0.014 -0.043 22.720 3.299 0.033
H4 #17 C2 #2 2.698 0.485 0.862 -0.376 0.000 3.633 0.027
H4 #17 C5 #7 2.604 0.746 1.219 -0.472 0.000 3.633 0.027
H4 #17 O5 #8 2.523 0.398 0.795 -0.396 0.000 3.280 0.036
H4 #17 C10 #13 3.185 0.054 0.207 -0.153 0.000 3.793 0.025
H4 #17 C12 #15 3.594 -0.028 0.029 -0.057 0.000 3.599 0.028
H4 #17 H1 #16 2.527 -0.008 0.073 -0.081 0.000 2.792 0.021
H71 #18 C5 #7 2.760 0.360 0.685 -0.326 0.000 3.633 0.027
H71 #18 O5 #8 2.737 0.093 0.328 -0.235 0.000 3.280 0.036
H71 #18 C8 #11 2.755 0.332 0.649 -0.318 0.000 3.599 0.028
H71 #18 C9 #12 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H72 #19 C5 #7 3.471 -0.025 0.049 -0.074 0.000 3.633 0.027
H72 #19 C8 #11 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H72 #19 C9 #12 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H73 #20 C5 #7 2.760 0.360 0.686 -0.326 0.000 3.633 0.027
H73 #20 O5 #8 2.736 0.093 0.329 -0.235 0.000 3.280 0.036
H73 #20 C8 #11 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H73 #20 C9 #12 2.755 0.332 0.649 -0.318 0.000 3.599 0.028
H81 #21 C5 #7 3.468 -0.025 0.050 -0.074 0.000 3.633 0.027
H81 #21 C7 #10 2.730 0.376 0.713 -0.337 0.000 3.599 0.028
H81 #21 C9 #12 2.803 0.258 0.542 -0.284 0.000 3.599 0.028
H81 #21 H71 #18 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H81 #21 H72 #19 2.532 0.031 0.153 -0.122 0.000 2.970 0.022
H82 #22 O4 #6 2.613 0.281 0.618 -0.337 0.000 3.325 0.035
H82 #22 C5 #7 2.791 0.309 0.612 -0.303 0.000 3.633 0.027
H82 #22 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H82 #22 C9 #12 2.764 0.315 0.626 -0.310 0.000 3.599 0.028
H83 #23 O4 #6 3.198 -0.033 0.058 -0.091 0.000 3.325 0.035
H83 #23 C5 #7 2.727 0.424 0.776 -0.352 0.000 3.633 0.027
H83 #23 O5 #8 3.424 -0.034 0.021 -0.055 0.000 3.280 0.036
H83 #23 C7 #10 2.780 0.291 0.590 -0.299 0.000 3.599 0.028
H83 #23 C9 #12 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028
H83 #23 H71 #18 2.582 0.014 0.121 -0.107 0.000 2.970 0.022
H91 #24 O4 #6 3.206 -0.034 0.056 -0.089 0.000 3.325 0.035
H91 #24 C5 #7 2.726 0.425 0.778 -0.353 0.000 3.633 0.027
H91 #24 O5 #8 3.423 -0.034 0.021 -0.055 0.000 3.280 0.036
H91 #24 C7 #10 2.779 0.292 0.591 -0.300 0.000 3.599 0.028
H91 #24 C8 #11 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028
H91 #24 H72 #19 3.151 -0.019 0.010 -0.029 0.000 2.970 0.022
H91 #24 H73 #20 2.581 0.014 0.122 -0.107 0.000 2.970 0.022
H92 #25 C4 #5 3.884 -0.024 0.010 -0.034 0.000 3.599 0.028
H92 #25 O4 #6 2.618 0.273 0.606 -0.333 0.000 3.325 0.035
H92 #25 C5 #7 2.789 0.311 0.615 -0.304 0.000 3.633 0.027
H92 #25 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H92 #25 C8 #11 2.765 0.315 0.625 -0.310 0.000 3.599 0.028
H92 #25 H81 #21 3.143 -0.019 0.010 -0.030 0.000 2.970 0.022
H92 #25 H82 #22 2.556 0.022 0.137 -0.115 0.000 2.970 0.022
H93 #26 C5 #7 3.467 -0.025 0.050 -0.075 0.000 3.633 0.027
H93 #26 C7 #10 2.730 0.375 0.712 -0.336 0.000 3.599 0.028
H93 #26 C8 #11 2.802 0.258 0.543 -0.285 0.000 3.599 0.028
H93 #26 H72 #19 2.532 0.031 0.152 -0.122 0.000 2.970 0.022
H93 #26 H73 #20 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H93 #26 H81 #21 2.639 0.000 0.093 -0.093 0.000 2.970 0.022
H93 #26 H82 #22 3.141 -0.019 0.010 -0.030 0.000 2.970 0.022
H111 #27 C2 #2 2.830 0.251 0.528 -0.277 0.000 3.633 0.027
H111 #27 O2 #3 2.658 0.170 0.453 -0.283 0.000 3.280 0.036
H111 #27 C3 #4 2.663 0.842 1.325 -0.483 0.000 3.793 0.025
H111 #27 C12 #15 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H112 #28 C3 #4 3.211 0.043 0.188 -0.145 0.000 3.793 0.025
H112 #28 C12 #15 2.798 0.264 0.552 -0.287 0.000 3.599 0.028
H113 #29 C3 #4 3.220 0.040 0.182 -0.143 0.000 3.793 0.025
H113 #29 C12 #15 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H121 #30 C3 #4 2.648 0.895 1.396 -0.500 0.000 3.793 0.025
H121 #30 C4 #5 2.879 0.167 0.406 -0.239 0.000 3.599 0.028
H121 #30 O4 #6 2.771 0.093 0.324 -0.231 0.000 3.325 0.035
H121 #30 C5 #7 3.800 -0.026 0.015 -0.041 0.000 3.633 0.027
H121 #30 C8 #11 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028
H121 #30 C11 #14 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H121 #30 H4 #17 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H121 #30 H82 #22 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H122 #31 C3 #4 3.202 0.047 0.195 -0.148 0.000 3.793 0.025
H122 #31 C11 #14 2.803 0.257 0.541 -0.284 0.000 3.599 0.028
H122 #31 H113 #29 2.610 0.007 0.107 -0.100 0.000 2.970 0.022
H123 #32 C3 #4 3.220 0.040 0.183 -0.143 0.000 3.793 0.025
H123 #32 C11 #14 2.781 0.290 0.589 -0.299 0.000 3.599 0.028
H123 #32 H112 #28 2.602 0.009 0.111 -0.102 0.000 2.970 0.022
H123 #32 H113 #29 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-PHENYLSULFONYL-3,5-DINITROTHIOPHENE 981051410
New Structure Name/Conformational Index: DIMYIH10
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 19
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 C5A C3 #2 C5B C4 #3 C5B C5 #4 C5A
C6 #5 CB C7 #6 CB C8 #7 CB C9 #8 CB
C10 #9 CB C11 #10 CB N1 #11 NO2 N2 #12 NO2
O1 #13 O2N O2 #14 O2N O3 #15 O2N O4 #16 O2N
O5 #17 O2S O6 #18 O2S S1 #19 STHI S2 #20 SO2
H4 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 63 C3 #2 64 C4 #3 64 C5 #4 63
C6 #5 37 C7 #6 37 C8 #7 37 C9 #8 37
C10 #9 37 C11 #10 37 N1 #11 45 N2 #12 45
O1 #13 32 O2 #14 32 O3 #15 32 O4 #16 32
O5 #17 32 O6 #18 32 S1 #19 44 S2 #20 18
H4 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000
C6 #5 0.000 C7 #6 0.000 C8 #7 0.000 C9 #8 0.000
C10 #9 0.000 C11 #10 0.000 N1 #11 0.000 N2 #12 0.000
O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 O4 #16 0.000
O5 #17 0.000 O6 #18 0.000 S1 #19 0.000 S2 #20 0.000
H4 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 -0.022 C3 #2 0.079 C4 #3 -0.150 C5 #4 0.120
C6 #5 -0.009 C7 #6 -0.150 C8 #7 -0.150 C9 #8 -0.150
C10 #9 -0.150 C11 #10 -0.150 N1 #11 0.961 N2 #12 0.960
O1 #13 -0.520 O2 #14 -0.520 O3 #15 -0.520 O4 #16 -0.520
O5 #17 -0.650 O6 #18 -0.650 S1 #19 -0.080 S2 #20 1.371
H4 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150
H10 #25 0.150 H11 #26 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 61.29057
Bond Stretching 2.11236
Angle Bending 6.71523
Out-of-Plane Bending 0.16394
Stretch-Bend 0.11180
Bond Torsion
Rotatable Bonds -1.00621
Ring Bonds 0.24021
Total Torsion -0.76600
Nonbonded
vdW Repulsion 57.34946
vdW Attraction -33.06320
Net vdW 24.28626
Electrostatic 28.66699
RMS gradient = 3.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 63 64 0 1.383 1.377 0.006 0.016 7.118
C2 #1 S1 #19 63 44 0 1.718 1.717 0.001 0.000 3.589
C2 #1 S2 #20 63 18 0 1.780 1.749 0.031 0.223 3.524
C3 #2 C4 #3 64 64 0 1.433 1.418 0.015 0.069 4.313
C3 #2 N1 #11 64 45 0 1.435 1.413 0.022 0.168 5.076
C4 #3 C5 #4 64 63 0 1.377 1.377 0.000 0.000 7.118
C4 #3 H4 #21 64 5 0 1.086 1.080 0.006 0.015 5.506
C5 #4 N2 #12 63 45 0 1.442 1.411 0.031 0.328 5.119
C5 #4 S1 #19 63 44 0 1.697 1.717 -0.020 0.104 3.589
C6 #5 C7 #6 37 37 0 1.399 1.374 0.025 0.243 5.573
C6 #5 C11 #10 37 37 0 1.397 1.374 0.023 0.200 5.573
C6 #5 S2 #20 37 18 0 1.769 1.770 -0.001 0.000 3.281
C7 #6 C8 #7 37 37 0 1.395 1.374 0.021 0.166 5.573
C7 #6 H7 #22 37 5 0 1.088 1.084 0.004 0.006 5.306
C8 #7 C9 #8 37 37 0 1.395 1.374 0.021 0.178 5.573
C8 #7 H8 #23 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #8 C10 #9 37 37 0 1.396 1.374 0.022 0.180 5.573
C9 #8 H9 #24 37 5 0 1.088 1.084 0.004 0.006 5.306
C10 #9 C11 #10 37 37 0 1.395 1.374 0.021 0.167 5.573
C10 #9 H10 #25 37 5 0 1.088 1.084 0.004 0.006 5.306
C11 #10 H11 #26 37 5 0 1.089 1.084 0.005 0.008 5.306
N1 #11 O1 #13 45 32 0 1.235 1.233 0.002 0.002 9.420
N1 #11 O2 #14 45 32 0 1.235 1.233 0.002 0.002 9.420
N2 #12 O3 #15 45 32 0 1.237 1.233 0.004 0.013 9.420
N2 #12 O4 #16 45 32 0 1.236 1.233 0.003 0.006 9.420
O5 #17 S2 #20 32 18 0 1.449 1.450 -0.001 0.001 10.748
O6 #18 S2 #20 32 18 0 1.448 1.450 -0.002 0.002 10.748
TOTAL BOND STRAIN ENERGY = 2.1124
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 S1 64 63 44 0 110.918 108.480 2.438 0.109 0.853
C3 C2 #1 S2 64 63 18 0 132.296 135.028 -2.732 0.123 0.740
S1 C2 #1 S2 44 63 18 0 116.774 116.077 0.697 0.012 1.110
C2 C3 #2 C4 63 64 64 0 112.706 108.239 4.467 0.367 0.866
C2 C3 #2 N1 63 64 45 0 123.227 120.063 3.164 0.211 0.981
C4 C3 #2 N1 64 64 45 0 124.067 123.014 1.053 0.022 0.921
C3 C4 #3 C5 64 64 63 0 111.176 108.239 2.937 0.160 0.866
C3 C4 #3 H4 64 64 5 0 124.638 127.405 -2.767 0.093 0.546
C5 C4 #3 H4 63 64 5 0 124.179 126.170 -1.991 0.044 0.501
C4 C5 #4 N2 64 63 45 0 126.525 122.725 3.800 0.290 0.940
C4 C5 #4 S1 64 63 44 0 112.735 108.480 4.255 0.328 0.853
N2 C5 #4 S1 45 63 44 0 120.738 114.633 6.105 0.880 1.125
C7 C6 #5 C11 37 37 37 0 120.647 119.977 0.670 0.007 0.669
C7 C6 #5 S2 37 37 18 0 119.171 113.991 5.180 0.583 1.029
C11 C6 #5 S2 37 37 18 0 120.142 113.991 6.151 0.817 1.029
C6 C7 #6 C8 37 37 37 0 119.499 119.977 -0.478 0.003 0.669
C6 C7 #6 H7 37 37 5 0 121.128 120.571 0.557 0.004 0.563
C8 C7 #6 H7 37 37 5 0 119.367 120.571 -1.204 0.018 0.563
C7 C8 #7 C9 37 37 37 0 120.017 119.977 0.040 0.000 0.669
C7 C8 #7 H8 37 37 5 0 120.105 120.571 -0.466 0.003 0.563
C9 C8 #7 H8 37 37 5 0 119.874 120.571 -0.697 0.006 0.563
C8 C9 #8 C10 37 37 37 0 120.250 119.977 0.273 0.001 0.669
C8 C9 #8 H9 37 37 5 0 119.920 120.571 -0.651 0.005 0.563
C10 C9 #8 H9 37 37 5 0 119.827 120.571 -0.744 0.007 0.563
C9 C10 #9 C11 37 37 37 0 120.105 119.977 0.128 0.000 0.669
C9 C10 #9 H10 37 37 5 0 119.976 120.571 -0.595 0.004 0.563
C11 C10 #9 H10 37 37 5 0 119.918 120.571 -0.653 0.005 0.563
C6 C11 #10 C10 37 37 37 0 119.460 119.977 -0.517 0.004 0.669
C6 C11 #10 H11 37 37 5 0 121.186 120.571 0.615 0.005 0.563
C10 C11 #10 H11 37 37 5 0 119.354 120.571 -1.217 0.018 0.563
C3 N1 #11 O1 64 45 32 0 116.438 116.908 -0.470 0.006 1.330
C3 N1 #11 O2 64 45 32 0 116.382 116.908 -0.526 0.008 1.330
O1 N1 #11 O2 32 45 32 0 127.031 128.036 -1.005 0.033 1.467
C5 N2 #12 O3 63 45 32 0 115.994 116.765 -0.771 0.017 1.335
C5 N2 #12 O4 63 45 32 0 118.270 116.765 1.505 0.066 1.335
O3 N2 #12 O4 32 45 32 0 125.734 128.036 -2.302 0.173 1.467
C2 S1 #19 C5 63 44 63 0 92.385 88.495 3.890 0.633 1.962
C2 S2 #20 C6 63 18 37 0 106.369 102.735 3.634 0.339 1.202
C2 S2 #20 O5 63 18 32 0 106.492 103.212 3.280 0.362 1.571
C2 S2 #20 O6 63 18 32 0 104.090 103.212 0.878 0.026 1.571
C6 S2 #20 O5 37 18 32 0 108.223 105.280 2.943 0.278 1.497
C6 S2 #20 O6 37 18 32 0 109.771 105.280 4.491 0.641 1.497
O5 S2 #20 O6 32 18 32 0 120.911 120.924 -0.013 0.000 1.569
TOTAL ANGLE STRAIN ENERGY = 6.7152
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 S1 64 63 44 0 110.918 2.438 0.006 0.015 0.426
S1 C2 #1 C3 44 63 64 0 110.918 2.438 0.001 0.004 0.581
C3 C2 #1 S2 64 63 18 0 132.296 -2.732 0.006 -0.012 0.300
S2 C2 #1 C3 18 63 64 0 132.296 -2.732 0.031 -0.105 0.500
S1 C2 #1 S2 44 63 18 0 116.774 0.697 0.001 0.001 0.500
S2 C2 #1 S1 18 63 44 0 116.774 0.697 0.031 0.027 0.500
C2 C3 #2 C4 63 64 64 0 112.706 4.467 0.006 0.013 0.206
C4 C3 #2 C2 64 64 63 0 112.706 4.467 0.015 0.005 0.030
C2 C3 #2 N1 63 64 45 0 123.227 3.164 0.006 0.014 0.300
N1 C3 #2 C2 45 64 63 0 123.227 3.164 0.022 0.052 0.300
C4 C3 #2 N1 64 64 45 0 124.067 1.053 0.015 0.012 0.300
N1 C3 #2 C4 45 64 64 0 124.067 1.053 0.022 0.017 0.300
C3 C4 #3 C5 64 64 63 0 111.176 2.937 0.015 0.003 0.030
C5 C4 #3 C3 63 64 64 0 111.176 2.937 0.000 0.000 0.206
C3 C4 #3 H4 64 64 5 0 124.638 -2.767 0.015 -0.039 0.369
H4 C4 #3 C3 5 64 64 0 124.638 -2.767 0.006 -0.004 0.085
C5 C4 #3 H4 63 64 5 0 124.179 -1.991 0.000 -0.001 0.345
H4 C4 #3 C5 5 64 63 0 124.179 -1.991 0.006 -0.003 0.086
C4 C5 #4 N2 64 63 45 0 126.525 3.800 0.000 0.001 0.300
N2 C5 #4 C4 45 63 64 0 126.525 3.800 0.031 0.088 0.300
C4 C5 #4 S1 64 63 44 0 112.735 4.255 0.000 0.001 0.426
S1 C5 #4 C4 44 63 64 0 112.735 4.255 -0.020 -0.122 0.581
N2 C5 #4 S1 45 63 44 0 120.738 6.105 0.031 0.142 0.300
S1 C5 #4 N2 44 63 45 0 120.738 6.105 -0.020 -0.151 0.500
C7 C6 #5 C11 37 37 37 0 120.647 0.670 0.025 -0.017 -0.411
C11 C6 #5 C7 37 37 37 0 120.647 0.670 0.023 -0.016 -0.411
C7 C6 #5 S2 37 37 18 0 119.171 5.180 0.025 0.098 0.300
S2 C6 #5 C7 18 37 37 0 119.171 5.180 -0.001 -0.004 0.500
C11 C6 #5 S2 37 37 18 0 120.142 6.151 0.023 0.106 0.300
S2 C6 #5 C11 18 37 37 0 120.142 6.151 -0.001 -0.005 0.500
C6 C7 #6 C8 37 37 37 0 119.499 -0.478 0.025 0.012 -0.411
C8 C7 #6 C6 37 37 37 0 119.499 -0.478 0.021 0.010 -0.411
C6 C7 #6 H7 37 37 5 0 121.128 0.557 0.025 0.009 0.250
H7 C7 #6 C6 5 37 37 0 121.128 0.557 0.004 0.002 0.279
C8 C7 #6 H7 37 37 5 0 119.367 -1.204 0.021 -0.016 0.250
H7 C7 #6 C8 5 37 37 0 119.367 -1.204 0.004 -0.003 0.279
C7 C8 #7 C9 37 37 37 0 120.017 0.040 0.021 -0.001 -0.411
C9 C8 #7 C7 37 37 37 0 120.017 0.040 0.021 -0.001 -0.411
C7 C8 #7 H8 37 37 5 0 120.105 -0.466 0.021 -0.006 0.250
H8 C8 #7 C7 5 37 37 0 120.105 -0.466 0.004 -0.001 0.279
C9 C8 #7 H8 37 37 5 0 119.874 -0.697 0.021 -0.009 0.250
H8 C8 #7 C9 5 37 37 0 119.874 -0.697 0.004 -0.002 0.279
C8 C9 #8 C10 37 37 37 0 120.250 0.273 0.021 -0.006 -0.411
C10 C9 #8 C8 37 37 37 0 120.250 0.273 0.022 -0.006 -0.411
C8 C9 #8 H9 37 37 5 0 119.920 -0.651 0.021 -0.009 0.250
H9 C9 #8 C8 5 37 37 0 119.920 -0.651 0.004 -0.002 0.279
C10 C9 #8 H9 37 37 5 0 119.827 -0.744 0.022 -0.010 0.250
H9 C9 #8 C10 5 37 37 0 119.827 -0.744 0.004 -0.002 0.279
C9 C10 #9 C11 37 37 37 0 120.105 0.128 0.022 -0.003 -0.411
C11 C10 #9 C9 37 37 37 0 120.105 0.128 0.021 -0.003 -0.411
C9 C10 #9 H10 37 37 5 0 119.976 -0.595 0.022 -0.008 0.250
H10 C10 #9 C9 5 37 37 0 119.976 -0.595 0.004 -0.002 0.279
C11 C10 #9 H10 37 37 5 0 119.918 -0.653 0.021 -0.009 0.250
H10 C10 #9 C11 5 37 37 0 119.918 -0.653 0.004 -0.002 0.279
C6 C11 #10 C10 37 37 37 0 119.460 -0.517 0.023 0.012 -0.411
C10 C11 #10 C6 37 37 37 0 119.460 -0.517 0.021 0.011 -0.411
C6 C11 #10 H11 37 37 5 0 121.186 0.615 0.023 0.009 0.250
H11 C11 #10 C6 5 37 37 0 121.186 0.615 0.005 0.002 0.279
C10 C11 #10 H11 37 37 5 0 119.354 -1.217 0.021 -0.016 0.250
H11 C11 #10 C10 5 37 37 0 119.354 -1.217 0.005 -0.004 0.279
C3 N1 #11 O1 64 45 32 0 116.438 -0.470 0.022 -0.008 0.300
O1 N1 #11 C3 32 45 64 0 116.438 -0.470 0.002 -0.001 0.300
C3 N1 #11 O2 64 45 32 0 116.382 -0.526 0.022 -0.009 0.300
O2 N1 #11 C3 32 45 64 0 116.382 -0.526 0.002 -0.001 0.300
O1 N1 #11 O2 32 45 32 0 127.031 -1.005 0.002 -0.001 0.300
O2 N1 #11 O1 32 45 32 0 127.031 -1.005 0.002 -0.001 0.300
C5 N2 #12 O3 63 45 32 0 115.994 -0.771 0.031 -0.018 0.300
O3 N2 #12 C5 32 45 63 0 115.994 -0.771 0.004 -0.003 0.300
C5 N2 #12 O4 63 45 32 0 118.270 1.505 0.031 0.035 0.300
O4 N2 #12 C5 32 45 63 0 118.270 1.505 0.003 0.003 0.300
O3 N2 #12 O4 32 45 32 0 125.734 -2.302 0.004 -0.008 0.300
O4 N2 #12 O3 32 45 32 0 125.734 -2.302 0.003 -0.005 0.300
C2 S1 #19 C5 63 44 63 0 92.385 3.890 0.001 0.007 0.591
C5 S1 #19 C2 63 44 63 0 92.385 3.890 -0.020 -0.113 0.591
C2 S2 #20 C6 63 18 37 0 106.369 3.634 0.031 0.084 0.300
C6 S2 #20 C2 37 18 63 0 106.369 3.634 -0.001 -0.002 0.300
C2 S2 #20 O5 63 18 32 0 106.492 3.280 0.031 0.075 0.300
O5 S2 #20 C2 32 18 63 0 106.492 3.280 -0.001 -0.002 0.300
C2 S2 #20 O6 63 18 32 0 104.090 0.878 0.031 0.020 0.300
O6 S2 #20 C2 32 18 63 0 104.090 0.878 -0.002 -0.001 0.300
C6 S2 #20 O5 37 18 32 0 108.223 2.943 -0.001 -0.001 0.300
O5 S2 #20 C6 32 18 37 0 108.223 2.943 -0.001 -0.002 0.300
C6 S2 #20 O6 37 18 32 0 109.771 4.491 -0.001 -0.002 0.300
O6 S2 #20 C6 32 18 37 0 109.771 4.491 -0.002 -0.006 0.300
O5 S2 #20 O6 32 18 32 0 120.911 -0.013 -0.001 0.000 0.404
O6 S2 #20 O5 32 18 32 0 120.911 -0.013 -0.002 0.000 0.404
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1118
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 S1 S2 #20 64 63 44 18 1.000 0.001 0.050
C3 C2 S2 S1 #19 64 63 18 44 -1.262 0.002 0.050
S1 C2 S2 C3 #2 44 63 18 64 1.046 0.001 0.050
C2 C3 C4 N1 #11 63 64 64 45 -0.132 0.000 0.040
C2 C3 N1 C4 #3 63 64 45 64 0.146 0.000 0.040
C4 C3 N1 C2 #1 64 64 45 63 -0.147 0.000 0.040
C3 C4 C5 H4 #21 64 64 63 5 0.763 0.000 0.006
C3 C4 H4 C5 #4 64 64 5 63 -0.865 0.000 0.006
C5 C4 H4 C3 #2 63 64 5 64 0.860 0.000 0.006
C4 C5 N2 S1 #19 64 63 45 44 -0.433 0.000 0.050
C4 C5 S1 N2 #12 64 63 44 45 0.377 0.000 0.050
N2 C5 S1 C4 #3 45 63 44 64 -0.405 0.000 0.050
C7 C6 C11 S2 #20 37 37 37 18 2.010 0.003 0.035
C7 C6 S2 C11 #10 37 37 18 37 -1.981 0.003 0.035
C11 C6 S2 C7 #6 37 37 18 37 2.000 0.003 0.035
C6 C7 C8 H7 #22 37 37 37 5 -0.821 0.000 0.015
C6 C7 H7 C8 #7 37 37 5 37 0.835 0.000 0.015
C8 C7 H7 C6 #5 37 37 5 37 -0.820 0.000 0.015
C7 C8 C9 H8 #23 37 37 37 5 -0.563 0.000 0.015
C7 C8 H8 C9 #8 37 37 5 37 0.564 0.000 0.015
C9 C8 H8 C7 #6 37 37 5 37 -0.562 0.000 0.015
C8 C9 C10 H9 #24 37 37 37 5 -0.593 0.000 0.015
C8 C9 H9 C10 #9 37 37 5 37 0.591 0.000 0.015
C10 C9 H9 C8 #7 37 37 5 37 -0.590 0.000 0.015
C9 C10 C11 H10 #25 37 37 37 5 -0.260 0.000 0.015
C9 C10 H10 C11 #10 37 37 5 37 0.260 0.000 0.015
C11 C10 H10 C9 #8 37 37 5 37 -0.260 0.000 0.015
C6 C11 C10 H11 #26 37 37 37 5 -0.210 0.000 0.015
C6 C11 H11 C10 #9 37 37 5 37 0.214 0.000 0.015
C10 C11 H11 C6 #5 37 37 5 37 -0.210 0.000 0.015
C3 N1 O1 O2 #14 64 45 32 32 -3.696 0.045 0.150
C3 N1 O2 O1 #13 64 45 32 32 3.694 0.045 0.150
O1 N1 O2 C3 #2 32 45 32 64 -4.146 0.057 0.150
C5 N2 O3 O4 #16 63 45 32 32 -0.442 0.001 0.150
C5 N2 O4 O3 #15 63 45 32 32 0.451 0.001 0.150
O3 N2 O4 C5 #4 32 45 32 63 -0.489 0.001 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1639
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 C4 #3 C5 63 64 64 63 0 -2.299 0.011 0.000 7.000 0.000
C2 C3 #2 C4 #3 H4 63 64 64 5 0 178.628 0.004 0.000 7.000 0.000
C2 C3 #2 N1 #11 O1 63 64 45 32 0 49.969 1.055 0.000 1.800 0.000
C2 C3 #2 N1 #11 O2 63 64 45 32 0 -134.157 0.926 0.000 1.800 0.000
C2 S1 #19 C5 #4 C4 63 44 63 64 0 1.087 0.003 0.000 7.000 0.000
C2 S1 #19 C5 #4 N2 63 44 63 45 0 -179.351 0.001 0.000 7.000 0.000
C2 S2 #20 C6 #5 C7 63 18 37 37 0 -78.321 -1.215 0.000 -1.200 -0.300
C2 S2 #20 C6 #5 C11 63 18 37 37 0 103.970 -1.380 0.000 -1.200 -0.300
C3 C2 #1 S1 #19 C5 64 63 44 63 0 -2.387 0.012 0.000 7.000 0.000
C3 C2 #1 S2 #20 C6 64 63 18 37 0 -88.755 0.000 0.000 0.000 0.000
C3 C2 #1 S2 #20 O5 64 63 18 32 0 155.975 0.000 0.000 0.000 0.000
C3 C2 #1 S2 #20 O6 64 63 18 32 0 27.170 0.000 0.000 0.000 0.000
C3 C4 #3 C5 #4 N2 64 64 63 45 0 -179.066 0.002 0.000 7.000 0.000
C3 C4 #3 C5 #4 S1 64 64 63 44 0 0.464 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 S1 64 64 63 44 0 3.074 0.020 0.000 7.000 0.000
C4 C3 #2 C2 #1 S2 64 64 63 18 0 -175.574 0.042 0.000 7.000 0.000
C4 C3 #2 N1 #11 O1 64 64 45 32 0 -130.207 1.050 0.000 1.800 0.000
C4 C3 #2 N1 #11 O2 64 64 45 32 0 45.667 0.921 0.000 1.800 0.000
C4 C5 #4 N2 #12 O3 64 63 45 32 0 -1.040 0.001 0.000 1.800 0.000
C4 C5 #4 N2 #12 O4 64 63 45 32 0 178.458 0.001 0.000 1.800 0.000
C5 C4 #3 C3 #2 N1 63 64 64 45 0 177.860 0.010 0.000 7.000 0.000
C5 S1 #19 C2 #1 S2 63 44 63 18 0 176.493 0.026 0.000 7.000 0.000
C6 C7 #6 C8 #7 C9 37 37 37 37 0 0.540 0.001 0.000 7.000 0.000
C6 C7 #6 C8 #7 H8 37 37 37 5 0 179.889 0.000 0.000 7.000 0.000
C6 C11 #10 C10 #9 C9 37 37 37 37 0 -0.745 0.001 0.000 7.000 0.000
C6 C11 #10 C10 #9 H10 37 37 37 5 0 179.556 0.000 0.000 7.000 0.000
C6 S2 #20 C2 #1 S1 37 18 63 44 0 92.658 0.000 0.000 0.000 0.000
C7 C6 #5 C11 #10 C10 37 37 37 37 0 1.749 0.007 0.000 7.000 0.000
C7 C6 #5 C11 #10 H11 37 37 37 5 0 -178.496 0.005 0.000 7.000 0.000
C7 C6 #5 S2 #20 O5 37 37 18 32 0 35.771 -0.701 -0.173 -0.965 -0.610
C7 C6 #5 S2 #20 O6 37 37 18 32 0 169.643 -0.076 -0.173 -0.965 -0.610
C7 C8 #7 C9 #8 C10 37 37 37 37 0 0.450 0.000 0.000 7.000 0.000
C7 C8 #7 C9 #8 H9 37 37 37 5 0 179.766 0.000 0.000 7.000 0.000
C8 C7 #6 C6 #5 C11 37 37 37 37 0 -1.648 0.006 0.000 7.000 0.000
C8 C7 #6 C6 #5 S2 37 37 37 18 0 -179.346 0.001 0.000 7.000 0.000
C8 C9 #8 C10 #9 C11 37 37 37 37 0 -0.348 0.000 0.000 7.000 0.000
C8 C9 #8 C10 #9 H10 37 37 37 5 0 179.352 0.001 0.000 7.000 0.000
C9 C8 #7 C7 #6 H7 37 37 37 5 0 -178.518 0.005 0.000 7.000 0.000
C9 C10 #9 C11 #10 H11 37 37 37 5 0 179.496 0.001 0.000 7.000 0.000
C10 C9 #8 C8 #7 H8 37 37 37 5 0 -178.901 0.003 0.000 7.000 0.000
C10 C11 #10 C6 #5 S2 37 37 37 18 0 179.425 0.001 0.000 7.000 0.000
C11 C6 #5 C7 #6 H7 37 37 37 5 0 177.392 0.014 0.000 7.000 0.000
C11 C6 #5 S2 #20 O5 37 37 18 32 0 -141.938 -0.815 -0.173 -0.965 -0.610
C11 C6 #5 S2 #20 O6 37 37 18 32 0 -8.066 -0.774 -0.173 -0.965 -0.610
C11 C10 #9 C9 #8 H9 37 37 37 5 0 -179.665 0.000 0.000 7.000 0.000
N1 C3 #2 C2 #1 S1 45 64 63 44 0 -177.083 0.018 0.000 7.000 0.000
N1 C3 #2 C2 #1 S2 45 64 63 18 0 4.268 0.039 0.000 7.000 0.000
N1 C3 #2 C4 #3 H4 45 64 64 5 0 -1.212 0.003 0.000 7.000 0.000
N2 C5 #4 C4 #3 H4 45 63 64 5 0 0.011 0.000 0.000 7.000 0.000
O3 N2 #12 C5 #4 S1 32 45 63 44 0 179.464 0.000 0.000 1.800 0.000
O4 N2 #12 C5 #4 S1 32 45 63 44 0 -1.038 0.001 0.000 1.800 0.000
O5 S2 #20 C2 #1 S1 32 18 63 44 0 -22.611 0.000 0.000 0.000 0.000
O6 S2 #20 C2 #1 S1 32 18 63 44 0 -151.416 0.000 0.000 0.000 0.000
S1 C5 #4 C4 #3 H4 44 63 64 5 0 179.542 0.000 0.000 7.000 0.000
S2 C6 #5 C7 #6 H7 18 37 37 5 0 -0.305 0.000 0.000 7.000 0.000
S2 C6 #5 C11 #10 H11 18 37 37 5 0 -0.821 0.001 0.000 7.000 0.000
H7 C7 #6 C8 #7 H8 5 37 37 5 0 0.832 0.001 0.000 7.000 0.000
H8 C8 #7 C9 #8 H9 5 37 37 5 0 0.415 0.000 0.000 7.000 0.000
H9 C9 #8 C10 #9 H10 5 37 37 5 0 0.035 0.000 0.000 7.000 0.000
H10 C10 #9 C11 #10 H11 5 37 37 5 0 -0.203 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.7660
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
51.947 24.286 57.349 -33.063 28.667 -1.006
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #5 C3 #2 3.761 -0.013 0.262 -0.275 -0.046 4.193 0.068
C7 #6 C2 #1 3.505 0.167 0.602 -0.435 0.231 4.193 0.068
C7 #6 C3 #2 4.549 -0.056 0.024 -0.080 -0.856 4.193 0.068
C8 #7 C2 #1 4.746 -0.047 0.013 -0.060 0.228 4.193 0.068
C9 #8 C6 #5 2.782 4.140 6.047 -1.907 0.119 4.193 0.068
C10 #9 C7 #6 2.796 3.938 5.784 -1.845 1.969 4.193 0.068
C11 #10 C2 #1 3.769 -0.016 0.256 -0.272 0.215 4.193 0.068
C11 #10 C3 #2 4.330 -0.065 0.045 -0.110 -0.898 4.193 0.068
C11 #10 C8 #7 2.798 3.912 5.749 -1.837 1.967 4.193 0.068
N1 #11 C5 #4 3.687 -0.011 0.272 -0.284 7.687 4.115 0.069
N1 #11 C6 #5 4.044 -0.069 0.086 -0.155 -0.702 4.115 0.069
N1 #11 C11 #10 4.150 -0.069 0.062 -0.131 -11.397 4.115 0.069
N2 #12 C2 #1 3.875 -0.057 0.148 -0.205 -1.340 4.115 0.069
N2 #12 C3 #2 3.715 -0.022 0.248 -0.270 5.016 4.115 0.069
O1 #13 C2 #1 2.904 1.311 2.260 -0.949 0.964 3.955 0.064
O1 #13 C4 #3 3.478 0.019 0.316 -0.297 5.507 3.955 0.064
O1 #13 C5 #4 4.497 -0.043 0.012 -0.055 -4.557 3.955 0.064
O1 #13 C6 #5 3.464 0.027 0.332 -0.305 0.442 3.955 0.064
O1 #13 C10 #9 4.208 -0.057 0.029 -0.086 6.083 3.955 0.064
O1 #13 C11 #10 3.219 0.280 0.770 -0.490 7.923 3.955 0.064
O2 #14 C2 #1 3.443 0.039 0.356 -0.317 0.816 3.955 0.064
O2 #14 C4 #3 2.926 1.196 2.101 -0.905 6.528 3.955 0.064
O2 #14 C5 #4 4.214 -0.057 0.028 -0.085 -4.860 3.955 0.064
O3 #15 C3 #2 4.204 -0.057 0.029 -0.086 -3.207 3.955 0.064
O3 #15 C4 #3 2.804 1.980 3.167 -1.187 6.807 3.955 0.064
O4 #16 C2 #1 4.429 -0.046 0.015 -0.061 0.848 3.955 0.064
O4 #16 C4 #3 3.595 -0.027 0.212 -0.240 5.330 3.955 0.064
O5 #17 C3 #2 3.914 -0.064 0.074 -0.138 -3.227 3.955 0.064
O5 #17 C5 #4 4.551 -0.041 0.010 -0.051 -5.630 3.955 0.064
O5 #17 C7 #6 3.016 0.802 1.548 -0.746 7.921 3.955 0.064
O5 #17 C8 #7 4.373 -0.049 0.017 -0.067 7.320 3.955 0.064
O5 #17 C11 #10 3.811 -0.061 0.103 -0.164 6.290 3.955 0.064
O6 #18 C3 #2 3.137 0.442 1.020 -0.578 -4.013 3.955 0.064
O6 #18 C4 #3 4.498 -0.043 0.012 -0.055 7.119 3.955 0.064
O6 #18 C7 #6 3.909 -0.064 0.075 -0.139 6.134 3.955 0.064
O6 #18 C10 #9 4.362 -0.050 0.018 -0.068 7.339 3.955 0.064
O6 #18 C11 #10 2.970 0.986 1.807 -0.822 8.040 3.955 0.064
O6 #18 N1 #11 3.034 0.535 1.191 -0.657 -67.263 3.850 0.070
O6 #18 O1 #13 2.927 0.376 0.982 -0.606 37.705 3.620 0.076
O6 #18 O2 #14 3.796 -0.070 0.041 -0.112 29.186 3.620 0.076
S1 #19 C6 #5 3.846 -0.027 0.515 -0.542 0.046 4.286 0.134
S1 #19 C7 #6 3.920 -0.070 0.408 -0.478 1.004 4.286 0.134
S1 #19 C8 #7 5.138 -0.069 0.012 -0.081 0.768 4.286 0.134
S1 #19 C11 #10 5.034 -0.077 0.016 -0.093 0.784 4.286 0.134
S1 #19 N1 #11 3.950 -0.106 0.305 -0.411 -4.786 4.215 0.134
S1 #19 O1 #13 4.486 -0.093 0.034 -0.128 3.046 4.075 0.120
S1 #19 O2 #14 4.767 -0.070 0.015 -0.086 2.868 4.075 0.120
S1 #19 O3 #15 3.840 -0.100 0.254 -0.354 2.664 4.075 0.120
S1 #19 O4 #16 2.918 3.291 5.368 -2.077 3.490 4.075 0.120
S1 #19 O5 #17 3.023 2.152 3.811 -1.659 4.214 4.075 0.120
S1 #19 O6 #18 4.069 -0.120 0.122 -0.242 3.144 4.075 0.120
S2 #20 C4 #3 4.095 -0.133 0.136 -0.269 -12.357 4.100 0.133
S2 #20 C5 #4 4.182 -0.131 0.104 -0.234 9.682 4.100 0.133
S2 #20 C8 #7 4.038 -0.133 0.162 -0.295 -12.529 4.100 0.133
S2 #20 C9 #8 4.551 -0.100 0.034 -0.134 -14.842 4.100 0.133
S2 #20 C10 #9 4.045 -0.133 0.159 -0.291 -12.508 4.100 0.133
S2 #20 N1 #11 3.370 0.303 1.169 -0.865 95.952 4.013 0.139
S2 #20 O1 #13 3.298 0.136 0.853 -0.718 -70.707 3.830 0.136
S2 #20 O2 #14 4.368 -0.090 0.024 -0.114 -53.585 3.830 0.136
H4 #21 C2 #1 3.374 0.000 0.105 -0.105 -0.240 3.793 0.025
H4 #21 N1 #11 2.869 0.236 0.508 -0.272 12.297 3.667 0.028
H4 #21 N2 #12 2.857 0.252 0.532 -0.279 12.335 3.667 0.028
H4 #21 O2 #14 2.890 0.039 0.226 -0.187 -8.810 3.368 0.034
H4 #21 O3 #15 2.649 0.271 0.598 -0.327 -9.596 3.368 0.034
H4 #21 S1 #19 3.614 -0.026 0.127 -0.154 -0.816 3.929 0.044
H7 #22 C2 #1 3.458 -0.012 0.078 -0.090 -0.312 3.793 0.025
H7 #22 C9 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H7 #22 C10 #9 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H7 #22 C11 #10 3.420 -0.007 0.089 -0.096 -1.615 3.793 0.025
H7 #22 O5 #17 2.709 0.186 0.470 -0.283 -11.736 3.368 0.034
H7 #22 S1 #19 3.410 0.032 0.256 -0.224 -1.152 3.929 0.044
H7 #22 S2 #20 2.890 0.372 0.859 -0.487 17.421 3.643 0.054
H8 #23 C6 #5 3.402 -0.005 0.095 -0.100 -0.097 3.793 0.025
H8 #23 C10 #9 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025
H8 #23 C11 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H8 #23 H7 #22 2.474 0.057 0.199 -0.141 2.220 2.970 0.022
H9 #24 C6 #5 3.870 -0.024 0.019 -0.043 -0.114 3.793 0.025
H9 #24 C7 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #24 C11 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #24 H8 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H10 #25 C6 #5 3.398 -0.004 0.096 -0.101 -0.098 3.793 0.025
H10 #25 C7 #6 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H10 #25 C8 #7 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #25 H9 #24 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H11 #26 C2 #1 3.916 -0.024 0.016 -0.040 -0.276 3.793 0.025
H11 #26 C7 #6 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H11 #26 C8 #7 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025
H11 #26 C9 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H11 #26 N1 #11 3.756 -0.027 0.020 -0.047 12.578 3.667 0.028
H11 #26 O1 #13 2.764 0.127 0.376 -0.249 -9.206 3.368 0.034
H11 #26 O6 #18 2.579 0.405 0.794 -0.389 -12.317 3.368 0.034
H11 #26 S2 #20 2.911 0.328 0.793 -0.465 17.296 3.643 0.054
H11 #26 H10 #25 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,2'-ANHYDRO-1-BETA-D-ARABINOFURANOSYL-6-METHYLURACIL HEMIH 981051410
New Structure Name/Conformational Index: DIPDAH10
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 6
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 3
SUBRING 2 has 2 PI electrons
PI PAIR ON SP2-N 6
SUBRING 3 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O41 #1 O=CN O21 #2 OC=N O11 #3 OR O31 #4 OR
O51 #5 OR N11 #6 NC=N N31 #7 N=C C11 #8 CR
C21 #9 C=N C41 #10 C=ON C51 #11 C=C C61 #12 C=C
C12 #13 CR C22 #14 CR C32 #15 CR C42 #16 CR
C52 #17 CR H11 #18 HC H21 #19 HC H31 #20 HC
H51 #21 HC H12 #22 HC H22 #23 HC H32 #24 HC
H42 #25 HC H52 #26 HC H520 #27 HC H322 #28 HOR
H522 #29 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O41 #1 7 O21 #2 6 O11 #3 6 O31 #4 6
O51 #5 6 N11 #6 40 N31 #7 9 C11 #8 1
C21 #9 3 C41 #10 3 C51 #11 2 C61 #12 2
C12 #13 1 C22 #14 1 C32 #15 1 C42 #16 1
C52 #17 1 H11 #18 5 H21 #19 5 H31 #20 5
H51 #21 5 H12 #22 5 H22 #23 5 H32 #24 5
H42 #25 5 H52 #26 5 H520 #27 5 H322 #28 21
H522 #29 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O41 #1 0.000 O21 #2 0.000 O11 #3 0.000 O31 #4 0.000
O51 #5 0.000 N11 #6 0.000 N31 #7 0.000 C11 #8 0.000
C21 #9 0.000 C41 #10 0.000 C51 #11 0.000 C61 #12 0.000
C12 #13 0.000 C22 #14 0.000 C32 #15 0.000 C42 #16 0.000
C52 #17 0.000 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000
H51 #21 0.000 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000
H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.000
H522 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O41 #1 -0.570 O21 #2 -0.430 O11 #3 -0.560 O31 #4 -0.680
O51 #5 -0.680 N11 #6 -0.519 N31 #7 -0.661 C11 #8 0.138
C21 #9 0.650 C41 #10 0.767 C51 #11 -0.136 C61 #12 -0.038
C12 #13 0.649 C22 #14 0.280 C32 #15 0.280 C42 #16 0.280
C52 #17 0.280 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000
H51 #21 0.150 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000
H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.400
H522 #29 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 7.20479
Bond Stretching 1.66363
Angle Bending 13.71498
Out-of-Plane Bending 0.00228
Stretch-Bend 0.36522
Bond Torsion
Rotatable Bonds 0.04871
Ring Bonds 18.58264
Total Torsion 18.63135
Nonbonded
vdW Repulsion 46.87946
vdW Attraction -30.41744
Net vdW 16.46203
Electrostatic -43.63470
RMS gradient = 3.52E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O41 #1 C41 #10 7 3 0 1.228 1.222 0.006 0.028 12.950
O21 #2 C21 #9 6 3 0 1.362 1.355 0.007 0.022 5.801
O21 #2 C22 #14 6 1 0 1.437 1.418 0.019 0.126 5.047
O11 #3 C12 #13 6 1 0 1.431 1.418 0.013 0.056 5.047
O11 #3 C42 #16 6 1 0 1.442 1.418 0.024 0.201 5.047
O31 #4 C32 #15 6 1 0 1.442 1.418 0.024 0.193 5.047
O31 #4 H322 #28 6 21 0 0.974 0.972 0.002 0.002 7.794
O51 #5 C52 #17 6 1 0 1.416 1.418 -0.002 0.001 5.047
O51 #5 H522 #29 6 21 0 0.974 0.972 0.002 0.001 7.794
N11 #6 C21 #9 40 3 0 1.365 1.370 -0.005 0.011 6.110
N11 #6 C61 #12 40 2 0 1.379 1.370 0.009 0.038 6.110
N11 #6 C12 #13 40 1 0 1.435 1.446 -0.011 0.046 4.922
N31 #7 C21 #9 9 3 0 1.285 1.290 -0.005 0.019 10.077
N31 #7 C41 #10 9 3 1 1.378 1.364 0.014 0.083 6.273
C11 #8 C61 #12 1 2 0 1.499 1.482 0.017 0.090 4.539
C11 #8 H11 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #8 H21 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #8 H31 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C41 #10 C51 #11 3 2 1 1.497 1.468 0.029 0.256 4.565
C51 #11 C61 #12 2 2 0 1.343 1.333 0.010 0.069 9.505
C51 #11 H51 #21 2 5 0 1.082 1.083 -0.001 0.001 5.170
C12 #13 C22 #14 1 1 0 1.521 1.508 0.013 0.052 4.258
C12 #13 H12 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C22 #14 C32 #15 1 1 0 1.517 1.508 0.009 0.023 4.258
C22 #14 H22 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C32 #15 C42 #16 1 1 0 1.530 1.508 0.022 0.136 4.258
C32 #15 H32 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C42 #16 C52 #17 1 1 0 1.534 1.508 0.026 0.194 4.258
C42 #16 H42 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C52 #17 H52 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C52 #17 H520 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.6636
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C21 O21 #2 C22 3 6 1 0 107.915 108.055 -0.140 0.000 0.923
C12 O11 #3 C42 1 6 1 0 109.067 106.926 2.141 0.119 1.197
C32 O31 #4 H322 1 6 21 0 109.177 106.503 2.674 0.122 0.793
C52 O51 #5 H522 1 6 21 0 108.069 106.503 1.566 0.042 0.793
C21 N11 #6 C61 3 40 2 0 119.501 121.660 -2.159 0.102 0.981
C21 N11 #6 C12 3 40 1 0 110.965 118.319 -7.354 1.255 1.007
C61 N11 #6 C12 2 40 1 0 129.529 118.873 10.656 2.299 0.998
C21 N31 #7 C41 3 9 3 1 116.606 111.488 5.118 0.667 1.204
C61 C11 #8 H11 2 1 5 0 110.605 110.292 0.313 0.001 0.632
C61 C11 #8 H21 2 1 5 0 111.826 110.292 1.534 0.032 0.632
C61 C11 #8 H31 2 1 5 0 110.562 110.292 0.270 0.001 0.632
H11 C11 #8 H21 5 1 5 0 107.533 108.836 -1.303 0.019 0.516
H11 C11 #8 H31 5 1 5 0 108.686 108.836 -0.150 0.000 0.516
H21 C11 #8 H31 5 1 5 0 107.495 108.836 -1.341 0.021 0.516
O21 C21 #9 N11 6 3 40 0 111.454 113.565 -2.111 0.136 1.371
O21 C21 #9 N31 6 3 9 0 121.159 119.478 1.681 0.078 1.275
N11 C21 #9 N31 40 3 9 0 127.384 128.078 -0.694 0.009 0.844
O41 C41 #10 N31 7 3 9 1 123.424 127.084 -3.660 0.346 1.147
O41 C41 #10 C51 7 3 2 1 117.824 122.623 -4.799 0.488 0.936
N31 C41 #10 C51 9 3 2 2 118.752 111.408 7.344 1.256 1.120
C41 C51 #11 C61 3 2 2 1 119.936 111.297 8.639 0.838 0.545
C41 C51 #11 H51 3 2 5 1 116.087 117.291 -1.204 0.016 0.487
C61 C51 #11 H51 2 2 5 0 123.976 121.004 2.972 0.101 0.535
N11 C61 #12 C11 40 2 1 0 120.071 118.515 1.556 0.052 0.982
N11 C61 #12 C51 40 2 2 0 117.812 126.830 -9.018 1.465 0.773
C11 C61 #12 C51 1 2 2 0 122.117 122.141 -0.024 0.000 0.672
O11 C12 #13 N11 6 1 40 0 112.546 110.779 1.767 0.093 1.371
O11 C12 #13 C22 6 1 1 0 109.615 108.133 1.482 0.047 0.992
O11 C12 #13 H12 6 1 5 0 108.419 108.577 -0.158 0.000 0.781
N11 C12 #13 C22 40 1 1 0 102.530 108.678 -6.148 0.976 1.130
N11 C12 #13 H12 40 1 5 0 111.961 109.870 2.091 0.068 0.719
C22 C12 #13 H12 1 1 5 0 111.712 110.549 1.163 0.019 0.636
O21 C22 #14 C12 6 1 1 0 106.945 108.133 -1.188 0.031 0.992
O21 C22 #14 C32 6 1 1 0 113.212 108.133 5.079 0.541 0.992
O21 C22 #14 H22 6 1 5 0 107.515 108.577 -1.062 0.019 0.781
C12 C22 #14 C32 1 1 1 0 104.391 109.608 -5.217 0.526 0.851
C12 C22 #14 H22 1 1 5 0 111.798 110.549 1.249 0.022 0.636
C32 C22 #14 H22 1 1 5 0 112.875 110.549 2.326 0.074 0.636
O31 C32 #15 C22 6 1 1 0 108.705 108.133 0.572 0.007 0.992
O31 C32 #15 C42 6 1 1 0 109.158 108.133 1.025 0.023 0.992
O31 C32 #15 H32 6 1 5 0 106.899 108.577 -1.678 0.049 0.781
C22 C32 #15 C42 1 1 1 0 105.485 109.608 -4.123 0.326 0.851
C22 C32 #15 H32 1 1 5 0 113.573 110.549 3.024 0.125 0.636
C42 C32 #15 H32 1 1 5 0 112.928 110.549 2.379 0.078 0.636
O11 C42 #16 C32 6 1 1 0 106.674 108.133 -1.459 0.047 0.992
O11 C42 #16 C52 6 1 1 0 110.359 108.133 2.226 0.106 0.992
O11 C42 #16 H42 6 1 5 0 106.088 108.577 -2.489 0.108 0.781
C32 C42 #16 C52 1 1 1 0 114.871 109.608 5.263 0.498 0.851
C32 C42 #16 H42 1 1 5 0 111.142 110.549 0.593 0.005 0.636
C52 C42 #16 H42 1 1 5 0 107.383 110.549 -3.166 0.143 0.636
O51 C52 #17 C42 6 1 1 0 111.855 108.133 3.722 0.293 0.992
O51 C52 #17 H52 6 1 5 0 107.843 108.577 -0.734 0.009 0.781
O51 C52 #17 H520 6 1 5 0 107.942 108.577 -0.635 0.007 0.781
C42 C52 #17 H52 1 1 5 0 109.919 110.549 -0.630 0.006 0.636
C42 C52 #17 H520 1 1 5 0 110.080 110.549 -0.469 0.003 0.636
H52 C52 #17 H520 5 1 5 0 109.125 108.836 0.289 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 13.7150
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C21 O21 #2 C22 3 6 1 0 107.915 -0.140 0.007 -0.001 0.252
C22 O21 #2 C21 1 6 3 0 107.915 -0.140 0.019 0.001 -0.153
C12 O11 #3 C42 1 6 1 0 109.067 2.141 0.013 0.021 0.309
C42 O11 #3 C12 1 6 1 0 109.067 2.141 0.024 0.040 0.309
C32 O31 #4 H322 1 6 21 0 109.177 2.674 0.024 0.041 0.256
H322 O31 #4 C32 21 6 1 0 109.177 2.674 0.002 0.002 0.143
C52 O51 #5 H522 1 6 21 0 108.069 1.566 -0.002 -0.002 0.256
H522 O51 #5 C52 21 6 1 0 108.069 1.566 0.002 0.001 0.143
C21 N11 #6 C61 3 40 2 0 119.501 -2.159 -0.005 0.008 0.300
C61 N11 #6 C21 2 40 3 0 119.501 -2.159 0.009 -0.015 0.300
C21 N11 #6 C12 3 40 1 0 110.965 -7.354 -0.005 0.028 0.300
C12 N11 #6 C21 1 40 3 0 110.965 -7.354 -0.011 0.062 0.300
C61 N11 #6 C12 2 40 1 0 129.529 10.656 0.009 0.075 0.300
C12 N11 #6 C61 1 40 2 0 129.529 10.656 -0.011 -0.090 0.300
C21 N31 #7 C41 3 9 3 1 116.606 5.118 -0.005 -0.020 0.300
C41 N31 #7 C21 3 9 3 1 116.606 5.118 0.014 0.053 0.300
C61 C11 #8 H11 2 1 5 0 110.605 0.313 0.017 0.003 0.234
H11 C11 #8 C61 5 1 2 0 110.605 0.313 0.002 0.000 0.088
C61 C11 #8 H21 2 1 5 0 111.826 1.534 0.017 0.015 0.234
H21 C11 #8 C61 5 1 2 0 111.826 1.534 0.002 0.001 0.088
C61 C11 #8 H31 2 1 5 0 110.562 0.270 0.017 0.003 0.234
H31 C11 #8 C61 5 1 2 0 110.562 0.270 0.002 0.000 0.088
H11 C11 #8 H21 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115
H21 C11 #8 H11 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115
H11 C11 #8 H31 5 1 5 0 108.686 -0.150 0.002 0.000 0.115
H31 C11 #8 H11 5 1 5 0 108.686 -0.150 0.002 0.000 0.115
H21 C11 #8 H31 5 1 5 0 107.495 -1.341 0.002 -0.001 0.115
H31 C11 #8 H21 5 1 5 0 107.495 -1.341 0.002 -0.001 0.115
O21 C21 #9 N11 6 3 40 0 111.454 -2.111 0.007 -0.012 0.300
N11 C21 #9 O21 40 3 6 0 111.454 -2.111 -0.005 0.008 0.300
O21 C21 #9 N31 6 3 9 0 121.159 1.681 0.007 0.009 0.300
N31 C21 #9 O21 9 3 6 0 121.159 1.681 -0.005 -0.007 0.300
N11 C21 #9 N31 40 3 9 0 127.384 -0.694 -0.005 0.002 0.260
N31 C21 #9 N11 9 3 40 0 127.384 -0.694 -0.005 0.006 0.680
O41 C41 #10 N31 7 3 9 2 123.424 -3.660 0.006 -0.015 0.300
N31 C41 #10 O41 9 3 7 2 123.424 -3.660 0.014 -0.038 0.300
O41 C41 #10 C51 7 3 2 1 117.824 -4.799 0.006 -0.053 0.794
C51 C41 #10 O41 2 3 7 1 117.824 -4.799 0.029 -0.074 0.214
N31 C41 #10 C51 9 3 2 3 118.752 7.344 0.014 0.076 0.300
C51 C41 #10 N31 2 3 9 3 118.752 7.344 0.029 0.159 0.300
C41 C51 #11 C61 3 2 2 2 119.936 8.639 0.029 0.070 0.112
C61 C51 #11 C41 2 2 3 2 119.936 8.639 0.010 0.034 0.155
C41 C51 #11 H51 3 2 5 1 116.087 -1.204 0.029 -0.023 0.264
H51 C51 #11 C41 5 2 3 1 116.087 -1.204 -0.001 0.001 0.156
C61 C51 #11 H51 2 2 5 0 123.976 2.972 0.010 0.016 0.207
H51 C51 #11 C61 5 2 2 0 123.976 2.972 -0.001 -0.002 0.157
N11 C61 #12 C11 40 2 1 0 120.071 1.556 0.009 0.011 0.300
C11 C61 #12 N11 1 2 40 0 120.071 1.556 0.017 0.020 0.300
N11 C61 #12 C51 40 2 2 0 117.812 -9.018 0.009 -0.083 0.390
C51 C61 #12 N11 2 2 40 0 117.812 -9.018 0.010 -0.067 0.289
C11 C61 #12 C51 1 2 2 0 122.117 -0.024 0.017 0.000 0.203
C51 C61 #12 C11 2 2 1 0 122.117 -0.024 0.010 0.000 0.207
O11 C12 #13 N11 6 1 40 0 112.546 1.767 0.013 0.017 0.300
N11 C12 #13 O11 40 1 6 0 112.546 1.767 -0.011 -0.015 0.300
O11 C12 #13 C22 6 1 1 0 109.615 1.482 0.013 0.020 0.417
C22 C12 #13 O11 1 1 6 0 109.615 1.482 0.013 0.009 0.173
O11 C12 #13 H12 6 1 5 0 108.419 -0.158 0.013 -0.002 0.436
H12 C12 #13 O11 5 1 6 0 108.419 -0.158 0.002 0.000 0.013
N11 C12 #13 C22 40 1 1 0 102.530 -6.148 -0.011 0.052 0.300
C22 C12 #13 N11 1 1 40 0 102.530 -6.148 0.013 -0.061 0.300
N11 C12 #13 H12 40 1 5 0 111.961 2.091 -0.011 -0.020 0.335
H12 C12 #13 N11 5 1 40 0 111.961 2.091 0.002 0.000 0.023
C22 C12 #13 H12 1 1 5 0 111.712 1.163 0.013 0.009 0.227
H12 C12 #13 C22 5 1 1 0 111.712 1.163 0.002 0.000 0.070
O21 C22 #14 C12 6 1 1 0 106.945 -1.188 0.019 -0.024 0.417
C12 C22 #14 O21 1 1 6 0 106.945 -1.188 0.013 -0.007 0.173
O21 C22 #14 C32 6 1 1 0 113.212 5.079 0.019 0.101 0.417
C32 C22 #14 O21 1 1 6 0 113.212 5.079 0.009 0.019 0.173
O21 C22 #14 H22 6 1 5 0 107.515 -1.062 0.019 -0.022 0.436
H22 C22 #14 O21 5 1 6 0 107.515 -1.062 0.003 0.000 0.013
C12 C22 #14 C32 1 1 1 0 104.391 -5.217 0.013 -0.036 0.206
C32 C22 #14 C12 1 1 1 0 104.391 -5.217 0.009 -0.024 0.206
C12 C22 #14 H22 1 1 5 0 111.798 1.249 0.013 0.009 0.227
H22 C22 #14 C12 5 1 1 0 111.798 1.249 0.003 0.001 0.070
C32 C22 #14 H22 1 1 5 0 112.875 2.326 0.009 0.012 0.227
H22 C22 #14 C32 5 1 1 0 112.875 2.326 0.003 0.001 0.070
O31 C32 #15 C22 6 1 1 0 108.705 0.572 0.024 0.014 0.417
C22 C32 #15 O31 1 1 6 0 108.705 0.572 0.009 0.002 0.173
O31 C32 #15 C42 6 1 1 0 109.158 1.025 0.024 0.025 0.417
C42 C32 #15 O31 1 1 6 0 109.158 1.025 0.022 0.010 0.173
O31 C32 #15 H32 6 1 5 0 106.899 -1.678 0.024 -0.043 0.436
H32 C32 #15 O31 5 1 6 0 106.899 -1.678 0.001 0.000 0.013
C22 C32 #15 C42 1 1 1 0 105.485 -4.123 0.009 -0.019 0.206
C42 C32 #15 C22 1 1 1 0 105.485 -4.123 0.022 -0.046 0.206
C22 C32 #15 H32 1 1 5 0 113.573 3.024 0.009 0.015 0.227
H32 C32 #15 C22 5 1 1 0 113.573 3.024 0.001 0.000 0.070
C42 C32 #15 H32 1 1 5 0 112.928 2.379 0.022 0.029 0.227
H32 C32 #15 C42 5 1 1 0 112.928 2.379 0.001 0.000 0.070
O11 C42 #16 C32 6 1 1 0 106.674 -1.459 0.024 -0.037 0.417
C32 C42 #16 O11 1 1 6 0 106.674 -1.459 0.022 -0.014 0.173
O11 C42 #16 C52 6 1 1 0 110.359 2.226 0.024 0.056 0.417
C52 C42 #16 O11 1 1 6 0 110.359 2.226 0.026 0.025 0.173
O11 C42 #16 H42 6 1 5 0 106.088 -2.489 0.024 -0.066 0.436
H42 C42 #16 O11 5 1 6 0 106.088 -2.489 0.003 0.000 0.013
C32 C42 #16 C52 1 1 1 0 114.871 5.263 0.022 0.059 0.206
C52 C42 #16 C32 1 1 1 0 114.871 5.263 0.026 0.070 0.206
C32 C42 #16 H42 1 1 5 0 111.142 0.593 0.022 0.007 0.227
H42 C42 #16 C32 5 1 1 0 111.142 0.593 0.003 0.000 0.070
C52 C42 #16 H42 1 1 5 0 107.383 -3.166 0.026 -0.047 0.227
H42 C42 #16 C52 5 1 1 0 107.383 -3.166 0.003 -0.002 0.070
O51 C52 #17 C42 6 1 1 0 111.855 3.722 -0.002 -0.006 0.417
C42 C52 #17 O51 1 1 6 0 111.855 3.722 0.026 0.042 0.173
O51 C52 #17 H52 6 1 5 0 107.843 -0.734 -0.002 0.001 0.436
H52 C52 #17 O51 5 1 6 0 107.843 -0.734 0.002 0.000 0.013
O51 C52 #17 H520 6 1 5 0 107.942 -0.635 -0.002 0.001 0.436
H520 C52 #17 O51 5 1 6 0 107.942 -0.635 0.002 0.000 0.013
C42 C52 #17 H52 1 1 5 0 109.919 -0.630 0.026 -0.009 0.227
H52 C52 #17 C42 5 1 1 0 109.919 -0.630 0.002 0.000 0.070
C42 C52 #17 H520 1 1 5 0 110.080 -0.469 0.026 -0.007 0.227
H520 C52 #17 C42 5 1 1 0 110.080 -0.469 0.002 0.000 0.070
H52 C52 #17 H520 5 1 5 0 109.125 0.289 0.002 0.000 0.115
H520 C52 #17 H52 5 1 5 0 109.125 0.289 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3652
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C21 N11 C61 C12 #13 3 40 2 1 0.756 0.000 -0.005
C21 N11 C12 C61 #12 3 40 1 2 -0.704 0.000 -0.005
C61 N11 C12 C21 #9 2 40 1 3 0.853 0.000 -0.005
O21 C21 N11 N31 #7 6 3 40 9 0.461 0.001 0.130
O21 C21 N31 N11 #6 6 3 9 40 -0.501 0.001 0.130
N11 C21 N31 O21 #2 40 3 9 6 0.540 0.001 0.130
O41 C41 N31 C51 #11 7 3 9 2 0.178 0.000 0.130
O41 C41 C51 N31 #7 7 3 2 9 -0.168 0.000 0.130
N31 C41 C51 O41 #1 9 3 2 7 0.169 0.000 0.130
C41 C51 C61 H51 #21 3 2 2 5 -0.268 0.000 0.012
C41 C51 H51 C61 #12 3 2 5 2 0.258 0.000 0.012
C61 C51 H51 C41 #10 2 2 5 3 -0.280 0.000 0.012
N11 C61 C11 C51 #11 40 2 1 2 -0.112 0.000 0.020
N11 C61 C51 C11 #8 40 2 2 1 0.110 0.000 0.020
C11 C61 C51 N11 #6 1 2 2 40 -0.114 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0023
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O41 C41 #10 N31 #7 C21 7 3 9 3 1 179.480 0.000 0.000 1.800 0.000
O41 C41 #10 C51 #11 C61 7 3 2 2 1 -179.928 0.000 0.362 1.978 0.000
O41 C41 #10 C51 #11 H51 7 3 2 5 1 -0.226 0.000 0.000 2.046 0.000
O21 C21 #9 N11 #6 C61 6 3 40 2 0 179.440 0.000 0.000 3.900 0.000
O21 C21 #9 N11 #6 C12 6 3 40 1 5 0.249 0.000 0.000 3.600 0.000
O21 C21 #9 N31 #7 C41 6 3 9 3 0 -179.425 0.002 0.000 16.000 0.000
O21 C22 #14 C12 #13 O11 6 1 1 6 0 -115.568 2.201 0.408 1.397 0.961
O21 C22 #14 C12 #13 N11 6 1 1 40 5 4.180 1.678 0.200 -0.800 1.500
O21 C22 #14 C12 #13 H12 6 1 1 5 0 124.237 0.865 -0.654 1.072 0.279
O21 C22 #14 C32 #15 O31 6 1 1 6 0 -143.167 1.192 0.408 1.397 0.961
O21 C22 #14 C32 #15 C42 6 1 1 1 0 99.876 1.777 -0.688 1.757 0.477
O21 C22 #14 C32 #15 H32 6 1 1 5 0 -24.314 -0.263 -0.654 1.072 0.279
O11 C12 #13 N11 #6 C21 6 1 40 3 0 114.924 0.246 0.000 0.000 0.250
O11 C12 #13 N11 #6 C61 6 1 40 2 0 -64.163 0.003 0.000 0.000 0.250
O11 C12 #13 C22 #14 C32 6 1 1 1 5 4.667 0.053 0.000 0.000 0.054
O11 C12 #13 C22 #14 H22 6 1 1 5 0 127.000 0.823 -0.654 1.072 0.279
O11 C42 #16 C32 #15 O31 6 1 1 6 0 -94.382 2.167 0.408 1.397 0.961
O11 C42 #16 C32 #15 C22 6 1 1 1 5 22.268 0.038 0.000 0.000 0.054
O11 C42 #16 C32 #15 H32 6 1 1 5 0 146.862 0.429 -0.654 1.072 0.279
O11 C42 #16 C52 #17 O51 6 1 1 6 0 -72.577 1.637 0.408 1.397 0.961
O11 C42 #16 C52 #17 H52 6 1 1 5 0 167.655 0.070 -0.654 1.072 0.279
O11 C42 #16 C52 #17 H520 6 1 1 5 0 47.423 0.062 -0.654 1.072 0.279
O31 C32 #15 C22 #14 C12 6 1 1 1 0 100.892 1.783 -0.688 1.757 0.477
O31 C32 #15 C22 #14 H22 6 1 1 5 0 -20.732 -0.294 -0.654 1.072 0.279
O31 C32 #15 C42 #16 C52 6 1 1 1 0 142.993 0.891 -0.688 1.757 0.477
O31 C32 #15 C42 #16 H42 6 1 1 5 0 20.831 -0.293 -0.654 1.072 0.279
O51 C52 #17 C42 #16 C32 6 1 1 1 0 48.043 0.443 -0.688 1.757 0.477
O51 C52 #17 C42 #16 H42 6 1 1 5 0 172.216 0.028 -0.654 1.072 0.279
N11 C21 #9 O21 #2 C22 40 3 6 1 5 2.603 0.007 0.000 3.600 0.000
N11 C21 #9 N31 #7 C41 40 3 9 3 0 1.206 0.007 0.000 16.000 0.000
N11 C61 #12 C11 #8 H11 40 2 1 5 0 63.003 0.000 0.000 0.000 0.000
N11 C61 #12 C11 #8 H21 40 2 1 5 0 -177.178 0.000 0.000 0.000 0.000
N11 C61 #12 C11 #8 H31 40 2 1 5 0 -57.435 0.000 0.000 0.000 0.000
N11 C61 #12 C51 #11 C41 40 2 2 3 0 -0.170 0.000 0.000 12.000 0.000
N11 C61 #12 C51 #11 H51 40 2 2 5 0 -179.847 0.000 0.000 12.000 0.000
N11 C12 #13 O11 #3 C42 40 1 6 1 0 -103.860 0.166 0.000 0.000 0.200
N11 C12 #13 C22 #14 C32 40 1 1 1 0 124.415 0.296 0.000 0.000 0.300
N11 C12 #13 C22 #14 H22 40 1 1 5 0 -113.252 0.291 0.000 0.000 0.300
N31 C21 #9 O21 #2 C22 9 3 6 1 0 -176.859 0.017 0.000 5.500 0.000
N31 C21 #9 N11 #6 C61 9 3 40 2 0 -1.140 0.002 0.000 3.900 0.000
N31 C21 #9 N11 #6 C12 9 3 40 1 0 179.669 0.000 0.000 3.900 0.000
N31 C41 #10 C51 #11 C61 9 3 2 2 1 0.264 0.777 0.296 1.514 0.481
N31 C41 #10 C51 #11 H51 9 3 2 5 1 179.966 0.000 -0.290 1.519 -0.470
C11 C61 #12 N11 #6 C21 1 2 40 3 0 -179.340 0.000 0.000 3.700 0.000
C11 C61 #12 N11 #6 C12 1 2 40 1 0 -0.319 0.000 0.000 3.700 0.000
C11 C61 #12 C51 #11 C41 1 2 2 3 0 179.701 0.000 0.000 12.000 0.000
C11 C61 #12 C51 #11 H51 1 2 2 5 0 0.024 0.000 0.000 12.000 0.000
C21 O21 #2 C22 #14 C12 3 6 1 1 5 -4.235 0.394 0.000 -0.200 0.400
C21 O21 #2 C22 #14 C32 3 6 1 1 0 -118.651 0.177 -0.547 0.000 0.320
C21 O21 #2 C22 #14 H22 3 6 1 5 0 115.978 -0.140 0.572 0.000 -0.304
C21 N11 #6 C61 #12 C51 3 40 2 2 0 0.534 0.000 0.000 3.700 0.000
C21 N11 #6 C12 #13 C22 3 40 1 1 5 -2.762 0.295 0.000 0.000 0.297
C21 N11 #6 C12 #13 H12 3 40 1 5 0 -122.646 0.249 0.000 0.000 0.250
C21 N31 #7 C41 #10 C51 3 9 3 2 1 -0.722 0.000 0.000 1.800 0.000
C51 C61 #12 N11 #6 C12 2 2 40 1 0 179.554 0.000 0.000 3.700 0.000
C51 C61 #12 C11 #8 H11 2 2 1 5 0 -116.865 -0.720 0.501 -0.410 -0.535
C51 C61 #12 C11 #8 H21 2 2 1 5 0 2.955 -0.032 0.501 -0.410 -0.535
C51 C61 #12 C11 #8 H31 2 2 1 5 0 122.697 -0.708 0.501 -0.410 -0.535
C61 N11 #6 C12 #13 C22 2 40 1 1 0 178.151 0.001 0.000 0.000 0.250
C61 N11 #6 C12 #13 H12 2 40 1 5 0 58.267 0.001 0.000 0.000 0.250
C12 O11 #3 C42 #16 C32 1 6 1 1 5 -19.793 -0.422 0.000 0.243 -0.596
C12 O11 #3 C42 #16 C52 1 6 1 1 0 105.617 1.104 -0.681 0.755 0.755
C12 O11 #3 C42 #16 H42 1 6 1 5 0 -138.364 0.661 0.571 0.319 0.570
C12 C22 #14 C32 #15 C42 1 1 1 1 5 -16.065 1.038 0.144 -0.547 1.126
C12 C22 #14 C32 #15 H32 1 1 1 5 0 -140.255 0.013 0.639 -0.630 0.264
C22 C12 #13 O11 #3 C42 1 1 6 1 5 9.552 -0.553 0.000 0.243 -0.596
C22 C32 #15 O31 #4 H322 1 1 6 21 0 -72.722 0.272 0.000 0.270 0.237
C22 C32 #15 C42 #16 C52 1 1 1 1 0 -100.357 0.953 0.103 0.681 0.332
C22 C32 #15 C42 #16 H42 1 1 1 5 0 137.480 0.009 0.639 -0.630 0.264
C32 C22 #14 C12 #13 H12 1 1 1 5 0 -115.528 -0.071 0.639 -0.630 0.264
C32 C42 #16 C52 #17 H52 1 1 1 5 0 -71.725 -0.124 0.639 -0.630 0.264
C32 C42 #16 C52 #17 H520 1 1 1 5 0 168.043 0.005 0.639 -0.630 0.264
C42 O11 #3 C12 #13 H12 1 6 1 5 0 131.735 0.791 0.571 0.319 0.570
C42 C32 #15 O31 #4 H322 1 1 6 21 0 41.862 0.170 0.000 0.270 0.237
C42 C32 #15 C22 #14 H22 1 1 1 5 0 -137.689 0.009 0.639 -0.630 0.264
C42 C52 #17 O51 #5 H522 1 1 6 21 0 176.325 0.003 0.000 0.270 0.237
C52 C42 #16 C32 #15 H32 1 1 1 5 0 24.238 0.676 0.639 -0.630 0.264
H12 C12 #13 C22 #14 H22 5 1 1 5 0 6.805 0.568 0.284 -1.386 0.314
H22 C22 #14 C32 #15 H32 5 1 1 5 0 98.121 -1.015 0.284 -1.386 0.314
H32 C32 #15 O31 #4 H322 5 1 6 21 0 164.312 0.046 0.596 -0.276 0.346
H32 C32 #15 C42 #16 H42 5 1 1 5 0 -97.925 -1.017 0.284 -1.386 0.314
H42 C42 #16 C52 #17 H52 5 1 1 5 0 52.448 -0.630 0.284 -1.386 0.314
H42 C42 #16 C52 #17 H520 5 1 1 5 0 -67.784 -0.979 0.284 -1.386 0.314
H52 C52 #17 O51 #5 H522 5 1 6 21 0 -62.695 0.218 0.596 -0.276 0.346
H520 C52 #17 O51 #5 H522 5 1 6 21 0 55.080 0.289 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 18.6314
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-27.124 16.462 46.879 -30.417 -43.635 0.049
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O11 #3 O21 #2 3.341 -0.061 0.169 -0.230 17.686 3.558 0.076
O31 #4 O21 #2 3.602 -0.076 0.065 -0.141 19.941 3.558 0.076
O31 #4 O11 #3 3.145 0.012 0.353 -0.341 29.686 3.558 0.076
O51 #5 O21 #2 2.953 0.221 0.733 -0.512 32.332 3.558 0.076
O51 #5 O11 #3 3.010 0.137 0.590 -0.453 30.994 3.558 0.076
N11 #6 O41 #1 3.960 -0.061 0.031 -0.092 24.500 3.717 0.070
N11 #6 O51 #5 3.135 0.164 0.614 -0.449 36.798 3.742 0.071
N31 #7 O51 #5 3.484 -0.062 0.146 -0.208 42.231 3.682 0.073
C11 #8 O11 #3 3.238 0.075 0.442 -0.366 -7.816 3.771 0.068
C11 #8 N31 #7 4.328 -0.050 0.016 -0.066 -6.930 3.867 0.069
C21 #9 O41 #1 3.411 -0.021 0.233 -0.255 -26.659 3.776 0.066
C21 #9 O11 #3 3.301 0.045 0.380 -0.335 -27.051 3.799 0.067
C21 #9 O51 #5 2.925 0.728 1.458 -0.730 -49.330 3.799 0.067
C21 #9 C11 #8 3.746 -0.058 0.137 -0.195 5.894 3.961 0.068
C41 #10 O21 #2 3.542 -0.050 0.162 -0.212 -22.857 3.799 0.067
C41 #10 O51 #5 4.141 -0.054 0.022 -0.076 -41.299 3.799 0.067
C41 #10 N11 #6 2.735 2.686 4.153 -1.467 -35.590 3.938 0.070
C41 #10 C11 #8 3.863 -0.066 0.093 -0.160 6.743 3.961 0.068
C51 #11 O21 #2 4.032 -0.061 0.046 -0.107 4.744 3.936 0.063
C51 #11 O11 #3 4.345 -0.048 0.017 -0.065 5.737 3.936 0.063
C51 #11 O51 #5 4.313 -0.050 0.019 -0.069 7.018 3.936 0.063
C51 #11 C21 #9 2.678 4.681 6.742 -2.061 -8.046 4.095 0.067
C61 #12 O41 #1 3.545 -0.022 0.211 -0.233 1.508 3.916 0.061
C61 #12 O21 #2 3.544 -0.017 0.232 -0.248 1.138 3.936 0.063
C61 #12 O11 #3 3.137 0.397 0.944 -0.547 1.672 3.936 0.063
C61 #12 O51 #5 3.877 -0.062 0.076 -0.138 2.196 3.936 0.063
C61 #12 N31 #7 2.830 2.177 3.447 -1.271 2.184 4.015 0.066
C12 #13 O31 #4 3.217 0.094 0.475 -0.381 -33.644 3.771 0.068
C12 #13 O51 #5 3.320 0.018 0.329 -0.312 -43.499 3.771 0.068
C12 #13 N31 #7 3.555 -0.041 0.199 -0.240 -29.639 3.867 0.069
C12 #13 C11 #8 3.050 0.676 1.387 -0.711 7.208 3.938 0.068
C12 #13 C41 #10 4.144 -0.063 0.038 -0.101 39.399 3.961 0.068
C12 #13 C51 #11 3.713 -0.031 0.213 -0.244 -5.825 4.075 0.067
C22 #14 O51 #5 3.239 0.075 0.440 -0.366 -19.225 3.771 0.068
C22 #14 N31 #7 3.490 -0.021 0.249 -0.271 -13.022 3.867 0.069
C22 #14 C11 #8 4.486 -0.045 0.012 -0.058 2.833 3.938 0.068
C22 #14 C41 #10 4.508 -0.045 0.013 -0.058 15.638 3.961 0.068
C22 #14 C51 #11 4.566 -0.048 0.015 -0.063 -2.732 4.075 0.067
C22 #14 C61 #12 3.671 -0.018 0.244 -0.263 -0.716 4.075 0.067
C32 #15 O51 #5 2.920 0.677 1.389 -0.712 -15.964 3.771 0.068
C32 #15 N11 #6 3.366 0.074 0.447 -0.373 -10.598 3.914 0.070
C32 #15 C21 #9 3.373 0.100 0.485 -0.385 13.242 3.961 0.068
C32 #15 C61 #12 4.641 -0.044 0.012 -0.057 -0.757 4.075 0.067
C42 #16 O21 #2 3.285 0.039 0.373 -0.333 -8.991 3.771 0.068
C42 #16 N11 #6 3.239 0.216 0.694 -0.478 -11.007 3.914 0.070
C42 #16 C21 #9 3.668 -0.046 0.178 -0.224 16.255 3.961 0.068
C42 #16 C61 #12 4.212 -0.064 0.043 -0.107 -0.833 4.075 0.067
C52 #17 O21 #2 3.678 -0.067 0.093 -0.160 -10.724 3.771 0.068
C52 #17 O31 #4 3.719 -0.068 0.081 -0.149 -12.583 3.771 0.068
C52 #17 N11 #6 3.633 -0.049 0.178 -0.227 -13.105 3.914 0.070
C52 #17 C21 #9 3.830 -0.065 0.104 -0.169 15.575 3.961 0.068
C52 #17 C61 #12 4.383 -0.057 0.026 -0.082 -0.801 4.075 0.067
C52 #17 C12 #13 3.303 0.152 0.577 -0.425 13.499 3.938 0.068
C52 #17 C22 #14 3.385 0.072 0.435 -0.363 5.684 3.938 0.068
H11 #18 O11 #3 2.754 0.107 0.347 -0.240 0.000 3.325 0.035
H11 #18 N11 #6 2.828 0.202 0.469 -0.266 0.000 3.563 0.030
H11 #18 C51 #11 3.186 0.054 0.206 -0.153 0.000 3.793 0.025
H11 #18 C12 #13 3.070 0.039 0.197 -0.158 0.000 3.599 0.028
H21 #19 N11 #6 3.410 -0.027 0.052 -0.079 0.000 3.563 0.030
H21 #19 C51 #11 2.624 0.987 1.517 -0.530 0.000 3.793 0.025
H31 #20 O11 #3 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H31 #20 N11 #6 2.791 0.250 0.540 -0.290 0.000 3.563 0.030
H31 #20 C51 #11 3.217 0.041 0.184 -0.143 0.000 3.793 0.025
H31 #20 C12 #13 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H51 #21 O41 #1 2.548 0.345 0.717 -0.372 -8.197 3.280 0.036
H51 #21 N11 #6 3.346 -0.024 0.066 -0.090 -5.711 3.563 0.030
H51 #21 N31 #7 3.419 -0.031 0.040 -0.071 -7.117 3.489 0.031
H51 #21 C11 #8 2.770 0.307 0.613 -0.307 1.831 3.599 0.028
H51 #21 C21 #9 3.755 -0.026 0.018 -0.044 8.508 3.633 0.027
H51 #21 H21 #19 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H12 #22 O21 #2 3.162 -0.031 0.067 -0.098 0.000 3.325 0.035
H12 #22 O31 #4 3.542 -0.031 0.016 -0.047 0.000 3.325 0.035
H12 #22 C11 #8 3.052 0.047 0.211 -0.164 0.000 3.599 0.028
H12 #22 C21 #9 3.081 0.046 0.206 -0.160 0.000 3.633 0.027
H12 #22 C61 #12 2.905 0.288 0.565 -0.277 0.000 3.793 0.025
H12 #22 C32 #15 3.129 0.018 0.158 -0.140 0.000 3.599 0.028
H12 #22 C42 #16 3.143 0.014 0.150 -0.136 0.000 3.599 0.028
H12 #22 H31 #20 2.611 0.006 0.106 -0.100 0.000 2.970 0.022
H22 #23 O11 #3 3.209 -0.034 0.055 -0.089 0.000 3.325 0.035
H22 #23 O31 #4 2.468 0.630 1.116 -0.486 0.000 3.325 0.035
H22 #23 N11 #6 3.023 0.049 0.222 -0.173 0.000 3.563 0.030
H22 #23 C21 #9 2.956 0.120 0.330 -0.210 0.000 3.633 0.027
H22 #23 C42 #16 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H22 #23 H12 #22 2.336 0.169 0.374 -0.205 0.000 2.970 0.022
H32 #24 O21 #2 2.586 0.329 0.689 -0.360 0.000 3.325 0.035
H32 #24 O11 #3 3.297 -0.035 0.039 -0.075 0.000 3.325 0.035
H32 #24 O51 #5 2.790 0.079 0.300 -0.221 0.000 3.325 0.035
H32 #24 C21 #9 3.648 -0.027 0.026 -0.053 0.000 3.633 0.027
H32 #24 C12 #13 3.300 -0.016 0.083 -0.099 0.000 3.599 0.028
H32 #24 C52 #17 2.676 0.490 0.873 -0.383 0.000 3.599 0.028
H32 #24 H22 #23 2.824 -0.019 0.041 -0.060 0.000 2.970 0.022
H42 #25 O31 #4 2.459 0.657 1.154 -0.497 0.000 3.325 0.035
H42 #25 O51 #5 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H42 #25 C12 #13 3.157 0.010 0.142 -0.132 0.000 3.599 0.028
H42 #25 C22 #14 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028
H42 #25 H32 #24 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022
H52 #26 O11 #3 3.377 -0.035 0.029 -0.064 0.000 3.325 0.035
H52 #26 C32 #15 2.931 0.120 0.333 -0.213 0.000 3.599 0.028
H52 #26 H32 #24 2.700 -0.009 0.071 -0.080 0.000 2.970 0.022
H52 #26 H42 #25 2.415 0.095 0.260 -0.165 0.000 2.970 0.022
H520 #27 O11 #3 2.611 0.284 0.622 -0.338 0.000 3.325 0.035
H520 #27 C12 #13 3.698 -0.027 0.020 -0.047 0.000 3.599 0.028
H520 #27 C32 #15 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028
H520 #27 H42 #25 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H322 #28 C12 #13 3.051 -0.024 0.081 -0.105 27.806 3.276 0.033
H322 #28 C22 #14 2.679 0.131 0.375 -0.244 10.221 3.276 0.033
H322 #28 C42 #16 2.465 0.492 0.909 -0.417 11.090 3.276 0.033
H322 #28 H22 #23 2.691 -0.020 0.034 -0.054 0.000 2.792 0.021
H322 #28 H32 #24 2.849 -0.021 0.016 -0.037 0.000 2.792 0.021
H322 #28 H42 #25 2.296 0.075 0.226 -0.151 0.000 2.792 0.021
H522 #29 C21 #9 3.602 -0.026 0.010 -0.037 23.644 3.299 0.033
H522 #29 C42 #16 3.279 -0.033 0.033 -0.066 8.378 3.276 0.033
H522 #29 H52 #26 2.297 0.074 0.224 -0.150 0.000 2.792 0.021
H522 #29 H520 #27 2.250 0.110 0.282 -0.172 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-(2-AMINO-4-IMIDAZOLYL)ETHYLAMINE DIPICRATE MONOHYDRATE (H 981051410
New Structure Name/Conformational Index: DIPDIP10
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N7 #1 NIM+ N8 #2 NIM+ N9 #3 NGD+ N10 #4 NR+
C13 #5 CIM+ C14 #6 C5 C15 #7 C5 C16 #8 CR
C17 #9 CR H5 #10 HIM+ H6 #11 HIM+ H7 #12 HGD+
H8 #13 HGD+ H9 #14 HC H10 #15 HC H11 #16 HC
H14 #17 HNR+ H15 #18 HNR+ H16 #19 HNR+ H17 #20 HC
H18 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N7 #1 81 N8 #2 81 N9 #3 56 N10 #4 34
C13 #5 80 C14 #6 78 C15 #7 78 C16 #8 1
C17 #9 1 H5 #10 36 H6 #11 36 H7 #12 36
H8 #13 36 H9 #14 5 H10 #15 5 H11 #16 5
H14 #17 36 H15 #18 36 H16 #19 36 H17 #20 5
H18 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N7 #1 0.333 N8 #2 0.333 N9 #3 0.333 N10 #4 1.000
C13 #5 0.000 C14 #6 0.000 C15 #7 0.000 C16 #8 0.000
C17 #9 0.000 H5 #10 0.000 H6 #11 0.000 H7 #12 0.000
H8 #13 0.000 H9 #14 0.000 H10 #15 0.000 H11 #16 0.000
H14 #17 0.000 H15 #18 0.000 H16 #19 0.000 H17 #20 0.000
H18 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N7 #1 -0.867 N8 #2 -0.867 N9 #3 -0.837 N10 #4 -0.853
C13 #5 1.070 C14 #6 0.200 C15 #7 0.182 C16 #8 0.168
C17 #9 0.503 H5 #10 0.450 H6 #11 0.450 H7 #12 0.450
H8 #13 0.450 H9 #14 0.150 H10 #15 0.000 H11 #16 0.000
H14 #17 0.450 H15 #18 0.450 H16 #19 0.450 H17 #20 0.000
H18 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -35.68079
Bond Stretching 1.27066
Angle Bending 3.82157
Out-of-Plane Bending 0.09093
Stretch-Bend 0.30099
Bond Torsion
Rotatable Bonds -1.64736
Ring Bonds 0.21422
Total Torsion -1.43314
Nonbonded
vdW Repulsion 10.61737
vdW Attraction -8.97659
Net vdW 1.64079
Electrostatic -41.37259
RMS gradient = 4.48E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N7 #1 C13 #5 81 80 0 1.325 1.335 -0.010 0.063 8.237
N7 #1 C15 #7 81 78 0 1.394 1.381 0.013 0.060 5.046
N7 #1 H5 #10 81 36 0 1.016 1.016 0.000 0.000 6.980
N8 #2 C13 #5 81 80 0 1.318 1.335 -0.017 0.188 8.237
N8 #2 C14 #6 81 78 0 1.375 1.381 -0.006 0.016 5.046
N8 #2 H6 #11 81 36 0 1.016 1.016 0.000 0.000 6.980
N9 #3 C13 #5 56 80 0 1.324 1.357 -0.033 0.558 6.470
N9 #3 H7 #12 56 36 0 1.014 1.017 -0.003 0.005 6.490
N9 #3 H8 #13 56 36 0 1.013 1.017 -0.004 0.009 6.490
N10 #4 C17 #9 34 1 0 1.490 1.480 0.010 0.028 3.844
N10 #4 H14 #17 34 36 0 1.034 1.028 0.006 0.016 6.163
N10 #4 H15 #18 34 36 0 1.032 1.028 0.004 0.007 6.163
N10 #4 H16 #19 34 36 0 1.029 1.028 0.001 0.000 6.163
C14 #6 C15 #7 78 78 0 1.378 1.374 0.004 0.006 5.573
C14 #6 H9 #14 78 5 0 1.077 1.080 -0.003 0.003 5.506
C15 #7 C16 #8 78 1 0 1.487 1.465 0.022 0.152 4.593
C16 #8 C17 #9 1 1 0 1.531 1.508 0.023 0.151 4.258
C16 #8 H10 #15 1 5 0 1.097 1.093 0.004 0.005 4.766
C16 #8 H11 #16 1 5 0 1.096 1.093 0.003 0.003 4.766
C17 #9 H17 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C17 #9 H18 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.2707
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C13 N7 #1 C15 80 81 78 0 110.888 110.556 0.332 0.002 0.957
C13 N7 #1 H5 80 81 36 0 122.338 124.787 -2.449 0.077 0.575
C15 N7 #1 H5 78 81 36 0 126.468 124.658 1.810 0.041 0.578
C13 N8 #2 C14 80 81 78 0 110.508 110.556 -0.048 0.000 0.957
C13 N8 #2 H6 80 81 36 0 124.153 124.787 -0.634 0.005 0.575
C14 N8 #2 H6 78 81 36 0 125.181 124.658 0.523 0.003 0.578
C13 N9 #3 H7 80 56 36 0 121.088 120.000 1.088 0.016 0.625
C13 N9 #3 H8 80 56 36 0 122.052 120.000 2.052 0.057 0.625
H7 N9 #3 H8 36 56 36 0 116.835 117.534 -0.699 0.005 0.450
C17 N10 #4 H14 1 34 36 0 109.849 111.206 -1.357 0.023 0.576
C17 N10 #4 H15 1 34 36 0 112.956 111.206 1.750 0.038 0.576
C17 N10 #4 H16 1 34 36 0 114.458 111.206 3.252 0.130 0.576
H14 N10 #4 H15 36 34 36 0 104.976 107.787 -2.811 0.102 0.578
H14 N10 #4 H16 36 34 36 0 105.607 107.787 -2.180 0.061 0.578
H15 N10 #4 H16 36 34 36 0 108.324 107.787 0.537 0.004 0.578
N7 C13 #5 N8 81 80 81 0 107.130 108.609 -1.479 0.058 1.205
N7 C13 #5 N9 81 80 56 0 126.541 126.038 0.503 0.006 1.003
N8 C13 #5 N9 81 80 56 0 126.329 126.038 0.291 0.002 1.003
N8 C14 #6 C15 81 78 78 0 106.908 105.130 1.778 0.089 1.302
N8 C14 #6 H9 81 78 5 0 118.127 109.881 8.246 0.761 0.542
C15 C14 #6 H9 78 78 5 0 134.952 128.000 6.952 0.550 0.546
N7 C15 #7 C14 81 78 78 0 104.446 105.130 -0.684 0.013 1.302
N7 C15 #7 C16 81 78 1 0 123.591 121.477 2.114 0.090 0.938
C14 C15 #7 C16 78 78 1 0 131.843 130.960 0.883 0.013 0.744
C15 C16 #8 C17 78 1 1 0 114.245 109.850 4.395 0.415 1.012
C15 C16 #8 H10 78 1 5 0 106.433 109.078 -2.645 0.100 0.640
C15 C16 #8 H11 78 1 5 0 109.308 109.078 0.230 0.001 0.640
C17 C16 #8 H10 1 1 5 0 108.585 110.549 -1.964 0.055 0.636
C17 C16 #8 H11 1 1 5 0 110.955 110.549 0.406 0.002 0.636
H10 C16 #8 H11 5 1 5 0 106.965 108.836 -1.871 0.040 0.516
N10 C17 #9 C16 34 1 1 0 112.707 106.493 6.214 0.955 1.179
N10 C17 #9 H17 34 1 5 0 106.884 106.224 0.660 0.008 0.872
N10 C17 #9 H18 34 1 5 0 105.181 106.224 -1.043 0.021 0.872
C16 C17 #9 H17 1 1 5 0 112.797 110.549 2.248 0.069 0.636
C16 C17 #9 H18 1 1 5 0 109.897 110.549 -0.652 0.006 0.636
H17 C17 #9 H18 5 1 5 0 109.028 108.836 0.192 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 3.8216
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C13 N7 #1 C15 80 81 78 0 110.888 0.332 -0.010 -0.004 0.419
C15 N7 #1 C13 78 81 80 0 110.888 0.332 0.013 0.004 0.366
C13 N7 #1 H5 80 81 36 0 122.338 -2.449 -0.010 0.027 0.422
H5 N7 #1 C13 36 81 80 0 122.338 -2.449 0.000 0.000 0.018
C15 N7 #1 H5 78 81 36 0 126.468 1.810 0.013 0.022 0.368
H5 N7 #1 C15 36 81 78 0 126.468 1.810 0.000 0.000 0.021
C13 N8 #2 C14 80 81 78 0 110.508 -0.048 -0.017 0.001 0.419
C14 N8 #2 C13 78 81 80 0 110.508 -0.048 -0.006 0.000 0.366
C13 N8 #2 H6 80 81 36 0 124.153 -0.634 -0.017 0.012 0.422
H6 N8 #2 C13 36 81 80 0 124.153 -0.634 0.000 0.000 0.018
C14 N8 #2 H6 78 81 36 0 125.181 0.523 -0.006 -0.003 0.368
H6 N8 #2 C14 36 81 78 0 125.181 0.523 0.000 0.000 0.021
C13 N9 #3 H7 80 56 36 0 121.088 1.088 -0.033 -0.027 0.300
H7 N9 #3 C13 36 56 80 0 121.088 1.088 -0.003 -0.001 0.100
C13 N9 #3 H8 80 56 36 0 122.052 2.052 -0.033 -0.052 0.300
H8 N9 #3 C13 36 56 80 0 122.052 2.052 -0.004 -0.002 0.100
H7 N9 #3 H8 36 56 36 0 116.835 -0.699 -0.003 0.001 0.101
H8 N9 #3 H7 36 56 36 0 116.835 -0.699 -0.004 0.001 0.101
C17 N10 #4 H14 1 34 36 0 109.849 -1.357 0.010 -0.006 0.160
H14 N10 #4 C17 36 34 1 0 109.849 -1.357 0.006 0.000 -0.009
C17 N10 #4 H15 1 34 36 0 112.956 1.750 0.010 0.007 0.160
H15 N10 #4 C17 36 34 1 0 112.956 1.750 0.004 0.000 -0.009
C17 N10 #4 H16 1 34 36 0 114.458 3.252 0.010 0.013 0.160
H16 N10 #4 C17 36 34 1 0 114.458 3.252 0.001 0.000 -0.009
H14 N10 #4 H15 36 34 36 0 104.976 -2.811 0.006 -0.004 0.087
H15 N10 #4 H14 36 34 36 0 104.976 -2.811 0.004 -0.002 0.087
H14 N10 #4 H16 36 34 36 0 105.607 -2.180 0.006 -0.003 0.087
H16 N10 #4 H14 36 34 36 0 105.607 -2.180 0.001 0.000 0.087
H15 N10 #4 H16 36 34 36 0 108.324 0.537 0.004 0.000 0.087
H16 N10 #4 H15 36 34 36 0 108.324 0.537 0.001 0.000 0.087
N7 C13 #5 N8 81 80 81 0 107.130 -1.479 -0.010 0.028 0.732
N8 C13 #5 N7 81 80 81 0 107.130 -1.479 -0.017 0.048 0.732
N7 C13 #5 N9 81 80 56 0 126.541 0.503 -0.010 -0.004 0.300
N9 C13 #5 N7 56 80 81 0 126.541 0.503 -0.033 -0.013 0.300
N8 C13 #5 N9 81 80 56 0 126.329 0.291 -0.017 -0.004 0.300
N9 C13 #5 N8 56 80 81 0 126.329 0.291 -0.033 -0.007 0.300
N8 C14 #6 C15 81 78 78 0 106.908 1.778 -0.006 -0.009 0.314
C15 C14 #6 N8 78 78 81 0 106.908 1.778 0.004 -0.007 -0.398
N8 C14 #6 H9 81 78 5 0 118.127 8.246 -0.006 -0.034 0.250
H9 C14 #6 N8 5 78 81 0 118.127 8.246 -0.003 -0.004 0.083
C15 C14 #6 H9 78 78 5 0 134.952 6.952 0.004 0.017 0.250
H9 C14 #6 C15 5 78 78 0 134.952 6.952 -0.003 -0.012 0.279
N7 C15 #7 C14 81 78 78 0 104.446 -0.684 0.013 -0.007 0.314
C14 C15 #7 N7 78 78 81 0 104.446 -0.684 0.004 0.003 -0.398
N7 C15 #7 C16 81 78 1 0 123.591 2.114 0.013 0.021 0.300
C16 C15 #7 N7 1 78 81 0 123.591 2.114 0.022 0.035 0.300
C14 C15 #7 C16 78 78 1 0 131.843 0.883 0.004 0.003 0.300
C16 C15 #7 C14 1 78 78 0 131.843 0.883 0.022 0.015 0.300
C15 C16 #8 C17 78 1 1 0 114.245 4.395 0.022 0.073 0.300
C17 C16 #8 C15 1 1 78 0 114.245 4.395 0.023 0.075 0.300
C15 C16 #8 H10 78 1 5 0 106.433 -2.645 0.022 -0.044 0.300
H10 C16 #8 C15 5 1 78 0 106.433 -2.645 0.004 -0.003 0.100
C15 C16 #8 H11 78 1 5 0 109.308 0.230 0.022 0.004 0.300
H11 C16 #8 C15 5 1 78 0 109.308 0.230 0.003 0.000 0.100
C17 C16 #8 H10 1 1 5 0 108.585 -1.964 0.023 -0.025 0.227
H10 C16 #8 C17 5 1 1 0 108.585 -1.964 0.004 -0.001 0.070
C17 C16 #8 H11 1 1 5 0 110.955 0.406 0.023 0.005 0.227
H11 C16 #8 C17 5 1 1 0 110.955 0.406 0.003 0.000 0.070
H10 C16 #8 H11 5 1 5 0 106.965 -1.871 0.004 -0.002 0.115
H11 C16 #8 H10 5 1 5 0 106.965 -1.871 0.003 -0.002 0.115
N10 C17 #9 C16 34 1 1 0 112.707 6.214 0.010 0.069 0.436
C16 C17 #9 N10 1 1 34 0 112.707 6.214 0.023 0.084 0.236
N10 C17 #9 H17 34 1 5 0 106.884 0.660 0.010 0.006 0.342
H17 C17 #9 N10 5 1 34 0 106.884 0.660 0.001 0.000 -0.003
N10 C17 #9 H18 34 1 5 0 105.181 -1.043 0.010 -0.009 0.342
H18 C17 #9 N10 5 1 34 0 105.181 -1.043 0.002 0.000 -0.003
C16 C17 #9 H17 1 1 5 0 112.797 2.248 0.023 0.029 0.227
H17 C17 #9 C16 5 1 1 0 112.797 2.248 0.001 0.001 0.070
C16 C17 #9 H18 1 1 5 0 109.897 -0.652 0.023 -0.008 0.227
H18 C17 #9 C16 5 1 1 0 109.897 -0.652 0.002 0.000 0.070
H17 C17 #9 H18 5 1 5 0 109.028 0.192 0.001 0.000 0.115
H18 C17 #9 H17 5 1 5 0 109.028 0.192 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3010
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C13 N7 C15 H5 #10 80 81 78 36 -5.044 0.009 0.016
C13 N7 H5 C15 #7 80 81 36 78 5.579 0.011 0.016
C15 N7 H5 C13 #5 78 81 36 80 -5.863 0.012 0.016
C13 N8 C14 H6 #11 80 81 78 36 3.616 0.005 0.016
C13 N8 H6 C14 #6 80 81 36 78 -4.094 0.006 0.016
C14 N8 H6 C13 #5 78 81 36 80 4.145 0.006 0.016
C13 N9 H7 H8 #13 80 56 36 36 1.589 0.001 0.020
C13 N9 H8 H7 #12 80 56 36 36 -1.606 0.001 0.020
H7 N9 H8 C13 #5 36 56 36 80 1.525 0.001 0.020
N7 C13 N8 N9 #3 81 80 81 56 -0.153 0.000 0.080
N7 C13 N9 N8 #2 81 80 56 81 0.182 0.000 0.080
N8 C13 N9 N7 #1 81 80 56 81 -0.182 0.000 0.080
N8 C14 C15 H9 #14 81 78 78 5 0.968 0.001 0.046
N8 C14 H9 C15 #7 81 78 5 78 -1.050 0.001 0.046
C15 C14 H9 N8 #2 78 78 5 81 1.309 0.002 0.046
N7 C15 C14 C16 #8 81 78 78 1 -2.977 0.009 0.045
N7 C15 C16 C14 #6 81 78 1 78 3.461 0.012 0.045
C14 C15 C16 N7 #1 78 78 1 81 -3.871 0.015 0.045
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0909
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N7 C13 #5 N8 #2 C14 81 80 81 78 0 -3.615 0.016 0.000 4.000 0.000
N7 C13 #5 N8 #2 H6 81 80 81 36 0 -179.244 0.001 0.000 4.000 0.000
N7 C13 #5 N9 #3 H7 81 80 56 36 0 179.288 0.001 0.000 4.800 0.000
N7 C13 #5 N9 #3 H8 81 80 56 36 0 1.164 0.002 0.000 4.800 0.000
N7 C15 #7 C14 #6 N8 81 78 78 81 0 -1.323 0.004 0.000 7.000 0.000
N7 C15 #7 C14 #6 H9 81 78 78 5 0 177.309 0.015 0.000 7.000 0.000
N7 C15 #7 C16 #8 C17 81 78 1 1 0 77.622 0.000 0.000 0.000 0.000
N7 C15 #7 C16 #8 H10 81 78 1 5 0 -42.197 0.000 0.000 0.000 0.000
N7 C15 #7 C16 #8 H11 81 78 1 5 0 -157.391 0.000 0.000 0.000 0.000
N8 C13 #5 N7 #1 C15 81 80 81 78 0 2.750 0.009 0.000 4.000 0.000
N8 C13 #5 N7 #1 H5 81 80 81 36 0 176.777 0.013 0.000 4.000 0.000
N8 C13 #5 N9 #3 H7 81 80 56 36 0 -0.938 0.001 0.000 4.800 0.000
N8 C13 #5 N9 #3 H8 81 80 56 36 0 -179.063 0.001 0.000 4.800 0.000
N8 C14 #6 C15 #7 C16 81 78 78 1 0 -177.326 0.015 0.000 7.000 0.000
N9 C13 #5 N7 #1 C15 56 80 81 78 0 -177.441 0.008 0.000 4.000 0.000
N9 C13 #5 N7 #1 H5 56 80 81 36 0 -3.414 0.014 0.000 4.000 0.000
N9 C13 #5 N8 #2 C14 56 80 81 78 0 176.575 0.014 0.000 4.000 0.000
N9 C13 #5 N8 #2 H6 56 80 81 36 0 0.946 0.001 0.000 4.000 0.000
N10 C17 #9 C16 #8 C15 34 1 1 78 0 85.026 0.111 0.000 0.000 0.300
N10 C17 #9 C16 #8 H10 34 1 1 5 0 -156.369 0.037 0.692 -0.530 0.278
N10 C17 #9 C16 #8 H11 34 1 1 5 0 -39.084 0.479 0.692 -0.530 0.278
C13 N7 #1 C15 #7 C14 80 81 78 78 0 -0.840 0.001 0.000 4.000 0.000
C13 N7 #1 C15 #7 C16 80 81 78 1 0 175.586 0.024 0.000 4.000 0.000
C13 N8 #2 C14 #6 C15 80 81 78 78 0 3.113 0.012 0.000 4.000 0.000
C13 N8 #2 C14 #6 H9 80 81 78 5 0 -175.790 0.022 0.000 4.000 0.000
C14 C15 #7 N7 #1 H5 78 78 81 36 0 -174.563 0.036 0.000 4.000 0.000
C14 C15 #7 C16 #8 C17 78 78 1 1 0 -107.026 0.000 0.000 0.000 0.000
C14 C15 #7 C16 #8 H10 78 78 1 5 0 133.155 0.000 0.000 0.000 0.000
C14 C15 #7 C16 #8 H11 78 78 1 5 0 17.961 0.000 0.000 0.000 0.000
C15 C14 #6 N8 #2 H6 78 78 81 36 0 178.687 0.002 0.000 4.000 0.000
C15 C16 #8 C17 #9 H17 78 1 1 5 0 -36.131 0.103 0.000 0.000 0.300
C15 C16 #8 C17 #9 H18 78 1 1 5 0 -158.016 0.089 0.000 0.000 0.300
C16 C15 #7 N7 #1 H5 1 78 81 36 0 1.863 0.004 0.000 4.000 0.000
C16 C15 #7 C14 #6 H9 1 78 78 5 0 1.307 0.004 0.000 7.000 0.000
C16 C17 #9 N10 #4 H14 1 1 34 36 0 175.346 0.003 0.000 0.000 0.187
C16 C17 #9 N10 #4 H15 1 1 34 36 0 58.521 0.000 0.000 0.000 0.187
C16 C17 #9 N10 #4 H16 1 1 34 36 0 -66.072 0.005 0.000 0.000 0.187
H6 N8 #2 C14 #6 H9 36 81 78 5 0 -0.216 0.000 0.000 4.000 0.000
H10 C16 #8 C17 #9 H17 5 1 1 5 0 82.474 -1.105 0.284 -1.386 0.314
H10 C16 #8 C17 #9 H18 5 1 1 5 0 -39.411 -0.224 0.284 -1.386 0.314
H11 C16 #8 C17 #9 H17 5 1 1 5 0 -160.242 -0.073 0.284 -1.386 0.314
H11 C16 #8 C17 #9 H18 5 1 1 5 0 77.873 -1.089 0.284 -1.386 0.314
H14 N10 #4 C17 #9 H17 36 34 1 5 0 -60.186 0.000 0.000 0.000 0.259
H14 N10 #4 C17 #9 H18 36 34 1 5 0 55.624 0.003 0.000 0.000 0.259
H15 N10 #4 C17 #9 H17 36 34 1 5 0 -177.011 0.002 0.000 0.000 0.259
H15 N10 #4 C17 #9 H18 36 34 1 5 0 -61.201 0.000 0.000 0.000 0.259
H16 N10 #4 C17 #9 H17 36 34 1 5 0 58.396 0.000 0.000 0.000 0.259
H16 N10 #4 C17 #9 H18 36 34 1 5 0 174.206 0.006 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = -1.4331
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-41.379 1.641 10.617 -8.977 -41.373 -1.647
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N10 #4 N7 #1 4.279 -0.050 0.015 -0.064 56.702 3.791 0.071
C14 #6 N9 #3 3.494 0.020 0.317 -0.298 -11.760 3.975 0.064
C14 #6 N10 #4 3.912 -0.065 0.107 -0.172 -14.300 4.055 0.068
C15 #7 N9 #3 3.522 0.006 0.288 -0.283 -10.617 3.975 0.064
C15 #7 N10 #4 3.284 0.324 0.858 -0.534 -11.597 4.055 0.068
C16 #8 N8 #2 3.679 -0.065 0.109 -0.174 -9.724 3.819 0.068
C16 #8 C13 #5 3.654 -0.051 0.161 -0.212 12.086 3.914 0.068
C17 #9 N7 #1 3.307 0.054 0.402 -0.348 -32.344 3.819 0.068
C17 #9 C13 #5 4.460 -0.045 0.012 -0.057 39.626 3.914 0.068
C17 #9 C14 #6 3.612 0.005 0.297 -0.292 6.841 4.075 0.067
H5 #10 N8 #2 3.093 -0.036 0.045 -0.080 -30.901 3.146 0.036
H5 #10 N9 #3 2.665 0.063 0.275 -0.212 -34.543 3.146 0.036
H5 #10 C14 #6 3.178 -0.024 0.074 -0.098 6.944 3.403 0.031
H5 #10 C16 #8 2.852 0.020 0.183 -0.163 6.489 3.276 0.033
H5 #10 C17 #9 3.419 -0.031 0.019 -0.050 21.671 3.276 0.033
H6 #11 N7 #1 3.103 -0.036 0.043 -0.079 -30.803 3.146 0.036
H6 #11 N9 #3 2.682 0.052 0.255 -0.203 -34.326 3.146 0.036
H6 #11 C15 #7 3.192 -0.025 0.070 -0.095 6.291 3.403 0.031
H7 #12 N7 #1 3.268 -0.034 0.022 -0.056 -29.270 3.146 0.036
H7 #12 N8 #2 2.635 0.084 0.312 -0.228 -36.179 3.146 0.036
H7 #12 H6 #11 2.561 -0.021 0.028 -0.049 25.751 2.614 0.022
H8 #13 N7 #1 2.658 0.067 0.283 -0.216 -35.872 3.146 0.036
H8 #13 N8 #2 3.265 -0.034 0.022 -0.056 -29.298 3.146 0.036
H8 #13 H5 #10 2.559 -0.021 0.028 -0.050 25.770 2.614 0.022
H9 #14 N7 #1 3.263 -0.030 0.057 -0.087 -9.774 3.409 0.033
H9 #14 C13 #5 3.203 -0.007 0.109 -0.115 12.288 3.563 0.029
H9 #14 C16 #8 3.150 0.012 0.146 -0.134 1.961 3.599 0.028
H9 #14 H6 #11 2.471 0.003 0.096 -0.094 6.669 2.792 0.021
H10 #15 N7 #1 2.691 0.243 0.547 -0.304 0.000 3.409 0.033
H10 #15 N10 #4 3.409 -0.027 0.052 -0.079 0.000 3.563 0.030
H10 #15 C14 #6 3.319 0.011 0.128 -0.117 0.000 3.793 0.025
H10 #15 H5 #10 2.681 -0.020 0.035 -0.055 0.000 2.792 0.021
H11 #16 N7 #1 3.392 -0.033 0.035 -0.068 0.000 3.409 0.033
H11 #16 N10 #4 2.644 0.530 0.940 -0.409 0.000 3.563 0.030
H11 #16 C14 #6 2.787 0.497 0.857 -0.361 0.000 3.793 0.025
H11 #16 H9 #14 2.949 -0.022 0.024 -0.045 0.000 2.970 0.022
H14 #17 C16 #8 3.405 -0.031 0.020 -0.051 5.450 3.276 0.033
H15 #18 C16 #8 2.768 0.061 0.259 -0.198 6.681 3.276 0.033
H15 #18 H11 #16 2.481 0.000 0.092 -0.091 0.000 2.792 0.021
H16 #19 C14 #6 3.458 -0.031 0.026 -0.056 8.520 3.403 0.031
H16 #19 C15 #7 3.143 -0.020 0.085 -0.105 8.518 3.403 0.031
H16 #19 C16 #8 2.843 0.023 0.190 -0.166 6.508 3.276 0.033
H17 #20 N7 #1 3.025 0.002 0.144 -0.143 0.000 3.409 0.033
H17 #20 C14 #6 3.796 -0.025 0.024 -0.049 0.000 3.793 0.025
H17 #20 C15 #7 2.688 0.758 1.212 -0.454 0.000 3.793 0.025
H17 #20 H10 #15 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022
H17 #20 H11 #16 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022
H17 #20 H14 #17 2.386 0.028 0.145 -0.118 0.000 2.792 0.021
H17 #20 H16 #19 2.436 0.011 0.114 -0.103 0.000 2.792 0.021
H18 #21 C15 #7 3.436 -0.009 0.085 -0.094 0.000 3.793 0.025
H18 #21 H10 #15 2.358 0.145 0.338 -0.193 0.000 2.970 0.022
H18 #21 H11 #16 2.633 0.002 0.096 -0.095 0.000 2.970 0.022
H18 #21 H14 #17 2.330 0.054 0.191 -0.137 0.000 2.792 0.021
H18 #21 H15 #18 2.409 0.020 0.130 -0.111 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYLSULFONYL-HYDROXYLAMINE (AT 160 DEG.K) N-MESYLHYDROXYL 981051410
New Structure Name/Conformational Index: DIRMIA
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N O1 #2 O2S O2 #3 O2S O3 #4 -O-
N1 #5 NSO2 C1 #6 CR H1 #7 HNSO H2 #8 HC
H3 #9 HC H4 #10 HC H5 #11 HO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 6
N1 #5 43 C1 #6 1 H1 #7 28 H2 #8 5
H3 #9 5 H4 #10 5 H5 #11 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
N1 #5 0.000 C1 #6 0.000 H1 #7 0.000 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.317
N1 #5 -0.641 C1 #6 0.105 H1 #7 0.420 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 2.70520
Bond Stretching 0.22165
Angle Bending 1.91790
Out-of-Plane Bending 0.00000
Stretch-Bend 0.07615
Bond Torsion
Rotatable Bonds -0.58270
Ring Bonds 0.00000
Total Torsion -0.58270
Nonbonded
vdW Repulsion 5.85406
vdW Attraction -4.13650
Net vdW 1.71756
Electrostatic -0.64536
RMS gradient = 1.83E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.445 1.450 -0.005 0.018 10.748
S1 #1 O2 #3 18 32 0 1.448 1.450 -0.002 0.002 10.748
S1 #1 N1 #5 18 43 0 1.702 1.710 -0.008 0.016 3.301
S1 #1 C1 #6 18 1 0 1.782 1.772 0.010 0.021 3.258
O3 #4 N1 #5 6 43 0 1.443 1.426 0.017 0.078 3.937
O3 #4 H5 #11 6 21 0 0.984 0.972 0.012 0.076 7.794
N1 #5 H1 #7 43 28 0 1.024 1.028 -0.004 0.009 6.265
C1 #6 H2 #8 1 5 0 1.092 1.093 -0.001 0.000 4.766
C1 #6 H3 #9 1 5 0 1.091 1.093 -0.002 0.001 4.766
C1 #6 H4 #10 1 5 0 1.091 1.093 -0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.2217
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.340 120.924 1.416 0.068 1.569
O1 S1 #1 N1 32 18 43 0 107.285 108.548 -1.263 0.055 1.569
O1 S1 #1 C1 32 18 1 0 108.323 107.066 1.257 0.050 1.446
O2 S1 #1 N1 32 18 43 0 106.840 108.548 -1.708 0.102 1.569
O2 S1 #1 C1 32 18 1 0 108.559 107.066 1.493 0.070 1.446
N1 S1 #1 C1 43 18 1 0 101.528 98.014 3.514 0.383 1.449
N1 O3 #4 H5 43 6 21 0 104.617 103.253 1.364 0.043 1.058
S1 N1 #5 O3 18 43 6 0 108.218 104.311 3.907 0.545 1.673
S1 N1 #5 H1 18 43 28 0 113.995 116.881 -2.886 0.117 0.628
O3 N1 #5 H1 6 43 28 0 113.614 110.000 3.614 0.242 0.868
S1 C1 #6 H2 18 1 5 0 107.786 106.855 0.931 0.013 0.663
S1 C1 #6 H3 18 1 5 0 108.891 106.855 2.036 0.059 0.663
S1 C1 #6 H4 18 1 5 0 109.366 106.855 2.511 0.090 0.663
H2 C1 #6 H3 5 1 5 0 109.792 108.836 0.956 0.010 0.516
H2 C1 #6 H4 5 1 5 0 109.716 108.836 0.880 0.009 0.516
H3 C1 #6 H4 5 1 5 0 111.218 108.836 2.382 0.063 0.516
TOTAL ANGLE STRAIN ENERGY = 1.9179
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.340 1.416 -0.005 -0.007 0.404
O2 S1 #1 O1 32 18 32 0 122.340 1.416 -0.002 -0.002 0.404
O1 S1 #1 N1 32 18 43 0 107.285 -1.263 -0.005 0.006 0.384
N1 S1 #1 O1 43 18 32 0 107.285 -1.263 -0.008 0.007 0.281
O1 S1 #1 C1 32 18 1 0 108.323 1.257 -0.005 -0.006 0.390
C1 S1 #1 O1 1 18 32 0 108.323 1.257 0.010 -0.003 -0.091
O2 S1 #1 N1 32 18 43 0 106.840 -1.708 -0.002 0.003 0.384
N1 S1 #1 O2 43 18 32 0 106.840 -1.708 -0.008 0.010 0.281
O2 S1 #1 C1 32 18 1 0 108.559 1.493 -0.002 -0.003 0.390
C1 S1 #1 O2 1 18 32 0 108.559 1.493 0.010 -0.003 -0.091
N1 S1 #1 C1 43 18 1 0 101.528 3.514 -0.008 -0.043 0.607
C1 S1 #1 N1 1 18 43 0 101.528 3.514 0.010 -0.001 -0.008
N1 O3 #4 H5 43 6 21 0 104.617 1.364 0.017 0.017 0.300
H5 O3 #4 N1 21 6 43 0 104.617 1.364 0.012 0.004 0.100
S1 N1 #5 O3 18 43 6 0 108.218 3.907 -0.008 -0.040 0.500
O3 N1 #5 S1 6 43 18 0 108.218 3.907 0.017 0.050 0.300
S1 N1 #5 H1 18 43 28 0 113.995 -2.886 -0.008 0.021 0.350
H1 N1 #5 S1 28 43 18 0 113.995 -2.886 -0.004 0.002 0.050
O3 N1 #5 H1 6 43 28 0 113.614 3.614 0.017 0.046 0.300
H1 N1 #5 O3 28 43 6 0 113.614 3.614 -0.004 -0.004 0.100
S1 C1 #6 H2 18 1 5 0 107.786 0.931 0.010 0.005 0.218
H2 C1 #6 S1 5 1 18 0 107.786 0.931 -0.001 0.000 0.121
S1 C1 #6 H3 18 1 5 0 108.891 2.036 0.010 0.011 0.218
H3 C1 #6 S1 5 1 18 0 108.891 2.036 -0.002 -0.001 0.121
S1 C1 #6 H4 18 1 5 0 109.366 2.511 0.010 0.013 0.218
H4 C1 #6 S1 5 1 18 0 109.366 2.511 -0.002 -0.001 0.121
H2 C1 #6 H3 5 1 5 0 109.792 0.956 -0.001 0.000 0.115
H3 C1 #6 H2 5 1 5 0 109.792 0.956 -0.002 0.000 0.115
H2 C1 #6 H4 5 1 5 0 109.716 0.880 -0.001 0.000 0.115
H4 C1 #6 H2 5 1 5 0 109.716 0.880 -0.002 0.000 0.115
H3 C1 #6 H4 5 1 5 0 111.218 2.382 -0.002 -0.001 0.115
H4 C1 #6 H3 5 1 5 0 111.218 2.382 -0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0762
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 O3 H1 #7 18 43 6 28 -46.489 0.000 0.000
S1 N1 H1 O3 #4 18 43 28 6 48.943 0.000 0.000
O3 N1 H1 S1 #1 6 43 28 18 -48.751 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #5 O3 #4 H5 18 43 6 21 0 -60.978 0.000 0.000 0.000 0.274
O1 S1 #1 N1 #5 O3 32 18 43 6 0 179.302 0.000 0.000 0.000 0.350
O1 S1 #1 N1 #5 H1 32 18 43 28 0 -53.245 0.642 0.528 0.342 0.000
O1 S1 #1 C1 #6 H2 32 18 1 5 0 -65.336 0.491 0.000 0.585 0.388
O1 S1 #1 C1 #6 H3 32 18 1 5 0 53.718 0.391 0.000 0.585 0.388
O1 S1 #1 C1 #6 H4 32 18 1 5 0 175.436 0.009 0.000 0.585 0.388
O2 S1 #1 N1 #5 O3 32 18 43 6 0 46.496 0.042 0.000 0.000 0.350
O2 S1 #1 N1 #5 H1 32 18 43 28 0 173.949 0.005 0.528 0.342 0.000
O2 S1 #1 C1 #6 H2 32 18 1 5 0 69.542 0.537 0.000 0.585 0.388
O2 S1 #1 C1 #6 H3 32 18 1 5 0 -171.404 0.032 0.000 0.585 0.388
O2 S1 #1 C1 #6 H4 32 18 1 5 0 -49.687 0.368 0.000 0.585 0.388
O3 N1 #5 S1 #1 C1 6 43 18 1 0 -67.152 0.012 0.000 0.000 0.350
N1 S1 #1 C1 #6 H2 43 18 1 5 0 -178.102 0.000 0.000 -0.412 0.121
N1 S1 #1 C1 #6 H3 43 18 1 5 0 -59.049 -0.303 0.000 -0.412 0.121
N1 S1 #1 C1 #6 H4 43 18 1 5 0 62.669 -0.325 0.000 -0.412 0.121
C1 S1 #1 N1 #5 H1 1 18 43 28 0 60.301 -2.498 -1.508 -1.816 -0.175
H1 N1 #5 O3 #4 H5 28 43 6 21 0 171.351 0.014 0.000 0.000 0.274
TOTAL TORSION STRAIN ENERGY = -0.5827
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
0.489 1.718 5.854 -4.136 -0.645 -0.583
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #4 O1 #2 3.773 -0.070 0.040 -0.110 13.424 3.590 0.076
O3 #4 O2 #3 2.793 0.707 1.482 -0.775 18.049 3.590 0.076
C1 #6 O3 #4 3.060 0.312 0.840 -0.528 -2.671 3.771 0.068
H1 #7 C1 #6 2.903 0.003 0.148 -0.145 3.727 3.276 0.033
H2 #8 O1 #2 2.894 0.037 0.222 -0.185 0.000 3.368 0.034
H2 #8 O2 #3 2.933 0.020 0.189 -0.169 0.000 3.368 0.034
H2 #8 N1 #5 3.655 -0.029 0.021 -0.050 0.000 3.563 0.030
H3 #9 O1 #2 2.824 0.078 0.294 -0.217 0.000 3.368 0.034
H3 #9 O2 #3 3.535 -0.032 0.018 -0.050 0.000 3.368 0.034
H3 #9 O3 #4 3.411 -0.034 0.025 -0.060 0.000 3.325 0.035
H3 #9 N1 #5 2.864 0.163 0.408 -0.245 0.000 3.563 0.030
H3 #9 H1 #7 2.667 -0.019 0.038 -0.057 0.000 2.792 0.021
H4 #10 O1 #2 3.536 -0.032 0.018 -0.050 0.000 3.368 0.034
H4 #10 O2 #3 2.810 0.088 0.311 -0.223 0.000 3.368 0.034
H4 #10 O3 #4 2.715 0.144 0.407 -0.263 0.000 3.325 0.035
H4 #10 N1 #5 2.904 0.126 0.350 -0.225 0.000 3.563 0.030
H5 #11 S1 #1 2.640 0.397 0.957 -0.559 49.360 3.305 0.065
H5 #11 O2 #3 2.357 -0.016 0.038 -0.054 -35.870 2.494 0.019
H5 #11 C1 #6 3.424 -0.031 0.019 -0.049 4.022 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,6-DIHYDRO-6-OXO-2,2,4-TRIMETHYLQUINOLINE 981051410
New Structure Name/Conformational Index: DISHES
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CR N1 #2 N=C C1 #3 C=N C2 #4 C=C
C3 #5 C=C C4 #6 C=OR C5 #7 C=C C6 #8 C=C
C7 #9 C=C C8 #10 C=C C9 #11 CR C10 #12 CR
C11 #13 CR C12 #14 CR H2 #15 HC H3 #16 HC
H5 #17 HC H8 #18 HC H111 #19 HC H211 #20 HC
H311 #21 HC H110 #22 HC H210 #23 HC H310 #24 HC
H112 #25 HC H212 #26 HC H312 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 N1 #2 9 C1 #3 3 C2 #4 2
C3 #5 2 C4 #6 3 C5 #7 2 C6 #8 2
C7 #9 2 C8 #10 2 C9 #11 1 C10 #12 1
C11 #13 1 C12 #14 1 H2 #15 5 H3 #16 5
H5 #17 5 H8 #18 5 H111 #19 5 H211 #20 5
H311 #21 5 H110 #22 5 H210 #23 5 H310 #24 5
H112 #25 5 H212 #26 5 H312 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H2 #15 0.000 H3 #16 0.000
H5 #17 0.000 H8 #18 0.000 H111 #19 0.000 H211 #20 0.000
H311 #21 0.000 H110 #22 0.000 H210 #23 0.000 H310 #24 0.000
H112 #25 0.000 H212 #26 0.000 H312 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 N1 #2 -0.696 C1 #3 0.421 C2 #4 -0.136
C3 #5 -0.136 C4 #6 0.541 C5 #7 -0.136 C6 #8 0.014
C7 #9 -0.138 C8 #10 -0.288 C9 #11 0.384 C10 #12 0.138
C11 #13 0.000 C12 #14 0.000 H2 #15 0.150 H3 #16 0.150
H5 #17 0.150 H8 #18 0.150 H111 #19 0.000 H211 #20 0.000
H311 #21 0.000 H110 #22 0.000 H210 #23 0.000 H310 #24 0.000
H112 #25 0.000 H212 #26 0.000 H312 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 13.80188
Bond Stretching 1.55200
Angle Bending 11.69541
Out-of-Plane Bending 0.00000
Stretch-Bend 0.53034
Bond Torsion
Rotatable Bonds -1.71649
Ring Bonds -2.34451
Total Torsion -4.06099
Nonbonded
vdW Repulsion 52.21390
vdW Attraction -27.34460
Net vdW 24.86930
Electrostatic -20.78417
RMS gradient = 3.36E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C4 #6 7 3 0 1.224 1.222 0.002 0.004 12.950
N1 #2 C1 #3 9 3 0 1.286 1.290 -0.004 0.009 10.077
N1 #2 C9 #11 9 1 0 1.468 1.458 0.010 0.035 4.763
C1 #3 C2 #4 3 2 1 1.482 1.468 0.014 0.064 4.565
C1 #3 C6 #8 3 2 1 1.498 1.468 0.030 0.280 4.565
C2 #4 C3 #5 2 2 0 1.334 1.333 0.001 0.000 9.505
C2 #4 H2 #15 2 5 0 1.084 1.083 0.001 0.001 5.170
C3 #5 C4 #6 2 3 1 1.469 1.468 0.001 0.000 4.565
C3 #5 H3 #16 2 5 0 1.083 1.083 0.000 0.000 5.170
C4 #6 C5 #7 3 2 1 1.473 1.468 0.005 0.010 4.565
C5 #7 C6 #8 2 2 0 1.341 1.333 0.008 0.046 9.505
C5 #7 H5 #17 2 5 0 1.083 1.083 0.000 0.000 5.170
C6 #8 C7 #9 2 2 1 1.454 1.430 0.024 0.215 5.310
C7 #9 C8 #10 2 2 0 1.343 1.333 0.010 0.070 9.505
C7 #9 C10 #12 2 1 0 1.503 1.482 0.021 0.137 4.539
C8 #10 C9 #11 2 1 0 1.509 1.482 0.027 0.230 4.539
C8 #10 H8 #18 2 5 0 1.089 1.083 0.006 0.012 5.170
C9 #11 C11 #13 1 1 0 1.534 1.508 0.026 0.204 4.258
C9 #11 C12 #14 1 1 0 1.535 1.508 0.027 0.205 4.258
C10 #12 H110 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #12 H210 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #12 H310 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #13 H111 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C11 #13 H211 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #13 H311 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #14 H112 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C12 #14 H212 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #14 H312 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
TOTAL BOND STRAIN ENERGY = 1.5520
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C9 3 9 1 0 120.354 106.409 13.945 3.379 0.878
N1 C1 #3 C2 9 3 2 1 117.289 122.253 -4.964 0.464 0.831
N1 C1 #3 C6 9 3 2 1 125.443 122.253 3.190 0.181 0.831
C2 C1 #3 C6 2 3 2 2 117.268 112.562 4.706 0.458 0.976
C1 C2 #4 C3 3 2 2 1 122.139 111.297 10.842 1.298 0.545
C1 C2 #4 H2 3 2 5 1 116.398 117.291 -0.893 0.009 0.487
C3 C2 #4 H2 2 2 5 0 121.464 121.004 0.460 0.002 0.535
C2 C3 #5 C4 2 2 3 1 120.813 111.297 9.516 1.010 0.545
C2 C3 #5 H3 2 2 5 0 122.326 121.004 1.322 0.020 0.535
C4 C3 #5 H3 3 2 5 1 116.861 117.291 -0.430 0.002 0.487
O1 C4 #6 C3 7 3 2 1 121.203 122.623 -1.420 0.042 0.936
O1 C4 #6 C5 7 3 2 1 121.169 122.623 -1.454 0.044 0.936
C3 C4 #6 C5 2 3 2 2 117.628 112.562 5.066 0.530 0.976
C4 C5 #7 C6 3 2 2 1 122.730 111.297 11.433 1.437 0.545
C4 C5 #7 H5 3 2 5 1 114.150 117.291 -3.141 0.108 0.487
C6 C5 #7 H5 2 2 5 0 123.120 121.004 2.116 0.052 0.535
C1 C6 #8 C5 3 2 2 1 119.422 111.297 8.125 0.744 0.545
C1 C6 #8 C7 3 2 2 2 116.364 118.456 -2.092 0.087 0.893
C5 C6 #8 C7 2 2 2 1 124.214 121.550 2.664 0.114 0.747
C6 C7 #9 C8 2 2 2 1 118.199 121.550 -3.351 0.188 0.747
C6 C7 #9 C10 2 2 1 1 120.646 116.929 3.717 0.202 0.684
C8 C7 #9 C10 2 2 1 0 121.155 122.141 -0.986 0.014 0.672
C7 C8 #10 C9 2 2 1 0 125.049 122.141 2.908 0.122 0.672
C7 C8 #10 H8 2 2 5 0 119.307 121.004 -1.697 0.034 0.535
C9 C8 #10 H8 1 2 5 0 115.644 120.108 -4.464 0.201 0.446
N1 C9 #11 C8 9 1 2 0 114.591 109.577 5.014 0.595 1.118
N1 C9 #11 C11 9 1 1 0 106.941 108.194 -1.253 0.039 1.136
N1 C9 #11 C12 9 1 1 0 106.936 108.194 -1.258 0.040 1.136
C8 C9 #11 C11 2 1 1 0 109.286 109.445 -0.159 0.000 0.736
C8 C9 #11 C12 2 1 1 0 109.282 109.445 -0.163 0.000 0.736
C11 C9 #11 C12 1 1 1 0 109.704 109.608 0.096 0.000 0.851
C7 C10 #12 H110 2 1 5 0 110.760 110.292 0.468 0.003 0.632
C7 C10 #12 H210 2 1 5 0 110.761 110.292 0.469 0.003 0.632
C7 C10 #12 H310 2 1 5 0 111.937 110.292 1.645 0.037 0.632
H110 C10 #12 H210 5 1 5 0 108.884 108.836 0.048 0.000 0.516
H110 C10 #12 H310 5 1 5 0 107.169 108.836 -1.667 0.032 0.516
H210 C10 #12 H310 5 1 5 0 107.171 108.836 -1.665 0.032 0.516
C9 C11 #13 H111 1 1 5 0 111.149 110.549 0.600 0.005 0.636
C9 C11 #13 H211 1 1 5 0 111.123 110.549 0.574 0.005 0.636
C9 C11 #13 H311 1 1 5 0 111.664 110.549 1.115 0.017 0.636
H111 C11 #13 H211 5 1 5 0 107.086 108.836 -1.750 0.035 0.516
H111 C11 #13 H311 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
H211 C11 #13 H311 5 1 5 0 107.756 108.836 -1.080 0.013 0.516
C9 C12 #14 H112 1 1 5 0 111.121 110.549 0.572 0.005 0.636
C9 C12 #14 H212 1 1 5 0 111.662 110.549 1.113 0.017 0.636
C9 C12 #14 H312 1 1 5 0 111.147 110.549 0.598 0.005 0.636
H112 C12 #14 H212 5 1 5 0 107.761 108.836 -1.075 0.013 0.516
H112 C12 #14 H312 5 1 5 0 107.085 108.836 -1.751 0.035 0.516
H212 C12 #14 H312 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
TOTAL ANGLE STRAIN ENERGY = 11.6954
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C9 3 9 1 0 120.354 13.945 -0.004 -0.072 0.580
C9 N1 #2 C1 1 9 3 0 120.354 13.945 0.010 0.116 0.326
N1 C1 #3 C2 9 3 2 1 117.289 -4.964 -0.004 0.027 0.610
C2 C1 #3 N1 2 3 9 1 117.289 -4.964 0.014 -0.040 0.227
N1 C1 #3 C6 9 3 2 1 125.443 3.190 -0.004 -0.017 0.610
C6 C1 #3 N1 2 3 9 1 125.443 3.190 0.030 0.055 0.227
C2 C1 #3 C6 2 3 2 3 117.268 4.706 0.014 0.050 0.300
C6 C1 #3 C2 2 3 2 3 117.268 4.706 0.030 0.107 0.300
C1 C2 #4 C3 3 2 2 2 122.139 10.842 0.014 0.043 0.112
C3 C2 #4 C1 2 2 3 2 122.139 10.842 0.001 0.003 0.155
C1 C2 #4 H2 3 2 5 1 116.398 -0.893 0.014 -0.008 0.264
H2 C2 #4 C1 5 2 3 1 116.398 -0.893 0.001 -0.001 0.156
C3 C2 #4 H2 2 2 5 0 121.464 0.460 0.001 0.000 0.207
H2 C2 #4 C3 5 2 2 0 121.464 0.460 0.001 0.000 0.157
C2 C3 #5 C4 2 2 3 2 120.813 9.516 0.001 0.003 0.155
C4 C3 #5 C2 3 2 2 2 120.813 9.516 0.001 0.003 0.112
C2 C3 #5 H3 2 2 5 0 122.326 1.322 0.001 0.000 0.207
H3 C3 #5 C2 5 2 2 0 122.326 1.322 0.000 0.000 0.157
C4 C3 #5 H3 3 2 5 1 116.861 -0.430 0.001 0.000 0.264
H3 C3 #5 C4 5 2 3 1 116.861 -0.430 0.000 0.000 0.156
O1 C4 #6 C3 7 3 2 1 121.203 -1.420 0.002 -0.006 0.794
C3 C4 #6 O1 2 3 7 1 121.203 -1.420 0.001 -0.001 0.214
O1 C4 #6 C5 7 3 2 1 121.169 -1.454 0.002 -0.006 0.794
C5 C4 #6 O1 2 3 7 1 121.169 -1.454 0.005 -0.004 0.214
C3 C4 #6 C5 2 3 2 3 117.628 5.066 0.001 0.004 0.300
C5 C4 #6 C3 2 3 2 3 117.628 5.066 0.005 0.021 0.300
C4 C5 #7 C6 3 2 2 2 122.730 11.433 0.005 0.017 0.112
C6 C5 #7 C4 2 2 3 2 122.730 11.433 0.008 0.037 0.155
C4 C5 #7 H5 3 2 5 1 114.150 -3.141 0.005 -0.011 0.264
H5 C5 #7 C4 5 2 3 1 114.150 -3.141 0.000 0.000 0.156
C6 C5 #7 H5 2 2 5 0 123.120 2.116 0.008 0.009 0.207
H5 C5 #7 C6 5 2 2 0 123.120 2.116 0.000 0.000 0.157
C1 C6 #8 C5 3 2 2 2 119.422 8.125 0.030 0.069 0.112
C5 C6 #8 C1 2 2 3 2 119.422 8.125 0.008 0.026 0.155
C1 C6 #8 C7 3 2 2 3 116.364 -2.092 0.030 -0.047 0.300
C7 C6 #8 C1 2 2 3 3 116.364 -2.092 0.024 -0.038 0.300
C5 C6 #8 C7 2 2 2 1 124.214 2.664 0.008 0.012 0.219
C7 C6 #8 C5 2 2 2 1 124.214 2.664 0.024 0.041 0.250
C6 C7 #9 C8 2 2 2 1 118.199 -3.351 0.024 -0.051 0.250
C8 C7 #9 C6 2 2 2 1 118.199 -3.351 0.010 -0.019 0.219
C6 C7 #9 C10 2 2 1 2 120.646 3.717 0.024 0.061 0.269
C10 C7 #9 C6 1 2 2 2 120.646 3.717 0.021 0.043 0.222
C8 C7 #9 C10 2 2 1 0 121.155 -0.986 0.010 -0.005 0.207
C10 C7 #9 C8 1 2 2 0 121.155 -0.986 0.021 -0.011 0.203
C7 C8 #10 C9 2 2 1 0 125.049 2.908 0.010 0.015 0.207
C9 C8 #10 C7 1 2 2 0 125.049 2.908 0.027 0.040 0.203
C7 C8 #10 H8 2 2 5 0 119.307 -1.697 0.010 -0.009 0.207
H8 C8 #10 C7 5 2 2 0 119.307 -1.697 0.006 -0.004 0.157
C9 C8 #10 H8 1 2 5 0 115.644 -4.464 0.027 -0.066 0.215
H8 C8 #10 C9 5 2 1 0 115.644 -4.464 0.006 -0.008 0.128
N1 C9 #11 C8 9 1 2 0 114.591 5.014 0.010 0.038 0.300
C8 C9 #11 N1 2 1 9 0 114.591 5.014 0.027 0.103 0.300
N1 C9 #11 C11 9 1 1 0 106.941 -1.253 0.010 -0.010 0.300
C11 C9 #11 N1 1 1 9 0 106.941 -1.253 0.026 -0.025 0.300
N1 C9 #11 C12 9 1 1 0 106.936 -1.258 0.010 -0.010 0.300
C12 C9 #11 N1 1 1 9 0 106.936 -1.258 0.027 -0.025 0.300
C8 C9 #11 C11 2 1 1 0 109.286 -0.159 0.027 -0.002 0.197
C11 C9 #11 C8 1 1 2 0 109.286 -0.159 0.026 -0.001 0.136
C8 C9 #11 C12 2 1 1 0 109.282 -0.163 0.027 -0.002 0.197
C12 C9 #11 C8 1 1 2 0 109.282 -0.163 0.027 -0.001 0.136
C11 C9 #11 C12 1 1 1 0 109.704 0.096 0.026 0.001 0.206
C12 C9 #11 C11 1 1 1 0 109.704 0.096 0.027 0.001 0.206
C7 C10 #12 H110 2 1 5 0 110.760 0.468 0.021 0.006 0.234
H110 C10 #12 C7 5 1 2 0 110.760 0.468 0.002 0.000 0.088
C7 C10 #12 H210 2 1 5 0 110.761 0.469 0.021 0.006 0.234
H210 C10 #12 C7 5 1 2 0 110.761 0.469 0.002 0.000 0.088
C7 C10 #12 H310 2 1 5 0 111.937 1.645 0.021 0.020 0.234
H310 C10 #12 C7 5 1 2 0 111.937 1.645 0.003 0.001 0.088
H110 C10 #12 H210 5 1 5 0 108.884 0.048 0.002 0.000 0.115
H210 C10 #12 H110 5 1 5 0 108.884 0.048 0.002 0.000 0.115
H110 C10 #12 H310 5 1 5 0 107.169 -1.667 0.002 -0.001 0.115
H310 C10 #12 H110 5 1 5 0 107.169 -1.667 0.003 -0.001 0.115
H210 C10 #12 H310 5 1 5 0 107.171 -1.665 0.002 -0.001 0.115
H310 C10 #12 H210 5 1 5 0 107.171 -1.665 0.003 -0.001 0.115
C9 C11 #13 H111 1 1 5 0 111.149 0.600 0.026 0.009 0.227
H111 C11 #13 C9 5 1 1 0 111.149 0.600 0.004 0.000 0.070
C9 C11 #13 H211 1 1 5 0 111.123 0.574 0.026 0.009 0.227
H211 C11 #13 C9 5 1 1 0 111.123 0.574 0.003 0.000 0.070
C9 C11 #13 H311 1 1 5 0 111.664 1.115 0.026 0.017 0.227
H311 C11 #13 C9 5 1 1 0 111.664 1.115 0.003 0.001 0.070
H111 C11 #13 H211 5 1 5 0 107.086 -1.750 0.004 -0.002 0.115
H211 C11 #13 H111 5 1 5 0 107.086 -1.750 0.003 -0.002 0.115
H111 C11 #13 H311 5 1 5 0 107.863 -0.973 0.004 -0.001 0.115
H311 C11 #13 H111 5 1 5 0 107.863 -0.973 0.003 -0.001 0.115
H211 C11 #13 H311 5 1 5 0 107.756 -1.080 0.003 -0.001 0.115
H311 C11 #13 H211 5 1 5 0 107.756 -1.080 0.003 -0.001 0.115
C9 C12 #14 H112 1 1 5 0 111.121 0.572 0.027 0.009 0.227
H112 C12 #14 C9 5 1 1 0 111.121 0.572 0.003 0.000 0.070
C9 C12 #14 H212 1 1 5 0 111.662 1.113 0.027 0.017 0.227
H212 C12 #14 C9 5 1 1 0 111.662 1.113 0.003 0.001 0.070
C9 C12 #14 H312 1 1 5 0 111.147 0.598 0.027 0.009 0.227
H312 C12 #14 C9 5 1 1 0 111.147 0.598 0.004 0.000 0.070
H112 C12 #14 H212 5 1 5 0 107.761 -1.075 0.003 -0.001 0.115
H212 C12 #14 H112 5 1 5 0 107.761 -1.075 0.003 -0.001 0.115
H112 C12 #14 H312 5 1 5 0 107.085 -1.751 0.003 -0.002 0.115
H312 C12 #14 H112 5 1 5 0 107.085 -1.751 0.004 -0.002 0.115
H212 C12 #14 H312 5 1 5 0 107.863 -0.973 0.003 -0.001 0.115
H312 C12 #14 H212 5 1 5 0 107.863 -0.973 0.004 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5303
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C6 #8 9 3 2 2 0.000 0.000 0.130
N1 C1 C6 C2 #4 9 3 2 2 0.000 0.000 0.130
C2 C1 C6 N1 #2 2 3 2 9 0.000 0.000 0.130
C1 C2 C3 H2 #15 3 2 2 5 0.000 0.000 0.012
C1 C2 H2 C3 #5 3 2 5 2 0.000 0.000 0.012
C3 C2 H2 C1 #3 2 2 5 3 0.000 0.000 0.012
C2 C3 C4 H3 #16 2 2 3 5 0.000 0.000 0.012
C2 C3 H3 C4 #6 2 2 5 3 0.000 0.000 0.012
C4 C3 H3 C2 #4 3 2 5 2 0.000 0.000 0.012
O1 C4 C3 C5 #7 7 3 2 2 0.000 0.000 0.130
O1 C4 C5 C3 #5 7 3 2 2 0.000 0.000 0.130
C3 C4 C5 O1 #1 2 3 2 7 0.000 0.000 0.130
C4 C5 C6 H5 #17 3 2 2 5 0.000 0.000 0.012
C4 C5 H5 C6 #8 3 2 5 2 0.000 0.000 0.012
C6 C5 H5 C4 #6 2 2 5 3 0.000 0.000 0.012
C1 C6 C5 C7 #9 3 2 2 2 0.000 0.000 0.020
C1 C6 C7 C5 #7 3 2 2 2 0.000 0.000 0.020
C5 C6 C7 C1 #3 2 2 2 3 0.000 0.000 0.020
C6 C7 C8 C10 #12 2 2 2 1 0.000 0.000 0.027
C6 C7 C10 C8 #10 2 2 1 2 0.000 0.000 0.027
C8 C7 C10 C6 #8 2 2 1 2 0.000 0.000 0.027
C7 C8 C9 H8 #18 2 2 1 5 0.000 0.000 0.013
C7 C8 H8 C9 #11 2 2 5 1 0.000 0.000 0.013
C9 C8 H8 C7 #9 1 2 5 2 0.000 0.000 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C4 #6 C3 #5 C2 7 3 2 2 1 179.993 0.000 0.362 1.978 0.000
O1 C4 #6 C3 #5 H3 7 3 2 5 1 -0.002 0.000 0.000 2.046 0.000
O1 C4 #6 C5 #7 C6 7 3 2 2 1 -179.997 0.000 0.362 1.978 0.000
O1 C4 #6 C5 #7 H5 7 3 2 5 1 0.000 0.000 0.000 2.046 0.000
N1 C1 #3 C2 #4 C3 9 3 2 2 1 179.998 0.000 0.296 1.514 0.481
N1 C1 #3 C2 #4 H2 9 3 2 5 1 0.006 -0.760 -0.290 1.519 -0.470
N1 C1 #3 C6 #8 C5 9 3 2 2 1 179.998 0.000 0.296 1.514 0.481
N1 C1 #3 C6 #8 C7 9 3 2 2 1 0.002 0.777 0.296 1.514 0.481
N1 C9 #11 C8 #10 C7 9 1 2 2 0 0.005 -0.650 0.000 0.000 -0.650
N1 C9 #11 C8 #10 H8 9 1 2 5 0 -179.998 0.000 0.000 0.000 0.000
N1 C9 #11 C11 #13 H111 9 1 1 5 0 -62.819 0.002 0.000 0.000 0.300
N1 C9 #11 C11 #13 H211 9 1 1 5 0 56.334 0.003 0.000 0.000 0.300
N1 C9 #11 C11 #13 H311 9 1 1 5 0 176.680 0.002 0.000 0.000 0.300
N1 C9 #11 C12 #14 H112 9 1 1 5 0 -56.338 0.003 0.000 0.000 0.300
N1 C9 #11 C12 #14 H212 9 1 1 5 0 -176.689 0.002 0.000 0.000 0.300
N1 C9 #11 C12 #14 H312 9 1 1 5 0 62.813 0.002 0.000 0.000 0.300
C1 N1 #2 C9 #11 C8 3 9 1 2 0 -0.006 0.000 0.000 0.000 0.000
C1 N1 #2 C9 #11 C11 3 9 1 1 0 121.266 0.000 0.000 0.000 0.000
C1 N1 #2 C9 #11 C12 3 9 1 1 0 -121.270 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #5 C4 3 2 2 3 0 0.006 0.000 0.000 12.000 0.000
C1 C2 #4 C3 #5 H3 3 2 2 5 0 -179.999 0.000 0.000 12.000 0.000
C1 C6 #8 C5 #7 C4 3 2 2 3 0 0.002 0.000 0.000 12.000 0.000
C1 C6 #8 C5 #7 H5 3 2 2 5 0 -179.996 0.000 0.000 12.000 0.000
C1 C6 #8 C7 #9 C8 3 2 2 2 1 -0.003 0.000 0.000 1.800 0.000
C1 C6 #8 C7 #9 C10 3 2 2 1 1 179.999 0.000 0.000 1.800 0.000
C2 C1 #3 N1 #2 C9 2 3 9 1 0 -179.999 0.000 0.000 16.000 0.000
C2 C1 #3 C6 #8 C5 2 3 2 2 1 0.000 0.000 0.000 2.500 0.000
C2 C1 #3 C6 #8 C7 2 3 2 2 1 -179.996 0.000 0.000 2.500 0.000
C2 C3 #5 C4 #6 C5 2 2 3 2 1 -0.004 0.000 0.000 2.500 0.000
C3 C2 #4 C1 #3 C6 2 2 3 2 1 -0.004 0.000 0.000 2.500 0.000
C3 C4 #6 C5 #7 C6 2 3 2 2 1 0.000 0.000 0.000 2.500 0.000
C3 C4 #6 C5 #7 H5 2 3 2 5 1 179.997 0.000 0.000 2.500 0.000
C4 C3 #5 C2 #4 H2 3 2 2 5 0 179.998 0.000 0.000 12.000 0.000
C4 C5 #7 C6 #8 C7 3 2 2 2 0 179.998 0.000 0.000 12.000 0.000
C5 C4 #6 C3 #5 H3 2 3 2 5 1 -179.999 0.000 0.000 2.500 0.000
C5 C6 #8 C7 #9 C8 2 2 2 2 1 -180.000 0.000 0.094 1.621 0.877
C5 C6 #8 C7 #9 C10 2 2 2 1 1 0.002 -0.728 -0.418 2.089 -0.310
C6 C1 #3 N1 #2 C9 2 3 9 1 0 0.003 0.000 0.000 16.000 0.000
C6 C1 #3 C2 #4 H2 2 3 2 5 1 -179.996 0.000 0.000 2.500 0.000
C6 C7 #9 C8 #10 C9 2 2 2 1 0 0.000 0.000 0.000 12.000 0.000
C6 C7 #9 C8 #10 H8 2 2 2 5 0 -179.997 0.000 0.000 12.000 0.000
C6 C7 #9 C10 #12 H110 2 2 1 5 2 -60.464 0.000 0.000 0.000 0.055
C6 C7 #9 C10 #12 H210 2 2 1 5 2 60.457 0.000 0.000 0.000 0.055
C6 C7 #9 C10 #12 H310 2 2 1 5 2 179.998 0.000 0.000 0.000 0.055
C7 C6 #8 C5 #7 H5 2 2 2 5 0 0.001 0.000 0.000 12.000 0.000
C7 C8 #10 C9 #11 C11 2 2 1 1 0 -119.971 -0.548 -0.494 0.274 -0.630
C7 C8 #10 C9 #11 C12 2 2 1 1 0 119.972 -0.548 -0.494 0.274 -0.630
C8 C7 #9 C10 #12 H110 2 2 1 5 0 119.538 -0.718 0.501 -0.410 -0.535
C8 C7 #9 C10 #12 H210 2 2 1 5 0 -119.541 -0.718 0.501 -0.410 -0.535
C8 C7 #9 C10 #12 H310 2 2 1 5 0 0.000 -0.034 0.501 -0.410 -0.535
C8 C9 #11 C11 #13 H111 2 1 1 5 0 61.754 -0.082 0.321 -0.411 0.144
C8 C9 #11 C11 #13 H211 2 1 1 5 0 -179.092 0.000 0.321 -0.411 0.144
C8 C9 #11 C11 #13 H311 2 1 1 5 0 -58.746 -0.056 0.321 -0.411 0.144
C8 C9 #11 C12 #14 H112 2 1 1 5 0 179.094 0.000 0.321 -0.411 0.144
C8 C9 #11 C12 #14 H212 2 1 1 5 0 58.743 -0.056 0.321 -0.411 0.144
C8 C9 #11 C12 #14 H312 2 1 1 5 0 -61.755 -0.082 0.321 -0.411 0.144
C9 C8 #10 C7 #9 C10 1 2 2 1 0 179.998 0.000 -0.403 12.000 0.000
C10 C7 #9 C8 #10 H8 1 2 2 5 0 0.001 0.000 0.000 12.000 0.000
C11 C9 #11 C8 #10 H8 1 1 2 5 0 60.026 0.056 0.075 0.000 0.358
C11 C9 #11 C12 #14 H112 1 1 1 5 0 59.295 0.017 0.639 -0.630 0.264
C11 C9 #11 C12 #14 H212 1 1 1 5 0 -61.056 -0.008 0.639 -0.630 0.264
C11 C9 #11 C12 #14 H312 1 1 1 5 0 178.445 0.000 0.639 -0.630 0.264
C12 C9 #11 C8 #10 H8 1 1 2 5 0 -60.031 0.056 0.075 0.000 0.358
C12 C9 #11 C11 #13 H111 1 1 1 5 0 -178.448 0.000 0.639 -0.630 0.264
C12 C9 #11 C11 #13 H211 1 1 1 5 0 -59.295 0.017 0.639 -0.630 0.264
C12 C9 #11 C11 #13 H311 1 1 1 5 0 61.051 -0.008 0.639 -0.630 0.264
H2 C2 #4 C3 #5 H3 5 2 2 5 0 -0.007 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -4.0610
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
2.369 24.869 52.214 -27.345 -20.784 -1.716
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 O1 #1 4.099 -0.054 0.023 -0.077 -19.217 3.776 0.066
C2 #4 O1 #1 3.545 -0.022 0.211 -0.233 5.354 3.916 0.061
C3 #5 N1 #2 3.592 -0.009 0.266 -0.274 6.454 4.015 0.066
C4 #6 N1 #2 4.158 -0.060 0.029 -0.089 -29.725 3.892 0.069
C4 #6 C1 #3 2.875 1.704 2.822 -1.118 19.412 3.984 0.068
C5 #7 N1 #2 3.652 -0.029 0.217 -0.246 6.349 4.015 0.066
C5 #7 C2 #4 2.840 3.381 5.053 -1.673 1.585 4.193 0.068
C6 #8 O1 #1 3.571 -0.029 0.193 -0.222 -0.564 3.916 0.061
C6 #8 C3 #5 2.885 2.878 4.392 -1.514 -0.166 4.193 0.068
C7 #9 N1 #2 2.901 1.642 2.727 -1.085 8.117 4.015 0.066
C7 #9 C2 #4 3.852 -0.039 0.197 -0.236 1.196 4.193 0.068
C7 #9 C3 #5 4.336 -0.065 0.044 -0.109 1.419 4.193 0.068
C7 #9 C4 #6 3.834 -0.052 0.153 -0.206 -4.796 4.095 0.067
C8 #10 C1 #3 2.759 3.519 5.227 -1.708 -10.763 4.095 0.067
C8 #10 C2 #4 4.240 -0.067 0.059 -0.126 3.025 4.193 0.068
C8 #10 C5 #7 3.653 0.040 0.373 -0.333 2.629 4.193 0.068
C9 #11 C2 #4 3.743 -0.039 0.193 -0.232 -3.421 4.075 0.067
C9 #11 C5 #7 4.235 -0.063 0.040 -0.103 -4.037 4.075 0.067
C9 #11 C6 #8 2.898 1.979 3.184 -1.205 0.467 4.075 0.067
C10 #12 N1 #2 4.404 -0.046 0.013 -0.059 -7.171 3.867 0.069
C10 #12 C1 #3 3.908 -0.068 0.081 -0.148 3.663 3.961 0.068
C10 #12 C4 #6 4.453 -0.048 0.015 -0.063 5.516 3.961 0.068
C10 #12 C5 #7 2.980 1.424 2.431 -1.007 -1.540 4.075 0.067
C10 #12 C9 #11 3.909 -0.068 0.074 -0.142 3.340 3.938 0.068
C11 #13 C1 #3 3.415 0.065 0.421 -0.356 0.000 3.961 0.068
C11 #13 C2 #4 4.599 -0.046 0.014 -0.060 0.000 4.075 0.067
C11 #13 C6 #8 3.984 -0.066 0.089 -0.154 0.000 4.075 0.067
C11 #13 C7 #9 3.559 0.033 0.354 -0.321 0.000 4.075 0.067
C12 #14 C1 #3 3.415 0.065 0.421 -0.356 0.000 3.961 0.068
C12 #14 C2 #4 4.599 -0.046 0.014 -0.060 0.000 4.075 0.067
C12 #14 C6 #8 3.984 -0.066 0.089 -0.154 0.000 4.075 0.067
C12 #14 C7 #9 3.559 0.033 0.354 -0.321 0.000 4.075 0.067
H2 #15 N1 #2 2.560 0.641 1.103 -0.462 -9.963 3.489 0.031
H2 #15 C4 #6 3.437 -0.024 0.055 -0.079 5.798 3.633 0.027
H2 #15 C5 #7 3.923 -0.023 0.016 -0.039 -1.700 3.793 0.025
H2 #15 C6 #8 3.511 -0.017 0.065 -0.081 0.151 3.793 0.025
H3 #16 O1 #1 2.594 0.261 0.593 -0.332 -8.055 3.280 0.036
H3 #16 C1 #3 3.465 -0.025 0.050 -0.075 4.477 3.633 0.027
H3 #16 C5 #7 3.484 -0.014 0.071 -0.086 -1.434 3.793 0.025
H3 #16 C6 #8 3.966 -0.023 0.014 -0.037 0.179 3.793 0.025
H3 #16 H2 #15 2.479 0.055 0.195 -0.140 2.216 2.970 0.022
H5 #17 O1 #1 2.551 0.339 0.708 -0.369 -8.187 3.280 0.036
H5 #17 C1 #3 3.467 -0.025 0.050 -0.075 4.475 3.633 0.027
H5 #17 C2 #4 3.918 -0.024 0.016 -0.040 -1.702 3.793 0.025
H5 #17 C3 #5 3.463 -0.012 0.077 -0.089 -1.442 3.793 0.025
H5 #17 C7 #9 2.767 0.543 0.921 -0.378 -1.833 3.793 0.025
H5 #17 C10 #12 2.684 0.470 0.845 -0.375 2.518 3.599 0.028
H8 #18 N1 #2 3.476 -0.031 0.033 -0.064 -7.374 3.489 0.031
H8 #18 C1 #3 3.845 -0.025 0.013 -0.038 5.386 3.633 0.027
H8 #18 C6 #8 3.398 -0.004 0.097 -0.101 0.156 3.793 0.025
H8 #18 C10 #12 2.675 0.491 0.874 -0.383 1.895 3.599 0.028
H8 #18 C11 #13 2.798 0.265 0.552 -0.287 0.000 3.599 0.028
H8 #18 C12 #14 2.798 0.265 0.552 -0.287 0.000 3.599 0.028
H111 #19 N1 #2 2.696 0.321 0.653 -0.332 0.000 3.489 0.031
H111 #19 C1 #3 3.397 -0.021 0.064 -0.085 0.000 3.633 0.027
H111 #19 C6 #8 3.842 -0.024 0.021 -0.045 0.000 3.793 0.025
H111 #19 C7 #9 3.531 -0.018 0.061 -0.078 0.000 3.793 0.025
H111 #19 C8 #10 2.756 0.569 0.957 -0.388 0.000 3.793 0.025
H111 #19 C12 #14 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H211 #20 N1 #2 2.643 0.425 0.802 -0.377 0.000 3.489 0.031
H211 #20 C1 #3 3.809 -0.025 0.015 -0.040 0.000 3.633 0.027
H211 #20 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H211 #20 C12 #14 2.759 0.324 0.638 -0.314 0.000 3.599 0.028
H311 #21 N1 #2 3.387 -0.030 0.045 -0.076 0.000 3.489 0.031
H311 #21 C7 #9 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H311 #21 C8 #10 2.739 0.612 1.015 -0.403 0.000 3.793 0.025
H311 #21 C12 #14 2.781 0.289 0.587 -0.299 0.000 3.599 0.028
H311 #21 H8 #18 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H110 #22 C5 #7 2.982 0.195 0.429 -0.234 0.000 3.793 0.025
H110 #22 C6 #8 2.878 0.328 0.622 -0.294 0.000 3.793 0.025
H110 #22 C8 #10 3.197 0.049 0.198 -0.149 0.000 3.793 0.025
H110 #22 H5 #17 2.496 0.046 0.180 -0.134 0.000 2.970 0.022
H210 #23 C5 #7 2.982 0.195 0.429 -0.234 0.000 3.793 0.025
H210 #23 C6 #8 2.878 0.328 0.622 -0.294 0.000 3.793 0.025
H210 #23 C8 #10 3.197 0.049 0.198 -0.149 0.000 3.793 0.025
H210 #23 H5 #17 2.496 0.046 0.180 -0.134 0.000 2.970 0.022
H310 #24 C5 #7 4.058 -0.021 0.010 -0.032 0.000 3.793 0.025
H310 #24 C6 #8 3.490 -0.015 0.070 -0.085 0.000 3.793 0.025
H310 #24 C8 #10 2.611 1.040 1.587 -0.547 0.000 3.793 0.025
H310 #24 H8 #18 2.335 0.170 0.376 -0.205 0.000 2.970 0.022
H112 #25 N1 #2 2.643 0.425 0.802 -0.377 0.000 3.489 0.031
H112 #25 C1 #3 3.809 -0.025 0.015 -0.040 0.000 3.633 0.027
H112 #25 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H112 #25 C11 #13 2.759 0.324 0.639 -0.314 0.000 3.599 0.028
H112 #25 H211 #20 2.554 0.023 0.138 -0.115 0.000 2.970 0.022
H112 #25 H311 #21 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022
H212 #26 N1 #2 3.387 -0.030 0.045 -0.076 0.000 3.489 0.031
H212 #26 C7 #9 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H212 #26 C8 #10 2.739 0.612 1.015 -0.403 0.000 3.793 0.025
H212 #26 C11 #13 2.781 0.289 0.587 -0.299 0.000 3.599 0.028
H212 #26 H8 #18 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H212 #26 H211 #20 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022
H212 #26 H311 #21 2.603 0.008 0.110 -0.102 0.000 2.970 0.022
H312 #27 N1 #2 2.695 0.322 0.654 -0.332 0.000 3.489 0.031
H312 #27 C1 #3 3.397 -0.021 0.064 -0.085 0.000 3.633 0.027
H312 #27 C6 #8 3.842 -0.024 0.021 -0.045 0.000 3.793 0.025
H312 #27 C7 #9 3.531 -0.018 0.061 -0.078 0.000 3.793 0.025
H312 #27 C8 #10 2.756 0.569 0.957 -0.388 0.000 3.793 0.025
H312 #27 C11 #13 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIMETHYLAMMONIUM 1-CHLORO-1-NITRO-ETHYL ACETATE 981051410
New Structure Name/Conformational Index: DISJOE
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 O2N O2 #3 O2N O3 #4 OM2
O4 #5 OC=C N1 #6 NO2 C1 #7 C=C C2 #8 C=C
C3 #9 CR C4 #10 CR H3 #11 HC H4 #12 HC
H5 #13 HC H3F #14 HC H4F #15 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 32 O2 #3 32 O3 #4 35
O4 #5 6 N1 #6 45 C1 #7 2 C2 #8 2
C3 #9 1 C4 #10 1 H3 #11 5 H4 #12 5
H5 #13 5 H3F #14 5 H4F #15 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 -1.000
O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 H3 #11 0.000 H4 #12 0.000
H5 #13 0.000 H3F #14 0.000 H4F #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.140 O1 #2 -0.520 O2 #3 -0.520 O3 #4 -0.850
O4 #5 -0.357 N1 #6 0.836 C1 #7 0.344 C2 #8 -0.073
C3 #9 0.280 C4 #10 0.000 H3 #11 0.000 H4 #12 0.000
H5 #13 0.000 H3F #14 0.000 H4F #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 76.64152
Bond Stretching 2.35311
Angle Bending 13.95021
Out-of-Plane Bending 0.64066
Stretch-Bend -0.65306
Bond Torsion
Rotatable Bonds 6.01642
Ring Bonds 0.00000
Total Torsion 6.01642
Nonbonded
vdW Repulsion 28.83593
vdW Attraction -14.21119
Net vdW 14.62474
Electrostatic 39.70945
RMS gradient = 3.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #7 12 2 0 1.734 1.720 0.014 0.045 3.390
O1 #2 N1 #6 32 45 0 1.246 1.233 0.013 0.108 9.420
O2 #3 N1 #6 32 45 0 1.246 1.233 0.013 0.107 9.420
O3 #4 C2 #8 35 2 0 1.270 1.250 0.020 0.286 10.343
O4 #5 C2 #8 6 2 0 1.426 1.373 0.053 0.987 5.520
O4 #5 C3 #9 6 1 0 1.430 1.418 0.012 0.054 5.047
N1 #6 C1 #7 45 2 0 1.455 1.430 0.025 0.207 4.725
C1 #7 C2 #8 2 2 0 1.361 1.333 0.028 0.515 9.505
C3 #9 C4 #10 1 1 0 1.519 1.508 0.011 0.033 4.258
C3 #9 H3 #11 1 5 0 1.096 1.093 0.003 0.004 4.766
C3 #9 H3F #14 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #10 H4 #12 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #10 H5 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #10 H4F #15 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.3531
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O4 #5 C3 2 6 1 0 115.222 103.614 11.608 2.625 0.967
O1 N1 #6 O2 32 45 32 0 124.288 128.036 -3.748 0.464 1.467
O1 N1 #6 C1 32 45 2 0 117.529 118.082 -0.553 0.009 1.294
O2 N1 #6 C1 32 45 2 0 117.529 118.082 -0.553 0.009 1.294
CL1 C1 #7 N1 12 2 45 0 116.053 115.543 0.510 0.006 1.076
CL1 C1 #7 C2 12 2 2 0 125.286 120.132 5.154 0.523 0.931
N1 C1 #7 C2 45 2 2 0 118.661 109.231 9.430 2.174 1.194
O3 C2 #8 O4 35 2 6 0 122.794 132.391 -9.597 2.525 1.172
O3 C2 #8 C1 35 2 2 0 126.591 137.103 -10.512 2.369 0.911
O4 C2 #8 C1 6 2 2 0 110.615 121.267 -10.652 2.985 1.117
O4 C3 #9 C4 6 1 1 0 107.732 108.133 -0.401 0.004 0.992
O4 C3 #9 H3 6 1 5 0 110.473 108.577 1.896 0.061 0.781
O4 C3 #9 H3F 6 1 5 0 110.472 108.577 1.895 0.061 0.781
C4 C3 #9 H3 1 1 5 0 108.946 110.549 -1.603 0.036 0.636
C4 C3 #9 H3F 1 1 5 0 108.947 110.549 -1.602 0.036 0.636
H3 C3 #9 H3F 5 1 5 0 110.210 108.836 1.374 0.021 0.516
C3 C4 #10 H4 1 1 5 0 110.608 110.549 0.059 0.000 0.636
C3 C4 #10 H5 1 1 5 0 110.893 110.549 0.344 0.002 0.636
C3 C4 #10 H4F 1 1 5 0 110.605 110.549 0.056 0.000 0.636
H4 C4 #10 H5 5 1 5 0 108.849 108.836 0.013 0.000 0.516
H4 C4 #10 H4F 5 1 5 0 106.924 108.836 -1.912 0.042 0.516
H5 C4 #10 H4F 5 1 5 0 108.853 108.836 0.017 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 13.9502
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O4 #5 C3 2 6 1 0 115.222 11.608 0.053 0.574 0.375
C3 O4 #5 C2 1 6 2 0 115.222 11.608 0.012 0.056 0.157
O1 N1 #6 O2 32 45 32 0 124.288 -3.748 0.013 -0.036 0.300
O2 N1 #6 O1 32 45 32 0 124.288 -3.748 0.013 -0.036 0.300
O1 N1 #6 C1 32 45 2 0 117.529 -0.553 0.013 -0.005 0.300
C1 N1 #6 O1 2 45 32 0 117.529 -0.553 0.025 -0.011 0.300
O2 N1 #6 C1 32 45 2 0 117.529 -0.553 0.013 -0.005 0.300
C1 N1 #6 O2 2 45 32 0 117.529 -0.553 0.025 -0.011 0.300
CL1 C1 #7 N1 12 2 45 0 116.053 0.510 0.014 0.009 0.500
N1 C1 #7 CL1 45 2 12 0 116.053 0.510 0.025 0.010 0.300
CL1 C1 #7 C2 12 2 2 0 125.286 5.154 0.014 0.089 0.500
C2 C1 #7 CL1 2 2 12 0 125.286 5.154 0.028 0.110 0.300
N1 C1 #7 C2 45 2 2 0 118.661 9.430 0.025 0.180 0.300
C2 C1 #7 N1 2 2 45 0 118.661 9.430 0.028 0.201 0.300
O3 C2 #8 O4 35 2 6 0 122.794 -9.597 0.020 -0.145 0.300
O4 C2 #8 O3 6 2 35 0 122.794 -9.597 0.053 -0.380 0.300
O3 C2 #8 C1 35 2 2 0 126.591 -10.512 0.020 -0.158 0.300
C1 C2 #8 O3 2 2 35 0 126.591 -10.512 0.028 -0.224 0.300
O4 C2 #8 C1 6 2 2 0 110.615 -10.652 0.053 -0.809 0.576
C1 C2 #8 O4 2 2 6 0 110.615 -10.652 0.028 -0.089 0.118
O4 C3 #9 C4 6 1 1 0 107.732 -0.401 0.012 -0.005 0.417
C4 C3 #9 O4 1 1 6 0 107.732 -0.401 0.011 -0.002 0.173
O4 C3 #9 H3 6 1 5 0 110.473 1.896 0.012 0.026 0.436
H3 C3 #9 O4 5 1 6 0 110.473 1.896 0.003 0.000 0.013
O4 C3 #9 H3F 6 1 5 0 110.472 1.895 0.012 0.026 0.436
H3F C3 #9 O4 5 1 6 0 110.472 1.895 0.003 0.000 0.013
C4 C3 #9 H3 1 1 5 0 108.946 -1.603 0.011 -0.010 0.227
H3 C3 #9 C4 5 1 1 0 108.946 -1.603 0.003 -0.001 0.070
C4 C3 #9 H3F 1 1 5 0 108.947 -1.602 0.011 -0.010 0.227
H3F C3 #9 C4 5 1 1 0 108.947 -1.602 0.003 -0.001 0.070
H3 C3 #9 H3F 5 1 5 0 110.210 1.374 0.003 0.001 0.115
H3F C3 #9 H3 5 1 5 0 110.210 1.374 0.003 0.001 0.115
C3 C4 #10 H4 1 1 5 0 110.608 0.059 0.011 0.000 0.227
H4 C4 #10 C3 5 1 1 0 110.608 0.059 0.002 0.000 0.070
C3 C4 #10 H5 1 1 5 0 110.893 0.344 0.011 0.002 0.227
H5 C4 #10 C3 5 1 1 0 110.893 0.344 0.001 0.000 0.070
C3 C4 #10 H4F 1 1 5 0 110.605 0.056 0.011 0.000 0.227
H4F C4 #10 C3 5 1 1 0 110.605 0.056 0.002 0.000 0.070
H4 C4 #10 H5 5 1 5 0 108.849 0.013 0.002 0.000 0.115
H5 C4 #10 H4 5 1 5 0 108.849 0.013 0.001 0.000 0.115
H4 C4 #10 H4F 5 1 5 0 106.924 -1.912 0.002 -0.001 0.115
H4F C4 #10 H4 5 1 5 0 106.924 -1.912 0.002 -0.001 0.115
H5 C4 #10 H4F 5 1 5 0 108.853 0.017 0.001 0.000 0.115
H4F C4 #10 H5 5 1 5 0 108.853 0.017 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6531
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 O2 C1 #7 32 45 32 2 -8.441 0.234 0.150
O1 N1 C1 O2 #3 32 45 2 32 7.861 0.203 0.150
O2 N1 C1 O1 #2 32 45 2 32 -7.861 0.203 0.150
CL1 C1 N1 C2 #8 12 2 45 2 0.000 0.000 0.020
CL1 C1 C2 N1 #6 12 2 2 45 0.000 0.000 0.020
N1 C1 C2 CL1 #1 45 2 2 12 0.000 0.000 0.020
O3 C2 O4 C1 #7 35 2 6 2 0.000 0.000 0.020
O3 C2 C1 O4 #5 35 2 2 6 0.000 0.000 0.020
O4 C2 C1 O3 #4 6 2 2 35 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6407
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #7 N1 #6 O1 12 2 45 32 0 -85.565 2.187 0.000 2.200 0.000
CL1 C1 #7 N1 #6 O2 12 2 45 32 0 85.563 2.187 0.000 2.200 0.000
CL1 C1 #7 C2 #8 O3 12 2 2 35 0 -179.998 0.000 0.000 12.000 0.000
CL1 C1 #7 C2 #8 O4 12 2 2 6 0 0.000 0.000 0.000 12.000 0.000
O1 N1 #6 C1 #7 C2 32 45 2 2 0 94.438 2.199 0.000 2.212 0.000
O2 N1 #6 C1 #7 C2 32 45 2 2 0 -94.433 2.199 0.000 2.212 0.000
O3 C2 #8 O4 #5 C3 35 2 6 1 0 -0.002 0.000 0.000 3.100 0.000
O3 C2 #8 C1 #7 N1 35 2 2 45 0 -0.002 0.000 0.000 12.000 0.000
O4 C2 #8 C1 #7 N1 6 2 2 45 0 179.997 0.000 0.000 12.000 0.000
O4 C3 #9 C4 #10 H4 6 1 1 5 0 59.139 0.295 -0.654 1.072 0.279
O4 C3 #9 C4 #10 H5 6 1 1 5 0 -179.998 0.000 -0.654 1.072 0.279
O4 C3 #9 C4 #10 H4F 6 1 1 5 0 -59.132 0.295 -0.654 1.072 0.279
C1 C2 #8 O4 #5 C3 2 2 6 1 0 179.999 0.000 -1.953 3.953 -1.055
C2 O4 #5 C3 #9 C4 2 6 1 1 0 -179.998 0.000 0.000 0.000 0.200
C2 O4 #5 C3 #9 H3 2 6 1 5 0 -61.102 0.000 0.000 0.000 0.306
C2 O4 #5 C3 #9 H3F 2 6 1 5 0 61.106 0.000 0.000 0.000 0.306
H3 C3 #9 C4 #10 H4 5 1 1 5 0 -60.729 -0.843 0.284 -1.386 0.314
H3 C3 #9 C4 #10 H5 5 1 1 5 0 60.134 -0.830 0.284 -1.386 0.314
H3 C3 #9 C4 #10 H4F 5 1 1 5 0 -179.000 0.000 0.284 -1.386 0.314
H4 C4 #10 C3 #9 H3F 5 1 1 5 0 179.006 0.000 0.284 -1.386 0.314
H5 C4 #10 C3 #9 H3F 5 1 1 5 0 -60.131 -0.830 0.284 -1.386 0.314
H3F C3 #9 C4 #10 H4F 5 1 1 5 0 60.735 -0.843 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 6.0164
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
60.351 14.625 28.836 -14.211 39.709 6.016
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 CL1 #1 3.343 0.141 0.860 -0.718 5.343 3.888 0.135
O2 #3 CL1 #1 3.343 0.141 0.860 -0.718 5.343 3.888 0.135
O3 #4 CL1 #1 3.958 -0.118 0.307 -0.425 7.395 4.203 0.143
O3 #4 O1 #2 3.430 0.100 0.478 -0.379 42.175 4.030 0.066
O3 #4 O2 #3 3.430 0.100 0.478 -0.379 42.175 4.030 0.066
O4 #5 CL1 #1 2.866 2.388 4.218 -1.830 4.265 3.866 0.132
N1 #6 O3 #4 2.828 3.645 5.446 -1.800 -61.464 4.178 0.073
N1 #6 O4 #5 3.658 -0.063 0.122 -0.185 -20.022 3.827 0.069
C2 #8 O1 #2 3.171 0.369 0.909 -0.540 2.947 3.955 0.064
C2 #8 O2 #3 3.171 0.369 0.909 -0.540 2.947 3.955 0.064
C3 #9 CL1 #1 4.291 -0.119 0.058 -0.177 -2.999 4.017 0.136
C3 #9 O3 #4 2.732 4.469 6.491 -2.022 -21.305 4.141 0.069
C3 #9 C1 #7 3.594 0.014 0.316 -0.302 6.591 4.075 0.067
C4 #10 CL1 #1 4.876 -0.065 0.011 -0.076 0.000 4.017 0.136
C4 #10 O3 #4 4.229 -0.068 0.053 -0.121 0.000 4.141 0.069
C4 #10 C1 #7 4.667 -0.043 0.011 -0.055 0.000 4.075 0.067
C4 #10 C2 #8 3.706 -0.029 0.218 -0.247 0.000 4.075 0.067
H3 #11 O3 #4 2.714 0.881 1.378 -0.497 0.000 3.879 0.025
H3 #11 C1 #7 3.943 -0.023 0.015 -0.038 0.000 3.793 0.025
H3 #11 C2 #8 2.702 0.716 1.156 -0.440 0.000 3.793 0.025
H4 #12 O4 #5 2.636 0.244 0.563 -0.319 0.000 3.325 0.035
H4 #12 C2 #8 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025
H4 #12 H3 #11 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H5 #13 O4 #5 3.344 -0.035 0.033 -0.068 0.000 3.325 0.035
H5 #13 H3 #11 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H3F #14 O3 #4 2.714 0.881 1.378 -0.497 0.000 3.879 0.025
H3F #14 C1 #7 3.943 -0.023 0.015 -0.038 0.000 3.793 0.025
H3F #14 C2 #8 2.702 0.716 1.156 -0.440 0.000 3.793 0.025
H3F #14 H4 #12 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H3F #14 H5 #13 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H4F #15 O4 #5 2.636 0.244 0.563 -0.319 0.000 3.325 0.035
H4F #15 C2 #8 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025
H4F #15 H3 #11 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H4F #15 H3F #14 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
S-METHYL-ISOTHIOSEMICARBAZIDE NITRATE 981051410
New Structure Name/Conformational Index: DITRAZ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C1 #2 CNN+ N1 #3 NCN+ N2 #4 NCN+
N3 #5 NR C2 #6 CR H1 #7 HNN+ H2 #8 HNN+
H33 #9 HNN+ H4 #10 HNR H5 #11 HNR H6 #12 HC
H7 #13 HC H8 #14 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C1 #2 57 N1 #3 55 N2 #4 55
N3 #5 8 C2 #6 1 H1 #7 36 H2 #8 36
H33 #9 36 H4 #10 23 H5 #11 23 H6 #12 5
H7 #13 5 H8 #14 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 N1 #3 0.500 N2 #4 0.500
N3 #5 0.000 C2 #6 0.000 H1 #7 0.000 H2 #8 0.000
H33 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000
H7 #13 0.000 H8 #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.361 C1 #2 0.840 N1 #3 -0.754 N2 #4 -0.527
N3 #5 -0.497 C2 #6 0.230 H1 #7 0.450 H2 #8 0.450
H33 #9 0.450 H4 #10 0.360 H5 #11 0.360 H6 #12 0.000
H7 #13 0.000 H8 #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 25.28389
Bond Stretching 0.60259
Angle Bending 5.16654
Out-of-Plane Bending 0.01530
Stretch-Bend 0.36681
Bond Torsion
Rotatable Bonds 7.91212
Ring Bonds 0.00000
Total Torsion 7.91212
Nonbonded
vdW Repulsion 10.84520
vdW Attraction -6.32042
Net vdW 4.52478
Electrostatic 6.69575
RMS gradient = 3.41E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #2 15 57 0 1.734 1.713 0.021 0.116 3.993
S1 #1 C2 #6 15 1 0 1.809 1.805 0.004 0.004 2.893
C1 #2 N1 #3 57 55 0 1.313 1.319 -0.006 0.019 7.227
C1 #2 N2 #4 57 55 0 1.334 1.319 0.015 0.114 7.227
N1 #3 H1 #7 55 36 0 1.009 1.014 -0.005 0.012 6.744
N1 #3 H2 #8 55 36 0 1.014 1.014 0.000 0.000 6.744
N2 #4 N3 #5 55 8 0 1.392 1.360 0.032 0.296 4.229
N2 #4 H33 #9 55 36 0 1.019 1.014 0.005 0.012 6.744
N3 #5 H4 #10 8 23 0 1.026 1.019 0.007 0.021 6.490
N3 #5 H5 #11 8 23 0 1.023 1.019 0.004 0.009 6.490
C2 #6 H6 #12 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H7 #13 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H8 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.6026
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 57 15 1 0 99.670 98.686 0.984 0.027 1.301
S1 C1 #2 N1 15 57 55 0 115.473 123.646 -8.173 1.522 0.983
S1 C1 #2 N2 15 57 55 0 123.295 123.646 -0.351 0.003 0.983
N1 C1 #2 N2 55 57 55 0 121.216 126.476 -5.260 0.538 0.855
C1 N1 #3 H1 57 55 36 0 123.430 119.499 3.931 0.218 0.663
C1 N1 #3 H2 57 55 36 0 117.682 119.499 -1.817 0.049 0.663
H1 N1 #3 H2 36 55 36 0 118.878 117.729 1.149 0.010 0.355
C1 N2 #4 N3 57 55 8 0 120.059 113.209 6.850 1.233 1.259
C1 N2 #4 H33 57 55 36 0 118.385 119.499 -1.114 0.018 0.663
N3 N2 #4 H33 8 55 36 0 121.515 122.000 -0.485 0.003 0.656
N2 N3 #5 H4 55 8 23 0 112.085 106.000 6.085 0.675 0.868
N2 N3 #5 H5 55 8 23 0 111.850 106.000 5.850 0.625 0.868
H4 N3 #5 H5 23 8 23 0 110.235 105.998 4.237 0.227 0.595
S1 C2 #6 H6 15 1 5 0 110.602 109.609 0.993 0.012 0.576
S1 C2 #6 H7 15 1 5 0 110.171 109.609 0.562 0.004 0.576
S1 C2 #6 H8 15 1 5 0 109.384 109.609 -0.225 0.001 0.576
H6 C2 #6 H7 5 1 5 0 109.199 108.836 0.363 0.001 0.516
H6 C2 #6 H8 5 1 5 0 108.703 108.836 -0.133 0.000 0.516
H7 C2 #6 H8 5 1 5 0 108.742 108.836 -0.094 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 5.1665
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 57 15 1 0 99.670 0.984 0.021 0.015 0.300
C2 S1 #1 C1 1 15 57 0 99.670 0.984 0.004 0.003 0.300
S1 C1 #2 N1 15 57 55 0 115.473 -8.173 0.021 -0.211 0.500
N1 C1 #2 S1 55 57 15 0 115.473 -8.173 -0.006 0.037 0.300
S1 C1 #2 N2 15 57 55 0 123.295 -0.351 0.021 -0.009 0.500
N2 C1 #2 S1 55 57 15 0 123.295 -0.351 0.015 -0.004 0.300
N1 C1 #2 N2 55 57 55 0 121.216 -5.260 -0.006 0.010 0.125
N2 C1 #2 N1 55 57 55 0 121.216 -5.260 0.015 -0.025 0.125
C1 N1 #3 H1 57 55 36 0 123.430 3.931 -0.006 -0.005 0.080
H1 N1 #3 C1 36 55 57 0 123.430 3.931 -0.005 -0.005 0.093
C1 N1 #3 H2 57 55 36 0 117.682 -1.817 -0.006 0.002 0.080
H2 N1 #3 C1 36 55 57 0 117.682 -1.817 0.000 0.000 0.093
H1 N1 #3 H2 36 55 36 0 118.878 1.149 -0.005 -0.002 0.106
H2 N1 #3 H1 36 55 36 0 118.878 1.149 0.000 0.000 0.106
C1 N2 #4 N3 57 55 8 0 120.059 6.850 0.015 0.077 0.300
N3 N2 #4 C1 8 55 57 0 120.059 6.850 0.032 0.166 0.300
C1 N2 #4 H33 57 55 36 0 118.385 -1.114 0.015 -0.003 0.080
H33 N2 #4 C1 36 55 57 0 118.385 -1.114 0.005 -0.001 0.093
N3 N2 #4 H33 8 55 36 0 121.515 -0.485 0.032 -0.012 0.300
H33 N2 #4 N3 36 55 8 0 121.515 -0.485 0.005 -0.001 0.100
N2 N3 #5 H4 55 8 23 0 112.085 6.085 0.032 0.148 0.300
H4 N3 #5 N2 23 8 55 0 112.085 6.085 0.007 0.010 0.100
N2 N3 #5 H5 55 8 23 0 111.850 5.850 0.032 0.142 0.300
H5 N3 #5 N2 23 8 55 0 111.850 5.850 0.004 0.007 0.100
H4 N3 #5 H5 23 8 23 0 110.235 4.237 0.007 0.014 0.190
H5 N3 #5 H4 23 8 23 0 110.235 4.237 0.004 0.009 0.190
S1 C2 #6 H6 15 1 5 0 110.602 0.993 0.004 0.003 0.255
H6 C2 #6 S1 5 1 15 0 110.602 0.993 0.000 0.000 0.018
S1 C2 #6 H7 15 1 5 0 110.171 0.562 0.004 0.002 0.255
H7 C2 #6 S1 5 1 15 0 110.171 0.562 0.000 0.000 0.018
S1 C2 #6 H8 15 1 5 0 109.384 -0.225 0.004 -0.001 0.255
H8 C2 #6 S1 5 1 15 0 109.384 -0.225 0.000 0.000 0.018
H6 C2 #6 H7 5 1 5 0 109.199 0.363 0.000 0.000 0.115
H7 C2 #6 H6 5 1 5 0 109.199 0.363 0.000 0.000 0.115
H6 C2 #6 H8 5 1 5 0 108.703 -0.133 0.000 0.000 0.115
H8 C2 #6 H6 5 1 5 0 108.703 -0.133 0.000 0.000 0.115
H7 C2 #6 H8 5 1 5 0 108.742 -0.094 0.000 0.000 0.115
H8 C2 #6 H7 5 1 5 0 108.742 -0.094 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3668
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 N1 N2 #4 15 57 55 55 -1.222 0.003 0.080
S1 C1 N2 N1 #3 15 57 55 55 1.319 0.003 0.080
N1 C1 N2 S1 #1 55 57 55 15 -1.289 0.003 0.080
C1 N1 H1 H2 #8 57 55 36 36 1.054 0.000 0.020
C1 N1 H2 H1 #7 57 55 36 36 -0.994 0.000 0.020
H1 N1 H2 C1 #2 36 55 36 57 1.005 0.000 0.020
C1 N2 N3 H33 #9 57 55 8 36 -2.018 0.002 0.020
C1 N2 H33 N3 #5 57 55 36 8 1.986 0.002 0.020
N3 N2 H33 C1 #2 8 55 36 57 -2.049 0.002 0.020
N2 N3 H4 H5 #11 55 8 23 23 49.989 0.000 0.000
N2 N3 H5 H4 #10 55 8 23 23 -49.876 0.000 0.000
H4 N3 H5 N2 #4 23 8 23 55 49.149 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0153
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #2 N1 #3 H1 15 57 55 36 0 179.182 0.002 0.000 10.000 0.000
S1 C1 #2 N1 #3 H2 15 57 55 36 0 0.373 0.000 0.000 10.000 0.000
S1 C1 #2 N2 #4 N3 15 57 55 8 0 1.639 0.008 0.000 10.000 0.000
S1 C1 #2 N2 #4 H33 15 57 55 36 0 179.345 0.001 0.000 10.000 0.000
C1 S1 #1 C2 #6 H6 57 15 1 5 0 61.485 0.001 0.000 0.000 0.400
C1 S1 #1 C2 #6 H7 57 15 1 5 0 -59.336 0.000 0.000 0.000 0.400
C1 S1 #1 C2 #6 H8 57 15 1 5 0 -178.817 0.000 0.000 0.000 0.400
C1 N2 #4 N3 #5 H4 57 55 8 23 0 -29.042 0.848 0.000 3.600 0.000
C1 N2 #4 N3 #5 H5 57 55 8 23 0 -153.433 0.720 0.000 3.600 0.000
N1 C1 #2 S1 #1 C2 55 57 15 1 0 96.899 1.402 0.000 1.423 0.000
N1 C1 #2 N2 #4 N3 55 57 55 8 0 -179.904 0.000 0.000 10.000 0.000
N1 C1 #2 N2 #4 H33 55 57 55 36 0 -2.198 0.974 0.273 8.025 0.692
N2 C1 #2 S1 #1 C2 55 57 15 1 0 -84.563 1.410 0.000 1.423 0.000
N2 C1 #2 N1 #3 H1 55 57 55 36 0 0.610 0.966 0.273 8.025 0.692
N2 C1 #2 N1 #3 H2 55 57 55 36 0 -178.199 0.010 0.273 8.025 0.692
H33 N2 #4 N3 #5 H4 36 55 8 23 0 153.326 0.725 0.000 3.600 0.000
H33 N2 #4 N3 #5 H5 36 55 8 23 0 28.935 0.843 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 7.9121
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
19.133 4.525 10.845 -6.320 6.696 7.912
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #5 S1 #1 2.993 4.062 6.518 -2.456 14.684 4.215 0.134
N3 #5 N1 #3 3.574 -0.044 0.190 -0.234 25.767 3.872 0.069
C2 #6 N1 #3 3.445 -0.020 0.247 -0.267 -12.366 3.819 0.068
C2 #6 N2 #4 3.423 -0.012 0.266 -0.278 -8.698 3.819 0.068
C2 #6 N3 #5 3.526 0.008 0.318 -0.309 -10.615 3.984 0.070
H1 #7 N2 #4 2.578 0.137 0.400 -0.263 -22.494 3.146 0.036
H2 #8 S1 #1 2.616 -0.023 0.068 -0.092 -15.175 2.793 0.030
H2 #8 N2 #4 3.207 -0.035 0.028 -0.064 -18.150 3.146 0.036
H2 #8 C2 #6 3.467 -0.030 0.016 -0.046 9.772 3.276 0.033
H33 #9 N1 #3 2.509 0.225 0.537 -0.312 -33.034 3.146 0.036
H33 #9 H1 #7 2.360 -0.007 0.077 -0.084 27.901 2.614 0.022
H4 #10 S1 #1 2.543 -0.014 0.097 -0.110 -16.640 2.793 0.030
H4 #10 C1 #2 2.510 0.349 0.707 -0.358 29.411 3.252 0.033
H4 #10 C2 #6 3.309 -0.033 0.029 -0.062 8.186 3.276 0.033
H5 #11 C1 #2 3.187 -0.033 0.043 -0.076 23.261 3.252 0.033
H5 #11 H33 #9 2.351 -0.005 0.081 -0.086 16.801 2.614 0.022
H6 #12 C1 #2 2.911 0.116 0.330 -0.214 0.000 3.563 0.029
H6 #12 N2 #4 3.187 -0.025 0.077 -0.102 0.000 3.409 0.033
H6 #12 N3 #5 3.005 0.106 0.308 -0.202 0.000 3.667 0.028
H6 #12 H4 #10 2.947 -0.019 0.011 -0.030 0.000 2.792 0.021
H7 #13 C1 #2 2.885 0.138 0.365 -0.227 0.000 3.563 0.029
H7 #13 N1 #3 3.224 -0.028 0.066 -0.094 0.000 3.409 0.033
H7 #13 N2 #4 3.729 -0.026 0.010 -0.036 0.000 3.409 0.033
H8 #14 C1 #2 3.684 -0.028 0.019 -0.046 0.000 3.563 0.029
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-(4-CHLOROPHENYL)-2-CYCLOBUTYLETHANONE ALPHA-CYCLOBUTYL-4- 981051410
New Structure Name/Conformational Index: DITYAG10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 O=CR C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 C=OR C8 #10 CR C9 #11 CR4R C10 #12 CR4R
C11 #13 CR4R C12 #14 CR4R H2 #15 HC H3 #16 HC
H5 #17 HC H6 #18 HC H81 #19 HC H82 #20 HC
H9 #21 HC H101 #22 HC H102 #23 HC H111 #24 HC
H112 #25 HC H121 #26 HC H122 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 7 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 3 C8 #10 1 C9 #11 20 C10 #12 20
C11 #13 20 C12 #14 20 H2 #15 5 H3 #16 5
H5 #17 5 H6 #18 5 H81 #19 5 H82 #20 5
H9 #21 5 H101 #22 5 H102 #23 5 H111 #24 5
H112 #25 5 H121 #26 5 H122 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H2 #15 0.000 H3 #16 0.000
H5 #17 0.000 H6 #18 0.000 H81 #19 0.000 H82 #20 0.000
H9 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000
H112 #25 0.000 H121 #26 0.000 H122 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.177 O1 #2 -0.570 C1 #3 0.086 C2 #4 -0.150
C3 #5 -0.150 C4 #6 0.177 C5 #7 -0.150 C6 #8 -0.150
C7 #9 0.423 C8 #10 0.061 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H2 #15 0.150 H3 #16 0.150
H5 #17 0.150 H6 #18 0.150 H81 #19 0.000 H82 #20 0.000
H9 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000
H112 #25 0.000 H121 #26 0.000 H122 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.54243
Bond Stretching 2.75221
Angle Bending 3.87574
Out-of-Plane Bending 0.00009
Stretch-Bend 0.01650
Bond Torsion
Rotatable Bonds -0.56691
Ring Bonds 6.16252
Total Torsion 5.59560
Nonbonded
vdW Repulsion 48.40568
vdW Attraction -25.21815
Net vdW 23.18753
Electrostatic 11.11476
RMS gradient = 2.80E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C4 #6 12 37 0 1.720 1.721 -0.001 0.000 3.378
O1 #2 C7 #9 7 3 0 1.229 1.222 0.007 0.050 12.950
C1 #3 C2 #4 37 37 0 1.401 1.374 0.027 0.281 5.573
C1 #3 C6 #8 37 37 0 1.403 1.374 0.029 0.329 5.573
C1 #3 C7 #9 37 3 1 1.496 1.457 0.039 0.457 4.488
C2 #4 C3 #5 37 37 0 1.400 1.374 0.026 0.254 5.573
C2 #4 H2 #15 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #5 C4 #6 37 37 0 1.394 1.374 0.020 0.154 5.573
C3 #5 H3 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #6 C5 #7 37 37 0 1.392 1.374 0.018 0.129 5.573
C5 #7 C6 #8 37 37 0 1.398 1.374 0.024 0.217 5.573
C5 #7 H5 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #8 H6 #18 37 5 0 1.089 1.084 0.005 0.011 5.306
C7 #9 C8 #10 3 1 0 1.518 1.492 0.026 0.194 4.190
C8 #10 C9 #11 1 20 0 1.525 1.504 0.021 0.142 4.650
C8 #10 H81 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #10 H82 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #11 C10 #12 20 20 0 1.553 1.526 0.027 0.185 3.663
C9 #11 C12 #14 20 20 0 1.552 1.526 0.026 0.172 3.663
C9 #11 H9 #21 20 5 0 1.100 1.093 0.007 0.018 4.852
C10 #12 C11 #13 20 20 0 1.542 1.526 0.016 0.066 3.663
C10 #12 H101 #22 20 5 0 1.096 1.093 0.003 0.004 4.852
C10 #12 H102 #23 20 5 0 1.093 1.093 0.000 0.000 4.852
C11 #13 C12 #14 20 20 0 1.542 1.526 0.016 0.067 3.663
C11 #13 H111 #24 20 5 0 1.093 1.093 0.000 0.000 4.852
C11 #13 H112 #25 20 5 0 1.096 1.093 0.003 0.003 4.852
C12 #14 H121 #26 20 5 0 1.096 1.093 0.003 0.004 4.852
C12 #14 H122 #27 20 5 0 1.093 1.093 0.000 0.000 4.852
TOTAL BOND STRAIN ENERGY = 2.7522
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 37 37 37 0 119.197 119.977 -0.780 0.009 0.669
C2 C1 #3 C7 37 37 3 1 122.452 114.475 7.977 1.051 0.798
C6 C1 #3 C7 37 37 3 1 118.351 114.475 3.876 0.256 0.798
C1 C2 #4 C3 37 37 37 0 120.157 119.977 0.180 0.000 0.669
C1 C2 #4 H2 37 37 5 0 121.759 120.571 1.188 0.017 0.563
C3 C2 #4 H2 37 37 5 0 118.083 120.571 -2.488 0.078 0.563
C2 C3 #5 C4 37 37 37 0 120.037 119.977 0.060 0.000 0.669
C2 C3 #5 H3 37 37 5 0 119.725 120.571 -0.846 0.009 0.563
C4 C3 #5 H3 37 37 5 0 120.237 120.571 -0.334 0.001 0.563
CL1 C4 #6 C3 12 37 37 0 119.787 118.495 1.292 0.034 0.950
CL1 C4 #6 C5 12 37 37 0 119.879 118.495 1.384 0.040 0.950
C3 C4 #6 C5 37 37 37 0 120.334 119.977 0.357 0.002 0.669
C4 C5 #7 C6 37 37 37 0 119.711 119.977 -0.266 0.001 0.669
C4 C5 #7 H5 37 37 5 0 120.607 120.571 0.036 0.000 0.563
C6 C5 #7 H5 37 37 5 0 119.682 120.571 -0.889 0.010 0.563
C1 C6 #8 C5 37 37 37 0 120.564 119.977 0.587 0.005 0.669
C1 C6 #8 H6 37 37 5 0 120.263 120.571 -0.308 0.001 0.563
C5 C6 #8 H6 37 37 5 0 119.173 120.571 -1.398 0.024 0.563
O1 C7 #9 C1 7 3 37 1 119.107 119.968 -0.861 0.012 0.734
O1 C7 #9 C8 7 3 1 0 122.075 124.410 -2.335 0.114 0.938
C1 C7 #9 C8 37 3 1 1 118.818 115.191 3.627 0.295 1.051
C7 C8 #10 C9 3 1 20 0 113.783 111.830 1.953 0.080 0.969
C7 C8 #10 H81 3 1 5 0 107.926 108.385 -0.459 0.003 0.650
C7 C8 #10 H82 3 1 5 0 108.250 108.385 -0.135 0.000 0.650
C9 C8 #10 H81 20 1 5 0 108.499 111.000 -2.501 0.099 0.706
C9 C8 #10 H82 20 1 5 0 109.546 111.000 -1.454 0.033 0.706
H81 C8 #10 H82 5 1 5 0 108.723 108.836 -0.113 0.000 0.516
C8 C9 #11 C10 1 20 20 0 117.293 113.313 3.980 0.169 0.502
C8 C9 #11 C12 1 20 20 0 115.808 113.313 2.495 0.067 0.502
C8 C9 #11 H9 1 20 5 0 111.322 114.057 -2.735 0.070 0.417
C10 C9 #11 C12 20 20 20 4 86.616 90.294 -3.678 0.350 1.149
C10 C9 #11 H9 20 20 5 0 112.271 113.940 -1.669 0.035 0.564
C12 C9 #11 H9 20 20 5 0 111.429 113.940 -2.511 0.079 0.564
C9 C10 #12 C11 20 20 20 4 87.289 90.294 -3.005 0.232 1.149
C9 C10 #12 H101 20 20 5 0 114.530 113.940 0.590 0.004 0.564
C9 C10 #12 H102 20 20 5 0 115.772 113.940 1.832 0.041 0.564
C11 C10 #12 H101 20 20 5 0 113.568 113.940 -0.372 0.002 0.564
C11 C10 #12 H102 20 20 5 0 115.542 113.940 1.602 0.031 0.564
H101 C10 #12 H102 5 20 5 0 108.970 109.107 -0.137 0.000 0.439
C10 C11 #13 C12 20 20 20 4 87.360 90.294 -2.934 0.221 1.149
C10 C11 #13 H111 20 20 5 0 115.843 113.940 1.903 0.044 0.564
C10 C11 #13 H112 20 20 5 0 113.735 113.940 -0.205 0.001 0.564
C12 C11 #13 H111 20 20 5 0 115.852 113.940 1.912 0.045 0.564
C12 C11 #13 H112 20 20 5 0 113.742 113.940 -0.198 0.000 0.564
H111 C11 #13 H112 5 20 5 0 109.105 109.107 -0.002 0.000 0.439
C9 C12 #14 C11 20 20 20 4 87.320 90.294 -2.974 0.227 1.149
C9 C12 #14 H121 20 20 5 0 114.611 113.940 0.671 0.006 0.564
C9 C12 #14 H122 20 20 5 0 115.718 113.940 1.778 0.039 0.564
C11 C12 #14 H121 20 20 5 0 113.490 113.940 -0.450 0.003 0.564
C11 C12 #14 H122 20 20 5 0 115.617 113.940 1.677 0.034 0.564
H121 C12 #14 H122 5 20 5 0 108.931 109.107 -0.176 0.000 0.439
TOTAL ANGLE STRAIN ENERGY = 3.8757
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 37 37 37 0 119.197 -0.780 0.027 0.022 -0.411
C6 C1 #3 C2 37 37 37 0 119.197 -0.780 0.029 0.024 -0.411
C2 C1 #3 C7 37 37 3 1 122.452 7.977 0.027 0.118 0.217
C7 C1 #3 C2 3 37 37 1 122.452 7.977 0.039 0.140 0.179
C6 C1 #3 C7 37 37 3 1 118.351 3.876 0.029 0.062 0.217
C7 C1 #3 C6 3 37 37 1 118.351 3.876 0.039 0.068 0.179
C1 C2 #4 C3 37 37 37 0 120.157 0.180 0.027 -0.005 -0.411
C3 C2 #4 C1 37 37 37 0 120.157 0.180 0.026 -0.005 -0.411
C1 C2 #4 H2 37 37 5 0 121.759 1.188 0.027 0.020 0.250
H2 C2 #4 C1 5 37 37 0 121.759 1.188 0.002 0.002 0.279
C3 C2 #4 H2 37 37 5 0 118.083 -2.488 0.026 -0.040 0.250
H2 C2 #4 C3 5 37 37 0 118.083 -2.488 0.002 -0.003 0.279
C2 C3 #5 C4 37 37 37 0 120.037 0.060 0.026 -0.002 -0.411
C4 C3 #5 C2 37 37 37 0 120.037 0.060 0.020 -0.001 -0.411
C2 C3 #5 H3 37 37 5 0 119.725 -0.846 0.026 -0.014 0.250
H3 C3 #5 C2 5 37 37 0 119.725 -0.846 0.003 -0.002 0.279
C4 C3 #5 H3 37 37 5 0 120.237 -0.334 0.020 -0.004 0.250
H3 C3 #5 C4 5 37 37 0 120.237 -0.334 0.003 -0.001 0.279
CL1 C4 #6 C3 12 37 37 0 119.787 1.292 -0.001 -0.002 0.500
C3 C4 #6 CL1 37 37 12 0 119.787 1.292 0.020 0.019 0.300
CL1 C4 #6 C5 12 37 37 0 119.879 1.384 -0.001 -0.002 0.500
C5 C4 #6 CL1 37 37 12 0 119.879 1.384 0.018 0.019 0.300
C3 C4 #6 C5 37 37 37 0 120.334 0.357 0.020 -0.007 -0.411
C5 C4 #6 C3 37 37 37 0 120.334 0.357 0.018 -0.007 -0.411
C4 C5 #7 C6 37 37 37 0 119.711 -0.266 0.018 0.005 -0.411
C6 C5 #7 C4 37 37 37 0 119.711 -0.266 0.024 0.007 -0.411
C4 C5 #7 H5 37 37 5 0 120.607 0.036 0.018 0.000 0.250
H5 C5 #7 C4 5 37 37 0 120.607 0.036 0.003 0.000 0.279
C6 C5 #7 H5 37 37 5 0 119.682 -0.889 0.024 -0.013 0.250
H5 C5 #7 C6 5 37 37 0 119.682 -0.889 0.003 -0.002 0.279
C1 C6 #8 C5 37 37 37 0 120.564 0.587 0.029 -0.018 -0.411
C5 C6 #8 C1 37 37 37 0 120.564 0.587 0.024 -0.014 -0.411
C1 C6 #8 H6 37 37 5 0 120.263 -0.308 0.029 -0.006 0.250
H6 C6 #8 C1 5 37 37 0 120.263 -0.308 0.005 -0.001 0.279
C5 C6 #8 H6 37 37 5 0 119.173 -1.398 0.024 -0.021 0.250
H6 C6 #8 C5 5 37 37 0 119.173 -1.398 0.005 -0.005 0.279
O1 C7 #9 C1 7 3 37 2 119.107 -0.861 0.007 -0.011 0.707
C1 C7 #9 O1 37 3 7 2 119.107 -0.861 0.039 -0.001 0.007
O1 C7 #9 C8 7 3 1 0 122.075 -2.335 0.007 -0.037 0.856
C8 C7 #9 O1 1 3 7 0 122.075 -2.335 0.026 -0.023 0.154
C1 C7 #9 C8 37 3 1 2 118.818 3.627 0.039 0.074 0.207
C8 C7 #9 C1 1 3 37 2 118.818 3.627 0.026 0.051 0.217
C7 C8 #10 C9 3 1 20 0 113.783 1.953 0.026 0.038 0.300
C9 C8 #10 C7 20 1 3 0 113.783 1.953 0.021 0.031 0.300
C7 C8 #10 H81 3 1 5 0 107.926 -0.459 0.026 -0.005 0.157
H81 C8 #10 C7 5 1 3 0 107.926 -0.459 0.003 0.000 0.115
C7 C8 #10 H82 3 1 5 0 108.250 -0.135 0.026 -0.001 0.157
H82 C8 #10 C7 5 1 3 0 108.250 -0.135 0.003 0.000 0.115
C9 C8 #10 H81 20 1 5 0 108.499 -2.501 0.021 -0.043 0.327
H81 C8 #10 C9 5 1 20 0 108.499 -2.501 0.003 -0.001 0.069
C9 C8 #10 H82 20 1 5 0 109.546 -1.454 0.021 -0.025 0.327
H82 C8 #10 C9 5 1 20 0 109.546 -1.454 0.003 -0.001 0.069
H81 C8 #10 H82 5 1 5 0 108.723 -0.113 0.003 0.000 0.115
H82 C8 #10 H81 5 1 5 0 108.723 -0.113 0.003 0.000 0.115
C8 C9 #11 C10 1 20 20 0 117.293 3.980 0.021 0.038 0.179
C10 C9 #11 C8 20 20 1 0 117.293 3.980 0.027 0.001 0.004
C8 C9 #11 C12 1 20 20 0 115.808 2.495 0.021 0.024 0.179
C12 C9 #11 C8 20 20 1 0 115.808 2.495 0.026 0.001 0.004
C8 C9 #11 H9 1 20 5 0 111.322 -2.735 0.021 -0.042 0.290
H9 C9 #11 C8 5 20 1 0 111.322 -2.735 0.007 -0.005 0.098
C10 C9 #11 C12 20 20 20 4 86.616 -3.678 0.027 -0.071 0.283
C12 C9 #11 C10 20 20 20 4 86.616 -3.678 0.026 -0.069 0.283
C10 C9 #11 H9 20 20 5 0 112.271 -1.669 0.027 -0.009 0.079
H9 C9 #11 C10 5 20 20 0 112.271 -1.669 0.007 -0.003 0.101
C12 C9 #11 H9 20 20 5 0 111.429 -2.511 0.026 -0.013 0.079
H9 C9 #11 C12 5 20 20 0 111.429 -2.511 0.007 -0.005 0.101
C9 C10 #12 C11 20 20 20 4 87.289 -3.005 0.027 -0.058 0.283
C11 C10 #12 C9 20 20 20 4 87.289 -3.005 0.016 -0.034 0.283
C9 C10 #12 H101 20 20 5 0 114.530 0.590 0.027 0.003 0.079
H101 C10 #12 C9 5 20 20 0 114.530 0.590 0.003 0.001 0.101
C9 C10 #12 H102 20 20 5 0 115.772 1.832 0.027 0.010 0.079
H102 C10 #12 C9 5 20 20 0 115.772 1.832 0.000 0.000 0.101
C11 C10 #12 H101 20 20 5 0 113.568 -0.372 0.016 -0.001 0.079
H101 C10 #12 C11 5 20 20 0 113.568 -0.372 0.003 0.000 0.101
C11 C10 #12 H102 20 20 5 0 115.542 1.602 0.016 0.005 0.079
H102 C10 #12 C11 5 20 20 0 115.542 1.602 0.000 0.000 0.101
H101 C10 #12 H102 5 20 5 0 108.970 -0.137 0.003 0.000 0.182
H102 C10 #12 H101 5 20 5 0 108.970 -0.137 0.000 0.000 0.182
C10 C11 #13 C12 20 20 20 4 87.360 -2.934 0.016 -0.034 0.283
C12 C11 #13 C10 20 20 20 4 87.360 -2.934 0.016 -0.034 0.283
C10 C11 #13 H111 20 20 5 0 115.843 1.903 0.016 0.006 0.079
H111 C11 #13 C10 5 20 20 0 115.843 1.903 0.000 0.000 0.101
C10 C11 #13 H112 20 20 5 0 113.735 -0.205 0.016 -0.001 0.079
H112 C11 #13 C10 5 20 20 0 113.735 -0.205 0.003 0.000 0.101
C12 C11 #13 H111 20 20 5 0 115.852 1.912 0.016 0.006 0.079
H111 C11 #13 C12 5 20 20 0 115.852 1.912 0.000 0.000 0.101
C12 C11 #13 H112 20 20 5 0 113.742 -0.198 0.016 -0.001 0.079
H112 C11 #13 C12 5 20 20 0 113.742 -0.198 0.003 0.000 0.101
H111 C11 #13 H112 5 20 5 0 109.105 -0.002 0.000 0.000 0.182
H112 C11 #13 H111 5 20 5 0 109.105 -0.002 0.003 0.000 0.182
C9 C12 #14 C11 20 20 20 4 87.320 -2.974 0.026 -0.056 0.283
C11 C12 #14 C9 20 20 20 4 87.320 -2.974 0.016 -0.034 0.283
C9 C12 #14 H121 20 20 5 0 114.611 0.671 0.026 0.003 0.079
H121 C12 #14 C9 5 20 20 0 114.611 0.671 0.003 0.001 0.101
C9 C12 #14 H122 20 20 5 0 115.718 1.778 0.026 0.009 0.079
H122 C12 #14 C9 5 20 20 0 115.718 1.778 0.000 0.000 0.101
C11 C12 #14 H121 20 20 5 0 113.490 -0.450 0.016 -0.001 0.079
H121 C12 #14 C11 5 20 20 0 113.490 -0.450 0.003 0.000 0.101
C11 C12 #14 H122 20 20 5 0 115.617 1.677 0.016 0.005 0.079
H122 C12 #14 C11 5 20 20 0 115.617 1.677 0.000 0.000 0.101
H121 C12 #14 H122 5 20 5 0 108.931 -0.176 0.003 0.000 0.182
H122 C12 #14 H121 5 20 5 0 108.931 -0.176 0.000 0.000 0.182
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0165
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 C7 #9 37 37 37 3 0.000 0.000 0.027
C2 C1 C7 C6 #8 37 37 3 37 0.000 0.000 0.027
C6 C1 C7 C2 #4 37 37 3 37 0.000 0.000 0.027
C1 C2 C3 H2 #15 37 37 37 5 0.093 0.000 0.015
C1 C2 H2 C3 #5 37 37 5 37 -0.095 0.000 0.015
C3 C2 H2 C1 #3 37 37 5 37 0.091 0.000 0.015
C2 C3 C4 H3 #16 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #6 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #4 37 37 5 37 0.000 0.000 0.015
CL1 C4 C3 C5 #7 12 37 37 37 0.000 0.000 0.035
CL1 C4 C5 C3 #5 12 37 37 37 0.000 0.000 0.035
C3 C4 C5 CL1 #1 37 37 37 12 0.000 0.000 0.035
C4 C5 C6 H5 #17 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 H6 #18 37 37 37 5 0.000 0.000 0.015
C1 C6 H6 C5 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 H6 C1 #3 37 37 5 37 0.000 0.000 0.015
O1 C7 C1 C8 #10 7 3 37 1 0.089 0.000 0.138
O1 C7 C8 C1 #3 7 3 1 37 -0.092 0.000 0.138
C1 C7 C8 O1 #2 37 3 1 7 0.089 0.000 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0001
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C4 #6 C3 #5 C2 12 37 37 37 0 179.993 0.000 0.000 7.000 0.000
CL1 C4 #6 C3 #5 H3 12 37 37 5 0 -0.033 0.000 0.000 7.000 0.000
CL1 C4 #6 C5 #7 C6 12 37 37 37 0 -179.996 0.000 0.000 7.000 0.000
CL1 C4 #6 C5 #7 H5 12 37 37 5 0 0.019 0.000 0.000 7.000 0.000
O1 C7 #9 C1 #3 C2 7 3 37 37 1 -178.213 0.002 0.000 2.256 0.000
O1 C7 #9 C1 #3 C6 7 3 37 37 1 1.725 0.002 0.000 2.256 0.000
O1 C7 #9 C8 #10 C9 7 3 1 20 0 -1.491 0.400 0.000 0.400 0.400
O1 C7 #9 C8 #10 H81 7 3 1 5 0 118.972 -0.599 0.659 -1.407 0.308
O1 C7 #9 C8 #10 H82 7 3 1 5 0 -123.517 -0.525 0.659 -1.407 0.308
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.018 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.024 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H5 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000
C1 C7 #9 C8 #10 C9 37 3 1 20 2 178.613 0.001 0.000 0.500 0.350
C1 C7 #9 C8 #10 H81 37 3 1 5 2 -60.924 0.000 0.000 0.000 0.056
C1 C7 #9 C8 #10 H82 37 3 1 5 2 56.587 0.000 0.000 0.000 0.056
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.061 0.000 0.000 7.000 0.000
C2 C1 #3 C6 #8 H6 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000
C2 C1 #3 C7 #9 C8 37 37 3 1 1 1.685 0.002 0.000 2.428 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.020 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.058 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C7 37 37 37 3 0 179.995 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.016 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.969 0.000 0.000 7.000 0.000
C4 C3 #5 C2 #4 H2 37 37 37 5 0 179.877 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 H6 37 37 37 5 0 -179.978 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000
C5 C6 #8 C1 #3 C7 37 37 37 3 0 179.998 0.000 0.000 7.000 0.000
C6 C1 #3 C2 #4 H2 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000
C6 C1 #3 C7 #9 C8 37 37 3 1 1 -178.376 0.002 0.000 2.428 0.000
C7 C1 #3 C2 #4 H2 3 37 37 5 0 0.105 0.000 0.000 7.000 0.000
C7 C1 #3 C6 #8 H6 3 37 37 5 0 0.001 0.000 0.000 7.000 0.000
C7 C8 #10 C9 #11 C10 3 1 20 20 0 -72.323 0.035 0.000 0.000 0.350
C7 C8 #10 C9 #11 C12 3 1 20 20 0 -172.445 0.014 0.000 0.000 0.350
C7 C8 #10 C9 #11 H9 3 1 20 5 0 58.916 0.000 0.000 0.000 0.350
C8 C9 #11 C10 #12 C11 1 20 20 20 0 -142.478 0.067 -0.063 -0.064 0.140
C8 C9 #11 C10 #12 H101 1 20 20 5 0 -27.745 0.275 0.067 0.081 0.347
C8 C9 #11 C10 #12 H102 1 20 20 5 0 100.362 0.369 0.067 0.081 0.347
C8 C9 #11 C12 #14 C11 1 20 20 20 0 143.865 0.064 -0.063 -0.064 0.140
C8 C9 #11 C12 #14 H121 1 20 20 5 0 29.191 0.263 0.067 0.081 0.347
C8 C9 #11 C12 #14 H122 1 20 20 5 0 -98.884 0.359 0.067 0.081 0.347
C9 C10 #12 C11 #13 C12 20 20 20 20 4 25.232 0.000 0.000 0.000 0.000
C9 C10 #12 C11 #13 H111 20 20 20 5 0 142.792 0.204 -0.057 0.000 0.307
C9 C10 #12 C11 #13 H112 20 20 20 5 0 -89.603 0.122 -0.057 0.000 0.307
C9 C12 #14 C11 #13 C10 20 20 20 20 4 -25.248 0.000 0.000 0.000 0.000
C9 C12 #14 C11 #13 H111 20 20 20 5 0 -142.799 0.204 -0.057 0.000 0.307
C9 C12 #14 C11 #13 H112 20 20 20 5 0 89.580 0.121 -0.057 0.000 0.307
C10 C9 #11 C8 #10 H81 20 20 1 5 0 167.536 0.037 0.000 0.000 0.361
C10 C9 #11 C8 #10 H82 20 20 1 5 0 48.983 0.029 0.000 0.000 0.361
C10 C9 #11 C12 #14 C11 20 20 20 20 4 25.073 0.000 0.000 0.000 0.000
C10 C9 #11 C12 #14 H121 20 20 20 5 0 -89.601 0.122 -0.057 0.000 0.307
C10 C9 #11 C12 #14 H122 20 20 20 5 0 142.323 0.208 -0.057 0.000 0.307
C10 C11 #13 C12 #14 H121 20 20 20 5 0 90.489 0.129 -0.057 0.000 0.307
C10 C11 #13 C12 #14 H122 20 20 20 5 0 -142.592 0.206 -0.057 0.000 0.307
C11 C10 #12 C9 #11 C12 20 20 20 20 4 -25.075 0.000 0.000 0.000 0.000
C11 C10 #12 C9 #11 H9 20 20 20 5 0 86.719 0.097 -0.057 0.000 0.307
C11 C12 #14 C9 #11 H9 20 20 20 5 0 -87.548 0.104 -0.057 0.000 0.307
C12 C9 #11 C8 #10 H81 20 20 1 5 0 67.414 0.013 0.000 0.000 0.361
C12 C9 #11 C8 #10 H82 20 20 1 5 0 -51.139 0.019 0.000 0.000 0.361
C12 C9 #11 C10 #12 H101 20 20 20 5 0 89.658 0.122 -0.057 0.000 0.307
C12 C9 #11 C10 #12 H102 20 20 20 5 0 -142.236 0.208 -0.057 0.000 0.307
C12 C11 #13 C10 #12 H101 20 20 20 5 0 -90.413 0.129 -0.057 0.000 0.307
C12 C11 #13 C10 #12 H102 20 20 20 5 0 142.607 0.206 -0.057 0.000 0.307
H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.098 0.000 0.000 7.000 0.000
H5 C5 #7 C6 #8 H6 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000
H81 C8 #10 C9 #11 H9 5 1 20 5 0 -61.225 0.000 0.000 0.000 0.344
H82 C8 #10 C9 #11 H9 5 1 20 5 0 -179.778 0.000 0.000 0.000 0.344
H9 C9 #11 C10 #12 H101 5 20 20 5 0 -158.548 0.120 0.000 0.000 0.424
H9 C9 #11 C10 #12 H102 5 20 20 5 0 -30.441 0.207 0.000 0.000 0.424
H9 C9 #11 C12 #14 H121 5 20 20 5 0 157.778 0.128 0.000 0.000 0.424
H9 C9 #11 C12 #14 H122 5 20 20 5 0 29.703 0.215 0.000 0.000 0.424
H101 C10 #12 C11 #13 H111 5 20 20 5 0 27.146 0.244 0.000 0.000 0.424
H101 C10 #12 C11 #13 H112 5 20 20 5 0 154.752 0.160 0.000 0.000 0.424
H102 C10 #12 C11 #13 H111 5 20 20 5 0 -99.834 0.316 0.000 0.000 0.424
H102 C10 #12 C11 #13 H112 5 20 20 5 0 27.772 0.237 0.000 0.000 0.424
H111 C11 #13 C12 #14 H121 5 20 20 5 0 -27.063 0.244 0.000 0.000 0.424
H111 C11 #13 C12 #14 H122 5 20 20 5 0 99.857 0.317 0.000 0.000 0.424
H112 C11 #13 C12 #14 H121 5 20 20 5 0 -154.683 0.161 0.000 0.000 0.424
H112 C11 #13 C12 #14 H122 5 20 20 5 0 -27.763 0.237 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = 5.5956
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
33.735 23.188 48.406 -25.218 11.115 -0.567
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 CL1 #1 4.521 -0.110 0.044 -0.154 -1.108 4.142 0.136
C2 #4 CL1 #1 4.001 -0.130 0.212 -0.342 1.632 4.142 0.136
C2 #4 O1 #2 3.632 -0.042 0.157 -0.199 5.784 3.916 0.061
C4 #6 C1 #3 2.802 3.868 5.692 -1.824 1.333 4.193 0.068
C5 #7 O1 #2 4.163 -0.054 0.028 -0.081 6.739 3.916 0.061
C5 #7 C2 #4 2.798 3.918 5.757 -1.839 1.968 4.193 0.068
C6 #8 CL1 #1 3.996 -0.130 0.215 -0.345 1.634 4.142 0.136
C6 #8 O1 #2 2.766 1.953 3.105 -1.151 7.563 3.916 0.061
C6 #8 C3 #5 2.789 4.039 5.915 -1.876 1.974 4.193 0.068
C7 #9 C3 #5 3.817 -0.050 0.162 -0.212 -4.085 4.095 0.067
C7 #9 C4 #6 4.297 -0.062 0.036 -0.098 5.717 4.095 0.067
C7 #9 C5 #7 3.786 -0.044 0.180 -0.223 -4.118 4.095 0.067
C8 #10 C2 #4 2.984 1.405 2.404 -1.000 -0.751 4.075 0.067
C8 #10 C3 #5 4.383 -0.057 0.026 -0.082 -0.685 4.075 0.067
C8 #10 C6 #8 3.867 -0.058 0.129 -0.187 -0.582 4.075 0.067
C9 #11 O1 #2 2.808 1.045 1.905 -0.861 0.000 3.747 0.067
C9 #11 C1 #3 3.933 -0.063 0.104 -0.168 0.000 4.075 0.067
C9 #11 C2 #4 4.499 -0.051 0.018 -0.069 0.000 4.075 0.067
C10 #12 O1 #2 3.227 0.066 0.417 -0.352 0.000 3.747 0.067
C10 #12 C1 #3 4.657 -0.044 0.012 -0.055 0.000 4.075 0.067
C10 #12 C7 #9 3.285 0.200 0.658 -0.458 0.000 3.961 0.068
C11 #13 C7 #9 4.522 -0.045 0.012 -0.057 0.000 3.961 0.068
C11 #13 C8 #10 3.503 0.000 0.290 -0.291 0.000 3.938 0.068
C12 #14 C7 #9 3.955 -0.068 0.069 -0.137 0.000 3.961 0.068
H2 #15 C4 #6 3.390 -0.003 0.099 -0.102 1.922 3.793 0.025
H2 #15 C5 #7 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H2 #15 C6 #8 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025
H2 #15 C7 #9 2.796 0.300 0.599 -0.300 5.549 3.633 0.027
H2 #15 C8 #10 2.642 0.575 0.990 -0.415 1.129 3.599 0.028
H3 #16 CL1 #1 2.850 0.596 1.179 -0.583 -2.280 3.713 0.053
H3 #16 C1 #3 3.411 -0.006 0.092 -0.098 0.931 3.793 0.025
H3 #16 C5 #7 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #16 C6 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H3 #16 H2 #15 2.450 0.071 0.222 -0.151 2.241 2.970 0.022
H5 #17 CL1 #1 2.857 0.576 1.150 -0.574 -2.275 3.713 0.053
H5 #17 C1 #3 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025
H5 #17 C2 #4 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025
H5 #17 C3 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #18 O1 #2 2.450 0.594 1.072 -0.478 -11.357 3.280 0.036
H6 #18 C2 #4 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025
H6 #18 C3 #5 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H6 #18 C4 #6 3.395 -0.004 0.098 -0.101 1.919 3.793 0.025
H6 #18 C7 #9 2.689 0.506 0.891 -0.384 5.766 3.633 0.027
H6 #18 H5 #17 2.467 0.061 0.205 -0.144 2.226 2.970 0.022
H81 #19 O1 #2 3.085 -0.030 0.078 -0.108 0.000 3.280 0.036
H81 #19 C1 #3 2.849 0.376 0.689 -0.314 0.000 3.793 0.025
H81 #19 C2 #4 2.919 0.268 0.536 -0.268 0.000 3.793 0.025
H81 #19 C10 #12 3.531 -0.028 0.036 -0.064 0.000 3.599 0.028
H81 #19 C12 #14 2.901 0.146 0.374 -0.228 0.000 3.599 0.028
H81 #19 H2 #15 2.399 0.108 0.281 -0.173 0.000 2.970 0.022
H82 #20 O1 #2 3.113 -0.032 0.070 -0.102 0.000 3.280 0.036
H82 #20 C1 #3 2.823 0.423 0.756 -0.333 0.000 3.793 0.025
H82 #20 C2 #4 2.886 0.316 0.604 -0.289 0.000 3.793 0.025
H82 #20 C10 #12 2.807 0.251 0.532 -0.281 0.000 3.599 0.028
H82 #20 C11 #13 3.660 -0.028 0.023 -0.050 0.000 3.599 0.028
H82 #20 C12 #14 2.793 0.271 0.562 -0.290 0.000 3.599 0.028
H82 #20 H2 #15 2.376 0.128 0.311 -0.183 0.000 2.970 0.022
H9 #21 O1 #2 2.768 0.070 0.288 -0.218 0.000 3.280 0.036
H9 #21 C7 #9 2.819 0.266 0.550 -0.284 0.000 3.633 0.027
H9 #21 C11 #13 2.613 0.655 1.100 -0.445 0.000 3.599 0.028
H9 #21 H81 #19 2.504 0.042 0.173 -0.131 0.000 2.970 0.022
H9 #21 H82 #20 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H101 #22 O1 #2 3.516 -0.031 0.015 -0.046 0.000 3.280 0.036
H101 #22 C7 #9 3.390 -0.021 0.066 -0.086 0.000 3.633 0.027
H101 #22 C8 #10 2.788 0.279 0.573 -0.294 0.000 3.599 0.028
H101 #22 C12 #14 2.655 0.539 0.940 -0.401 0.000 3.599 0.028
H101 #22 H82 #20 2.549 0.024 0.141 -0.117 0.000 2.970 0.022
H101 #22 H9 #21 3.131 -0.020 0.011 -0.031 0.000 2.970 0.022
H102 #23 O1 #2 3.039 -0.025 0.094 -0.119 0.000 3.280 0.036
H102 #23 C7 #9 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027
H102 #23 C8 #10 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H102 #23 C12 #14 3.087 0.032 0.184 -0.152 0.000 3.599 0.028
H102 #23 H9 #21 2.501 0.044 0.175 -0.132 0.000 2.970 0.022
H111 #24 C9 #11 3.096 0.029 0.178 -0.149 0.000 3.599 0.028
H111 #24 H101 #22 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H111 #24 H102 #23 2.910 -0.021 0.028 -0.049 0.000 2.970 0.022
H112 #25 C9 #11 2.653 0.545 0.948 -0.404 0.000 3.599 0.028
H112 #25 H9 #21 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H112 #25 H101 #22 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022
H112 #25 H102 #23 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H121 #26 C8 #10 2.763 0.318 0.629 -0.312 0.000 3.599 0.028
H121 #26 C10 #12 2.655 0.539 0.940 -0.401 0.000 3.599 0.028
H121 #26 H81 #19 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022
H121 #26 H82 #20 2.530 0.031 0.154 -0.122 0.000 2.970 0.022
H121 #26 H9 #21 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
H121 #26 H101 #22 2.746 -0.014 0.058 -0.072 0.000 2.970 0.022
H121 #26 H111 #24 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H121 #26 H112 #25 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
H122 #27 C8 #10 3.242 -0.008 0.103 -0.111 0.000 3.599 0.028
H122 #27 C10 #12 3.088 0.032 0.184 -0.152 0.000 3.599 0.028
H122 #27 H9 #21 2.483 0.053 0.191 -0.138 0.000 2.970 0.022
H122 #27 H111 #24 2.911 -0.021 0.028 -0.049 0.000 2.970 0.022
H122 #27 H112 #25 2.502 0.043 0.175 -0.132 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5,6-DIHYDRO-3-DIMETHYLAMINO-2H-1,4-THIAZIN-2-ONE-OXIME HYDR 981051410
New Structure Name/Conformational Index: DIVJUN
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 10
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 C=N C3 #2 CNN+ C5 #3 CR C6 #4 CR
C10 #5 CR N4 #6 NCN+ N7 #7 N=C N9 #8 NCN+
O8 #9 -O- S1 #10 S H4 #11 HNN+ H8 #12 HO
H9 #13 HNN+ H31 #14 HC H52 #15 HC H61 #16 HC
H62 #17 HC H101 #18 HC H102 #19 HC H103 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 3 C3 #2 57 C5 #3 1 C6 #4 1
C10 #5 1 N4 #6 55 N7 #7 9 N9 #8 55
O8 #9 6 S1 #10 15 H4 #11 36 H8 #12 21
H9 #13 36 H31 #14 5 H52 #15 5 H61 #16 5
H62 #17 5 H101 #18 5 H102 #19 5 H103 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C5 #3 0.000 C6 #4 0.000
C10 #5 0.000 N4 #6 0.500 N7 #7 0.000 N9 #8 0.500
O8 #9 0.000 S1 #10 0.000 H4 #11 0.000 H8 #12 0.000
H9 #13 0.000 H31 #14 0.000 H52 #15 0.000 H61 #16 0.000
H62 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 0.601 C3 #2 0.699 C5 #3 0.489 C6 #4 0.230
C10 #5 0.489 N4 #6 -0.794 N7 #7 -0.513 N9 #8 -0.794
O8 #9 -0.337 S1 #10 -0.371 H4 #11 0.450 H8 #12 0.400
H9 #13 0.450 H31 #14 0.000 H52 #15 0.000 H61 #16 0.000
H62 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 86.58284
Bond Stretching 2.15794
Angle Bending 6.21019
Out-of-Plane Bending 0.00546
Stretch-Bend 0.46771
Bond Torsion
Rotatable Bonds -0.34890
Ring Bonds -0.75602
Total Torsion -1.10493
Nonbonded
vdW Repulsion 28.13939
vdW Attraction -15.26535
Net vdW 12.87404
Electrostatic 65.97243
RMS gradient = 2.96E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 3 57 1 1.483 1.422 0.061 1.315 5.492
C2 #1 N7 #7 3 9 0 1.309 1.290 0.019 0.247 10.077
C2 #1 S1 #10 3 15 0 1.772 1.748 0.024 0.141 3.536
C3 #2 N4 #6 57 55 0 1.329 1.319 0.010 0.049 7.227
C3 #2 N9 #8 57 55 0 1.327 1.319 0.008 0.035 7.227
C5 #3 C6 #4 1 1 0 1.519 1.508 0.011 0.039 4.258
C5 #3 N4 #6 1 55 0 1.481 1.454 0.027 0.229 4.646
C5 #3 H31 #14 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #3 H52 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #4 S1 #10 1 15 0 1.808 1.805 0.003 0.002 2.893
C6 #4 H61 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #4 H62 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #5 N9 #8 1 55 0 1.457 1.454 0.003 0.003 4.646
C10 #5 H101 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #5 H102 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #5 H103 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
N4 #6 H4 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744
N7 #7 O8 #9 9 6 0 1.402 1.395 0.007 0.016 4.491
N9 #8 H9 #13 55 36 0 1.025 1.014 0.011 0.059 6.744
O8 #9 H8 #12 6 21 0 0.977 0.972 0.005 0.014 7.794
TOTAL BOND STRAIN ENERGY = 2.1579
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 N7 57 3 9 1 114.646 118.096 -3.450 0.277 1.038
C3 C2 #1 S1 57 3 15 1 122.525 122.260 0.265 0.001 0.896
N7 C2 #1 S1 9 3 15 0 122.829 119.679 3.150 0.220 1.036
C2 C3 #2 N4 3 57 55 1 121.112 115.034 6.078 0.841 1.085
C2 C3 #2 N9 3 57 55 1 115.055 115.034 0.021 0.000 1.085
N4 C3 #2 N9 55 57 55 0 123.833 126.476 -2.643 0.133 0.855
C6 C5 #3 N4 1 1 55 0 111.611 107.604 4.007 0.393 1.150
C6 C5 #3 H31 1 1 5 0 112.305 110.549 1.756 0.042 0.636
C6 C5 #3 H52 1 1 5 0 109.514 110.549 -1.035 0.015 0.636
N4 C5 #3 H31 55 1 5 0 108.301 108.507 -0.206 0.001 0.861
N4 C5 #3 H52 55 1 5 0 107.211 108.507 -1.296 0.032 0.861
H31 C5 #3 H52 5 1 5 0 107.695 108.836 -1.141 0.015 0.516
C5 C6 #4 S1 1 1 15 0 109.974 107.397 2.577 0.106 0.743
C5 C6 #4 H61 1 1 5 0 110.691 110.549 0.142 0.000 0.636
C5 C6 #4 H62 1 1 5 0 110.291 110.549 -0.258 0.001 0.636
S1 C6 #4 H61 15 1 5 0 108.922 109.609 -0.687 0.006 0.576
S1 C6 #4 H62 15 1 5 0 108.764 109.609 -0.845 0.009 0.576
H61 C6 #4 H62 5 1 5 0 108.146 108.836 -0.690 0.005 0.516
N9 C10 #5 H101 55 1 5 0 109.572 108.507 1.065 0.021 0.861
N9 C10 #5 H102 55 1 5 0 109.595 108.507 1.088 0.022 0.861
N9 C10 #5 H103 55 1 5 0 108.956 108.507 0.449 0.004 0.861
H101 C10 #5 H102 5 1 5 0 110.165 108.836 1.329 0.020 0.516
H101 C10 #5 H103 5 1 5 0 109.275 108.836 0.439 0.002 0.516
H102 C10 #5 H103 5 1 5 0 109.256 108.836 0.420 0.002 0.516
C3 N4 #6 C5 57 55 1 0 125.564 120.606 4.958 0.391 0.751
C3 N4 #6 H4 57 55 36 0 117.639 119.499 -1.860 0.051 0.663
C5 N4 #6 H4 1 55 36 0 116.760 126.448 -9.688 0.674 0.307
C2 N7 #7 O8 3 9 6 0 112.781 106.872 5.909 1.159 1.579
C3 N9 #8 C10 57 55 1 0 127.141 120.606 6.535 0.671 0.751
C3 N9 #8 H9 57 55 36 0 113.591 119.499 -5.908 0.528 0.663
C10 N9 #8 H9 1 55 36 0 119.265 126.448 -7.183 0.365 0.307
N7 O8 #9 H8 9 6 21 0 104.218 101.592 2.626 0.165 1.115
C2 S1 #10 C6 3 15 1 0 98.418 97.326 1.092 0.034 1.325
TOTAL ANGLE STRAIN ENERGY = 6.2102
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 N7 57 3 9 2 114.646 -3.450 0.061 -0.159 0.300
N7 C2 #1 C3 9 3 57 2 114.646 -3.450 0.019 -0.049 0.300
C3 C2 #1 S1 57 3 15 2 122.525 0.265 0.061 0.012 0.300
S1 C2 #1 C3 15 3 57 2 122.525 0.265 0.024 0.008 0.500
N7 C2 #1 S1 9 3 15 0 122.829 3.150 0.019 0.045 0.300
S1 C2 #1 N7 15 3 9 0 122.829 3.150 0.024 0.095 0.500
C2 C3 #2 N4 3 57 55 1 121.112 6.078 0.061 0.281 0.300
N4 C3 #2 C2 55 57 3 1 121.112 6.078 0.010 0.045 0.300
C2 C3 #2 N9 3 57 55 1 115.055 0.021 0.061 0.001 0.300
N9 C3 #2 C2 55 57 3 1 115.055 0.021 0.008 0.000 0.300
N4 C3 #2 N9 55 57 55 0 123.833 -2.643 0.010 -0.008 0.125
N9 C3 #2 N4 55 57 55 0 123.833 -2.643 0.008 -0.007 0.125
C6 C5 #3 N4 1 1 55 0 111.611 4.007 0.011 0.035 0.300
N4 C5 #3 C6 55 1 1 0 111.611 4.007 0.027 0.081 0.300
C6 C5 #3 H31 1 1 5 0 112.305 1.756 0.011 0.011 0.227
H31 C5 #3 C6 5 1 1 0 112.305 1.756 0.003 0.001 0.070
C6 C5 #3 H52 1 1 5 0 109.514 -1.035 0.011 -0.007 0.227
H52 C5 #3 C6 5 1 1 0 109.514 -1.035 0.002 0.000 0.070
N4 C5 #3 H31 55 1 5 0 108.301 -0.206 0.027 -0.006 0.397
H31 C5 #3 N4 5 1 55 0 108.301 -0.206 0.003 0.000 0.030
N4 C5 #3 H52 55 1 5 0 107.211 -1.296 0.027 -0.035 0.397
H52 C5 #3 N4 5 1 55 0 107.211 -1.296 0.002 0.000 0.030
H31 C5 #3 H52 5 1 5 0 107.695 -1.141 0.003 -0.001 0.115
H52 C5 #3 H31 5 1 5 0 107.695 -1.141 0.002 -0.001 0.115
C5 C6 #4 S1 1 1 15 0 109.974 2.577 0.011 0.010 0.139
S1 C6 #4 C5 15 1 1 0 109.974 2.577 0.003 0.005 0.217
C5 C6 #4 H61 1 1 5 0 110.691 0.142 0.011 0.001 0.227
H61 C6 #4 C5 5 1 1 0 110.691 0.142 0.002 0.000 0.070
C5 C6 #4 H62 1 1 5 0 110.291 -0.258 0.011 -0.002 0.227
H62 C6 #4 C5 5 1 1 0 110.291 -0.258 0.001 0.000 0.070
S1 C6 #4 H61 15 1 5 0 108.922 -0.687 0.003 -0.001 0.255
H61 C6 #4 S1 5 1 15 0 108.922 -0.687 0.002 0.000 0.018
S1 C6 #4 H62 15 1 5 0 108.764 -0.845 0.003 -0.002 0.255
H62 C6 #4 S1 5 1 15 0 108.764 -0.845 0.001 0.000 0.018
H61 C6 #4 H62 5 1 5 0 108.146 -0.690 0.002 0.000 0.115
H62 C6 #4 H61 5 1 5 0 108.146 -0.690 0.001 0.000 0.115
N9 C10 #5 H101 55 1 5 0 109.572 1.065 0.003 0.003 0.397
H101 C10 #5 N9 5 1 55 0 109.572 1.065 0.000 0.000 0.030
N9 C10 #5 H102 55 1 5 0 109.595 1.088 0.003 0.003 0.397
H102 C10 #5 N9 5 1 55 0 109.595 1.088 0.000 0.000 0.030
N9 C10 #5 H103 55 1 5 0 108.956 0.449 0.003 0.001 0.397
H103 C10 #5 N9 5 1 55 0 108.956 0.449 0.000 0.000 0.030
H101 C10 #5 H102 5 1 5 0 110.165 1.329 0.000 0.000 0.115
H102 C10 #5 H101 5 1 5 0 110.165 1.329 0.000 0.000 0.115
H101 C10 #5 H103 5 1 5 0 109.275 0.439 0.000 0.000 0.115
H103 C10 #5 H101 5 1 5 0 109.275 0.439 0.000 0.000 0.115
H102 C10 #5 H103 5 1 5 0 109.256 0.420 0.000 0.000 0.115
H103 C10 #5 H102 5 1 5 0 109.256 0.420 0.000 0.000 0.115
C3 N4 #6 C5 57 55 1 0 125.564 4.958 0.010 0.026 0.211
C5 N4 #6 C3 1 55 57 0 125.564 4.958 0.027 0.056 0.166
C3 N4 #6 H4 57 55 36 0 117.639 -1.860 0.010 -0.004 0.080
H4 N4 #6 C3 36 55 57 0 117.639 -1.860 -0.002 0.001 0.093
C5 N4 #6 H4 1 55 36 0 116.760 -9.688 0.027 -0.124 0.189
H4 N4 #6 C5 36 55 1 0 116.760 -9.688 -0.002 0.002 0.033
C2 N7 #7 O8 3 9 6 0 112.781 5.909 0.019 0.084 0.300
O8 N7 #7 C2 6 9 3 0 112.781 5.909 0.007 0.031 0.300
C3 N9 #8 C10 57 55 1 0 127.141 6.535 0.008 0.029 0.211
C10 N9 #8 C3 1 55 57 0 127.141 6.535 0.003 0.009 0.166
C3 N9 #8 H9 57 55 36 0 113.591 -5.908 0.008 -0.010 0.080
H9 N9 #8 C3 36 55 57 0 113.591 -5.908 0.011 -0.015 0.093
C10 N9 #8 H9 1 55 36 0 119.265 -7.183 0.003 -0.011 0.189
H9 N9 #8 C10 36 55 1 0 119.265 -7.183 0.011 -0.007 0.033
N7 O8 #9 H8 9 6 21 0 104.218 2.626 0.007 0.014 0.300
H8 O8 #9 N7 21 6 9 0 104.218 2.626 0.005 0.003 0.100
C2 S1 #10 C6 3 15 1 0 98.418 1.092 0.024 0.020 0.300
C6 S1 #10 C2 1 15 3 0 98.418 1.092 0.003 0.003 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4677
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 N7 S1 #10 57 3 9 15 -0.095 0.000 0.130
C3 C2 S1 N7 #7 57 3 15 9 0.103 0.000 0.130
N7 C2 S1 C3 #2 9 3 15 57 -0.103 0.000 0.130
C2 C3 N4 N9 #8 3 57 55 55 0.118 0.000 0.080
C2 C3 N9 N4 #6 3 57 55 55 -0.112 0.000 0.080
N4 C3 N9 C2 #1 55 57 55 3 0.122 0.000 0.080
C3 N4 C5 H4 #11 57 55 1 36 -2.042 0.002 0.020
C3 N4 H4 C5 #3 57 55 36 1 1.875 0.002 0.020
C5 N4 H4 C3 #2 1 55 36 57 -1.860 0.002 0.020
C3 N9 C10 H9 #13 57 55 1 36 -0.606 0.000 0.020
C3 N9 H9 C10 #5 57 55 36 1 0.527 0.000 0.020
C10 N9 H9 C3 #2 1 55 36 57 -0.554 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0055
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 N4 #6 C5 3 57 55 1 0 1.640 0.008 0.000 10.000 0.000
C2 C3 #2 N4 #6 H4 3 57 55 36 0 179.335 0.001 0.000 10.000 0.000
C2 C3 #2 N9 #8 C10 3 57 55 1 2 179.990 0.000 0.000 4.800 0.000
C2 C3 #2 N9 #8 H9 3 57 55 36 2 -0.671 0.001 0.000 4.800 0.000
C2 N7 #7 O8 #9 H8 3 9 6 21 0 -178.910 0.001 0.000 3.600 0.000
C2 S1 #10 C6 #4 C5 3 15 1 1 0 -52.364 0.016 0.000 0.000 0.400
C2 S1 #10 C6 #4 H61 3 15 1 5 0 69.104 0.022 0.000 0.000 0.400
C2 S1 #10 C6 #4 H62 3 15 1 5 0 -173.239 0.012 0.000 0.000 0.400
C3 C2 #1 N7 #7 O8 57 3 9 6 0 -179.868 0.000 0.000 16.000 0.000
C3 C2 #1 S1 #10 C6 57 3 15 1 2 21.699 0.195 0.000 1.423 0.000
C3 N4 #6 C5 #3 C6 57 55 1 1 0 -37.019 0.000 0.000 0.000 0.000
C3 N4 #6 C5 #3 H31 57 55 1 5 0 87.106 -0.097 0.000 -0.058 -0.092
C3 N4 #6 C5 #3 H52 57 55 1 5 0 -156.943 -0.039 0.000 -0.058 -0.092
C3 N9 #8 C10 #5 H101 57 55 1 5 0 61.098 -0.045 0.000 -0.058 -0.092
C3 N9 #8 C10 #5 H102 57 55 1 5 0 -59.895 -0.043 0.000 -0.058 -0.092
C3 N9 #8 C10 #5 H103 57 55 1 5 0 -179.394 0.000 0.000 -0.058 -0.092
C5 N4 #6 C3 #2 N9 1 55 57 55 0 -178.502 0.008 -0.428 12.044 0.000
C6 C5 #3 N4 #6 H4 1 1 55 36 0 145.268 0.000 0.000 0.000 0.000
C6 S1 #10 C2 #1 N7 1 15 3 9 0 -158.424 0.192 0.000 1.423 0.000
C10 N9 #8 C3 #2 N4 1 55 57 55 0 0.125 -0.428 -0.428 12.044 0.000
N4 C3 #2 C2 #1 N7 55 57 3 9 1 -177.181 0.006 0.000 2.500 0.000
N4 C3 #2 C2 #1 S1 55 57 3 15 1 2.706 0.006 0.000 2.500 0.000
N4 C3 #2 N9 #8 H9 55 57 55 36 0 179.463 0.001 0.273 8.025 0.692
N4 C5 #3 C6 #4 S1 55 1 1 15 0 63.366 0.002 0.000 0.000 0.300
N4 C5 #3 C6 #4 H61 55 1 1 5 0 -57.039 0.002 0.000 0.000 0.300
N4 C5 #3 C6 #4 H62 55 1 1 5 0 -176.682 0.002 0.000 0.000 0.300
N7 C2 #1 C3 #2 N9 9 3 57 55 1 2.949 0.007 0.000 2.500 0.000
N9 C3 #2 C2 #1 S1 55 57 3 15 1 -177.164 0.006 0.000 2.500 0.000
N9 C3 #2 N4 #6 H4 55 57 55 36 0 -0.807 0.966 0.273 8.025 0.692
O8 N7 #7 C2 #1 S1 6 9 3 15 0 0.246 0.000 0.000 16.000 0.000
S1 C6 #4 C5 #3 H31 15 1 1 5 0 -58.477 0.402 1.142 -0.644 0.367
S1 C6 #4 C5 #3 H52 15 1 1 5 0 -178.076 0.001 1.142 -0.644 0.367
H4 N4 #6 C5 #3 H31 36 55 1 5 0 -90.607 -0.015 0.000 -0.058 0.084
H4 N4 #6 C5 #3 H52 36 55 1 5 0 25.344 0.042 0.000 -0.058 0.084
H9 N9 #8 C10 #5 H101 36 55 1 5 0 -118.207 0.039 0.000 -0.058 0.084
H9 N9 #8 C10 #5 H102 36 55 1 5 0 120.800 0.041 0.000 -0.058 0.084
H9 N9 #8 C10 #5 H103 36 55 1 5 0 1.301 0.084 0.000 -0.058 0.084
H31 C5 #3 C6 #4 H61 5 1 1 5 0 -178.881 0.000 0.284 -1.386 0.314
H31 C5 #3 C6 #4 H62 5 1 1 5 0 61.476 -0.860 0.284 -1.386 0.314
H52 C5 #3 C6 #4 H61 5 1 1 5 0 61.519 -0.861 0.284 -1.386 0.314
H52 C5 #3 C6 #4 H62 5 1 1 5 0 -58.124 -0.782 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.1049
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
78.498 12.874 28.139 -15.265 65.972 -0.349
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #3 C2 #1 2.957 1.119 2.018 -0.898 24.362 3.961 0.068
C6 #4 C3 #2 2.939 1.038 1.903 -0.866 13.390 3.914 0.068
C10 #5 C2 #1 3.783 -0.062 0.121 -0.183 19.113 3.961 0.068
C10 #5 C5 #3 4.427 -0.048 0.015 -0.063 17.773 3.938 0.068
N4 #6 C10 #5 2.948 0.715 1.446 -0.731 -32.289 3.819 0.068
N7 #7 C5 #3 4.257 -0.054 0.020 -0.074 -19.363 3.867 0.069
N7 #7 C6 #4 3.951 -0.068 0.053 -0.120 -7.344 3.867 0.069
N7 #7 C10 #5 4.029 -0.065 0.041 -0.106 -20.442 3.867 0.069
N7 #7 N4 #6 3.576 -0.066 0.125 -0.191 27.973 3.736 0.072
N9 #8 C5 #3 3.729 -0.067 0.093 -0.160 -25.615 3.819 0.068
N9 #8 C6 #4 4.233 -0.052 0.018 -0.069 -14.157 3.819 0.068
N9 #8 N7 #7 2.592 2.795 4.317 -1.522 38.393 3.736 0.072
O8 #9 C3 #2 3.616 -0.066 0.106 -0.172 -15.998 3.742 0.069
O8 #9 N9 #8 3.993 -0.057 0.021 -0.078 21.973 3.621 0.074
S1 #10 N4 #6 3.144 1.353 2.686 -1.333 22.970 4.092 0.121
S1 #10 N9 #8 4.032 -0.120 0.146 -0.266 17.971 4.092 0.121
S1 #10 O8 #9 2.819 4.460 6.904 -2.444 10.852 4.057 0.117
H4 #11 C2 #1 3.357 -0.032 0.026 -0.058 19.770 3.299 0.033
H4 #11 C6 #4 3.338 -0.033 0.026 -0.059 7.609 3.276 0.033
H4 #11 C10 #5 2.600 0.224 0.520 -0.296 27.600 3.276 0.033
H4 #11 N9 #8 2.546 0.175 0.460 -0.285 -34.279 3.146 0.036
H8 #12 C2 #1 3.042 -0.021 0.090 -0.111 19.361 3.299 0.033
H9 #13 C2 #1 2.400 0.747 1.259 -0.513 27.492 3.299 0.033
H9 #13 N4 #6 3.211 -0.035 0.028 -0.063 -27.282 3.146 0.036
H9 #13 N7 #7 2.069 0.088 0.229 -0.141 -36.180 2.561 0.018
H31 #14 C2 #1 3.304 -0.012 0.090 -0.102 0.000 3.633 0.027
H31 #14 C3 #2 2.981 0.069 0.253 -0.183 0.000 3.563 0.029
H31 #14 S1 #10 2.938 0.721 1.305 -0.584 0.000 3.929 0.044
H31 #14 H4 #11 2.668 -0.019 0.038 -0.057 0.000 2.792 0.021
H52 #15 C3 #2 3.315 -0.021 0.071 -0.092 0.000 3.563 0.029
H52 #15 S1 #10 3.705 -0.037 0.093 -0.131 0.000 3.929 0.044
H52 #15 H4 #11 2.305 0.069 0.216 -0.147 0.000 2.792 0.021
H61 #16 C2 #1 2.953 0.122 0.333 -0.211 0.000 3.633 0.027
H61 #16 C3 #2 3.077 0.026 0.175 -0.150 0.000 3.563 0.029
H61 #16 N4 #6 2.724 0.199 0.480 -0.281 0.000 3.409 0.033
H61 #16 H31 #14 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022
H61 #16 H52 #15 2.504 0.043 0.173 -0.131 0.000 2.970 0.022
H62 #17 C2 #1 3.689 -0.027 0.023 -0.050 0.000 3.633 0.027
H62 #17 N4 #6 3.427 -0.033 0.031 -0.063 0.000 3.409 0.033
H62 #17 H31 #14 2.539 0.028 0.148 -0.120 0.000 2.970 0.022
H62 #17 H52 #15 2.476 0.057 0.197 -0.141 0.000 2.970 0.022
H101 #18 C3 #2 2.831 0.192 0.448 -0.256 0.000 3.563 0.029
H101 #18 N4 #6 2.987 0.013 0.168 -0.155 0.000 3.409 0.033
H101 #18 H4 #11 2.468 0.003 0.098 -0.094 0.000 2.792 0.021
H101 #18 H9 #13 2.852 -0.021 0.016 -0.037 0.000 2.792 0.021
H102 #19 C3 #2 2.825 0.199 0.459 -0.260 0.000 3.563 0.029
H102 #19 N4 #6 2.971 0.019 0.179 -0.161 0.000 3.409 0.033
H102 #19 H4 #11 2.455 0.006 0.104 -0.098 0.000 2.792 0.021
H102 #19 H9 #13 2.865 -0.021 0.015 -0.036 0.000 2.792 0.021
H103 #20 C3 #2 3.347 -0.023 0.063 -0.086 0.000 3.563 0.029
H103 #20 H9 #13 2.318 0.061 0.203 -0.142 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-OXATRICYCLO(6.4.0.0-3,6-)DODECA-1(12),8,10-TRIEN-7-OL 981051411
New Structure Name/Conformational Index: DIVTUX
RING 1 HAS 3 SUBRINGS
SUBRING 3 IS A 4-MEMBERED RING
PI PAIR ON O OR S 2
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OC=C C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CR C8 #10 CR4R C9 #11 CR4R C10 #12 CR4R
C11 #13 CR4R H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H7 #18 HC H8 #19 HC H91 #20 HC
H92 #21 HC H101 #22 HC H102 #23 HC H11 #24 HC
H1 #25 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 1 C8 #10 20 C9 #11 20 C10 #12 20
C11 #13 20 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H7 #18 5 H8 #19 5 H91 #20 5
H92 #21 5 H101 #22 5 H102 #23 5 H11 #24 5
H1 #25 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H7 #18 0.000 H8 #19 0.000 H91 #20 0.000
H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H11 #24 0.000
H1 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.680 O2 #2 -0.340 C1 #3 0.083 C2 #4 -0.150
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.143
C7 #9 0.423 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.258 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H7 #18 0.000 H8 #19 0.000 H91 #20 0.000
H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H11 #24 0.000
H1 #25 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.87165
Bond Stretching 1.94177
Angle Bending 5.15700
Out-of-Plane Bending 0.03052
Stretch-Bend -0.05095
Bond Torsion
Rotatable Bonds 0.28088
Ring Bonds 8.44259
Total Torsion 8.72347
Nonbonded
vdW Repulsion 49.29039
vdW Attraction -25.98541
Net vdW 23.30498
Electrostatic -15.23514
RMS gradient = 3.05E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C7 #9 6 1 0 1.426 1.418 0.008 0.025 5.047
O1 #1 H1 #25 6 21 0 0.971 0.972 -0.001 0.000 7.794
O2 #2 C1 #3 6 37 0 1.372 1.376 -0.004 0.006 5.614
O2 #2 C11 #13 6 20 0 1.445 1.433 0.012 0.057 5.623
C1 #3 C2 #4 37 37 0 1.396 1.374 0.022 0.182 5.573
C1 #3 C6 #8 37 37 0 1.399 1.374 0.025 0.240 5.573
C2 #4 C3 #5 37 37 0 1.393 1.374 0.019 0.146 5.573
C2 #4 H2 #14 37 5 0 1.086 1.084 0.002 0.002 5.306
C3 #5 C4 #6 37 37 0 1.392 1.374 0.018 0.132 5.573
C3 #5 H3 #15 37 5 0 1.086 1.084 0.002 0.002 5.306
C4 #6 C5 #7 37 37 0 1.397 1.374 0.023 0.197 5.573
C4 #6 H4 #16 37 5 0 1.087 1.084 0.003 0.003 5.306
C5 #7 C6 #8 37 37 0 1.404 1.374 0.030 0.345 5.573
C5 #7 H5 #17 37 5 0 1.088 1.084 0.004 0.007 5.306
C6 #8 C7 #9 37 1 0 1.505 1.486 0.019 0.124 4.957
C7 #9 C8 #10 1 20 0 1.515 1.504 0.011 0.038 4.650
C7 #9 H7 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #10 C9 #11 20 20 0 1.552 1.526 0.026 0.171 3.663
C8 #10 C11 #13 20 20 0 1.542 1.526 0.016 0.069 3.663
C8 #10 H8 #19 20 5 0 1.101 1.093 0.008 0.020 4.852
C9 #11 C10 #12 20 20 0 1.538 1.526 0.012 0.038 3.663
C9 #11 H91 #20 20 5 0 1.094 1.093 0.001 0.000 4.852
C9 #11 H92 #21 20 5 0 1.095 1.093 0.002 0.002 4.852
C10 #12 C11 #13 20 20 0 1.548 1.526 0.022 0.121 3.663
C10 #12 H101 #22 20 5 0 1.096 1.093 0.003 0.003 4.852
C10 #12 H102 #23 20 5 0 1.094 1.093 0.001 0.000 4.852
C11 #13 H11 #24 20 5 0 1.097 1.093 0.004 0.005 4.852
TOTAL BOND STRAIN ENERGY = 1.9418
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C7 O1 #1 H1 1 6 21 0 107.129 106.503 0.626 0.007 0.793
C1 O2 #2 C11 37 6 20 0 118.098 110.394 7.704 1.716 1.394
O2 C1 #3 C2 6 37 37 0 115.903 116.495 -0.592 0.007 0.968
O2 C1 #3 C6 6 37 37 0 123.172 116.495 6.677 0.902 0.968
C2 C1 #3 C6 37 37 37 0 120.920 119.977 0.943 0.013 0.669
C1 C2 #4 C3 37 37 37 0 120.092 119.977 0.115 0.000 0.669
C1 C2 #4 H2 37 37 5 0 119.884 120.571 -0.687 0.006 0.563
C3 C2 #4 H2 37 37 5 0 120.024 120.571 -0.547 0.004 0.563
C2 C3 #5 C4 37 37 37 0 119.778 119.977 -0.199 0.001 0.669
C2 C3 #5 H3 37 37 5 0 120.054 120.571 -0.517 0.003 0.563
C4 C3 #5 H3 37 37 5 0 120.168 120.571 -0.403 0.002 0.563
C3 C4 #6 C5 37 37 37 0 120.013 119.977 0.036 0.000 0.669
C3 C4 #6 H4 37 37 5 0 120.114 120.571 -0.457 0.003 0.563
C5 C4 #6 H4 37 37 5 0 119.872 120.571 -0.699 0.006 0.563
C4 C5 #7 C6 37 37 37 0 120.853 119.977 0.876 0.011 0.669
C4 C5 #7 H5 37 37 5 0 119.165 120.571 -1.406 0.025 0.563
C6 C5 #7 H5 37 37 5 0 119.982 120.571 -0.589 0.004 0.563
C1 C6 #8 C5 37 37 37 0 118.338 119.977 -1.639 0.040 0.669
C1 C6 #8 C7 37 37 1 0 120.337 120.419 -0.082 0.000 0.803
C5 C6 #8 C7 37 37 1 0 121.215 120.419 0.796 0.011 0.803
O1 C7 #9 C6 6 1 37 0 111.378 107.978 3.400 0.217 0.878
O1 C7 #9 C8 6 1 20 0 108.529 108.202 0.327 0.003 1.293
O1 C7 #9 H7 6 1 5 0 107.814 108.577 -0.763 0.010 0.781
C6 C7 #9 C8 37 1 20 0 110.664 107.428 3.236 0.236 1.052
C6 C7 #9 H7 37 1 5 0 107.945 109.491 -1.546 0.033 0.627
C8 C7 #9 H7 20 1 5 0 110.478 111.000 -0.522 0.004 0.706
C7 C8 #10 C9 1 20 20 0 120.078 113.313 6.765 0.480 0.502
C7 C8 #10 C11 1 20 20 0 113.682 113.313 0.369 0.001 0.502
C7 C8 #10 H8 1 20 5 0 110.317 114.057 -3.740 0.131 0.417
C9 C8 #10 C11 20 20 20 4 88.249 90.294 -2.045 0.107 1.149
C9 C8 #10 H8 20 20 5 0 111.142 113.940 -2.798 0.099 0.564
C11 C8 #10 H8 20 20 5 0 111.683 113.940 -2.257 0.064 0.564
C8 C9 #11 C10 20 20 20 4 87.911 90.294 -2.383 0.145 1.149
C8 C9 #11 H91 20 20 5 0 115.297 113.940 1.357 0.023 0.564
C8 C9 #11 H92 20 20 5 0 115.350 113.940 1.410 0.024 0.564
C10 C9 #11 H91 20 20 5 0 115.271 113.940 1.331 0.022 0.564
C10 C9 #11 H92 20 20 5 0 113.545 113.940 -0.395 0.002 0.564
H91 C9 #11 H92 5 20 5 0 108.508 109.107 -0.599 0.003 0.439
C9 C10 #12 C11 20 20 20 4 88.556 90.294 -1.738 0.077 1.149
C9 C10 #12 H101 20 20 5 0 113.952 113.940 0.012 0.000 0.564
C9 C10 #12 H102 20 20 5 0 115.063 113.940 1.123 0.015 0.564
C11 C10 #12 H101 20 20 5 0 113.514 113.940 -0.426 0.002 0.564
C11 C10 #12 H102 20 20 5 0 115.936 113.940 1.996 0.049 0.564
H101 C10 #12 H102 5 20 5 0 108.834 109.107 -0.273 0.001 0.439
O2 C11 #13 C8 6 20 20 0 119.360 116.117 3.243 0.250 1.109
O2 C11 #13 C10 6 20 20 0 115.710 116.117 -0.407 0.004 1.109
O2 C11 #13 H11 6 20 5 0 108.270 111.352 -3.082 0.174 0.818
C8 C11 #13 C10 20 20 20 4 87.908 90.294 -2.386 0.146 1.149
C8 C11 #13 H11 20 20 5 0 112.489 113.940 -1.451 0.026 0.564
C10 C11 #13 H11 20 20 5 0 112.008 113.940 -1.932 0.047 0.564
TOTAL ANGLE STRAIN ENERGY = 5.1570
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C7 O1 #1 H1 1 6 21 0 107.129 0.626 0.008 0.003 0.256
H1 O1 #1 C7 21 6 1 0 107.129 0.626 -0.001 0.000 0.143
C1 O2 #2 C11 37 6 20 0 118.098 7.704 -0.004 -0.022 0.300
C11 O2 #2 C1 20 6 37 0 118.098 7.704 0.012 0.070 0.300
O2 C1 #3 C2 6 37 37 0 115.903 -0.592 -0.004 0.005 0.830
C2 C1 #3 O2 37 37 6 0 115.903 -0.592 0.022 -0.011 0.339
O2 C1 #3 C6 6 37 37 0 123.172 6.677 -0.004 -0.052 0.830
C6 C1 #3 O2 37 37 6 0 123.172 6.677 0.025 0.143 0.339
C2 C1 #3 C6 37 37 37 0 120.920 0.943 0.022 -0.021 -0.411
C6 C1 #3 C2 37 37 37 0 120.920 0.943 0.025 -0.024 -0.411
C1 C2 #4 C3 37 37 37 0 120.092 0.115 0.022 -0.003 -0.411
C3 C2 #4 C1 37 37 37 0 120.092 0.115 0.019 -0.002 -0.411
C1 C2 #4 H2 37 37 5 0 119.884 -0.687 0.022 -0.009 0.250
H2 C2 #4 C1 5 37 37 0 119.884 -0.687 0.002 -0.001 0.279
C3 C2 #4 H2 37 37 5 0 120.024 -0.547 0.019 -0.007 0.250
H2 C2 #4 C3 5 37 37 0 120.024 -0.547 0.002 -0.001 0.279
C2 C3 #5 C4 37 37 37 0 119.778 -0.199 0.019 0.004 -0.411
C4 C3 #5 C2 37 37 37 0 119.778 -0.199 0.018 0.004 -0.411
C2 C3 #5 H3 37 37 5 0 120.054 -0.517 0.019 -0.006 0.250
H3 C3 #5 C2 5 37 37 0 120.054 -0.517 0.002 -0.001 0.279
C4 C3 #5 H3 37 37 5 0 120.168 -0.403 0.018 -0.005 0.250
H3 C3 #5 C4 5 37 37 0 120.168 -0.403 0.002 -0.001 0.279
C3 C4 #6 C5 37 37 37 0 120.013 0.036 0.018 -0.001 -0.411
C5 C4 #6 C3 37 37 37 0 120.013 0.036 0.023 -0.001 -0.411
C3 C4 #6 H4 37 37 5 0 120.114 -0.457 0.018 -0.005 0.250
H4 C4 #6 C3 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279
C5 C4 #6 H4 37 37 5 0 119.872 -0.699 0.023 -0.010 0.250
H4 C4 #6 C5 5 37 37 0 119.872 -0.699 0.003 -0.001 0.279
C4 C5 #7 C6 37 37 37 0 120.853 0.876 0.023 -0.021 -0.411
C6 C5 #7 C4 37 37 37 0 120.853 0.876 0.030 -0.027 -0.411
C4 C5 #7 H5 37 37 5 0 119.165 -1.406 0.023 -0.020 0.250
H5 C5 #7 C4 5 37 37 0 119.165 -1.406 0.004 -0.004 0.279
C6 C5 #7 H5 37 37 5 0 119.982 -0.589 0.030 -0.011 0.250
H5 C5 #7 C6 5 37 37 0 119.982 -0.589 0.004 -0.002 0.279
C1 C6 #8 C5 37 37 37 0 118.338 -1.639 0.025 0.042 -0.411
C5 C6 #8 C1 37 37 37 0 118.338 -1.639 0.030 0.051 -0.411
C1 C6 #8 C7 37 37 1 0 120.337 -0.082 0.025 -0.002 0.311
C7 C6 #8 C1 1 37 37 0 120.337 -0.082 0.019 -0.002 0.485
C5 C6 #8 C7 37 37 1 0 121.215 0.796 0.030 0.019 0.311
C7 C6 #8 C5 1 37 37 0 121.215 0.796 0.019 0.018 0.485
O1 C7 #9 C6 6 1 37 0 111.378 3.400 0.008 0.022 0.310
C6 C7 #9 O1 37 1 6 0 111.378 3.400 0.019 0.026 0.160
O1 C7 #9 C8 6 1 20 0 108.529 0.327 0.008 0.002 0.300
C8 C7 #9 O1 20 1 6 0 108.529 0.327 0.011 0.003 0.300
O1 C7 #9 H7 6 1 5 0 107.814 -0.763 0.008 -0.007 0.436
H7 C7 #9 O1 5 1 6 0 107.814 -0.763 0.004 0.000 0.013
C6 C7 #9 C8 37 1 20 0 110.664 3.236 0.019 0.046 0.300
C8 C7 #9 C6 20 1 37 0 110.664 3.236 0.011 0.026 0.300
C6 C7 #9 H7 37 1 5 0 107.945 -1.546 0.019 -0.021 0.287
H7 C7 #9 C6 5 1 37 0 107.945 -1.546 0.004 -0.001 0.074
C8 C7 #9 H7 20 1 5 0 110.478 -0.522 0.011 -0.005 0.327
H7 C7 #9 C8 5 1 20 0 110.478 -0.522 0.004 0.000 0.069
C7 C8 #10 C9 1 20 20 0 120.078 6.765 0.011 0.033 0.179
C9 C8 #10 C7 20 20 1 0 120.078 6.765 0.026 0.002 0.004
C7 C8 #10 C11 1 20 20 0 113.682 0.369 0.011 0.002 0.179
C11 C8 #10 C7 20 20 1 0 113.682 0.369 0.016 0.000 0.004
C7 C8 #10 H8 1 20 5 0 110.317 -3.740 0.011 -0.029 0.290
H8 C8 #10 C7 5 20 1 0 110.317 -3.740 0.008 -0.007 0.098
C9 C8 #10 C11 20 20 20 4 88.249 -2.045 0.026 -0.038 0.283
C11 C8 #10 C9 20 20 20 4 88.249 -2.045 0.016 -0.024 0.283
C9 C8 #10 H8 20 20 5 0 111.142 -2.798 0.026 -0.014 0.079
H8 C8 #10 C9 5 20 20 0 111.142 -2.798 0.008 -0.005 0.101
C11 C8 #10 H8 20 20 5 0 111.683 -2.257 0.016 -0.007 0.079
H8 C8 #10 C11 5 20 20 0 111.683 -2.257 0.008 -0.004 0.101
C8 C9 #11 C10 20 20 20 4 87.911 -2.383 0.026 -0.044 0.283
C10 C9 #11 C8 20 20 20 4 87.911 -2.383 0.012 -0.021 0.283
C8 C9 #11 H91 20 20 5 0 115.297 1.357 0.026 0.007 0.079
H91 C9 #11 C8 5 20 20 0 115.297 1.357 0.001 0.000 0.101
C8 C9 #11 H92 20 20 5 0 115.350 1.410 0.026 0.007 0.079
H92 C9 #11 C8 5 20 20 0 115.350 1.410 0.002 0.001 0.101
C10 C9 #11 H91 20 20 5 0 115.271 1.331 0.012 0.003 0.079
H91 C9 #11 C10 5 20 20 0 115.271 1.331 0.001 0.000 0.101
C10 C9 #11 H92 20 20 5 0 113.545 -0.395 0.012 -0.001 0.079
H92 C9 #11 C10 5 20 20 0 113.545 -0.395 0.002 0.000 0.101
H91 C9 #11 H92 5 20 5 0 108.508 -0.599 0.001 0.000 0.182
H92 C9 #11 H91 5 20 5 0 108.508 -0.599 0.002 -0.001 0.182
C9 C10 #12 C11 20 20 20 4 88.556 -1.738 0.012 -0.015 0.283
C11 C10 #12 C9 20 20 20 4 88.556 -1.738 0.022 -0.027 0.283
C9 C10 #12 H101 20 20 5 0 113.952 0.012 0.012 0.000 0.079
H101 C10 #12 C9 5 20 20 0 113.952 0.012 0.003 0.000 0.101
C9 C10 #12 H102 20 20 5 0 115.063 1.123 0.012 0.003 0.079
H102 C10 #12 C9 5 20 20 0 115.063 1.123 0.001 0.000 0.101
C11 C10 #12 H101 20 20 5 0 113.514 -0.426 0.022 -0.002 0.079
H101 C10 #12 C11 5 20 20 0 113.514 -0.426 0.003 0.000 0.101
C11 C10 #12 H102 20 20 5 0 115.936 1.996 0.022 0.009 0.079
H102 C10 #12 C11 5 20 20 0 115.936 1.996 0.001 0.000 0.101
H101 C10 #12 H102 5 20 5 0 108.834 -0.273 0.003 0.000 0.182
H102 C10 #12 H101 5 20 5 0 108.834 -0.273 0.001 0.000 0.182
O2 C11 #13 C8 6 20 20 0 119.360 3.243 0.012 0.029 0.300
C8 C11 #13 O2 20 20 6 0 119.360 3.243 0.016 0.040 0.300
O2 C11 #13 C10 6 20 20 0 115.710 -0.407 0.012 -0.004 0.300
C10 C11 #13 O2 20 20 6 0 115.710 -0.407 0.022 -0.007 0.300
O2 C11 #13 H11 6 20 5 0 108.270 -3.082 0.012 -0.029 0.312
H11 C11 #13 O2 5 20 6 0 108.270 -3.082 0.004 -0.002 0.051
C8 C11 #13 C10 20 20 20 4 87.908 -2.386 0.016 -0.028 0.283
C10 C11 #13 C8 20 20 20 4 87.908 -2.386 0.022 -0.037 0.283
C8 C11 #13 H11 20 20 5 0 112.489 -1.451 0.016 -0.005 0.079
H11 C11 #13 C8 5 20 20 0 112.489 -1.451 0.004 -0.001 0.101
C10 C11 #13 H11 20 20 5 0 112.008 -1.932 0.022 -0.008 0.079
H11 C11 #13 C10 5 20 20 0 112.008 -1.932 0.004 -0.002 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0510
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 C1 C2 C6 #8 6 37 37 37 -0.691 0.001 0.048
O2 C1 C6 C2 #4 6 37 37 37 0.742 0.001 0.048
C2 C1 C6 O2 #2 37 37 37 6 -0.724 0.001 0.048
C1 C2 C3 H2 #14 37 37 37 5 -0.182 0.000 0.015
C1 C2 H2 C3 #5 37 37 5 37 0.182 0.000 0.015
C3 C2 H2 C1 #3 37 37 5 37 -0.182 0.000 0.015
C2 C3 C4 H3 #15 37 37 37 5 0.118 0.000 0.015
C2 C3 H3 C4 #6 37 37 5 37 -0.118 0.000 0.015
C4 C3 H3 C2 #4 37 37 5 37 0.118 0.000 0.015
C3 C4 C5 H4 #16 37 37 37 5 0.263 0.000 0.015
C3 C4 H4 C5 #7 37 37 5 37 -0.263 0.000 0.015
C5 C4 H4 C3 #5 37 37 5 37 0.263 0.000 0.015
C4 C5 C6 H5 #17 37 37 37 5 -0.100 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.098 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 -0.099 0.000 0.015
C1 C6 C5 C7 #9 37 37 37 1 -3.253 0.009 0.040
C1 C6 C7 C5 #7 37 37 1 37 3.318 0.010 0.040
C5 C6 C7 C1 #3 37 37 1 37 -3.348 0.010 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0305
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C7 #9 C6 #8 C1 6 1 37 37 0 154.227 0.059 0.000 0.000 0.150
O1 C7 #9 C6 #8 C5 6 1 37 37 0 -29.653 0.076 0.000 0.000 0.150
O1 C7 #9 C8 #10 C9 6 1 20 20 0 -61.728 0.001 0.000 0.000 0.350
O1 C7 #9 C8 #10 C11 6 1 20 20 0 -164.171 0.057 0.000 0.000 0.350
O1 C7 #9 C8 #10 H8 6 1 20 5 0 69.487 0.021 0.000 0.000 0.350
O2 C1 #3 C2 #4 C3 6 37 37 37 0 179.625 0.000 0.000 7.000 0.000
O2 C1 #3 C2 #4 H2 6 37 37 5 0 -0.585 0.001 0.000 7.000 0.000
O2 C1 #3 C6 #8 C5 6 37 37 37 0 -178.953 0.002 0.000 7.000 0.000
O2 C1 #3 C6 #8 C7 6 37 37 1 0 -2.723 0.016 0.000 7.000 0.000
O2 C11 #13 C8 #10 C7 6 20 20 1 0 24.005 0.131 0.000 0.000 0.200
O2 C11 #13 C8 #10 C9 6 20 20 20 0 -98.279 0.142 0.000 0.000 0.200
O2 C11 #13 C8 #10 H8 6 20 20 5 0 149.624 -0.041 0.000 0.000 -0.080
O2 C11 #13 C10 #12 C9 6 20 20 20 0 101.365 0.156 0.000 0.000 0.200
O2 C11 #13 C10 #12 H101 6 20 20 5 0 -143.046 -0.054 0.000 0.000 -0.080
O2 C11 #13 C10 #12 H102 6 20 20 5 0 -15.954 -0.067 0.000 0.000 -0.080
C1 O2 #2 C11 #13 C8 37 6 20 20 0 6.992 0.387 0.000 0.000 0.400
C1 O2 #2 C11 #13 C10 37 6 20 20 0 -95.975 0.262 0.000 0.000 0.400
C1 O2 #2 C11 #13 H11 37 6 20 5 0 137.374 0.323 0.000 0.000 0.400
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.461 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 179.675 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.770 0.001 0.000 7.000 0.000
C1 C6 #8 C5 #7 H5 37 37 37 5 0 179.345 0.001 0.000 7.000 0.000
C1 C6 #8 C7 #9 C8 37 37 1 20 0 33.406 0.082 0.000 0.000 0.200
C1 C6 #8 C7 #9 H7 37 37 1 5 0 -87.603 -0.248 0.000 -0.420 0.391
C2 C1 #3 O2 #2 C11 37 37 6 20 0 162.163 0.300 0.000 3.200 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 0.182 0.000 0.000 7.000 0.000
C2 C1 #3 C6 #8 C7 37 37 37 1 0 176.412 0.027 0.000 7.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.121 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.817 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.430 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.747 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.368 0.001 0.000 7.000 0.000
C4 C3 #5 C2 #4 H2 37 37 37 5 0 179.749 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 C7 37 37 37 1 0 -176.965 0.020 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.743 0.000 0.000 7.000 0.000
C5 C6 #8 C7 #9 C8 37 37 1 20 0 -150.475 0.098 0.000 0.000 0.200
C5 C6 #8 C7 #9 H7 37 37 1 5 0 88.517 -0.239 0.000 -0.420 0.391
C6 C1 #3 O2 #2 C11 37 37 6 20 0 -18.662 0.328 0.000 3.200 0.000
C6 C1 #3 C2 #4 H2 37 37 37 5 0 -179.780 0.000 0.000 7.000 0.000
C6 C5 #7 C4 #6 H4 37 37 37 5 0 -179.557 0.000 0.000 7.000 0.000
C6 C7 #9 O1 #1 H1 37 1 6 21 0 174.510 0.003 0.712 1.320 -0.507
C6 C7 #9 C8 #10 C9 37 1 20 20 0 60.771 0.000 0.000 0.000 0.350
C6 C7 #9 C8 #10 C11 37 1 20 20 0 -41.672 0.075 0.000 0.000 0.350
C6 C7 #9 C8 #10 H8 37 1 20 5 0 -168.014 0.033 0.000 0.000 0.350
C7 C6 #8 C5 #7 H5 1 37 37 5 0 3.150 0.021 0.000 7.000 0.000
C7 C8 #10 C9 #11 C10 1 20 20 20 0 -136.910 0.076 -0.063 -0.064 0.140
C7 C8 #10 C9 #11 H91 1 20 20 5 0 106.009 0.402 0.067 0.081 0.347
C7 C8 #10 C9 #11 H92 1 20 20 5 0 -21.757 0.322 0.067 0.081 0.347
C7 C8 #10 C11 #13 C10 1 20 20 20 0 142.529 0.067 -0.063 -0.064 0.140
C7 C8 #10 C11 #13 H11 1 20 20 5 0 -104.471 0.394 0.067 0.081 0.347
C8 C7 #9 O1 #1 H1 20 1 6 21 0 -63.426 0.002 0.000 0.000 0.200
C8 C9 #11 C10 #12 C11 20 20 20 20 4 20.302 0.000 0.000 0.000 0.000
C8 C9 #11 C10 #12 H101 20 20 20 5 0 -94.881 0.166 -0.057 0.000 0.307
C8 C9 #11 C10 #12 H102 20 20 20 5 0 138.413 0.234 -0.057 0.000 0.307
C8 C11 #13 C10 #12 C9 20 20 20 20 4 -20.434 0.000 0.000 0.000 0.000
C8 C11 #13 C10 #12 H101 20 20 20 5 0 95.155 0.168 -0.057 0.000 0.307
C8 C11 #13 C10 #12 H102 20 20 20 5 0 -137.753 0.238 -0.057 0.000 0.307
C9 C8 #10 C7 #9 H7 20 20 1 5 0 -179.735 0.000 0.000 0.000 0.361
C9 C8 #10 C11 #13 C10 20 20 20 20 4 20.246 0.000 0.000 0.000 0.000
C9 C8 #10 C11 #13 H11 20 20 20 5 0 133.246 0.263 -0.057 0.000 0.307
C9 C10 #12 C11 #13 H11 20 20 20 5 0 -133.892 0.259 -0.057 0.000 0.307
C10 C9 #11 C8 #10 C11 20 20 20 20 4 -20.380 0.000 0.000 0.000 0.000
C10 C9 #11 C8 #10 H8 20 20 20 5 0 92.233 0.144 -0.057 0.000 0.307
C10 C11 #13 C8 #10 H8 20 20 20 5 0 -91.851 0.141 -0.057 0.000 0.307
C11 C8 #10 C7 #9 H7 20 20 1 5 0 77.822 0.073 0.000 0.000 0.361
C11 C8 #10 C9 #11 H91 20 20 20 5 0 -137.460 0.240 -0.057 0.000 0.307
C11 C8 #10 C9 #11 H92 20 20 20 5 0 94.773 0.165 -0.057 0.000 0.307
C11 C10 #12 C9 #11 H91 20 20 20 5 0 137.407 0.240 -0.057 0.000 0.307
C11 C10 #12 C9 #11 H92 20 20 20 5 0 -96.534 0.180 -0.057 0.000 0.307
H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.115 0.000 0.000 7.000 0.000
H3 C3 #5 C4 #6 H4 5 37 37 5 0 0.047 0.000 0.000 7.000 0.000
H4 C4 #6 C5 #7 H5 5 37 37 5 0 0.329 0.000 0.000 7.000 0.000
H7 C7 #9 O1 #1 H1 5 1 6 21 0 56.261 0.276 0.596 -0.276 0.346
H7 C7 #9 C8 #10 H8 5 1 20 5 0 -48.520 0.030 0.000 0.000 0.344
H8 C8 #10 C9 #11 H91 5 20 20 5 0 -24.848 0.269 0.000 0.000 0.424
H8 C8 #10 C9 #11 H92 5 20 20 5 0 -152.614 0.183 0.000 0.000 0.424
H8 C8 #10 C11 #13 H11 5 20 20 5 0 21.149 0.307 0.000 0.000 0.424
H91 C9 #11 C10 #12 H101 5 20 20 5 0 22.224 0.296 0.000 0.000 0.424
H91 C9 #11 C10 #12 H102 5 20 20 5 0 -104.482 0.358 0.000 0.000 0.424
H92 C9 #11 C10 #12 H101 5 20 20 5 0 148.283 0.231 0.000 0.000 0.424
H92 C9 #11 C10 #12 H102 5 20 20 5 0 21.577 0.302 0.000 0.000 0.424
H101 C10 #12 C11 #13 H11 5 20 20 5 0 -18.303 0.334 0.000 0.000 0.424
H102 C10 #12 C11 #13 H11 5 20 20 5 0 108.789 0.389 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = 8.7235
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
8.351 23.305 49.290 -25.985 -15.235 0.281
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 O1 #1 3.684 -0.049 0.144 -0.193 -3.742 3.936 0.063
C3 #5 O2 #2 3.635 -0.040 0.170 -0.211 3.451 3.936 0.063
C4 #6 O1 #1 4.210 -0.054 0.026 -0.081 7.951 3.936 0.063
C4 #6 O2 #2 4.155 -0.057 0.031 -0.088 4.033 3.936 0.063
C4 #6 C1 #3 2.785 4.098 5.993 -1.894 -1.087 4.193 0.068
C5 #7 O1 #1 2.830 1.638 2.694 -1.056 8.819 3.936 0.063
C5 #7 O2 #2 3.690 -0.050 0.141 -0.191 3.400 3.936 0.063
C5 #7 C2 #4 2.783 4.123 6.025 -1.902 1.978 4.193 0.068
C6 #8 C3 #5 2.813 3.712 5.487 -1.776 1.872 4.193 0.068
C7 #9 O2 #2 2.915 0.697 1.418 -0.721 -12.111 3.771 0.068
C7 #9 C2 #4 3.808 -0.051 0.156 -0.207 -4.101 4.075 0.067
C7 #9 C3 #5 4.317 -0.060 0.032 -0.091 -4.830 4.075 0.067
C7 #9 C4 #6 3.820 -0.053 0.150 -0.203 -4.089 4.075 0.067
C8 #10 C1 #3 2.855 2.330 3.654 -1.324 0.000 4.075 0.067
C8 #10 C2 #4 4.227 -0.063 0.041 -0.105 0.000 4.075 0.067
C8 #10 C5 #7 3.751 -0.040 0.188 -0.228 0.000 4.075 0.067
C9 #11 O1 #1 3.075 0.285 0.797 -0.512 0.000 3.771 0.068
C9 #11 O2 #2 3.068 0.297 0.816 -0.519 0.000 3.771 0.068
C9 #11 C1 #3 3.323 0.279 0.780 -0.501 0.000 4.075 0.067
C9 #11 C2 #4 4.476 -0.052 0.020 -0.072 0.000 4.075 0.067
C9 #11 C5 #7 4.236 -0.063 0.040 -0.103 0.000 4.075 0.067
C9 #11 C6 #8 3.149 0.686 1.394 -0.708 0.000 4.075 0.067
C10 #12 O1 #1 4.318 -0.044 0.012 -0.056 0.000 3.771 0.068
C10 #12 C1 #3 3.376 0.201 0.653 -0.452 0.000 4.075 0.067
C10 #12 C2 #4 4.430 -0.054 0.023 -0.077 0.000 4.075 0.067
C10 #12 C6 #8 3.771 -0.045 0.176 -0.220 0.000 4.075 0.067
C10 #12 C7 #9 3.480 0.011 0.314 -0.303 0.000 3.938 0.068
C11 #13 O1 #1 3.768 -0.068 0.069 -0.137 -11.440 3.771 0.068
C11 #13 C2 #4 3.652 -0.011 0.260 -0.272 -2.602 4.075 0.067
C11 #13 C5 #7 4.242 -0.063 0.040 -0.102 -2.993 4.075 0.067
C11 #13 C6 #8 2.848 2.393 3.738 -1.345 -3.181 4.075 0.067
H2 #14 O2 #2 2.553 0.397 0.788 -0.391 -4.885 3.325 0.035
H2 #14 C4 #6 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H2 #14 C5 #7 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025
H2 #14 C6 #8 3.412 -0.006 0.092 -0.098 -1.548 3.793 0.025
H3 #15 C1 #3 3.401 -0.005 0.095 -0.100 0.893 3.793 0.025
H3 #15 C5 #7 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025
H3 #15 C6 #8 3.900 -0.024 0.017 -0.041 -1.810 3.793 0.025
H3 #15 H2 #14 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H4 #16 C1 #3 3.872 -0.024 0.019 -0.043 1.048 3.793 0.025
H4 #16 C2 #4 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H4 #16 C6 #8 3.417 -0.007 0.090 -0.097 -1.546 3.793 0.025
H4 #16 H3 #15 2.484 0.052 0.190 -0.138 2.212 2.970 0.022
H5 #17 O1 #1 2.517 0.485 0.913 -0.428 -13.194 3.325 0.035
H5 #17 C1 #3 3.399 -0.004 0.096 -0.101 0.894 3.793 0.025
H5 #17 C2 #4 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #17 C3 #5 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H5 #17 C7 #9 2.750 0.339 0.659 -0.321 5.650 3.599 0.028
H5 #17 H4 #16 2.468 0.060 0.204 -0.144 2.225 2.970 0.022
H7 #18 O2 #2 3.268 -0.035 0.044 -0.079 0.000 3.325 0.035
H7 #18 C1 #3 2.990 0.186 0.416 -0.230 0.000 3.793 0.025
H7 #18 C5 #7 3.012 0.165 0.384 -0.219 0.000 3.793 0.025
H7 #18 C9 #11 3.575 -0.028 0.031 -0.059 0.000 3.599 0.028
H7 #18 C11 #13 2.963 0.097 0.296 -0.199 0.000 3.599 0.028
H7 #18 H5 #17 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022
H8 #19 O1 #1 2.728 0.131 0.387 -0.256 0.000 3.325 0.035
H8 #19 O2 #2 3.452 -0.033 0.022 -0.055 0.000 3.325 0.035
H8 #19 C1 #3 3.874 -0.024 0.019 -0.043 0.000 3.793 0.025
H8 #19 C6 #8 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025
H8 #19 C10 #12 2.669 0.506 0.895 -0.389 0.000 3.599 0.028
H8 #19 H7 #18 2.433 0.083 0.241 -0.158 0.000 2.970 0.022
H91 #20 O1 #1 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H91 #20 C6 #8 4.056 -0.021 0.010 -0.032 0.000 3.793 0.025
H91 #20 C7 #9 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028
H91 #20 C11 #13 3.081 0.035 0.189 -0.154 0.000 3.599 0.028
H91 #20 H8 #19 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H92 #21 O1 #1 3.109 -0.027 0.082 -0.109 0.000 3.325 0.035
H92 #21 O2 #2 3.176 -0.032 0.063 -0.095 0.000 3.325 0.035
H92 #21 C1 #3 3.057 0.128 0.328 -0.200 0.000 3.793 0.025
H92 #21 C2 #4 3.989 -0.022 0.013 -0.035 0.000 3.793 0.025
H92 #21 C5 #7 3.698 -0.024 0.034 -0.058 0.000 3.793 0.025
H92 #21 C6 #8 2.860 0.356 0.662 -0.306 0.000 3.793 0.025
H92 #21 C7 #9 2.832 0.220 0.486 -0.266 0.000 3.599 0.028
H92 #21 C11 #13 2.740 0.357 0.686 -0.328 0.000 3.599 0.028
H92 #21 H8 #19 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022
H101 #22 O2 #2 3.409 -0.034 0.026 -0.060 0.000 3.325 0.035
H101 #22 C8 #10 2.717 0.400 0.746 -0.346 0.000 3.599 0.028
H101 #22 H8 #19 2.820 -0.019 0.042 -0.061 0.000 2.970 0.022
H101 #22 H91 #20 2.480 0.054 0.194 -0.139 0.000 2.970 0.022
H101 #22 H92 #21 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022
H102 #23 O2 #2 2.691 0.171 0.450 -0.279 0.000 3.325 0.035
H102 #23 C1 #3 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025
H102 #23 C8 #10 3.077 0.036 0.192 -0.156 0.000 3.599 0.028
H102 #23 H91 #20 2.923 -0.021 0.026 -0.048 0.000 2.970 0.022
H102 #23 H92 #21 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H11 #24 C1 #3 3.215 0.042 0.186 -0.144 0.000 3.793 0.025
H11 #24 C6 #8 3.673 -0.024 0.037 -0.061 0.000 3.793 0.025
H11 #24 C7 #9 3.203 -0.001 0.119 -0.120 0.000 3.599 0.028
H11 #24 C9 #11 3.042 0.051 0.219 -0.168 0.000 3.599 0.028
H11 #24 H8 #19 2.398 0.109 0.282 -0.173 0.000 2.970 0.022
H11 #24 H101 #22 2.418 0.093 0.257 -0.164 0.000 2.970 0.022
H11 #24 H102 #23 2.930 -0.022 0.026 -0.047 0.000 2.970 0.022
H1 #25 C6 #8 3.245 -0.028 0.057 -0.085 -4.339 3.403 0.031
H1 #25 C8 #10 2.558 0.291 0.619 -0.329 0.000 3.276 0.033
H1 #25 C9 #11 3.358 -0.032 0.024 -0.056 0.000 3.276 0.033
H1 #25 H7 #18 2.252 0.109 0.280 -0.171 0.000 2.792 0.021
H1 #25 H8 #19 2.481 0.000 0.092 -0.091 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-CARBAMOYLGUANIDINIUM PERCHLORATE 981051411
New Structure Name/Conformational Index: DIVVEJ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN C1 #2 CONN C2 #3 CGD+ N1 #4 NC=O
N2 #5 NGD+ N3 #6 NGD+ N4 #7 NGD+ H1 #8 HNCO
H2 #9 HNCO H3 #10 HGD+ H4 #11 HGD+ H5 #12 HGD+
H7 #13 HGD+ H8 #14 HGD+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 C1 #2 3 C2 #3 57 N1 #4 10
N2 #5 56 N3 #6 56 N4 #7 56 H1 #8 28
H2 #9 28 H3 #10 36 H4 #11 36 H5 #12 36
H7 #13 36 H8 #14 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000
N2 #5 0.333 N3 #6 0.333 N4 #7 0.333 H1 #8 0.000
H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000
H7 #13 0.000 H8 #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 C1 #2 0.973 C2 #3 1.200 N1 #4 -0.800
N2 #5 -0.860 N3 #6 -0.967 N4 #7 -0.967 H1 #8 0.370
H2 #9 0.370 H3 #10 0.450 H4 #11 0.450 H5 #12 0.450
H7 #13 0.450 H8 #14 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -315.34316
Bond Stretching 2.77669
Angle Bending 1.69547
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24638
Bond Torsion
Rotatable Bonds 1.51600
Ring Bonds 0.00000
Total Torsion 1.51600
Nonbonded
vdW Repulsion 11.51602
vdW Attraction -6.71474
Net vdW 4.80128
Electrostatic -326.37898
RMS gradient = 5.07E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 7 3 0 1.217 1.222 -0.005 0.020 12.950
C1 #2 N1 #4 3 10 0 1.344 1.369 -0.025 0.269 5.829
C1 #2 N2 #5 3 56 0 1.396 1.421 -0.025 0.241 4.907
C2 #3 N2 #5 57 56 0 1.338 1.383 -0.045 0.648 4.137
C2 #3 N3 #6 57 56 0 1.340 1.383 -0.043 0.605 4.137
C2 #3 N4 #7 57 56 0 1.333 1.383 -0.050 0.817 4.137
N1 #4 H1 #8 10 28 0 1.014 1.015 -0.001 0.000 6.663
N1 #4 H2 #9 10 28 0 1.008 1.015 -0.007 0.024 6.663
N2 #5 H3 #10 56 36 0 1.004 1.017 -0.013 0.084 6.490
N3 #6 H4 #11 56 36 0 1.011 1.017 -0.006 0.015 6.490
N3 #6 H5 #12 56 36 0 1.013 1.017 -0.004 0.008 6.490
N4 #7 H7 #13 56 36 0 1.024 1.017 0.007 0.020 6.490
N4 #7 H8 #14 56 36 0 1.010 1.017 -0.007 0.027 6.490
TOTAL BOND STRAIN ENERGY = 2.7767
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.960 127.152 -2.192 0.097 0.907
O1 C1 #2 N2 7 3 56 0 122.014 123.854 -1.840 0.088 1.175
N1 C1 #2 N2 10 3 56 0 113.026 113.168 -0.142 0.001 1.200
N2 C2 #3 N3 56 57 56 0 119.652 120.010 -0.358 0.004 1.342
N2 C2 #3 N4 56 57 56 0 122.011 120.010 2.001 0.116 1.342
N3 C2 #3 N4 56 57 56 0 118.337 120.010 -1.673 0.083 1.342
C1 N1 #4 H1 3 10 28 0 116.889 120.277 -3.388 0.148 0.575
C1 N1 #4 H2 3 10 28 0 126.423 120.277 6.146 0.456 0.575
H1 N1 #4 H2 28 10 28 0 116.688 115.630 1.058 0.011 0.435
C1 N2 #5 C2 3 56 57 0 125.370 126.567 -1.197 0.028 0.885
C1 N2 #5 H3 3 56 36 0 116.839 121.521 -4.682 0.290 0.585
C2 N2 #5 H3 57 56 36 0 117.791 120.649 -2.858 0.118 0.646
C2 N3 #6 H4 57 56 36 0 122.575 120.649 1.926 0.052 0.646
C2 N3 #6 H5 57 56 36 0 120.708 120.649 0.059 0.000 0.646
H4 N3 #6 H5 36 56 36 0 116.718 117.534 -0.816 0.007 0.450
C2 N4 #7 H7 57 56 36 0 118.593 120.649 -2.056 0.061 0.646
C2 N4 #7 H8 57 56 36 0 123.786 120.649 3.137 0.136 0.646
H7 N4 #7 H8 36 56 36 0 117.621 117.534 0.087 0.000 0.450
TOTAL ANGLE STRAIN ENERGY = 1.6955
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.960 -2.192 -0.005 0.020 0.771
N1 C1 #2 O1 10 3 7 0 124.960 -2.192 -0.025 0.048 0.353
O1 C1 #2 N2 7 3 56 0 122.014 -1.840 -0.005 0.006 0.300
N2 C1 #2 O1 56 3 7 0 122.014 -1.840 -0.025 0.035 0.300
N1 C1 #2 N2 10 3 56 0 113.026 -0.142 -0.025 0.003 0.300
N2 C1 #2 N1 56 3 10 0 113.026 -0.142 -0.025 0.003 0.300
N2 C2 #3 N3 56 57 56 0 119.652 -0.358 -0.045 0.017 0.431
N3 C2 #3 N2 56 57 56 0 119.652 -0.358 -0.043 0.017 0.431
N2 C2 #3 N4 56 57 56 0 122.011 2.001 -0.045 -0.097 0.431
N4 C2 #3 N2 56 57 56 0 122.011 2.001 -0.050 -0.108 0.431
N3 C2 #3 N4 56 57 56 0 118.337 -1.673 -0.043 0.078 0.431
N4 C2 #3 N3 56 57 56 0 118.337 -1.673 -0.050 0.090 0.431
C1 N1 #4 H1 3 10 28 0 116.889 -3.388 -0.025 0.029 0.137
H1 N1 #4 C1 28 10 3 0 116.889 -3.388 -0.001 0.000 0.066
C1 N1 #4 H2 3 10 28 0 126.423 6.146 -0.025 -0.052 0.137
H2 N1 #4 C1 28 10 3 0 126.423 6.146 -0.007 -0.007 0.066
H1 N1 #4 H2 28 10 28 0 116.688 1.058 -0.001 0.000 0.081
H2 N1 #4 H1 28 10 28 0 116.688 1.058 -0.007 -0.002 0.081
C1 N2 #5 C2 3 56 57 0 125.370 -1.197 -0.025 0.023 0.300
C2 N2 #5 C1 57 56 3 0 125.370 -1.197 -0.045 0.040 0.300
C1 N2 #5 H3 3 56 36 0 116.839 -4.682 -0.025 0.090 0.300
H3 N2 #5 C1 36 56 3 0 116.839 -4.682 -0.013 0.016 0.100
C2 N2 #5 H3 57 56 36 0 117.791 -2.858 -0.045 0.022 0.068
H3 N2 #5 C2 36 56 57 0 117.791 -2.858 -0.013 0.010 0.108
C2 N3 #6 H4 57 56 36 0 122.575 1.926 -0.043 -0.014 0.068
H4 N3 #6 C2 36 56 57 0 122.575 1.926 -0.006 -0.003 0.108
C2 N3 #6 H5 57 56 36 0 120.708 0.059 -0.043 0.000 0.068
H5 N3 #6 C2 36 56 57 0 120.708 0.059 -0.004 0.000 0.108
H4 N3 #6 H5 36 56 36 0 116.718 -0.816 -0.006 0.001 0.101
H5 N3 #6 H4 36 56 36 0 116.718 -0.816 -0.004 0.001 0.101
C2 N4 #7 H7 57 56 36 0 118.593 -2.056 -0.050 0.017 0.068
H7 N4 #7 C2 36 56 57 0 118.593 -2.056 0.007 -0.004 0.108
C2 N4 #7 H8 57 56 36 0 123.786 3.137 -0.050 -0.027 0.068
H8 N4 #7 C2 36 56 57 0 123.786 3.137 -0.007 -0.006 0.108
H7 N4 #7 H8 36 56 36 0 117.621 0.087 0.007 0.000 0.101
H8 N4 #7 H7 36 56 36 0 117.621 0.087 -0.007 0.000 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2464
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 N2 #5 7 3 10 56 0.000 0.000 0.113
O1 C1 N2 N1 #4 7 3 56 10 0.000 0.000 0.113
N1 C1 N2 O1 #1 10 3 56 7 0.000 0.000 0.113
N2 C2 N3 N4 #7 56 57 56 56 0.000 0.000 0.158
N2 C2 N4 N3 #6 56 57 56 56 0.000 0.000 0.158
N3 C2 N4 N2 #5 56 57 56 56 0.000 0.000 0.158
C1 N1 H1 H2 #9 3 10 28 28 0.000 0.000 -0.019
C1 N1 H2 H1 #8 3 10 28 28 0.000 0.000 -0.019
H1 N1 H2 C1 #2 28 10 28 3 0.000 0.000 -0.019
C1 N2 C2 H3 #10 3 56 57 36 0.000 0.000 0.020
C1 N2 H3 C2 #3 3 56 36 57 0.000 0.000 0.020
C2 N2 H3 C1 #2 57 56 36 3 0.000 0.000 0.020
C2 N3 H4 H5 #12 57 56 36 36 0.000 0.000 0.020
C2 N3 H5 H4 #11 57 56 36 36 0.000 0.000 0.020
H4 N3 H5 C2 #3 36 56 36 57 0.000 0.000 0.020
C2 N4 H7 H8 #14 57 56 36 36 0.000 0.000 0.020
C2 N4 H8 H7 #13 57 56 36 36 0.000 0.000 0.020
H7 N4 H8 C2 #3 36 56 36 57 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 N1 #4 H1 7 3 10 28 0 -0.001 0.981 1.435 4.975 -0.454
O1 C1 #2 N1 #4 H2 7 3 10 28 0 179.991 0.000 1.435 4.975 -0.454
O1 C1 #2 N2 #5 C2 7 3 56 57 0 0.005 0.000 0.000 4.800 0.000
O1 C1 #2 N2 #5 H3 7 3 56 36 0 -179.998 0.000 0.000 4.800 0.000
C1 N2 #5 C2 #3 N3 3 56 57 56 0 179.995 0.000 0.000 6.000 0.000
C1 N2 #5 C2 #3 N4 3 56 57 56 0 -0.003 0.000 0.000 6.000 0.000
C2 N2 #5 C1 #2 N1 57 56 3 10 0 -179.999 0.000 0.000 4.800 0.000
N1 C1 #2 N2 #5 H3 10 3 56 36 0 -0.002 0.000 0.000 4.800 0.000
N2 C1 #2 N1 #4 H1 56 3 10 28 0 -179.997 0.000 0.000 6.000 0.000
N2 C1 #2 N1 #4 H2 56 3 10 28 0 -0.005 0.000 0.000 6.000 0.000
N2 C2 #3 N3 #6 H4 56 57 56 36 0 0.003 0.107 0.000 4.688 0.107
N2 C2 #3 N3 #6 H5 56 57 56 36 0 180.000 0.000 0.000 4.688 0.107
N2 C2 #3 N4 #7 H7 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107
N2 C2 #3 N4 #7 H8 56 57 56 36 0 179.996 0.000 0.000 4.688 0.107
N3 C2 #3 N2 #5 H3 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107
N3 C2 #3 N4 #7 H7 56 57 56 36 0 180.000 0.000 0.000 4.688 0.107
N3 C2 #3 N4 #7 H8 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107
N4 C2 #3 N2 #5 H3 56 57 56 36 0 -179.999 0.000 0.000 4.688 0.107
N4 C2 #3 N3 #6 H4 56 57 56 36 0 -179.999 0.000 0.000 4.688 0.107
N4 C2 #3 N3 #6 H5 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107
TOTAL TORSION STRAIN ENERGY = 1.5160
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-320.062 4.801 11.516 -6.715 -326.379 1.516
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #3 O1 #1 2.816 0.917 1.731 -0.814 -59.434 3.717 0.067
N1 #4 C2 #3 3.562 -0.038 0.210 -0.248 -66.186 3.890 0.070
N3 #6 O1 #1 4.149 -0.046 0.011 -0.057 43.570 3.592 0.073
N3 #6 C1 #2 3.632 -0.057 0.139 -0.197 -63.621 3.846 0.068
N4 #7 O1 #1 2.639 1.475 2.548 -1.073 68.033 3.592 0.073
N4 #7 C1 #2 2.853 1.214 2.149 -0.935 -80.696 3.846 0.068
N4 #7 N1 #4 4.175 -0.055 0.020 -0.075 60.775 3.791 0.071
H1 #8 O1 #1 2.502 -0.019 0.014 -0.033 -20.579 2.443 0.019
H1 #8 N2 #5 3.211 -0.035 0.028 -0.063 -24.293 3.146 0.036
H2 #9 N2 #5 2.533 0.191 0.485 -0.294 -30.666 3.146 0.036
H3 #10 N1 #4 2.399 -0.011 0.048 -0.059 -36.611 2.602 0.017
H3 #10 N3 #6 2.485 0.265 0.598 -0.333 -42.742 3.146 0.036
H3 #10 N4 #7 3.223 -0.035 0.026 -0.061 -33.097 3.146 0.036
H3 #10 H2 #9 2.221 0.034 0.159 -0.125 24.351 2.614 0.022
H4 #11 N2 #5 2.565 0.151 0.422 -0.271 -36.838 3.146 0.036
H4 #11 N4 #7 3.231 -0.035 0.026 -0.060 -33.019 3.146 0.036
H4 #11 H3 #10 2.316 0.002 0.097 -0.095 28.421 2.614 0.022
H5 #12 N2 #5 3.238 -0.035 0.025 -0.060 -29.303 3.146 0.036
H5 #12 N4 #7 2.508 0.227 0.540 -0.313 -42.349 3.146 0.036
H7 #13 O1 #1 1.898 0.181 0.377 -0.196 -43.736 2.443 0.019
H7 #13 C1 #2 2.511 0.417 0.801 -0.383 56.767 3.299 0.033
H7 #13 N2 #5 2.543 0.178 0.464 -0.286 -37.150 3.146 0.036
H7 #13 N3 #6 3.219 -0.035 0.027 -0.062 -33.137 3.146 0.036
H8 #14 N2 #5 3.268 -0.034 0.022 -0.056 -29.041 3.146 0.036
H8 #14 N3 #6 2.553 0.165 0.445 -0.279 -41.616 3.146 0.036
H8 #14 H5 #12 2.345 -0.004 0.083 -0.088 28.076 2.614 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-BENZYLIDENE-4,5-DIHYDRO-4-OXO-3-PHENYLFURAN-2-CARBOXYLIC 981051411
New Structure Name/Conformational Index: DIVWEK
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C C2 #2 C=C C3 #3 C=OR C4 #4 C=C
C5 #5 C=C C20 #6 C=C C21 #7 CB C22 #8 CB
C23 #9 CB C24 #10 CB C25 #11 CB C26 #12 CB
O30 #13 O=CR C41 #14 CB C42 #15 CB C43 #16 CB
C44 #17 CB C45 #18 CB C46 #19 CB C50 #20 COO
O51 #21 O=CO O52 #22 OC=O H52 #23 HOCO H23 #24 HC
H25 #25 HC H42 #26 HC H26 #27 HC H20 #28 HC
H22 #29 HC H46 #30 HC H44 #31 HC H24 #32 HC
H45 #33 HC H43 #34 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C2 #2 2 C3 #3 3 C4 #4 2
C5 #5 2 C20 #6 2 C21 #7 37 C22 #8 37
C23 #9 37 C24 #10 37 C25 #11 37 C26 #12 37
O30 #13 7 C41 #14 37 C42 #15 37 C43 #16 37
C44 #17 37 C45 #18 37 C46 #19 37 C50 #20 3
O51 #21 7 O52 #22 6 H52 #23 24 H23 #24 5
H25 #25 5 H42 #26 5 H26 #27 5 H20 #28 5
H22 #29 5 H46 #30 5 H44 #31 5 H24 #32 5
H45 #33 5 H43 #34 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C20 #6 0.000 C21 #7 0.000 C22 #8 0.000
C23 #9 0.000 C24 #10 0.000 C25 #11 0.000 C26 #12 0.000
O30 #13 0.000 C41 #14 0.000 C42 #15 0.000 C43 #16 0.000
C44 #17 0.000 C45 #18 0.000 C46 #19 0.000 C50 #20 0.000
O51 #21 0.000 O52 #22 0.000 H52 #23 0.000 H23 #24 0.000
H25 #25 0.000 H42 #26 0.000 H26 #27 0.000 H20 #28 0.000
H22 #29 0.000 H46 #30 0.000 H44 #31 0.000 H24 #32 0.000
H45 #33 0.000 H43 #34 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.153 C2 #2 0.091 C3 #3 0.541 C4 #4 -0.014
C5 #5 0.091 C20 #6 -0.178 C21 #7 0.028 C22 #8 -0.150
C23 #9 -0.150 C24 #10 -0.150 C25 #11 -0.150 C26 #12 -0.150
O30 #13 -0.570 C41 #14 0.028 C42 #15 -0.150 C43 #16 -0.150
C44 #17 -0.150 C45 #18 -0.150 C46 #19 -0.150 C50 #20 0.706
O51 #21 -0.570 O52 #22 -0.650 H52 #23 0.500 H23 #24 0.150
H25 #25 0.150 H42 #26 0.150 H26 #27 0.150 H20 #28 0.150
H22 #29 0.150 H46 #30 0.150 H44 #31 0.150 H24 #32 0.150
H45 #33 0.150 H43 #34 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 47.22940
Bond Stretching 3.53529
Angle Bending 18.27772
Out-of-Plane Bending 0.02764
Stretch-Bend -0.24416
Bond Torsion
Rotatable Bonds 8.86482
Ring Bonds 0.48001
Total Torsion 9.34483
Nonbonded
vdW Repulsion 72.21088
vdW Attraction -37.42009
Net vdW 34.79080
Electrostatic -18.50272
RMS gradient = 3.33E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #2 6 2 0 1.370 1.373 -0.003 0.005 5.520
O1 #1 C5 #5 6 2 0 1.401 1.373 0.028 0.303 5.520
C2 #2 C3 #3 2 3 1 1.477 1.468 0.009 0.028 4.565
C2 #2 C20 #6 2 2 0 1.339 1.333 0.006 0.027 9.505
C3 #3 C4 #4 3 2 1 1.488 1.468 0.020 0.132 4.565
C3 #3 O30 #13 3 7 0 1.216 1.222 -0.006 0.039 12.950
C4 #4 C5 #5 2 2 0 1.346 1.333 0.013 0.121 9.505
C4 #4 C41 #14 2 37 1 1.463 1.449 0.014 0.065 5.007
C5 #5 C50 #20 2 3 1 1.476 1.468 0.008 0.023 4.565
C20 #6 C21 #7 2 37 1 1.469 1.449 0.020 0.137 5.007
C20 #6 H20 #28 2 5 0 1.089 1.083 0.006 0.013 5.170
C21 #7 C22 #8 37 37 0 1.402 1.374 0.028 0.290 5.573
C21 #7 C26 #12 37 37 0 1.401 1.374 0.027 0.273 5.573
C22 #8 C23 #9 37 37 0 1.397 1.374 0.023 0.207 5.573
C22 #8 H22 #29 37 5 0 1.088 1.084 0.004 0.006 5.306
C23 #9 C24 #10 37 37 0 1.393 1.374 0.019 0.135 5.573
C23 #9 H23 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C24 #10 C25 #11 37 37 0 1.393 1.374 0.019 0.139 5.573
C24 #10 H24 #32 37 5 0 1.087 1.084 0.003 0.003 5.306
C25 #11 C26 #12 37 37 0 1.398 1.374 0.024 0.213 5.573
C25 #11 H25 #25 37 5 0 1.087 1.084 0.003 0.004 5.306
C26 #12 H26 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C41 #14 C42 #15 37 37 0 1.402 1.374 0.028 0.302 5.573
C41 #14 C46 #19 37 37 0 1.402 1.374 0.028 0.287 5.573
C42 #15 C43 #16 37 37 0 1.397 1.374 0.023 0.205 5.573
C42 #15 H42 #26 37 5 0 1.089 1.084 0.005 0.008 5.306
C43 #16 C44 #17 37 37 0 1.392 1.374 0.018 0.130 5.573
C43 #16 H43 #34 37 5 0 1.087 1.084 0.003 0.003 5.306
C44 #17 C45 #18 37 37 0 1.393 1.374 0.019 0.134 5.573
C44 #17 H44 #31 37 5 0 1.087 1.084 0.003 0.003 5.306
C45 #18 C46 #19 37 37 0 1.398 1.374 0.024 0.213 5.573
C45 #18 H45 #33 37 5 0 1.087 1.084 0.003 0.003 5.306
C46 #19 H46 #30 37 5 0 1.088 1.084 0.004 0.005 5.306
C50 #20 O51 #21 3 7 0 1.216 1.222 -0.006 0.036 12.950
C50 #20 O52 #22 3 6 0 1.346 1.355 -0.009 0.033 5.801
O52 #22 H52 #23 6 24 0 0.980 0.981 -0.001 0.001 7.403
TOTAL BOND STRAIN ENERGY = 3.5353
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C5 2 6 2 0 106.182 113.339 -7.157 1.596 1.354
O1 C2 #2 C3 6 2 3 1 108.737 116.738 -8.001 1.692 1.142
O1 C2 #2 C20 6 2 2 0 127.232 121.267 5.965 0.835 1.117
C3 C2 #2 C20 3 2 2 1 124.021 111.297 12.724 1.763 0.545
C2 C3 #3 C4 2 3 2 2 105.662 112.562 -6.900 1.068 0.976
C2 C3 #3 O30 2 3 7 1 126.838 122.623 4.215 0.354 0.936
C4 C3 #3 O30 2 3 7 1 127.499 122.623 4.876 0.471 0.936
C3 C4 #4 C5 3 2 2 1 103.982 111.297 -7.315 0.672 0.545
C3 C4 #4 C41 3 2 37 2 123.974 119.758 4.216 0.328 0.868
C5 C4 #4 C41 2 2 37 1 132.034 117.508 14.526 2.486 0.598
O1 C5 #5 C4 6 2 2 0 115.422 121.267 -5.845 0.871 1.117
O1 C5 #5 C50 6 2 3 1 118.500 116.738 1.762 0.077 1.142
C4 C5 #5 C50 2 2 3 1 126.062 111.297 14.765 2.336 0.545
C2 C20 #6 C21 2 2 37 1 125.862 117.508 8.354 0.861 0.598
C2 C20 #6 H20 2 2 5 0 118.668 121.004 -2.336 0.065 0.535
C21 C20 #6 H20 37 2 5 1 115.453 117.423 -1.970 0.042 0.491
C20 C21 #7 C22 2 37 37 1 118.613 119.695 -1.082 0.018 0.712
C20 C21 #7 C26 2 37 37 1 122.647 119.695 2.952 0.133 0.712
C22 C21 #7 C26 37 37 37 0 118.677 119.977 -1.300 0.025 0.669
C21 C22 #8 C23 37 37 37 0 120.701 119.977 0.724 0.008 0.669
C21 C22 #8 H22 37 37 5 0 120.502 120.571 -0.069 0.000 0.563
C23 C22 #8 H22 37 37 5 0 118.796 120.571 -1.775 0.039 0.563
C22 C23 #9 C24 37 37 37 0 120.036 119.977 0.059 0.000 0.669
C22 C23 #9 H23 37 37 5 0 119.938 120.571 -0.633 0.005 0.563
C24 C23 #9 H23 37 37 5 0 120.026 120.571 -0.545 0.004 0.563
C23 C24 #10 C25 37 37 37 0 119.839 119.977 -0.138 0.000 0.669
C23 C24 #10 H24 37 37 5 0 120.090 120.571 -0.481 0.003 0.563
C25 C24 #10 H24 37 37 5 0 120.071 120.571 -0.500 0.003 0.563
C24 C25 #11 C26 37 37 37 0 120.131 119.977 0.154 0.000 0.669
C24 C25 #11 H25 37 37 5 0 120.002 120.571 -0.569 0.004 0.563
C26 C25 #11 H25 37 37 5 0 119.867 120.571 -0.704 0.006 0.563
C21 C26 #12 C25 37 37 37 0 120.602 119.977 0.625 0.006 0.669
C21 C26 #12 H26 37 37 5 0 120.888 120.571 0.317 0.001 0.563
C25 C26 #12 H26 37 37 5 0 118.508 120.571 -2.063 0.053 0.563
C4 C41 #14 C42 2 37 37 1 120.051 119.695 0.356 0.002 0.712
C4 C41 #14 C46 2 37 37 1 121.383 119.695 1.688 0.044 0.712
C42 C41 #14 C46 37 37 37 0 118.531 119.977 -1.446 0.031 0.669
C41 C42 #15 C43 37 37 37 0 120.763 119.977 0.786 0.009 0.669
C41 C42 #15 H42 37 37 5 0 120.629 120.571 0.058 0.000 0.563
C43 C42 #15 H42 37 37 5 0 118.607 120.571 -1.964 0.048 0.563
C42 C43 #16 C44 37 37 37 0 120.058 119.977 0.081 0.000 0.669
C42 C43 #16 H43 37 37 5 0 119.891 120.571 -0.680 0.006 0.563
C44 C43 #16 H43 37 37 5 0 120.051 120.571 -0.520 0.003 0.563
C43 C44 #17 C45 37 37 37 0 119.830 119.977 -0.147 0.000 0.669
C43 C44 #17 H44 37 37 5 0 120.084 120.571 -0.487 0.003 0.563
C45 C44 #17 H44 37 37 5 0 120.086 120.571 -0.485 0.003 0.563
C44 C45 #18 C46 37 37 37 0 120.116 119.977 0.139 0.000 0.669
C44 C45 #18 H45 37 37 5 0 120.001 120.571 -0.570 0.004 0.563
C46 C45 #18 H45 37 37 5 0 119.883 120.571 -0.688 0.006 0.563
C41 C46 #19 C45 37 37 37 0 120.694 119.977 0.717 0.007 0.669
C41 C46 #19 H46 37 37 5 0 120.855 120.571 0.284 0.001 0.563
C45 C46 #19 H46 37 37 5 0 118.451 120.571 -2.120 0.056 0.563
C5 C50 #20 O51 2 3 7 1 127.974 122.623 5.351 0.566 0.936
C5 C50 #20 O52 2 3 6 1 111.378 106.510 4.868 0.468 0.932
O51 C50 #20 O52 7 3 6 0 120.648 124.425 -3.777 0.371 1.155
C50 O52 #22 H52 3 6 24 0 104.134 111.948 -7.814 0.823 0.583
TOTAL ANGLE STRAIN ENERGY = 18.2777
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C5 2 6 2 0 106.182 -7.157 -0.003 0.018 0.300
C5 O1 #1 C2 2 6 2 0 106.182 -7.157 0.028 -0.153 0.300
O1 C2 #2 C3 6 2 3 1 108.737 -8.001 -0.003 0.020 0.300
C3 C2 #2 O1 3 2 6 1 108.737 -8.001 0.009 -0.056 0.300
O1 C2 #2 C20 6 2 2 0 127.232 5.965 -0.003 -0.029 0.576
C20 C2 #2 O1 2 2 6 0 127.232 5.965 0.006 0.011 0.118
C3 C2 #2 C20 3 2 2 2 124.021 12.724 0.009 0.033 0.112
C20 C2 #2 C3 2 2 3 2 124.021 12.724 0.006 0.031 0.155
C2 C3 #3 C4 2 3 2 3 105.662 -6.900 0.009 -0.048 0.300
C4 C3 #3 C2 2 3 2 3 105.662 -6.900 0.020 -0.106 0.300
C2 C3 #3 O30 2 3 7 1 126.838 4.215 0.009 0.021 0.214
O30 C3 #3 C2 7 3 2 1 126.838 4.215 -0.006 -0.054 0.794
C4 C3 #3 O30 2 3 7 1 127.499 4.876 0.020 0.054 0.214
O30 C3 #3 C4 7 3 2 1 127.499 4.876 -0.006 -0.062 0.794
C3 C4 #4 C5 3 2 2 2 103.982 -7.315 0.020 -0.042 0.112
C5 C4 #4 C3 2 2 3 2 103.982 -7.315 0.013 -0.038 0.155
C3 C4 #4 C41 3 2 37 3 123.974 4.216 0.020 0.065 0.300
C41 C4 #4 C3 37 2 3 3 123.974 4.216 0.014 0.043 0.300
C5 C4 #4 C41 2 2 37 2 132.034 14.526 0.013 0.070 0.143
C41 C4 #4 C5 37 2 2 2 132.034 14.526 0.014 0.086 0.172
O1 C5 #5 C4 6 2 2 0 115.422 -5.845 0.028 -0.240 0.576
C4 C5 #5 O1 2 2 6 0 115.422 -5.845 0.013 -0.023 0.118
O1 C5 #5 C50 6 2 3 1 118.500 1.762 0.028 0.038 0.300
C50 C5 #5 O1 3 2 6 1 118.500 1.762 0.008 0.011 0.300
C4 C5 #5 C50 2 2 3 2 126.062 14.765 0.013 0.078 0.155
C50 C5 #5 C4 3 2 2 2 126.062 14.765 0.008 0.035 0.112
C2 C20 #6 C21 2 2 37 2 125.862 8.354 0.006 0.019 0.143
C21 C20 #6 C2 37 2 2 2 125.862 8.354 0.020 0.072 0.172
C2 C20 #6 H20 2 2 5 0 118.668 -2.336 0.006 -0.008 0.207
H20 C20 #6 C2 5 2 2 0 118.668 -2.336 0.006 -0.006 0.157
C21 C20 #6 H20 37 2 5 2 115.453 -1.970 0.020 -0.028 0.288
H20 C20 #6 C21 5 2 37 2 115.453 -1.970 0.006 -0.005 0.153
C20 C21 #7 C22 2 37 37 1 118.613 -1.082 0.020 -0.017 0.321
C22 C21 #7 C20 37 37 2 1 118.613 -1.082 0.028 -0.018 0.235
C20 C21 #7 C26 2 37 37 1 122.647 2.952 0.020 0.047 0.321
C26 C21 #7 C20 37 37 2 1 122.647 2.952 0.027 0.047 0.235
C22 C21 #7 C26 37 37 37 0 118.677 -1.300 0.028 0.037 -0.411
C26 C21 #7 C22 37 37 37 0 118.677 -1.300 0.027 0.036 -0.411
C21 C22 #8 C23 37 37 37 0 120.701 0.724 0.028 -0.021 -0.411
C23 C22 #8 C21 37 37 37 0 120.701 0.724 0.023 -0.017 -0.411
C21 C22 #8 H22 37 37 5 0 120.502 -0.069 0.028 -0.001 0.250
H22 C22 #8 C21 5 37 37 0 120.502 -0.069 0.004 0.000 0.279
C23 C22 #8 H22 37 37 5 0 118.796 -1.775 0.023 -0.026 0.250
H22 C22 #8 C23 5 37 37 0 118.796 -1.775 0.004 -0.005 0.279
C22 C23 #9 C24 37 37 37 0 120.036 0.059 0.023 -0.001 -0.411
C24 C23 #9 C22 37 37 37 0 120.036 0.059 0.019 -0.001 -0.411
C22 C23 #9 H23 37 37 5 0 119.938 -0.633 0.023 -0.009 0.250
H23 C23 #9 C22 5 37 37 0 119.938 -0.633 0.003 -0.001 0.279
C24 C23 #9 H23 37 37 5 0 120.026 -0.545 0.019 -0.006 0.250
H23 C23 #9 C24 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279
C23 C24 #10 C25 37 37 37 0 119.839 -0.138 0.019 0.003 -0.411
C25 C24 #10 C23 37 37 37 0 119.839 -0.138 0.019 0.003 -0.411
C23 C24 #10 H24 37 37 5 0 120.090 -0.481 0.019 -0.006 0.250
H24 C24 #10 C23 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279
C25 C24 #10 H24 37 37 5 0 120.071 -0.500 0.019 -0.006 0.250
H24 C24 #10 C25 5 37 37 0 120.071 -0.500 0.003 -0.001 0.279
C24 C25 #11 C26 37 37 37 0 120.131 0.154 0.019 -0.003 -0.411
C26 C25 #11 C24 37 37 37 0 120.131 0.154 0.024 -0.004 -0.411
C24 C25 #11 H25 37 37 5 0 120.002 -0.569 0.019 -0.007 0.250
H25 C25 #11 C24 5 37 37 0 120.002 -0.569 0.003 -0.001 0.279
C26 C25 #11 H25 37 37 5 0 119.867 -0.704 0.024 -0.010 0.250
H25 C25 #11 C26 5 37 37 0 119.867 -0.704 0.003 -0.001 0.279
C21 C26 #12 C25 37 37 37 0 120.602 0.625 0.027 -0.017 -0.411
C25 C26 #12 C21 37 37 37 0 120.602 0.625 0.024 -0.015 -0.411
C21 C26 #12 H26 37 37 5 0 120.888 0.317 0.027 0.005 0.250
H26 C26 #12 C21 5 37 37 0 120.888 0.317 0.003 0.001 0.279
C25 C26 #12 H26 37 37 5 0 118.508 -2.063 0.024 -0.031 0.250
H26 C26 #12 C25 5 37 37 0 118.508 -2.063 0.003 -0.005 0.279
C4 C41 #14 C42 2 37 37 1 120.051 0.356 0.014 0.004 0.321
C42 C41 #14 C4 37 37 2 1 120.051 0.356 0.028 0.006 0.235
C4 C41 #14 C46 2 37 37 1 121.383 1.688 0.014 0.019 0.321
C46 C41 #14 C4 37 37 2 1 121.383 1.688 0.028 0.027 0.235
C42 C41 #14 C46 37 37 37 0 118.531 -1.446 0.028 0.042 -0.411
C46 C41 #14 C42 37 37 37 0 118.531 -1.446 0.028 0.041 -0.411
C41 C42 #15 C43 37 37 37 0 120.763 0.786 0.028 -0.023 -0.411
C43 C42 #15 C41 37 37 37 0 120.763 0.786 0.023 -0.019 -0.411
C41 C42 #15 H42 37 37 5 0 120.629 0.058 0.028 0.001 0.250
H42 C42 #15 C41 5 37 37 0 120.629 0.058 0.005 0.000 0.279
C43 C42 #15 H42 37 37 5 0 118.607 -1.964 0.023 -0.029 0.250
H42 C42 #15 C43 5 37 37 0 118.607 -1.964 0.005 -0.006 0.279
C42 C43 #16 C44 37 37 37 0 120.058 0.081 0.023 -0.002 -0.411
C44 C43 #16 C42 37 37 37 0 120.058 0.081 0.018 -0.002 -0.411
C42 C43 #16 H43 37 37 5 0 119.891 -0.680 0.023 -0.010 0.250
H43 C43 #16 C42 5 37 37 0 119.891 -0.680 0.003 -0.001 0.279
C44 C43 #16 H43 37 37 5 0 120.051 -0.520 0.018 -0.006 0.250
H43 C43 #16 C44 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279
C43 C44 #17 C45 37 37 37 0 119.830 -0.147 0.018 0.003 -0.411
C45 C44 #17 C43 37 37 37 0 119.830 -0.147 0.019 0.003 -0.411
C43 C44 #17 H44 37 37 5 0 120.084 -0.487 0.018 -0.006 0.250
H44 C44 #17 C43 5 37 37 0 120.084 -0.487 0.003 -0.001 0.279
C45 C44 #17 H44 37 37 5 0 120.086 -0.485 0.019 -0.006 0.250
H44 C44 #17 C45 5 37 37 0 120.086 -0.485 0.003 -0.001 0.279
C44 C45 #18 C46 37 37 37 0 120.116 0.139 0.019 -0.003 -0.411
C46 C45 #18 C44 37 37 37 0 120.116 0.139 0.024 -0.003 -0.411
C44 C45 #18 H45 37 37 5 0 120.001 -0.570 0.019 -0.007 0.250
H45 C45 #18 C44 5 37 37 0 120.001 -0.570 0.003 -0.001 0.279
C46 C45 #18 H45 37 37 5 0 119.883 -0.688 0.024 -0.010 0.250
H45 C45 #18 C46 5 37 37 0 119.883 -0.688 0.003 -0.001 0.279
C41 C46 #19 C45 37 37 37 0 120.694 0.717 0.028 -0.020 -0.411
C45 C46 #19 C41 37 37 37 0 120.694 0.717 0.024 -0.017 -0.411
C41 C46 #19 H46 37 37 5 0 120.855 0.284 0.028 0.005 0.250
H46 C46 #19 C41 5 37 37 0 120.855 0.284 0.004 0.001 0.279
C45 C46 #19 H46 37 37 5 0 118.451 -2.120 0.024 -0.031 0.250
H46 C46 #19 C45 5 37 37 0 118.451 -2.120 0.004 -0.005 0.279
C5 C50 #20 O51 2 3 7 1 127.974 5.351 0.008 0.024 0.214
O51 C50 #20 C5 7 3 2 1 127.974 5.351 -0.006 -0.066 0.794
C5 C50 #20 O52 2 3 6 1 111.378 4.868 0.008 0.044 0.429
O52 C50 #20 C5 6 3 2 1 111.378 4.868 -0.009 -0.051 0.473
O51 C50 #20 O52 7 3 6 0 120.648 -3.777 -0.006 0.034 0.578
O52 C50 #20 O51 6 3 7 0 120.648 -3.777 -0.009 0.041 0.494
C50 O52 #22 H52 3 6 24 0 104.134 -7.814 -0.009 0.037 0.215
H52 O52 #22 C50 24 6 3 0 104.134 -7.814 -0.001 0.001 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2442
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C3 C20 #6 6 2 3 2 0.877 0.000 0.020
O1 C2 C20 C3 #3 6 2 2 3 -1.043 0.000 0.020
C3 C2 C20 O1 #1 3 2 2 6 1.002 0.000 0.020
C2 C3 C4 O30 #13 2 3 2 7 0.189 0.000 0.130
C2 C3 O30 C4 #4 2 3 7 2 -0.227 0.000 0.130
C4 C3 O30 C2 #2 2 3 7 2 0.229 0.000 0.130
C3 C4 C5 C41 #14 3 2 2 37 0.838 0.000 0.020
C3 C4 C41 C5 #5 3 2 37 2 -0.981 0.000 0.020
C5 C4 C41 C3 #3 2 2 37 3 1.095 0.001 0.020
O1 C5 C4 C50 #20 6 2 2 3 -1.239 0.001 0.020
O1 C5 C50 C4 #4 6 2 3 2 1.273 0.001 0.020
C4 C5 C50 O1 #1 2 2 3 6 -1.384 0.001 0.020
C2 C20 C21 H20 #28 2 2 37 5 -1.409 0.001 0.017
C2 C20 H20 C21 #7 2 2 5 37 1.301 0.001 0.017
C21 C20 H20 C2 #2 37 2 5 2 -1.264 0.001 0.017
C20 C21 C22 C26 #12 2 37 37 37 -2.468 0.004 0.031
C20 C21 C26 C22 #8 2 37 37 37 2.574 0.005 0.031
C22 C21 C26 C20 #6 37 37 37 2 -2.470 0.004 0.031
C21 C22 C23 H22 #29 37 37 37 5 -0.407 0.000 0.015
C21 C22 H22 C23 #9 37 37 5 37 0.406 0.000 0.015
C23 C22 H22 C21 #7 37 37 5 37 -0.399 0.000 0.015
C22 C23 C24 H23 #24 37 37 37 5 0.078 0.000 0.015
C22 C23 H23 C24 #10 37 37 5 37 -0.078 0.000 0.015
C24 C23 H23 C22 #8 37 37 5 37 0.078 0.000 0.015
C23 C24 C25 H24 #32 37 37 37 5 0.274 0.000 0.015
C23 C24 H24 C25 #11 37 37 5 37 -0.274 0.000 0.015
C25 C24 H24 C23 #9 37 37 5 37 0.274 0.000 0.015
C24 C25 C26 H25 #25 37 37 37 5 0.236 0.000 0.015
C24 C25 H25 C26 #12 37 37 5 37 -0.236 0.000 0.015
C26 C25 H25 C24 #10 37 37 5 37 0.236 0.000 0.015
C21 C26 C25 H26 #27 37 37 37 5 -0.418 0.000 0.015
C21 C26 H26 C25 #11 37 37 5 37 0.419 0.000 0.015
C25 C26 H26 C21 #7 37 37 5 37 -0.409 0.000 0.015
C4 C41 C42 C46 #19 2 37 37 37 1.857 0.002 0.031
C4 C41 C46 C42 #15 2 37 37 37 -1.883 0.002 0.031
C42 C41 C46 C4 #4 37 37 37 2 1.829 0.002 0.031
C41 C42 C43 H42 #26 37 37 37 5 -0.359 0.000 0.015
C41 C42 H42 C43 #16 37 37 5 37 0.359 0.000 0.015
C43 C42 H42 C41 #14 37 37 5 37 -0.352 0.000 0.015
C42 C43 C44 H43 #34 37 37 37 5 -0.251 0.000 0.015
C42 C43 H43 C44 #17 37 37 5 37 0.251 0.000 0.015
C44 C43 H43 C42 #15 37 37 5 37 -0.251 0.000 0.015
C43 C44 C45 H44 #31 37 37 37 5 -0.223 0.000 0.015
C43 C44 H44 C45 #18 37 37 5 37 0.224 0.000 0.015
C45 C44 H44 C43 #16 37 37 5 37 -0.224 0.000 0.015
C44 C45 C46 H45 #33 37 37 37 5 0.000 0.000 0.015
C44 C45 H45 C46 #19 37 37 5 37 0.000 0.000 0.015
C46 C45 H45 C44 #17 37 37 5 37 0.000 0.000 0.015
C41 C46 C45 H46 #30 37 37 37 5 -0.152 0.000 0.015
C41 C46 H46 C45 #18 37 37 5 37 0.152 0.000 0.015
C45 C46 H46 C41 #14 37 37 5 37 -0.148 0.000 0.015
C5 C50 O51 O52 #22 2 3 7 6 0.000 0.000 0.127
C5 C50 O52 O51 #21 2 3 6 7 0.000 0.000 0.127
O51 C50 O52 C5 #5 7 3 6 2 0.000 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0276
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #2 C3 #3 C4 6 2 3 2 1 0.888 0.001 0.000 2.500 0.000
O1 C2 #2 C3 #3 O30 6 2 3 7 1 -178.876 0.001 0.000 2.500 0.000
O1 C2 #2 C20 #6 C21 6 2 2 37 0 -0.217 0.000 0.000 12.000 0.000
O1 C2 #2 C20 #6 H20 6 2 2 5 0 178.177 0.012 0.000 12.000 0.000
O1 C5 #5 C4 #4 C3 6 2 2 3 0 1.138 0.005 0.000 12.000 0.000
O1 C5 #5 C4 #4 C41 6 2 2 37 0 -179.991 0.000 0.000 12.000 0.000
O1 C5 #5 C50 #20 O51 6 2 3 7 1 -173.072 0.036 0.000 2.500 0.000
O1 C5 #5 C50 #20 O52 6 2 3 6 1 6.910 0.036 0.000 2.500 0.000
C2 O1 #1 C5 #5 C4 2 6 2 2 0 -0.606 0.000 0.000 3.100 0.000
C2 O1 #1 C5 #5 C50 2 6 2 3 2 177.985 0.004 0.000 3.600 0.000
C2 C3 #3 C4 #4 C5 2 3 2 2 1 -1.180 0.001 0.000 2.500 0.000
C2 C3 #3 C4 #4 C41 2 3 2 37 1 179.831 0.000 0.000 2.500 0.000
C2 C20 #6 C21 #7 C22 2 2 37 37 1 143.236 0.845 0.000 1.542 0.434
C2 C20 #6 C21 #7 C26 2 2 37 37 1 -39.696 0.741 0.000 1.542 0.434
C3 C2 #2 O1 #1 C5 3 2 6 2 2 -0.239 0.000 0.000 3.600 0.000
C3 C2 #2 C20 #6 C21 3 2 2 37 0 -178.959 0.004 0.000 12.000 0.000
C3 C2 #2 C20 #6 H20 3 2 2 5 0 -0.565 0.001 0.000 12.000 0.000
C3 C4 #4 C5 #5 C50 3 2 2 3 0 -177.329 0.026 0.000 12.000 0.000
C3 C4 #4 C41 #14 C42 3 2 37 37 1 48.841 1.134 0.000 2.000 0.000
C3 C4 #4 C41 #14 C46 3 2 37 37 1 -128.984 1.208 0.000 2.000 0.000
C4 C3 #3 C2 #2 C20 2 3 2 2 1 179.830 0.000 0.000 2.500 0.000
C4 C5 #5 C50 #20 O51 2 2 3 7 1 5.353 0.378 0.362 1.978 0.000
C4 C5 #5 C50 #20 O52 2 2 3 6 1 -174.665 0.012 -0.143 1.466 0.000
C4 C41 #14 C42 #15 C43 2 37 37 37 0 -178.895 0.003 0.000 7.000 0.000
C4 C41 #14 C42 #15 H42 2 37 37 5 0 0.688 0.001 0.000 7.000 0.000
C4 C41 #14 C46 #19 C45 2 37 37 37 0 178.977 0.002 0.000 7.000 0.000
C4 C41 #14 C46 #19 H46 2 37 37 5 0 -1.200 0.003 0.000 7.000 0.000
C5 O1 #1 C2 #2 C20 2 6 2 2 0 -179.138 0.001 0.000 3.100 0.000
C5 C4 #4 C3 #3 O30 2 2 3 7 1 178.582 0.001 0.362 1.978 0.000
C5 C4 #4 C41 #14 C42 2 2 37 37 1 -129.838 1.315 0.000 1.542 0.434
C5 C4 #4 C41 #14 C46 2 2 37 37 1 52.337 0.984 0.000 1.542 0.434
C5 C50 #20 O52 #22 H52 2 3 6 24 2 -178.990 0.002 0.256 4.519 0.258
C20 C2 #2 C3 #3 O30 2 2 3 7 1 0.066 0.362 0.362 1.978 0.000
C20 C21 #7 C22 #8 C23 2 37 37 37 0 178.561 0.004 0.000 7.000 0.000
C20 C21 #7 C22 #8 H22 2 37 37 5 0 -1.911 0.008 0.000 7.000 0.000
C20 C21 #7 C26 #12 C25 2 37 37 37 0 -178.445 0.005 0.000 7.000 0.000
C20 C21 #7 C26 #12 H26 2 37 37 5 0 1.068 0.002 0.000 7.000 0.000
C21 C22 #8 C23 #9 C24 37 37 37 37 0 -0.564 0.001 0.000 7.000 0.000
C21 C22 #8 C23 #9 H23 37 37 37 5 0 179.527 0.000 0.000 7.000 0.000
C21 C26 #12 C25 #11 C24 37 37 37 37 0 0.574 0.001 0.000 7.000 0.000
C21 C26 #12 C25 #11 H25 37 37 37 5 0 -179.699 0.000 0.000 7.000 0.000
C22 C21 #7 C20 #6 H20 37 37 2 5 1 -35.204 0.304 0.000 1.308 -0.357
C22 C21 #7 C26 #12 C25 37 37 37 37 0 -1.379 0.004 0.000 7.000 0.000
C22 C21 #7 C26 #12 H26 37 37 37 5 0 178.134 0.007 0.000 7.000 0.000
C22 C23 #9 C24 #10 C25 37 37 37 37 0 -0.269 0.000 0.000 7.000 0.000
C22 C23 #9 C24 #10 H24 37 37 37 5 0 -179.952 0.000 0.000 7.000 0.000
C23 C22 #8 C21 #7 C26 37 37 37 37 0 1.375 0.004 0.000 7.000 0.000
C23 C24 #10 C25 #11 C26 37 37 37 37 0 0.264 0.000 0.000 7.000 0.000
C23 C24 #10 C25 #11 H25 37 37 37 5 0 -179.463 0.001 0.000 7.000 0.000
C24 C23 #9 C22 #8 H22 37 37 37 5 0 179.900 0.000 0.000 7.000 0.000
C24 C25 #11 C26 #12 H26 37 37 37 5 0 -178.951 0.002 0.000 7.000 0.000
C25 C24 #10 C23 #9 H23 37 37 37 5 0 179.641 0.000 0.000 7.000 0.000
C26 C21 #7 C20 #6 H20 37 37 2 5 1 141.864 0.247 0.000 1.308 -0.357
C26 C21 #7 C22 #8 H22 37 37 37 5 0 -179.097 0.002 0.000 7.000 0.000
C26 C25 #11 C24 #10 H24 37 37 37 5 0 179.947 0.000 0.000 7.000 0.000
O30 C3 #3 C4 #4 C41 7 3 2 37 1 -0.407 0.000 0.000 2.500 0.000
C41 C4 #4 C5 #5 C50 37 2 2 3 0 1.542 0.009 0.000 12.000 0.000
C41 C42 #15 C43 #16 C44 37 37 37 37 0 0.315 0.000 0.000 7.000 0.000
C41 C42 #15 C43 #16 H43 37 37 37 5 0 -179.975 0.000 0.000 7.000 0.000
C41 C46 #19 C45 #18 C44 37 37 37 37 0 -0.541 0.001 0.000 7.000 0.000
C41 C46 #19 C45 #18 H45 37 37 37 5 0 179.440 0.001 0.000 7.000 0.000
C42 C41 #14 C46 #19 C45 37 37 37 37 0 1.120 0.003 0.000 7.000 0.000
C42 C41 #14 C46 #19 H46 37 37 37 5 0 -179.057 0.002 0.000 7.000 0.000
C42 C43 #16 C44 #17 C45 37 37 37 37 0 0.287 0.000 0.000 7.000 0.000
C42 C43 #16 C44 #17 H44 37 37 37 5 0 -179.971 0.000 0.000 7.000 0.000
C43 C42 #15 C41 #14 C46 37 37 37 37 0 -1.008 0.002 0.000 7.000 0.000
C43 C44 #17 C45 #18 C46 37 37 37 37 0 -0.175 0.000 0.000 7.000 0.000
C43 C44 #17 C45 #18 H45 37 37 37 5 0 179.844 0.000 0.000 7.000 0.000
C44 C43 #16 C42 #15 H42 37 37 37 5 0 -179.276 0.001 0.000 7.000 0.000
C44 C45 #18 C46 #19 H46 37 37 37 5 0 179.632 0.000 0.000 7.000 0.000
C45 C44 #17 C43 #16 H43 37 37 37 5 0 -179.423 0.001 0.000 7.000 0.000
C46 C41 #14 C42 #15 H42 37 37 37 5 0 178.574 0.004 0.000 7.000 0.000
C46 C45 #18 C44 #17 H44 37 37 37 5 0 -179.917 0.000 0.000 7.000 0.000
O51 C50 #20 O52 #22 H52 7 3 6 24 0 0.994 1.606 1.662 6.152 -0.058
H23 C23 #9 C22 #8 H22 5 37 37 5 0 -0.009 0.000 0.000 7.000 0.000
H23 C23 #9 C24 #10 H24 5 37 37 5 0 -0.043 0.000 0.000 7.000 0.000
H25 C25 #11 C24 #10 H24 5 37 37 5 0 0.220 0.000 0.000 7.000 0.000
H25 C25 #11 C26 #12 H26 5 37 37 5 0 0.777 0.001 0.000 7.000 0.000
H42 C42 #15 C43 #16 H43 5 37 37 5 0 0.435 0.000 0.000 7.000 0.000
H46 C46 #19 C45 #18 H45 5 37 37 5 0 -0.387 0.000 0.000 7.000 0.000
H44 C44 #17 C43 #16 H43 5 37 37 5 0 0.319 0.000 0.000 7.000 0.000
H44 C44 #17 C45 #18 H45 5 37 37 5 0 0.102 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.3448
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.153 34.791 72.211 -37.420 -18.503 8.865
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C20 #6 C4 #4 3.657 0.037 0.367 -0.330 0.168 4.193 0.068
C20 #6 C5 #5 3.525 0.144 0.563 -0.419 -1.132 4.193 0.068
C21 #7 O1 #1 3.030 0.681 1.364 -0.683 -0.352 3.936 0.063
C21 #7 C3 #3 3.872 -0.057 0.136 -0.193 0.976 4.095 0.067
C21 #7 C4 #4 4.847 -0.042 0.010 -0.052 -0.027 4.193 0.068
C21 #7 C5 #5 4.378 -0.063 0.039 -0.102 0.194 4.193 0.068
C22 #8 O1 #1 4.284 -0.051 0.021 -0.072 1.763 3.936 0.063
C22 #8 C2 #2 3.659 0.036 0.365 -0.329 -0.918 4.193 0.068
C23 #9 C20 #6 3.761 -0.013 0.263 -0.275 1.749 4.193 0.068
C24 #10 C20 #6 4.278 -0.067 0.052 -0.119 2.053 4.193 0.068
C24 #10 C21 #7 2.810 3.756 5.545 -1.789 -0.371 4.193 0.068
C25 #11 O1 #1 4.361 -0.047 0.017 -0.064 1.732 3.936 0.063
C25 #11 C2 #2 4.475 -0.059 0.029 -0.089 -1.003 4.193 0.068
C25 #11 C20 #6 3.793 -0.024 0.237 -0.261 1.734 4.193 0.068
C25 #11 C22 #8 2.785 4.094 5.987 -1.893 1.977 4.193 0.068
C26 #12 O1 #1 3.099 0.484 1.075 -0.591 2.426 3.936 0.063
C26 #12 C2 #2 3.107 1.234 2.177 -0.944 -1.078 4.193 0.068
C26 #12 C3 #3 4.554 -0.050 0.017 -0.067 -5.855 4.095 0.067
C26 #12 C5 #5 4.473 -0.059 0.029 -0.089 -1.003 4.193 0.068
C26 #12 C23 #9 2.787 4.061 5.944 -1.883 1.975 4.193 0.068
O30 #13 O1 #1 3.486 -0.076 0.088 -0.164 6.158 3.526 0.076
O30 #13 C5 #5 3.417 0.032 0.327 -0.295 -3.730 3.916 0.061
O30 #13 C20 #6 2.959 0.860 1.608 -0.748 8.418 3.916 0.061
O30 #13 C21 #7 4.427 -0.042 0.012 -0.054 -1.201 3.916 0.061
C41 #14 O1 #1 3.755 -0.057 0.114 -0.170 -0.285 3.936 0.063
C41 #14 C2 #2 3.776 -0.018 0.250 -0.268 0.168 4.193 0.068
C41 #14 O30 #13 3.056 0.541 1.149 -0.608 -1.298 3.916 0.061
C42 #15 C2 #2 4.494 -0.058 0.028 -0.086 -0.999 4.193 0.068
C42 #15 C3 #3 3.163 0.694 1.408 -0.714 -6.293 4.095 0.067
C42 #15 C5 #5 3.665 0.032 0.358 -0.326 -0.916 4.193 0.068
C42 #15 O30 #13 3.187 0.264 0.728 -0.464 8.770 3.916 0.061
C43 #16 C3 #3 4.505 -0.052 0.019 -0.072 -5.918 4.095 0.067
C43 #16 C4 #4 3.769 -0.015 0.256 -0.272 0.137 4.193 0.068
C43 #16 O30 #13 4.394 -0.044 0.014 -0.057 6.389 3.916 0.061
C44 #17 C4 #4 4.274 -0.067 0.053 -0.120 0.161 4.193 0.068
C44 #17 C41 #14 2.812 3.732 5.514 -1.782 -0.371 4.193 0.068
C45 #18 C4 #4 3.779 -0.019 0.248 -0.267 0.137 4.193 0.068
C45 #18 C5 #5 4.600 -0.054 0.020 -0.074 -0.976 4.193 0.068
C45 #18 C42 #15 2.785 4.098 5.992 -1.894 1.977 4.193 0.068
C46 #19 C2 #2 4.772 -0.045 0.013 -0.058 -0.941 4.193 0.068
C46 #19 C3 #3 3.736 -0.033 0.211 -0.243 -5.340 4.095 0.067
C46 #19 C5 #5 3.247 0.677 1.389 -0.712 -1.032 4.193 0.068
C46 #19 O30 #13 4.206 -0.052 0.024 -0.076 6.670 3.916 0.061
C46 #19 C43 #16 2.787 4.075 5.962 -1.887 1.976 4.193 0.068
C50 #20 C2 #2 3.607 0.016 0.322 -0.306 4.377 4.095 0.067
C50 #20 C3 #3 3.686 -0.045 0.180 -0.225 25.457 3.984 0.068
C50 #20 C41 #14 3.197 0.591 1.258 -0.667 1.537 4.095 0.067
C50 #20 C42 #15 4.338 -0.060 0.032 -0.092 -8.009 4.095 0.067
C50 #20 C45 #18 4.639 -0.046 0.013 -0.059 -7.495 4.095 0.067
C50 #20 C46 #19 3.417 0.171 0.605 -0.434 -10.136 4.095 0.067
O51 #21 O1 #1 3.626 -0.074 0.053 -0.127 5.924 3.526 0.076
O51 #21 C4 #4 3.021 0.641 1.294 -0.654 0.647 3.916 0.061
O51 #21 C41 #14 3.137 0.354 0.868 -0.514 -1.687 3.916 0.061
O51 #21 C42 #15 4.186 -0.053 0.026 -0.079 6.703 3.916 0.061
O51 #21 C45 #18 4.000 -0.060 0.046 -0.106 7.011 3.916 0.061
O51 #21 C46 #19 3.027 0.624 1.271 -0.646 9.228 3.916 0.061
O52 #22 O1 #1 2.640 1.364 2.416 -1.052 9.231 3.558 0.076
O52 #22 C2 #2 3.990 -0.062 0.053 -0.115 -4.868 3.936 0.063
O52 #22 C4 #4 3.618 -0.037 0.180 -0.217 0.618 3.936 0.063
O52 #22 C41 #14 4.500 -0.041 0.011 -0.052 -1.347 3.936 0.063
H52 #23 C5 #5 3.149 -0.021 0.083 -0.104 3.546 3.403 0.031
H52 #23 O51 #21 2.207 -0.006 0.067 -0.074 -31.444 2.443 0.019
H23 #24 C21 #7 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H23 #24 C25 #11 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H23 #24 C26 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H25 #25 C21 #7 3.413 -0.006 0.092 -0.098 0.306 3.793 0.025
H25 #25 C22 #8 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H25 #25 C23 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H42 #26 C3 #3 2.963 0.115 0.321 -0.206 8.948 3.633 0.027
H42 #26 C4 #4 2.709 0.694 1.126 -0.432 -0.190 3.793 0.025
H42 #26 C5 #5 3.854 -0.024 0.020 -0.044 1.162 3.793 0.025
H42 #26 O30 #13 2.813 0.042 0.239 -0.196 -9.917 3.280 0.036
H42 #26 C44 #17 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H42 #26 C45 #18 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H42 #26 C46 #19 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H26 #27 O1 #1 2.630 0.253 0.576 -0.323 -2.851 3.325 0.035
H26 #27 C2 #2 2.927 0.258 0.522 -0.264 1.524 3.793 0.025
H26 #27 C5 #5 3.878 -0.024 0.018 -0.042 1.155 3.793 0.025
H26 #27 C20 #6 2.768 0.540 0.917 -0.377 -2.365 3.793 0.025
H26 #27 C22 #8 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H26 #27 C23 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H26 #27 C24 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H26 #27 H25 #25 2.458 0.067 0.214 -0.148 2.234 2.970 0.022
H20 #28 O1 #1 3.380 -0.035 0.029 -0.063 -1.671 3.325 0.035
H20 #28 C3 #3 2.702 0.478 0.851 -0.373 7.347 3.633 0.027
H20 #28 C22 #8 2.703 0.713 1.152 -0.439 -2.036 3.793 0.025
H20 #28 C26 #12 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H20 #28 O30 #13 2.693 0.132 0.393 -0.261 -10.351 3.280 0.036
H22 #29 C2 #2 3.897 -0.024 0.017 -0.041 1.150 3.793 0.025
H22 #29 C20 #6 2.681 0.782 1.244 -0.462 -2.441 3.793 0.025
H22 #29 C24 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H22 #29 C25 #11 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H22 #29 C26 #12 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025
H22 #29 H23 #24 2.464 0.063 0.208 -0.145 2.229 2.970 0.022
H22 #29 H20 #28 2.532 0.031 0.152 -0.122 2.894 2.970 0.022
H46 #30 C4 #4 2.739 0.611 1.014 -0.403 -0.188 3.793 0.025
H46 #30 C5 #5 3.112 0.091 0.268 -0.178 1.435 3.793 0.025
H46 #30 C42 #15 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H46 #30 C43 #16 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H46 #30 C44 #17 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H46 #30 C50 #20 3.072 0.050 0.214 -0.163 11.258 3.633 0.027
H46 #30 O51 #21 2.749 0.083 0.311 -0.228 -10.144 3.280 0.036
H44 #31 C41 #14 3.899 -0.024 0.017 -0.041 0.358 3.793 0.025
H44 #31 C42 #15 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H44 #31 C46 #19 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H24 #32 C21 #7 3.897 -0.024 0.017 -0.041 0.358 3.793 0.025
H24 #32 C22 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H24 #32 C26 #12 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H24 #32 H23 #24 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H24 #32 H25 #25 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H45 #33 C41 #14 3.414 -0.006 0.091 -0.098 0.306 3.793 0.025
H45 #33 C42 #15 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H45 #33 C43 #16 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H45 #33 H46 #30 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H45 #33 H44 #31 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H43 #34 C41 #14 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H43 #34 C45 #18 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H43 #34 C46 #19 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H43 #34 H42 #26 2.460 0.065 0.212 -0.147 2.232 2.970 0.022
H43 #34 H44 #31 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(1,2,3-TRIAMINOGUANIDINIUM) BIS(5-AMINOTETRAZOLATE) MONO 981051411
New Structure Name/Conformational Index: DIWCOB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CGD+ N1 #2 NGD+ N2 #3 NR N3 #4 NGD+
N4 #5 NR N5 #6 NGD+ N6 #7 NR H2 #8 HGD+
H3 #9 HNR H4 #10 HNR H5 #11 HGD+ H6 #12 HNR
H7 #13 HNR H8 #14 HGD+ H9 #15 HNR H10 #16 HNR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 57 N1 #2 56 N2 #3 8 N3 #4 56
N4 #5 8 N5 #6 56 N6 #7 8 H2 #8 36
H3 #9 23 H4 #10 23 H5 #11 36 H6 #12 23
H7 #13 23 H8 #14 36 H9 #15 23 H10 #16 23
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 N1 #2 0.333 N2 #3 0.000 N3 #4 0.333
N4 #5 0.000 N5 #6 0.333 N6 #7 0.000 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000
H7 #13 0.000 H8 #14 0.000 H9 #15 0.000 H10 #16 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 1.200 N1 #2 -0.702 N2 #3 -0.535 N3 #4 -0.702
N4 #5 -0.535 N5 #6 -0.702 N6 #7 -0.535 H2 #8 0.450
H3 #9 0.360 H4 #10 0.360 H5 #11 0.450 H6 #12 0.360
H7 #13 0.360 H8 #14 0.450 H9 #15 0.360 H10 #16 0.360
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 179.17218
Bond Stretching 0.78222
Angle Bending 13.02431
Out-of-Plane Bending 0.70817
Stretch-Bend 1.57639
Bond Torsion
Rotatable Bonds 17.60643
Ring Bonds 0.00000
Total Torsion 17.60643
Nonbonded
vdW Repulsion 13.70327
vdW Attraction -7.95209
Net vdW 5.75117
Electrostatic 139.72349
RMS gradient = 3.17E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #2 57 56 0 1.377 1.383 -0.006 0.009 4.137
C1 #1 N3 #4 57 56 0 1.377 1.383 -0.006 0.010 4.137
C1 #1 N5 #6 57 56 0 1.377 1.383 -0.006 0.009 4.137
N1 #2 N2 #3 56 8 0 1.399 1.373 0.026 0.191 3.995
N1 #2 H2 #8 56 36 0 1.020 1.017 0.003 0.003 6.490
N2 #3 H3 #9 8 23 0 1.027 1.019 0.008 0.026 6.490
N2 #3 H4 #10 8 23 0 1.027 1.019 0.008 0.030 6.490
N3 #4 N4 #5 56 8 0 1.400 1.373 0.027 0.192 3.995
N3 #4 H5 #11 56 36 0 1.020 1.017 0.003 0.003 6.490
N4 #5 H6 #12 8 23 0 1.027 1.019 0.008 0.030 6.490
N4 #5 H7 #13 8 23 0 1.027 1.019 0.008 0.026 6.490
N5 #6 N6 #7 56 8 0 1.400 1.373 0.027 0.192 3.995
N5 #6 H8 #14 56 36 0 1.019 1.017 0.002 0.003 6.490
N6 #7 H9 #15 8 23 0 1.027 1.019 0.008 0.030 6.490
N6 #7 H10 #16 8 23 0 1.027 1.019 0.008 0.027 6.490
TOTAL BOND STRAIN ENERGY = 0.7822
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 N3 56 57 56 0 119.996 120.010 -0.014 0.000 1.342
N1 C1 #1 N5 56 57 56 0 119.997 120.010 -0.013 0.000 1.342
N3 C1 #1 N5 56 57 56 0 120.000 120.010 -0.010 0.000 1.342
C1 N1 #2 N2 57 56 8 0 120.076 110.357 9.719 2.486 1.288
C1 N1 #2 H2 57 56 36 0 119.109 120.649 -1.540 0.034 0.646
N2 N1 #2 H2 8 56 36 0 119.020 111.009 8.011 1.043 0.785
N1 N2 #3 H3 56 8 23 0 109.696 105.092 4.604 0.394 0.876
N1 N2 #3 H4 56 8 23 0 109.577 105.092 4.485 0.374 0.876
H3 N2 #3 H4 23 8 23 0 106.948 105.998 0.950 0.012 0.595
C1 N3 #4 N4 57 56 8 0 120.078 110.357 9.721 2.487 1.288
C1 N3 #4 H5 57 56 36 0 119.119 120.649 -1.530 0.033 0.646
N4 N3 #4 H5 8 56 36 0 119.010 111.009 8.001 1.040 0.785
N3 N4 #5 H6 56 8 23 0 109.577 105.092 4.485 0.374 0.876
N3 N4 #5 H7 56 8 23 0 109.694 105.092 4.602 0.394 0.876
H6 N4 #5 H7 23 8 23 0 106.949 105.998 0.951 0.012 0.595
C1 N5 #6 N6 57 56 8 0 120.079 110.357 9.722 2.487 1.288
C1 N5 #6 H8 57 56 36 0 119.114 120.649 -1.535 0.034 0.646
N6 N5 #6 H8 8 56 36 0 119.012 111.009 8.003 1.041 0.785
N5 N6 #7 H9 56 8 23 0 109.579 105.092 4.487 0.374 0.876
N5 N6 #7 H10 56 8 23 0 109.693 105.092 4.601 0.393 0.876
H9 N6 #7 H10 23 8 23 0 106.943 105.998 0.945 0.012 0.595
TOTAL ANGLE STRAIN ENERGY = 13.0243
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 N3 56 57 56 0 119.996 -0.014 -0.006 0.000 0.431
N3 C1 #1 N1 56 57 56 0 119.996 -0.014 -0.006 0.000 0.431
N1 C1 #1 N5 56 57 56 0 119.997 -0.013 -0.006 0.000 0.431
N5 C1 #1 N1 56 57 56 0 119.997 -0.013 -0.006 0.000 0.431
N3 C1 #1 N5 56 57 56 0 120.000 -0.010 -0.006 0.000 0.431
N5 C1 #1 N3 56 57 56 0 120.000 -0.010 -0.006 0.000 0.431
C1 N1 #2 N2 57 56 8 0 120.076 9.719 -0.006 -0.040 0.300
N2 N1 #2 C1 8 56 57 0 120.076 9.719 0.026 0.194 0.300
C1 N1 #2 H2 57 56 36 0 119.109 -1.540 -0.006 0.001 0.068
H2 N1 #2 C1 36 56 57 0 119.109 -1.540 0.003 -0.001 0.108
N2 N1 #2 H2 8 56 36 0 119.020 8.011 0.026 0.160 0.300
H2 N1 #2 N2 36 56 8 0 119.020 8.011 0.003 0.005 0.100
N1 N2 #3 H3 56 8 23 0 109.696 4.604 0.026 0.092 0.300
H3 N2 #3 N1 23 8 56 0 109.696 4.604 0.008 0.009 0.100
N1 N2 #3 H4 56 8 23 0 109.577 4.485 0.026 0.090 0.300
H4 N2 #3 N1 23 8 56 0 109.577 4.485 0.008 0.009 0.100
H3 N2 #3 H4 23 8 23 0 106.948 0.950 0.008 0.003 0.190
H4 N2 #3 H3 23 8 23 0 106.948 0.950 0.008 0.004 0.190
C1 N3 #4 N4 57 56 8 0 120.078 9.721 -0.006 -0.042 0.300
N4 N3 #4 C1 8 56 57 0 120.078 9.721 0.027 0.195 0.300
C1 N3 #4 H5 57 56 36 0 119.119 -1.530 -0.006 0.001 0.068
H5 N3 #4 C1 36 56 57 0 119.119 -1.530 0.003 -0.001 0.108
N4 N3 #4 H5 8 56 36 0 119.010 8.001 0.027 0.160 0.300
H5 N3 #4 N4 36 56 8 0 119.010 8.001 0.003 0.005 0.100
N3 N4 #5 H6 56 8 23 0 109.577 4.485 0.027 0.090 0.300
H6 N4 #5 N3 23 8 56 0 109.577 4.485 0.008 0.009 0.100
N3 N4 #5 H7 56 8 23 0 109.694 4.602 0.027 0.092 0.300
H7 N4 #5 N3 23 8 56 0 109.694 4.602 0.008 0.009 0.100
H6 N4 #5 H7 23 8 23 0 106.949 0.951 0.008 0.004 0.190
H7 N4 #5 H6 23 8 23 0 106.949 0.951 0.008 0.003 0.190
C1 N5 #6 N6 57 56 8 0 120.079 9.722 -0.006 -0.041 0.300
N6 N5 #6 C1 8 56 57 0 120.079 9.722 0.027 0.194 0.300
C1 N5 #6 H8 57 56 36 0 119.114 -1.535 -0.006 0.001 0.068
H8 N5 #6 C1 36 56 57 0 119.114 -1.535 0.002 -0.001 0.108
N6 N5 #6 H8 8 56 36 0 119.012 8.003 0.027 0.160 0.300
H8 N5 #6 N6 36 56 8 0 119.012 8.003 0.002 0.005 0.100
N5 N6 #7 H9 56 8 23 0 109.579 4.487 0.027 0.090 0.300
H9 N6 #7 N5 23 8 56 0 109.579 4.487 0.008 0.009 0.100
N5 N6 #7 H10 56 8 23 0 109.693 4.601 0.027 0.092 0.300
H10 N6 #7 N5 23 8 56 0 109.693 4.601 0.008 0.009 0.100
H9 N6 #7 H10 23 8 23 0 106.943 0.945 0.008 0.004 0.190
H10 N6 #7 H9 23 8 23 0 106.943 0.945 0.008 0.003 0.190
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5764
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 N3 N5 #6 56 57 56 56 -0.856 0.003 0.158
N1 C1 N5 N3 #4 56 57 56 56 0.856 0.003 0.158
N3 C1 N5 N1 #2 56 57 56 56 -0.856 0.003 0.158
C1 N1 N2 H2 #8 57 56 8 36 13.415 0.079 0.020
C1 N1 H2 N2 #3 57 56 36 8 -13.285 0.077 0.020
N2 N1 H2 C1 #1 8 56 36 57 13.273 0.077 0.020
N1 N2 H3 H4 #10 56 8 23 23 -56.989 0.000 0.000
N1 N2 H4 H3 #9 56 8 23 23 56.924 0.000 0.000
H3 N2 H4 N1 #2 23 8 23 56 -55.624 0.000 0.000
C1 N3 N4 H5 #11 57 56 8 36 13.410 0.079 0.020
C1 N3 H5 N4 #5 57 56 36 8 -13.281 0.077 0.020
N4 N3 H5 C1 #1 8 56 36 57 13.266 0.077 0.020
N3 N4 H6 H7 #13 56 8 23 23 56.926 0.000 0.000
N3 N4 H7 H6 #12 56 8 23 23 -56.990 0.000 0.000
H6 N4 H7 N3 #4 23 8 23 56 55.627 0.000 0.000
C1 N5 N6 H8 #14 57 56 8 36 13.420 0.079 0.020
C1 N5 H8 N6 #7 57 56 36 8 -13.290 0.077 0.020
N6 N5 H8 C1 #1 8 56 36 57 13.277 0.077 0.020
N5 N6 H9 H10 #16 56 8 23 23 56.931 0.000 0.000
N5 N6 H10 H9 #15 56 8 23 23 -56.994 0.000 0.000
H9 N6 H10 N5 #6 23 8 23 56 55.628 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7082
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 N1 #2 N2 #3 H3 57 56 8 23 0 61.629 2.787 0.000 3.600 0.000
C1 N1 #2 N2 #3 H4 57 56 8 23 0 178.754 0.002 0.000 3.600 0.000
C1 N3 #4 N4 #5 H6 57 56 8 23 0 178.755 0.002 0.000 3.600 0.000
C1 N3 #4 N4 #5 H7 57 56 8 23 0 61.632 2.787 0.000 3.600 0.000
C1 N5 #6 N6 #7 H9 57 56 8 23 0 178.755 0.002 0.000 3.600 0.000
C1 N5 #6 N6 #7 H10 57 56 8 23 0 61.638 2.788 0.000 3.600 0.000
N1 C1 #1 N3 #4 N4 56 57 56 8 0 -179.040 0.002 0.000 6.000 0.000
N1 C1 #1 N3 #4 H5 56 57 56 36 0 16.355 0.460 0.000 4.688 0.107
N1 C1 #1 N5 #6 N6 56 57 56 8 0 1.944 0.007 0.000 6.000 0.000
N1 C1 #1 N5 #6 H8 56 57 56 36 0 -162.650 0.438 0.000 4.688 0.107
N2 N1 #2 C1 #1 N3 8 56 57 56 0 1.951 0.007 0.000 6.000 0.000
N2 N1 #2 C1 #1 N5 8 56 57 56 0 -179.037 0.002 0.000 6.000 0.000
N3 C1 #1 N1 #2 H2 56 57 56 36 0 -162.649 0.438 0.000 4.688 0.107
N3 C1 #1 N5 #6 N6 56 57 56 8 0 -179.044 0.002 0.000 6.000 0.000
N3 C1 #1 N5 #6 H8 56 57 56 36 0 16.362 0.461 0.000 4.688 0.107
N4 N3 #4 C1 #1 N5 8 56 57 56 0 1.949 0.007 0.000 6.000 0.000
N5 C1 #1 N1 #2 H2 56 57 56 36 0 16.362 0.461 0.000 4.688 0.107
N5 C1 #1 N3 #4 H5 56 57 56 36 0 -162.657 0.437 0.000 4.688 0.107
H2 N1 #2 N2 #3 H3 36 56 8 23 0 -133.756 1.878 0.000 3.600 0.000
H2 N1 #2 N2 #3 H4 36 56 8 23 0 -16.632 0.295 0.000 3.600 0.000
H5 N3 #4 N4 #5 H6 36 56 8 23 0 -16.623 0.295 0.000 3.600 0.000
H5 N3 #4 N4 #5 H7 36 56 8 23 0 -133.746 1.879 0.000 3.600 0.000
H8 N5 #6 N6 #7 H9 36 56 8 23 0 -16.635 0.295 0.000 3.600 0.000
H8 N5 #6 N6 #7 H10 36 56 8 23 0 -133.752 1.878 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 17.6064
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
163.081 5.751 13.703 -7.952 139.723 17.606
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #4 N2 #3 2.768 1.946 3.162 -1.215 33.180 3.872 0.069
N4 #5 N1 #2 3.666 -0.060 0.139 -0.198 25.161 3.872 0.069
N4 #5 N2 #3 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072
N5 #6 N2 #3 3.666 -0.060 0.139 -0.198 25.161 3.872 0.069
N5 #6 N4 #5 2.768 1.946 3.161 -1.215 33.179 3.872 0.069
N6 #7 N1 #2 2.768 1.946 3.161 -1.215 33.179 3.872 0.069
N6 #7 N2 #3 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072
N6 #7 N3 #4 3.666 -0.060 0.139 -0.198 25.162 3.872 0.069
N6 #7 N4 #5 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072
H2 #8 N3 #4 3.288 -0.034 0.020 -0.054 -23.561 3.146 0.036
H2 #8 N5 #6 2.596 0.118 0.369 -0.251 -29.715 3.146 0.036
H2 #8 N6 #7 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017
H3 #9 C1 #1 2.682 0.111 0.345 -0.234 39.382 3.252 0.033
H3 #9 N3 #4 2.750 0.017 0.190 -0.173 -29.956 3.146 0.036
H4 #10 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033
H4 #10 H2 #8 2.256 0.020 0.132 -0.113 17.500 2.614 0.022
H5 #11 N1 #2 2.597 0.118 0.369 -0.251 -29.714 3.146 0.036
H5 #11 N2 #3 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017
H5 #11 N5 #6 3.288 -0.034 0.020 -0.054 -23.560 3.146 0.036
H5 #11 H3 #9 2.381 -0.010 0.069 -0.079 22.131 2.614 0.022
H6 #12 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033
H6 #12 H5 #11 2.255 0.020 0.132 -0.113 17.500 2.614 0.022
H7 #13 C1 #1 2.682 0.111 0.345 -0.234 39.382 3.252 0.033
H7 #13 N5 #6 2.750 0.017 0.190 -0.173 -29.955 3.146 0.036
H8 #14 N1 #2 3.288 -0.034 0.020 -0.054 -23.561 3.146 0.036
H8 #14 N3 #4 2.596 0.118 0.369 -0.251 -29.715 3.146 0.036
H8 #14 N4 #5 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017
H8 #14 H7 #13 2.381 -0.010 0.069 -0.079 22.130 2.614 0.022
H9 #15 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033
H9 #15 H8 #14 2.255 0.020 0.132 -0.113 17.500 2.614 0.022
H10 #16 C1 #1 2.682 0.111 0.345 -0.234 39.381 3.252 0.033
H10 #16 N1 #2 2.750 0.017 0.190 -0.173 -29.954 3.146 0.036
H10 #16 H2 #8 2.381 -0.010 0.069 -0.079 22.130 2.614 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-6-,N-6--DIMETHYL-ADENINIUM PICRATE 981051411
New Structure Name/Conformational Index: DIXJEZ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 10
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYD C2 #2 CB N3 #3 NPD+ C4 #4 C5A
C5 #5 C5B C6 #6 CB N6 #7 NC=N N7 #8 N5B
C8 #9 C5A N9 #10 NPYL C10 #11 CR C11 #12 CR
H2 #13 HC H3 #14 HPD+ H8 #15 HC H9 #16 HPYL
H101 #17 HC H102 #18 HC H103 #19 HC H111 #20 HC
H112 #21 HC H113 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 38 C2 #2 37 N3 #3 58 C4 #4 63
C5 #5 64 C6 #6 37 N6 #7 40 N7 #8 66
C8 #9 63 N9 #10 39 C10 #11 1 C11 #12 1
H2 #13 5 H3 #14 36 H8 #15 5 H9 #16 23
H101 #17 5 H102 #18 5 H103 #19 5 H111 #20 5
H112 #21 5 H113 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 N3 #3 1.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.000
C8 #9 0.000 N9 #10 0.000 C10 #11 0.000 C11 #12 0.000
H2 #13 0.000 H3 #14 0.000 H8 #15 0.000 H9 #16 0.000
H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000
H112 #21 0.000 H113 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.620 C2 #2 0.521 N3 #3 -0.126 C4 #4 0.156
C5 #5 0.227 C6 #6 0.410 N6 #7 -0.838 N7 #8 -0.565
C8 #9 0.037 N9 #10 0.033 C10 #11 0.369 C11 #12 0.369
H2 #13 0.150 H3 #14 0.457 H8 #15 0.150 H9 #16 0.270
H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000
H112 #21 0.000 H113 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 25.43317
Bond Stretching 1.92955
Angle Bending 8.27405
Out-of-Plane Bending -0.26727
Stretch-Bend -0.21011
Bond Torsion
Rotatable Bonds 1.93396
Ring Bonds 0.04735
Total Torsion 1.98131
Nonbonded
vdW Repulsion 39.82666
vdW Attraction -19.88375
Net vdW 19.94291
Electrostatic -6.21728
RMS gradient = 3.92E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 38 37 0 1.345 1.333 0.012 0.056 5.737
N1 #1 C6 #6 38 37 0 1.376 1.333 0.043 0.692 5.737
C2 #2 N3 #3 37 58 0 1.329 1.326 0.003 0.006 7.432
C2 #2 H2 #13 37 5 0 1.086 1.084 0.002 0.002 5.306
N3 #3 C4 #4 58 63 0 1.351 1.346 0.005 0.012 6.794
N3 #3 H3 #14 58 36 0 1.016 1.019 -0.003 0.006 6.610
C4 #4 C5 #5 63 64 0 1.386 1.377 0.009 0.037 7.118
C4 #4 N9 #10 63 39 0 1.368 1.364 0.004 0.006 6.301
C5 #5 C6 #6 64 37 0 1.426 1.379 0.047 0.898 6.161
C5 #5 N7 #8 64 66 0 1.380 1.369 0.011 0.037 4.456
C6 #6 N6 #7 37 40 0 1.392 1.398 -0.006 0.018 6.168
N6 #7 C10 #11 40 1 0 1.459 1.446 0.013 0.059 4.922
N6 #7 C11 #12 40 1 0 1.460 1.446 0.014 0.066 4.922
N7 #8 C8 #9 66 63 0 1.314 1.313 0.001 0.000 8.326
C8 #9 N9 #10 63 39 0 1.369 1.364 0.005 0.012 6.301
C8 #9 H8 #15 63 5 0 1.085 1.080 0.005 0.009 5.531
N9 #10 H9 #16 39 23 0 1.012 1.012 0.000 0.000 7.112
C10 #11 H101 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C10 #11 H102 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #11 H103 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #12 H111 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #12 H112 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #12 H113 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.9296
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 120.772 115.406 5.366 0.659 1.085
N1 C2 #2 N3 38 37 58 0 125.426 128.362 -2.936 0.189 0.979
N1 C2 #2 H2 38 37 5 0 117.164 115.588 1.576 0.037 0.693
N3 C2 #2 H2 58 37 5 0 117.410 113.316 4.094 0.249 0.699
C2 N3 #3 C4 37 58 63 0 115.394 116.989 -1.595 0.061 1.087
C2 N3 #3 H3 37 58 36 0 121.199 118.713 2.486 0.087 0.650
C4 N3 #3 H3 63 58 36 0 123.407 118.000 5.407 0.401 0.650
N3 C4 #4 C5 58 63 64 0 123.877 122.522 1.355 0.038 0.965
N3 C4 #4 N9 58 63 39 0 129.588 123.231 6.357 0.882 1.042
C5 C4 #4 N9 64 63 39 0 106.535 107.255 -0.720 0.009 0.813
C4 C5 #5 C6 63 64 37 0 118.442 117.966 0.476 0.004 0.906
C4 C5 #5 N7 63 64 66 0 108.750 111.621 -2.871 0.191 1.038
C6 C5 #5 N7 37 64 66 0 132.809 130.337 2.472 0.111 0.845
N1 C6 #6 C5 38 37 64 0 116.085 116.605 -0.520 0.006 1.070
N1 C6 #6 N6 38 37 40 0 118.453 123.755 -5.302 0.654 1.024
C5 C6 #6 N6 64 37 40 0 125.437 123.541 1.896 0.072 0.931
C6 N6 #7 C10 37 40 1 0 116.456 107.349 9.107 1.422 0.835
C6 N6 #7 C11 37 40 1 0 118.495 107.349 11.146 2.097 0.835
C10 N6 #7 C11 1 40 1 0 116.561 113.703 2.858 0.187 1.064
C5 N7 #8 C8 64 66 63 0 106.398 103.779 2.619 0.178 1.206
N7 C8 #9 N9 66 63 39 0 111.538 110.865 0.673 0.010 1.012
N7 C8 #9 H8 66 63 5 0 125.714 125.134 0.580 0.005 0.643
N9 C8 #9 H8 39 63 5 0 122.749 121.127 1.622 0.035 0.617
C4 N9 #10 C8 63 39 63 0 106.779 109.599 -2.820 0.205 1.152
C4 N9 #10 H9 63 39 23 0 128.553 127.770 0.783 0.007 0.551
C8 N9 #10 H9 63 39 23 0 124.668 127.770 -3.102 0.119 0.551
N6 C10 #11 H101 40 1 5 0 110.921 109.870 1.051 0.017 0.719
N6 C10 #11 H102 40 1 5 0 110.767 109.870 0.897 0.013 0.719
N6 C10 #11 H103 40 1 5 0 111.577 109.870 1.707 0.045 0.719
H101 C10 #11 H102 5 1 5 0 107.911 108.836 -0.925 0.010 0.516
H101 C10 #11 H103 5 1 5 0 109.171 108.836 0.335 0.001 0.516
H102 C10 #11 H103 5 1 5 0 106.322 108.836 -2.514 0.073 0.516
N6 C11 #12 H111 40 1 5 0 111.308 109.870 1.438 0.032 0.719
N6 C11 #12 H112 40 1 5 0 111.147 109.870 1.277 0.025 0.719
N6 C11 #12 H113 40 1 5 0 110.773 109.870 0.903 0.013 0.719
H111 C11 #12 H112 5 1 5 0 109.914 108.836 1.078 0.013 0.516
H111 C11 #12 H113 5 1 5 0 107.509 108.836 -1.327 0.020 0.516
H112 C11 #12 H113 5 1 5 0 105.993 108.836 -2.843 0.093 0.516
TOTAL ANGLE STRAIN ENERGY = 8.2740
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 120.772 5.366 0.012 -0.055 -0.342
C6 N1 #1 C2 37 38 37 0 120.772 5.366 0.043 -0.197 -0.342
N1 C2 #2 N3 38 37 58 0 125.426 -2.936 0.012 -0.026 0.300
N3 C2 #2 N1 58 37 38 0 125.426 -2.936 0.003 -0.007 0.300
N1 C2 #2 H2 38 37 5 0 117.164 1.576 0.012 0.018 0.389
H2 C2 #2 N1 5 37 38 0 117.164 1.576 0.002 0.002 0.267
N3 C2 #2 H2 58 37 5 0 117.410 4.094 0.003 0.010 0.300
H2 C2 #2 N3 5 37 58 0 117.410 4.094 0.002 0.002 0.100
C2 N3 #3 C4 37 58 63 0 115.394 -1.595 0.003 -0.004 0.300
C4 N3 #3 C2 63 58 37 0 115.394 -1.595 0.005 -0.006 0.300
C2 N3 #3 H3 37 58 36 0 121.199 2.486 0.003 0.006 0.300
H3 N3 #3 C2 36 58 37 0 121.199 2.486 -0.003 -0.002 0.100
C4 N3 #3 H3 63 58 36 0 123.407 5.407 0.005 0.020 0.300
H3 N3 #3 C4 36 58 63 0 123.407 5.407 -0.003 -0.005 0.100
N3 C4 #4 C5 58 63 64 0 123.877 1.355 0.005 0.005 0.300
C5 C4 #4 N3 64 63 58 0 123.877 1.355 0.009 0.009 0.300
N3 C4 #4 N9 58 63 39 0 129.588 6.357 0.005 0.023 0.300
N9 C4 #4 N3 39 63 58 0 129.588 6.357 0.004 0.018 0.300
C5 C4 #4 N9 64 63 39 0 106.535 -0.720 0.009 -0.006 0.409
N9 C4 #4 C5 39 63 64 0 106.535 -0.720 0.004 -0.003 0.422
C4 C5 #5 C6 63 64 37 0 118.442 0.476 0.009 0.003 0.299
C6 C5 #5 C4 37 64 63 0 118.442 0.476 0.047 0.003 0.059
C4 C5 #5 N7 63 64 66 0 108.750 -2.871 0.009 -0.011 0.171
N7 C5 #5 C4 66 64 63 0 108.750 -2.871 0.011 -0.006 0.078
C6 C5 #5 N7 37 64 66 0 132.809 2.472 0.047 0.088 0.300
N7 C5 #5 C6 66 64 37 0 132.809 2.472 0.011 0.020 0.300
N1 C6 #6 C5 38 37 64 0 116.085 -0.520 0.043 -0.017 0.300
C5 C6 #6 N1 64 37 38 0 116.085 -0.520 0.047 -0.018 0.300
N1 C6 #6 N6 38 37 40 0 118.453 -5.302 0.043 -0.171 0.300
N6 C6 #6 N1 40 37 38 0 118.453 -5.302 -0.006 0.025 0.300
C5 C6 #6 N6 64 37 40 0 125.437 1.896 0.047 0.067 0.300
N6 C6 #6 C5 40 37 64 0 125.437 1.896 -0.006 -0.009 0.300
C6 N6 #7 C10 37 40 1 0 116.456 9.107 -0.006 -0.086 0.590
C10 N6 #7 C6 1 40 37 0 116.456 9.107 0.013 0.046 0.153
C6 N6 #7 C11 37 40 1 0 118.495 11.146 -0.006 -0.105 0.590
C11 N6 #7 C6 1 40 37 0 118.495 11.146 0.014 0.059 0.153
C10 N6 #7 C11 1 40 1 0 116.561 2.858 0.013 0.028 0.300
C11 N6 #7 C10 1 40 1 0 116.561 2.858 0.014 0.030 0.300
C5 N7 #8 C8 64 66 63 0 106.398 2.619 0.011 -0.012 -0.173
C8 N7 #8 C5 63 66 64 0 106.398 2.619 0.001 0.001 0.213
N7 C8 #9 N9 66 63 39 0 111.538 0.673 0.001 0.001 0.525
N9 C8 #9 N7 39 63 66 0 111.538 0.673 0.005 0.004 0.436
N7 C8 #9 H8 66 63 5 0 125.714 0.580 0.001 0.001 0.464
H8 C8 #9 N7 5 63 66 0 125.714 0.580 0.005 0.001 0.110
N9 C8 #9 H8 39 63 5 0 122.749 1.622 0.005 0.014 0.654
H8 C8 #9 N9 5 63 39 0 122.749 1.622 0.005 0.000 0.009
C4 N9 #10 C8 63 39 63 0 106.779 -2.820 0.004 -0.012 0.469
C8 N9 #10 C4 63 39 63 0 106.779 -2.820 0.005 -0.017 0.469
C4 N9 #10 H9 63 39 23 0 128.553 0.783 0.004 0.003 0.422
H9 N9 #10 C4 23 39 63 0 128.553 0.783 0.000 0.000 -0.131
C8 N9 #10 H9 63 39 23 0 124.668 -3.102 0.005 -0.017 0.422
H9 N9 #10 C8 23 39 63 0 124.668 -3.102 0.000 0.000 -0.131
N6 C10 #11 H101 40 1 5 0 110.921 1.051 0.013 0.012 0.335
H101 C10 #11 N6 5 1 40 0 110.921 1.051 0.003 0.000 0.023
N6 C10 #11 H102 40 1 5 0 110.767 0.897 0.013 0.010 0.335
H102 C10 #11 N6 5 1 40 0 110.767 0.897 0.003 0.000 0.023
N6 C10 #11 H103 40 1 5 0 111.577 1.707 0.013 0.019 0.335
H103 C10 #11 N6 5 1 40 0 111.577 1.707 0.003 0.000 0.023
H101 C10 #11 H102 5 1 5 0 107.911 -0.925 0.003 -0.001 0.115
H102 C10 #11 H101 5 1 5 0 107.911 -0.925 0.003 -0.001 0.115
H101 C10 #11 H103 5 1 5 0 109.171 0.335 0.003 0.000 0.115
H103 C10 #11 H101 5 1 5 0 109.171 0.335 0.003 0.000 0.115
H102 C10 #11 H103 5 1 5 0 106.322 -2.514 0.003 -0.002 0.115
H103 C10 #11 H102 5 1 5 0 106.322 -2.514 0.003 -0.002 0.115
N6 C11 #12 H111 40 1 5 0 111.308 1.438 0.014 0.017 0.335
H111 C11 #12 N6 5 1 40 0 111.308 1.438 0.002 0.000 0.023
N6 C11 #12 H112 40 1 5 0 111.147 1.277 0.014 0.015 0.335
H112 C11 #12 N6 5 1 40 0 111.147 1.277 0.002 0.000 0.023
N6 C11 #12 H113 40 1 5 0 110.773 0.903 0.014 0.010 0.335
H113 C11 #12 N6 5 1 40 0 110.773 0.903 0.003 0.000 0.023
H111 C11 #12 H112 5 1 5 0 109.914 1.078 0.002 0.001 0.115
H112 C11 #12 H111 5 1 5 0 109.914 1.078 0.002 0.001 0.115
H111 C11 #12 H113 5 1 5 0 107.509 -1.327 0.002 -0.001 0.115
H113 C11 #12 H111 5 1 5 0 107.509 -1.327 0.003 -0.001 0.115
H112 C11 #12 H113 5 1 5 0 105.993 -2.843 0.002 -0.001 0.115
H113 C11 #12 H112 5 1 5 0 105.993 -2.843 0.003 -0.003 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2101
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 N3 H2 #13 38 37 58 5 -0.075 0.000 0.035
N1 C2 H2 N3 #3 38 37 5 58 0.069 0.000 0.035
N3 C2 H2 N1 #1 58 37 5 38 -0.069 0.000 0.035
C2 N3 C4 H3 #14 37 58 63 36 0.000 0.000 0.025
C2 N3 H3 C4 #4 37 58 36 63 0.000 0.000 0.025
C4 N3 H3 C2 #2 63 58 36 37 0.000 0.000 0.025
N3 C4 C5 N9 #10 58 63 64 39 -0.166 0.000 0.050
N3 C4 N9 C5 #5 58 63 39 64 0.179 0.000 0.050
C5 C4 N9 N3 #3 64 63 39 58 -0.144 0.000 0.050
C4 C5 C6 N7 #8 63 64 37 66 0.083 0.000 0.040
C4 C5 N7 C6 #6 63 64 66 37 -0.077 0.000 0.040
C6 C5 N7 C4 #4 37 64 66 63 0.099 0.000 0.040
N1 C6 C5 N6 #7 38 37 64 40 1.525 0.002 0.035
N1 C6 N6 C5 #5 38 37 40 64 -1.558 0.002 0.035
C5 C6 N6 N1 #1 64 37 40 38 1.681 0.002 0.035
C6 N6 C10 C11 #12 37 40 1 1 28.618 -0.090 -0.005
C6 N6 C11 C10 #11 37 40 1 1 -29.204 -0.093 -0.005
C10 N6 C11 C6 #6 1 40 1 37 28.647 -0.090 -0.005
N7 C8 N9 H8 #15 66 63 39 5 0.000 0.000 0.068
N7 C8 H8 N9 #10 66 63 5 39 0.000 0.000 0.068
N9 C8 H8 N7 #8 39 63 5 66 0.000 0.000 0.068
C4 N9 C8 H9 #16 63 39 63 23 0.000 0.000 -0.014
C4 N9 H9 C8 #9 63 39 23 63 0.061 0.000 -0.014
C8 N9 H9 C4 #4 63 39 23 63 -0.058 0.000 -0.014
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2673
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 38 37 58 63 0 -0.153 0.000 0.000 6.000 0.000
N1 C2 #2 N3 #3 H3 38 37 58 36 0 179.810 0.000 0.000 6.000 0.000
N1 C6 #6 C5 #5 C4 38 37 64 63 0 -0.625 0.001 0.000 7.000 0.000
N1 C6 #6 C5 #5 N7 38 37 64 66 0 179.261 0.001 0.000 7.000 0.000
N1 C6 #6 N6 #7 C10 38 37 40 1 0 -19.467 0.444 0.000 4.000 0.000
N1 C6 #6 N6 #7 C11 38 37 40 1 0 -166.443 0.220 0.000 4.000 0.000
C2 N1 #1 C6 #6 C5 37 38 37 64 0 0.785 0.001 0.000 7.000 0.000
C2 N1 #1 C6 #6 N6 37 38 37 40 0 -177.480 0.014 0.000 7.000 0.000
C2 N3 #3 C4 #4 C5 37 58 63 64 0 0.307 0.000 0.000 6.000 0.000
C2 N3 #3 C4 #4 N9 37 58 63 39 0 -179.908 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 C6 58 37 38 37 0 -0.417 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 C6 58 63 64 37 0 0.089 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 N7 58 63 64 66 0 -179.824 0.000 0.000 7.000 0.000
N3 C4 #4 N9 #10 C8 58 63 39 63 0 179.960 0.000 0.000 4.000 0.000
N3 C4 #4 N9 #10 H9 58 63 39 23 0 -0.103 0.000 0.000 4.000 0.000
C4 N3 #3 C2 #2 H2 63 58 37 5 0 179.931 0.000 0.000 6.000 0.000
C4 C5 #5 C6 #6 N6 63 64 37 40 0 177.503 0.013 0.000 7.000 0.000
C4 C5 #5 N7 #8 C8 63 64 66 63 0 -0.337 0.000 0.000 7.000 0.000
C4 N9 #10 C8 #9 N7 63 39 63 66 0 0.020 0.000 0.000 4.000 0.000
C4 N9 #10 C8 #9 H8 63 39 63 5 0 179.998 0.000 0.000 4.000 0.000
C5 C4 #4 N3 #3 H3 64 63 58 36 0 -179.655 0.000 0.000 6.000 0.000
C5 C4 #4 N9 #10 C8 64 63 39 63 0 -0.227 0.000 0.000 4.000 0.000
C5 C4 #4 N9 #10 H9 64 63 39 23 0 179.710 0.000 0.000 4.000 0.000
C5 C6 #6 N6 #7 C10 64 37 40 1 0 162.445 0.364 0.000 4.000 0.000
C5 C6 #6 N6 #7 C11 64 37 40 1 0 15.469 0.285 0.000 4.000 0.000
C5 N7 #8 C8 #9 N9 64 66 63 39 0 0.196 0.000 0.000 7.000 0.000
C5 N7 #8 C8 #9 H8 64 66 63 5 0 -179.781 0.000 0.000 7.000 0.000
C6 N1 #1 C2 #2 H2 37 38 37 5 0 179.499 0.001 0.000 7.000 0.000
C6 C5 #5 C4 #4 N9 37 64 63 39 0 -179.738 0.000 0.000 7.000 0.000
C6 C5 #5 N7 #8 C8 37 64 66 63 0 179.768 0.000 0.000 7.000 0.000
C6 N6 #7 C10 #11 H101 37 40 1 5 0 -65.583 0.007 0.000 0.000 0.329
C6 N6 #7 C10 #11 H102 37 40 1 5 0 174.610 0.007 0.000 0.000 0.329
C6 N6 #7 C10 #11 H103 37 40 1 5 0 56.370 0.003 0.000 0.000 0.329
C6 N6 #7 C11 #12 H111 37 40 1 5 0 58.635 0.000 0.000 0.000 0.329
C6 N6 #7 C11 #12 H112 37 40 1 5 0 -64.245 0.004 0.000 0.000 0.329
C6 N6 #7 C11 #12 H113 37 40 1 5 0 178.194 0.001 0.000 0.000 0.329
N6 C6 #6 C5 #5 N7 40 37 64 66 0 -2.610 0.015 0.000 7.000 0.000
N7 C5 #5 C4 #4 N9 66 64 63 39 0 0.350 0.000 0.000 7.000 0.000
N7 C8 #9 N9 #10 H9 66 63 39 23 0 -179.920 0.000 0.000 4.000 0.000
N9 C4 #4 N3 #3 H3 39 63 58 36 0 0.129 0.000 0.000 6.000 0.000
C10 N6 #7 C11 #12 H111 1 40 1 5 0 -88.307 0.114 0.000 0.000 0.250
C10 N6 #7 C11 #12 H112 1 40 1 5 0 148.813 0.133 0.000 0.000 0.250
C10 N6 #7 C11 #12 H113 1 40 1 5 0 31.252 0.117 0.000 0.000 0.250
C11 N6 #7 C10 #11 H101 1 40 1 5 0 82.040 0.074 0.000 0.000 0.250
C11 N6 #7 C10 #11 H102 1 40 1 5 0 -37.766 0.076 0.000 0.000 0.250
C11 N6 #7 C10 #11 H103 1 40 1 5 0 -156.006 0.086 0.000 0.000 0.250
H2 C2 #2 N3 #3 H3 5 37 58 36 0 -0.105 0.000 0.000 6.000 0.000
H8 C8 #9 N9 #10 H9 5 63 39 23 0 0.058 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.9813
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
15.660 19.943 39.827 -19.884 -6.217 1.934
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.691 3.444 5.114 -1.670 -8.811 3.995 0.065
C5 #5 C2 #2 2.694 5.587 7.924 -2.337 10.745 4.193 0.068
C6 #6 N3 #3 2.821 1.954 3.132 -1.178 -4.481 3.975 0.064
N6 #7 C2 #2 3.618 -0.005 0.280 -0.285 -29.649 4.055 0.068
N6 #7 N3 #3 4.209 -0.053 0.018 -0.072 8.234 3.791 0.071
N6 #7 C4 #4 3.728 -0.040 0.195 -0.235 -8.641 4.055 0.068
N7 #8 N1 #1 3.724 -0.071 0.062 -0.133 23.131 3.680 0.072
N7 #8 C2 #2 4.046 -0.061 0.047 -0.108 -23.876 3.955 0.063
N7 #8 N3 #3 3.545 -0.070 0.105 -0.175 4.935 3.650 0.072
N7 #8 N6 #7 3.173 0.141 0.570 -0.429 36.610 3.767 0.070
C8 #9 N1 #1 4.467 -0.048 0.015 -0.063 -1.664 3.995 0.065
C8 #9 C2 #2 4.406 -0.062 0.036 -0.098 1.417 4.193 0.068
C8 #9 N3 #3 3.524 0.005 0.287 -0.282 -0.321 3.975 0.064
C8 #9 C6 #6 3.566 0.104 0.492 -0.389 1.031 4.193 0.068
C8 #9 N6 #7 4.404 -0.056 0.023 -0.079 -2.281 4.055 0.068
N9 #10 N1 #1 4.040 -0.066 0.040 -0.106 -1.671 3.869 0.071
N9 #10 C2 #2 3.589 0.027 0.352 -0.325 1.184 4.095 0.069
N9 #10 C6 #6 3.550 0.051 0.401 -0.349 0.942 4.095 0.069
C10 #11 N1 #1 2.732 2.051 3.300 -1.248 -20.486 3.843 0.069
C10 #11 C2 #2 4.069 -0.067 0.068 -0.134 15.503 4.075 0.067
C10 #11 C5 #5 3.766 -0.043 0.179 -0.223 5.474 4.075 0.067
C11 #12 N1 #1 3.695 -0.065 0.113 -0.178 -15.219 3.843 0.069
C11 #12 C4 #4 4.314 -0.060 0.032 -0.092 4.392 4.075 0.067
C11 #12 C5 #5 2.936 1.702 2.809 -1.108 6.995 4.075 0.067
C11 #12 N7 #8 2.942 0.660 1.362 -0.701 -23.155 3.795 0.067
C11 #12 C8 #9 4.253 -0.062 0.038 -0.101 1.040 4.075 0.067
H2 #13 C4 #4 3.252 0.029 0.163 -0.134 1.770 3.793 0.025
H2 #13 C5 #5 3.780 -0.025 0.026 -0.050 2.955 3.793 0.025
H2 #13 C6 #6 3.330 0.008 0.123 -0.115 4.531 3.793 0.025
H3 #14 C5 #5 3.345 -0.031 0.039 -0.070 7.617 3.403 0.031
H3 #14 N9 #10 2.789 0.062 0.264 -0.203 1.331 3.299 0.034
H3 #14 H2 #13 2.357 0.040 0.167 -0.127 7.092 2.792 0.021
H8 #15 C4 #4 3.235 0.035 0.173 -0.138 1.779 3.793 0.025
H8 #15 C5 #5 3.212 0.043 0.187 -0.145 2.602 3.793 0.025
H9 #16 N3 #3 2.870 -0.017 0.114 -0.131 -2.902 3.146 0.036
H9 #16 C5 #5 3.196 -0.025 0.069 -0.094 4.706 3.403 0.031
H9 #16 H8 #15 2.533 -0.008 0.071 -0.080 3.905 2.792 0.021
H101 #17 N1 #1 2.914 0.060 0.251 -0.191 0.000 3.450 0.032
H101 #17 C5 #5 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025
H101 #17 C6 #6 2.766 0.546 0.925 -0.379 0.000 3.793 0.025
H101 #17 C11 #12 2.941 0.113 0.321 -0.209 0.000 3.599 0.028
H102 #18 C6 #6 3.351 0.004 0.114 -0.110 0.000 3.793 0.025
H102 #18 C11 #12 2.625 0.621 1.053 -0.432 0.000 3.599 0.028
H103 #19 N1 #1 2.535 0.644 1.113 -0.469 0.000 3.450 0.032
H103 #19 C2 #2 3.807 -0.025 0.023 -0.048 0.000 3.793 0.025
H103 #19 C6 #6 2.710 0.692 1.123 -0.431 0.000 3.793 0.025
H103 #19 C11 #12 3.391 -0.023 0.059 -0.083 0.000 3.599 0.028
H111 #20 C5 #5 2.990 0.186 0.416 -0.230 0.000 3.793 0.025
H111 #20 C6 #6 2.756 0.568 0.955 -0.387 0.000 3.793 0.025
H111 #20 N7 #8 2.846 0.062 0.263 -0.201 0.000 3.368 0.034
H111 #20 C8 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025
H111 #20 C10 #11 2.995 0.077 0.262 -0.185 0.000 3.599 0.028
H111 #20 H101 #17 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H112 #21 C5 #5 2.873 0.335 0.632 -0.297 0.000 3.793 0.025
H112 #21 C6 #6 2.792 0.485 0.842 -0.357 0.000 3.793 0.025
H112 #21 N7 #8 2.521 0.535 0.972 -0.437 0.000 3.368 0.034
H112 #21 C8 #9 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025
H112 #21 C10 #11 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H113 #22 C5 #5 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025
H113 #22 C6 #6 3.371 0.000 0.106 -0.106 0.000 3.793 0.025
H113 #22 C10 #11 2.593 0.719 1.187 -0.468 0.000 3.599 0.028
H113 #22 H101 #17 3.098 -0.020 0.013 -0.033 0.000 2.970 0.022
H113 #22 H102 #18 2.260 0.276 0.529 -0.253 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-FORMYL-PHENOXYACETIC ACID 981051411
New Structure Name/Conformational Index: DIYDIY
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB O7 #7 OC=C C8 #8 CR
C9 #9 COO O10 #10 O=CO O11 #11 OC=O C21 #12 C=OR
O21 #13 O=CR H3 #14 HC H4 #15 HC H5 #16 HC
H6 #17 HC H81 #18 HC H82 #19 HC H21 #20 HC
H11 #21 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 O7 #7 6 C8 #8 1
C9 #9 3 O10 #10 7 O11 #11 6 C21 #12 3
O21 #13 7 H3 #14 5 H4 #15 5 H5 #16 5
H6 #17 5 H81 #18 5 H82 #19 5 H21 #20 5
H11 #21 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000
C9 #9 0.000 O10 #10 0.000 O11 #11 0.000 C21 #12 0.000
O21 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H81 #18 0.000 H82 #19 0.000 H21 #20 0.000
H11 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.083 C2 #2 0.086 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 O7 #7 -0.363 C8 #8 0.341
C9 #9 0.659 O10 #10 -0.570 O11 #11 -0.650 C21 #12 0.424
O21 #13 -0.570 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H6 #17 0.150 H81 #18 0.000 H82 #19 0.000 H21 #20 0.060
H11 #21 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.18621
Bond Stretching 1.85971
Angle Bending 9.77462
Out-of-Plane Bending 0.00000
Stretch-Bend 0.31519
Bond Torsion
Rotatable Bonds -1.04462
Ring Bonds 0.00000
Total Torsion -1.04462
Nonbonded
vdW Repulsion 43.03652
vdW Attraction -20.06485
Net vdW 22.97167
Electrostatic 8.30965
RMS gradient = 3.82E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.405 1.374 0.031 0.359 5.573
C1 #1 C6 #6 37 37 0 1.400 1.374 0.026 0.255 5.573
C1 #1 O7 #7 37 6 0 1.369 1.376 -0.007 0.022 5.614
C2 #2 C3 #3 37 37 0 1.402 1.374 0.028 0.292 5.573
C2 #2 C21 #12 37 3 1 1.480 1.457 0.023 0.169 4.488
C3 #3 C4 #4 37 37 0 1.393 1.374 0.019 0.135 5.573
C3 #3 H3 #14 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #4 C5 #5 37 37 0 1.392 1.374 0.018 0.131 5.573
C4 #4 H4 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.249 5.573
C5 #5 H5 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #6 H6 #17 37 5 0 1.085 1.084 0.001 0.001 5.306
O7 #7 C8 #8 6 1 0 1.424 1.418 0.006 0.012 5.047
C8 #8 C9 #9 1 3 0 1.517 1.492 0.025 0.179 4.190
C8 #8 H81 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #8 H82 #19 1 5 0 1.096 1.093 0.003 0.002 4.766
C9 #9 O10 #10 3 7 0 1.220 1.222 -0.002 0.006 12.950
C9 #9 O11 #11 3 6 0 1.352 1.355 -0.003 0.005 5.801
O11 #11 H11 #21 6 24 0 0.982 0.981 0.001 0.000 7.403
C21 #12 O21 #13 3 7 0 1.227 1.222 0.005 0.021 12.950
C21 #12 H21 #20 3 5 0 1.102 1.101 0.001 0.001 4.650
TOTAL BOND STRAIN ENERGY = 1.8597
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.642 119.977 -1.335 0.026 0.669
C2 C1 #1 O7 37 37 6 0 116.844 116.495 0.349 0.003 0.968
C6 C1 #1 O7 37 37 6 0 124.514 116.495 8.019 1.288 0.968
C1 C2 #2 C3 37 37 37 0 120.667 119.977 0.690 0.007 0.669
C1 C2 #2 C21 37 37 3 1 120.715 114.475 6.240 0.652 0.798
C3 C2 #2 C21 37 37 3 1 118.617 114.475 4.142 0.292 0.798
C2 C3 #3 C4 37 37 37 0 120.037 119.977 0.060 0.000 0.669
C2 C3 #3 H3 37 37 5 0 120.259 120.571 -0.312 0.001 0.563
C4 C3 #3 H3 37 37 5 0 119.704 120.571 -0.867 0.009 0.563
C3 C4 #4 C5 37 37 37 0 119.716 119.977 -0.261 0.001 0.669
C3 C4 #4 H4 37 37 5 0 120.004 120.571 -0.567 0.004 0.563
C5 C4 #4 H4 37 37 5 0 120.279 120.571 -0.292 0.001 0.563
C4 C5 #5 C6 37 37 37 0 120.395 119.977 0.418 0.003 0.669
C4 C5 #5 H5 37 37 5 0 119.730 120.571 -0.841 0.009 0.563
C6 C5 #5 H5 37 37 5 0 119.875 120.571 -0.696 0.006 0.563
C1 C6 #6 C5 37 37 37 0 120.542 119.977 0.565 0.005 0.669
C1 C6 #6 H6 37 37 5 0 122.101 120.571 1.530 0.029 0.563
C5 C6 #6 H6 37 37 5 0 117.357 120.571 -3.214 0.130 0.563
C1 O7 #7 C8 37 6 1 0 117.946 102.846 15.100 4.807 1.075
O7 C8 #8 C9 6 1 3 0 109.744 104.112 5.632 0.353 0.528
O7 C8 #8 H81 6 1 5 0 110.068 108.577 1.491 0.038 0.781
O7 C8 #8 H82 6 1 5 0 110.072 108.577 1.495 0.038 0.781
C9 C8 #8 H81 3 1 5 0 107.541 108.385 -0.844 0.010 0.650
C9 C8 #8 H82 3 1 5 0 107.540 108.385 -0.845 0.010 0.650
H81 C8 #8 H82 5 1 5 0 111.796 108.836 2.960 0.097 0.516
C8 C9 #9 O10 1 3 7 0 127.937 124.410 3.527 0.250 0.938
C8 C9 #9 O11 1 3 6 0 112.021 109.716 2.305 0.119 1.043
O10 C9 #9 O11 7 3 6 0 120.042 124.425 -4.383 0.501 1.155
C9 O11 #11 H11 3 6 24 0 103.724 111.948 -8.224 0.914 0.583
C2 C21 #12 O21 37 3 7 1 121.792 119.968 1.824 0.053 0.734
C2 C21 #12 H21 37 3 5 1 117.443 116.400 1.043 0.013 0.564
O21 C21 #12 H21 7 3 5 0 120.765 123.439 -2.674 0.107 0.670
TOTAL ANGLE STRAIN ENERGY = 9.7746
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.642 -1.335 0.031 0.043 -0.411
C6 C1 #1 C2 37 37 37 0 118.642 -1.335 0.026 0.036 -0.411
C2 C1 #1 O7 37 37 6 0 116.844 0.349 0.031 0.009 0.339
O7 C1 #1 C2 6 37 37 0 116.844 0.349 -0.007 -0.005 0.830
C6 C1 #1 O7 37 37 6 0 124.514 8.019 0.026 0.177 0.339
O7 C1 #1 C6 6 37 37 0 124.514 8.019 -0.007 -0.122 0.830
C1 C2 #2 C3 37 37 37 0 120.667 0.690 0.031 -0.022 -0.411
C3 C2 #2 C1 37 37 37 0 120.667 0.690 0.028 -0.020 -0.411
C1 C2 #2 C21 37 37 3 1 120.715 6.240 0.031 0.105 0.217
C21 C2 #2 C1 3 37 37 1 120.715 6.240 0.023 0.066 0.179
C3 C2 #2 C21 37 37 3 1 118.617 4.142 0.028 0.063 0.217
C21 C2 #2 C3 3 37 37 1 118.617 4.142 0.023 0.044 0.179
C2 C3 #3 C4 37 37 37 0 120.037 0.060 0.028 -0.002 -0.411
C4 C3 #3 C2 37 37 37 0 120.037 0.060 0.019 -0.001 -0.411
C2 C3 #3 H3 37 37 5 0 120.259 -0.312 0.028 -0.005 0.250
H3 C3 #3 C2 5 37 37 0 120.259 -0.312 0.005 -0.001 0.279
C4 C3 #3 H3 37 37 5 0 119.704 -0.867 0.019 -0.010 0.250
H3 C3 #3 C4 5 37 37 0 119.704 -0.867 0.005 -0.003 0.279
C3 C4 #4 C5 37 37 37 0 119.716 -0.261 0.019 0.005 -0.411
C5 C4 #4 C3 37 37 37 0 119.716 -0.261 0.018 0.005 -0.411
C3 C4 #4 H4 37 37 5 0 120.004 -0.567 0.019 -0.007 0.250
H4 C4 #4 C3 5 37 37 0 120.004 -0.567 0.003 -0.001 0.279
C5 C4 #4 H4 37 37 5 0 120.279 -0.292 0.018 -0.003 0.250
H4 C4 #4 C5 5 37 37 0 120.279 -0.292 0.003 -0.001 0.279
C4 C5 #5 C6 37 37 37 0 120.395 0.418 0.018 -0.008 -0.411
C6 C5 #5 C4 37 37 37 0 120.395 0.418 0.026 -0.011 -0.411
C4 C5 #5 H5 37 37 5 0 119.730 -0.841 0.018 -0.010 0.250
H5 C5 #5 C4 5 37 37 0 119.730 -0.841 0.004 -0.002 0.279
C6 C5 #5 H5 37 37 5 0 119.875 -0.696 0.026 -0.011 0.250
H5 C5 #5 C6 5 37 37 0 119.875 -0.696 0.004 -0.002 0.279
C1 C6 #6 C5 37 37 37 0 120.542 0.565 0.026 -0.015 -0.411
C5 C6 #6 C1 37 37 37 0 120.542 0.565 0.026 -0.015 -0.411
C1 C6 #6 H6 37 37 5 0 122.101 1.530 0.026 0.025 0.250
H6 C6 #6 C1 5 37 37 0 122.101 1.530 0.001 0.002 0.279
C5 C6 #6 H6 37 37 5 0 117.357 -3.214 0.026 -0.052 0.250
H6 C6 #6 C5 5 37 37 0 117.357 -3.214 0.001 -0.003 0.279
C1 O7 #7 C8 37 6 1 0 117.946 15.100 -0.007 -0.104 0.375
C8 O7 #7 C1 1 6 37 0 117.946 15.100 0.006 0.036 0.163
O7 C8 #8 C9 6 1 3 0 109.744 5.632 0.006 0.037 0.456
C9 C8 #8 O7 3 1 6 0 109.744 5.632 0.025 -0.013 -0.036
O7 C8 #8 H81 6 1 5 0 110.068 1.491 0.006 0.009 0.436
H81 C8 #8 O7 5 1 6 0 110.068 1.491 0.003 0.000 0.013
O7 C8 #8 H82 6 1 5 0 110.072 1.495 0.006 0.009 0.436
H82 C8 #8 O7 5 1 6 0 110.072 1.495 0.003 0.000 0.013
C9 C8 #8 H81 3 1 5 0 107.541 -0.844 0.025 -0.008 0.157
H81 C8 #8 C9 5 1 3 0 107.541 -0.844 0.003 -0.001 0.115
C9 C8 #8 H82 3 1 5 0 107.540 -0.845 0.025 -0.008 0.157
H82 C8 #8 C9 5 1 3 0 107.540 -0.845 0.003 -0.001 0.115
H81 C8 #8 H82 5 1 5 0 111.796 2.960 0.003 0.002 0.115
H82 C8 #8 H81 5 1 5 0 111.796 2.960 0.003 0.002 0.115
C8 C9 #9 O10 1 3 7 0 127.937 3.527 0.025 0.034 0.154
O10 C9 #9 C8 7 3 1 0 127.937 3.527 -0.002 -0.018 0.856
C8 C9 #9 O11 1 3 6 0 112.021 2.305 0.025 0.049 0.338
O11 C9 #9 C8 6 3 1 0 112.021 2.305 -0.003 -0.015 0.732
O10 C9 #9 O11 7 3 6 0 120.042 -4.383 -0.002 0.015 0.578
O11 C9 #9 O10 6 3 7 0 120.042 -4.383 -0.003 0.019 0.494
C9 O11 #11 H11 3 6 24 0 103.724 -8.224 -0.003 0.015 0.215
H11 O11 #11 C9 24 6 3 0 103.724 -8.224 0.001 -0.001 0.064
C2 C21 #12 O21 37 3 7 2 121.792 1.824 0.023 0.001 0.007
O21 C21 #12 C2 7 3 37 2 121.792 1.824 0.005 0.016 0.707
C2 C21 #12 H21 37 3 5 2 117.443 1.043 0.023 0.018 0.300
H21 C21 #12 C2 5 3 37 2 117.443 1.043 0.001 0.000 0.100
O21 C21 #12 H21 7 3 5 0 120.765 -2.674 0.005 -0.026 0.805
H21 C21 #12 O21 5 3 7 0 120.765 -2.674 0.001 0.000 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3152
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O7 #7 37 37 37 6 0.000 0.000 0.048
C2 C1 O7 C6 #6 37 37 6 37 0.000 0.000 0.048
C6 C1 O7 C2 #2 37 37 6 37 0.000 0.000 0.048
C1 C2 C3 C21 #12 37 37 37 3 0.000 0.000 0.027
C1 C2 C21 C3 #3 37 37 3 37 0.000 0.000 0.027
C3 C2 C21 C1 #1 37 37 3 37 0.000 0.000 0.027
C2 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 H6 #17 37 37 37 5 0.000 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 0.000 0.000 0.015
C8 C9 O10 O11 #11 1 3 7 6 0.000 0.000 0.141
C8 C9 O11 O10 #10 1 3 6 7 0.000 0.000 0.141
O10 C9 O11 C8 #8 7 3 6 1 0.000 0.000 0.141
C2 C21 O21 H21 #20 37 3 7 5 0.000 0.000 0.113
C2 C21 H21 O21 #13 37 3 5 7 0.000 0.000 0.113
O21 C21 H21 C2 #2 7 3 5 37 0.000 0.000 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C1 C2 #2 C21 #12 O21 37 37 3 7 1 -179.996 0.000 0.000 2.256 0.000
C1 C2 #2 C21 #12 H21 37 37 3 5 1 -0.001 0.000 0.000 2.500 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C1 O7 #7 C8 #8 C9 37 6 1 3 0 -179.997 0.000 0.000 0.000 0.200
C1 O7 #7 C8 #8 H81 37 6 1 5 0 -61.831 0.000 0.000 0.000 0.106
C1 O7 #7 C8 #8 H82 37 6 1 5 0 61.836 0.000 0.000 0.000 0.106
C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C2 C1 #1 O7 #7 C8 37 37 6 1 0 -179.997 0.000 0.000 4.382 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 O7 37 37 37 6 0 179.998 0.000 0.000 7.000 0.000
C3 C2 #2 C21 #12 O21 37 37 3 7 1 0.002 0.000 0.000 2.256 0.000
C3 C2 #2 C21 #12 H21 37 37 3 5 1 179.997 0.000 0.000 2.500 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 C21 37 37 37 3 0 -179.999 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C5 C6 #6 C1 #1 O7 37 37 37 6 0 -179.996 0.000 0.000 7.000 0.000
C6 C1 #1 C2 #2 C21 37 37 37 3 0 -179.999 0.000 0.000 7.000 0.000
C6 C1 #1 O7 #7 C8 37 37 6 1 0 -0.003 0.000 0.000 4.382 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
O7 C1 #1 C2 #2 C21 6 37 37 3 0 -0.005 0.000 0.000 7.000 0.000
O7 C1 #1 C6 #6 H6 6 37 37 5 0 0.002 0.000 0.000 7.000 0.000
O7 C8 #8 C9 #9 O10 6 1 3 7 0 0.001 -0.534 -0.395 0.730 -0.139
O7 C8 #8 C9 #9 O11 6 1 3 6 0 179.998 0.000 0.447 0.652 0.318
C8 C9 #9 O11 #11 H11 1 3 6 24 0 179.996 0.000 -1.166 5.078 -0.545
O10 C9 #9 C8 #8 H81 7 3 1 5 0 -119.721 -0.587 0.659 -1.407 0.308
O10 C9 #9 C8 #8 H82 7 3 1 5 0 119.728 -0.587 0.659 -1.407 0.308
O10 C9 #9 O11 #11 H11 7 3 6 24 0 -0.006 1.604 1.662 6.152 -0.058
O11 C9 #9 C8 #8 H81 6 3 1 5 0 60.276 -0.471 0.000 -0.624 0.330
O11 C9 #9 C8 #8 H82 6 3 1 5 0 -60.275 -0.471 0.000 -0.624 0.330
C21 C2 #2 C3 #3 H3 3 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H4 C4 #4 C5 #5 H5 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.0446
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
30.237 22.972 43.037 -20.065 8.310 -1.045
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.815 3.685 5.453 -1.768 -1.076 4.193 0.068
C5 #5 C2 #2 2.785 4.102 5.997 -1.895 -1.136 4.193 0.068
C6 #6 C3 #3 2.791 4.014 5.882 -1.868 1.973 4.193 0.068
O7 #7 C3 #3 3.659 -0.045 0.157 -0.202 3.652 3.936 0.063
O7 #7 C4 #4 4.182 -0.056 0.029 -0.084 4.267 3.936 0.063
O7 #7 C5 #5 3.712 -0.052 0.131 -0.184 3.600 3.936 0.063
C8 #8 C2 #2 3.666 -0.016 0.249 -0.265 1.970 4.075 0.067
C8 #8 C5 #5 4.230 -0.063 0.041 -0.104 -3.968 4.075 0.067
C8 #8 C6 #6 2.831 2.551 3.948 -1.397 -4.422 4.075 0.067
C9 #9 C1 #1 3.687 -0.018 0.247 -0.265 3.623 4.095 0.067
C9 #9 C6 #6 4.332 -0.060 0.032 -0.093 -7.491 4.095 0.067
O10 #10 C1 #1 4.142 -0.055 0.029 -0.084 -3.725 3.916 0.061
O10 #10 O7 #7 2.774 0.599 1.321 -0.723 18.225 3.526 0.076
O11 #11 O7 #7 3.605 -0.076 0.064 -0.140 16.055 3.558 0.076
C21 #12 C4 #4 3.763 -0.039 0.193 -0.232 -4.152 4.095 0.067
C21 #12 C5 #5 4.265 -0.063 0.040 -0.103 -4.893 4.095 0.067
C21 #12 C6 #6 3.778 -0.043 0.184 -0.226 -4.135 4.095 0.067
C21 #12 O7 #7 2.780 1.431 2.444 -1.013 -13.522 3.799 0.067
C21 #12 C8 #8 4.203 -0.060 0.032 -0.092 11.285 3.961 0.068
O21 #13 C1 #1 3.627 -0.041 0.159 -0.201 -3.185 3.916 0.061
O21 #13 C3 #3 2.804 1.669 2.722 -1.053 7.460 3.916 0.061
O21 #13 C4 #4 4.196 -0.052 0.025 -0.077 6.686 3.916 0.061
O21 #13 O7 #7 4.006 -0.051 0.014 -0.066 16.915 3.526 0.076
H3 #14 C1 #1 3.425 -0.008 0.088 -0.096 0.887 3.793 0.025
H3 #14 C5 #5 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #14 C6 #6 3.879 -0.024 0.018 -0.042 -1.901 3.793 0.025
H3 #14 C21 #12 2.684 0.520 0.910 -0.390 5.792 3.633 0.027
H3 #14 O21 #13 2.500 0.453 0.873 -0.420 -11.133 3.280 0.036
H4 #15 C1 #1 3.903 -0.024 0.017 -0.041 1.040 3.793 0.025
H4 #15 C2 #2 3.407 -0.005 0.094 -0.099 0.932 3.793 0.025
H4 #15 C6 #6 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H4 #15 H3 #14 2.476 0.056 0.197 -0.141 2.219 2.970 0.022
H5 #16 C1 #1 3.414 -0.006 0.091 -0.098 0.890 3.793 0.025
H5 #16 C2 #2 3.873 -0.024 0.019 -0.043 1.095 3.793 0.025
H5 #16 C3 #3 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #16 H4 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H6 #17 C2 #2 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025
H6 #17 C3 #3 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #17 C4 #4 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025
H6 #17 O7 #7 2.760 0.102 0.338 -0.237 -4.819 3.325 0.035
H6 #17 C8 #8 2.559 0.836 1.345 -0.509 6.511 3.599 0.028
H6 #17 H5 #16 2.440 0.078 0.232 -0.155 2.250 2.970 0.022
H81 #18 C1 #1 2.703 0.713 1.152 -0.439 0.000 3.793 0.025
H81 #18 C2 #2 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025
H81 #18 C6 #6 2.811 0.447 0.788 -0.342 0.000 3.793 0.025
H81 #18 O10 #10 3.124 -0.032 0.067 -0.099 0.000 3.280 0.036
H81 #18 O11 #11 2.628 0.257 0.582 -0.325 0.000 3.325 0.035
H81 #18 H6 #17 2.353 0.151 0.347 -0.196 0.000 2.970 0.022
H82 #19 C1 #1 2.703 0.713 1.152 -0.439 0.000 3.793 0.025
H82 #19 C2 #2 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025
H82 #19 C6 #6 2.811 0.447 0.788 -0.342 0.000 3.793 0.025
H82 #19 O10 #10 3.124 -0.032 0.067 -0.099 0.000 3.280 0.036
H82 #19 O11 #11 2.628 0.257 0.582 -0.325 0.000 3.325 0.035
H82 #19 H6 #17 2.353 0.151 0.347 -0.196 0.000 2.970 0.022
H21 #20 C1 #1 2.716 0.676 1.102 -0.426 0.446 3.793 0.025
H21 #20 C3 #3 3.457 -0.012 0.078 -0.090 -0.639 3.793 0.025
H21 #20 O7 #7 2.409 0.843 1.410 -0.566 -2.937 3.325 0.035
H21 #20 C8 #8 3.746 -0.026 0.017 -0.043 1.790 3.599 0.028
H11 #21 C8 #8 3.194 -0.032 0.046 -0.078 13.088 3.276 0.033
H11 #21 O10 #10 2.197 -0.005 0.071 -0.076 -31.584 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(6R,1'R,2'S)-6-(1',2'-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDROPT 981051411
New Structure Name/Conformational Index: DIYPOQ
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 8
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NGD+ C2 #2 CGD+ N3 #3 NGD+ C4 #4 C=ON
N5 #5 NR+ C6 #6 CR C7 #7 CR N8 #8 NC=C
C9 #9 C=C C10 #10 C=C N11 #11 NGD+ O12 #12 O=CN
C13 #13 CR O14 #14 OR C15 #15 CR O16 #16 OR
C17 #17 CR H1 #18 HGD+ H3 #19 HGD+ H51 #20 HNR+
H52 #21 HNR+ H6 #22 HC H71 #23 HC H72 #24 HC
H8 #25 HNCC H111 #26 HGD+ H112 #27 HGD+ H13 #28 HC
H14 #29 HOR H15 #30 HC H16 #31 HOR H171 #32 HC
H172 #33 HC H173 #34 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 56 C2 #2 57 N3 #3 56 C4 #4 3
N5 #5 34 C6 #6 1 C7 #7 1 N8 #8 40
C9 #9 2 C10 #10 2 N11 #11 56 O12 #12 7
C13 #13 1 O14 #14 6 C15 #15 1 O16 #16 6
C17 #17 1 H1 #18 36 H3 #19 36 H51 #20 36
H52 #21 36 H6 #22 5 H71 #23 5 H72 #24 5
H8 #25 28 H111 #26 36 H112 #27 36 H13 #28 5
H14 #29 21 H15 #30 5 H16 #31 21 H171 #32 5
H172 #33 5 H173 #34 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.333 C2 #2 0.000 N3 #3 0.333 C4 #4 0.000
N5 #5 1.000 C6 #6 0.000 C7 #7 0.000 N8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N11 #11 0.333 O12 #12 0.000
C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000
C17 #17 0.000 H1 #18 0.000 H3 #19 0.000 H51 #20 0.000
H52 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.000 H111 #26 0.000 H112 #27 0.000 H13 #28 0.000
H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H171 #32 0.000
H172 #33 0.000 H173 #34 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.820 C2 #2 1.200 N3 #3 -0.860 C4 #4 0.899
N5 #5 -0.759 C6 #6 0.503 C7 #7 0.369 N8 #8 -0.869
C9 #9 0.370 C10 #10 0.403 N11 #11 -0.967 O12 #12 -0.570
C13 #13 0.280 O14 #14 -0.680 C15 #15 0.280 O16 #16 -0.680
C17 #17 0.000 H1 #18 0.450 H3 #19 0.450 H51 #20 0.450
H52 #21 0.450 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.400 H111 #26 0.450 H112 #27 0.450 H13 #28 0.000
H14 #29 0.400 H15 #30 0.000 H16 #31 0.400 H171 #32 0.000
H172 #33 0.000 H173 #34 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -48.43391
Bond Stretching 6.10867
Angle Bending 12.24806
Out-of-Plane Bending -0.18400
Stretch-Bend 1.53767
Bond Torsion
Rotatable Bonds 4.11179
Ring Bonds 1.26370
Total Torsion 5.37549
Nonbonded
vdW Repulsion 56.76076
vdW Attraction -32.94880
Net vdW 23.81196
Electrostatic -97.33177
RMS gradient = 2.79E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 56 57 0 1.356 1.383 -0.027 0.229 4.137
N1 #1 C10 #10 56 2 0 1.367 1.365 0.002 0.001 6.246
N1 #1 H1 #18 56 36 0 1.017 1.017 0.000 0.000 6.490
C2 #2 N3 #3 57 56 0 1.331 1.383 -0.052 0.885 4.137
C2 #2 N11 #11 57 56 0 1.335 1.383 -0.048 0.748 4.137
N3 #3 C4 #4 56 3 0 1.400 1.421 -0.021 0.158 4.907
N3 #3 H3 #19 56 36 0 1.013 1.017 -0.004 0.006 6.490
C4 #4 C9 #9 3 2 1 1.482 1.468 0.014 0.067 4.565
C4 #4 O12 #12 3 7 0 1.217 1.222 -0.005 0.022 12.950
N5 #5 C6 #6 34 1 0 1.551 1.480 0.071 1.207 3.844
N5 #5 C9 #9 34 2 0 1.442 1.407 0.035 0.437 5.207
N5 #5 H51 #20 34 36 0 1.039 1.028 0.011 0.054 6.163
N5 #5 H52 #21 34 36 0 1.034 1.028 0.006 0.014 6.163
C6 #6 C7 #7 1 1 0 1.562 1.508 0.054 0.799 4.258
C6 #6 C13 #13 1 1 0 1.550 1.508 0.042 0.490 4.258
C6 #6 H6 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #7 N8 #8 1 40 0 1.472 1.446 0.026 0.235 4.922
C7 #7 H71 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #7 H72 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
N8 #8 C10 #10 40 2 0 1.365 1.370 -0.005 0.010 6.110
N8 #8 H8 #25 40 28 0 1.020 1.018 0.002 0.002 6.576
C9 #9 C10 #10 2 2 0 1.346 1.333 0.013 0.109 9.505
N11 #11 H111 #26 56 36 0 1.016 1.017 -0.001 0.000 6.490
N11 #11 H112 #27 56 36 0 1.016 1.017 -0.001 0.001 6.490
C13 #13 O14 #14 1 6 0 1.439 1.418 0.021 0.155 5.047
C13 #13 C15 #15 1 1 0 1.539 1.508 0.031 0.283 4.258
C13 #13 H13 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
O14 #14 H14 #29 6 21 0 0.982 0.972 0.010 0.052 7.794
C15 #15 O16 #16 1 6 0 1.422 1.418 0.004 0.007 5.047
C15 #15 C17 #17 1 1 0 1.524 1.508 0.016 0.078 4.258
C15 #15 H15 #30 1 5 0 1.096 1.093 0.003 0.003 4.766
O16 #16 H16 #31 6 21 0 0.980 0.972 0.008 0.036 7.794
C17 #17 H171 #32 1 5 0 1.096 1.093 0.003 0.002 4.766
C17 #17 H172 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C17 #17 H173 #34 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 6.1087
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C10 57 56 2 0 124.246 118.607 5.639 0.689 1.029
C2 N1 #1 H1 57 56 36 0 116.046 120.649 -4.603 0.310 0.646
C10 N1 #1 H1 2 56 36 0 119.685 124.037 -4.352 0.249 0.582
N1 C2 #2 N3 56 57 56 0 118.831 120.010 -1.179 0.041 1.342
N1 C2 #2 N11 56 57 56 0 120.549 120.010 0.539 0.009 1.342
N3 C2 #2 N11 56 57 56 0 120.619 120.010 0.609 0.011 1.342
C2 N3 #3 C4 57 56 3 0 123.116 126.567 -3.451 0.237 0.885
C2 N3 #3 H3 57 56 36 0 120.447 120.649 -0.202 0.001 0.646
C4 N3 #3 H3 3 56 36 0 116.434 121.521 -5.087 0.344 0.585
N3 C4 #4 C9 56 3 2 1 114.870 108.909 5.961 0.859 1.151
N3 C4 #4 O12 56 3 7 0 122.771 123.854 -1.083 0.030 1.175
C9 C4 #4 O12 2 3 7 1 122.358 122.623 -0.265 0.001 0.936
C6 N5 #5 C9 1 34 2 0 113.952 109.212 4.740 0.550 1.154
C6 N5 #5 H51 1 34 36 0 104.772 111.206 -6.434 0.546 0.576
C6 N5 #5 H52 1 34 36 0 109.979 111.206 -1.227 0.019 0.576
C9 N5 #5 H51 2 34 36 0 112.089 112.000 0.089 0.000 0.694
C9 N5 #5 H52 2 34 36 0 111.462 112.000 -0.538 0.004 0.694
H51 N5 #5 H52 36 34 36 0 103.935 107.787 -3.852 0.193 0.578
N5 C6 #6 C7 34 1 1 0 108.962 106.493 2.469 0.155 1.179
N5 C6 #6 C13 34 1 1 0 105.131 106.493 -1.362 0.048 1.179
N5 C6 #6 H6 34 1 5 0 106.246 106.224 0.022 0.000 0.872
C7 C6 #6 C13 1 1 1 0 113.427 109.608 3.819 0.265 0.851
C7 C6 #6 H6 1 1 5 0 110.767 110.549 0.218 0.001 0.636
C13 C6 #6 H6 1 1 5 0 111.861 110.549 1.312 0.024 0.636
C6 C7 #7 N8 1 1 40 0 110.743 108.678 2.065 0.104 1.130
C6 C7 #7 H71 1 1 5 0 110.499 110.549 -0.050 0.000 0.636
C6 C7 #7 H72 1 1 5 0 110.724 110.549 0.175 0.000 0.636
N8 C7 #7 H71 40 1 5 0 108.387 109.870 -1.483 0.035 0.719
N8 C7 #7 H72 40 1 5 0 108.519 109.870 -1.351 0.029 0.719
H71 C7 #7 H72 5 1 5 0 107.877 108.836 -0.959 0.010 0.516
C7 N8 #8 C10 1 40 2 0 120.718 118.873 1.845 0.074 0.998
C7 N8 #8 H8 1 40 28 0 115.072 112.374 2.698 0.108 0.689
C10 N8 #8 H8 2 40 28 0 118.179 111.053 7.126 0.811 0.767
C4 C9 #9 N5 3 2 34 1 118.121 111.723 6.398 0.942 1.099
C4 C9 #9 C10 3 2 2 1 121.011 111.297 9.714 1.051 0.545
N5 C9 #9 C10 34 2 2 0 120.849 116.151 4.698 0.499 1.066
N1 C10 #10 N8 56 2 40 0 118.310 120.987 -2.677 0.172 1.072
N1 C10 #10 C9 56 2 2 0 117.924 108.879 9.045 2.073 1.234
N8 C10 #10 C9 40 2 2 0 123.736 126.830 -3.094 0.166 0.773
C2 N11 #11 H111 57 56 36 0 122.230 120.649 1.581 0.035 0.646
C2 N11 #11 H112 57 56 36 0 122.708 120.649 2.059 0.059 0.646
H111 N11 #11 H112 36 56 36 0 115.062 117.534 -2.472 0.061 0.450
C6 C13 #13 O14 1 1 6 0 106.432 108.133 -1.701 0.064 0.992
C6 C13 #13 C15 1 1 1 0 113.321 109.608 3.713 0.251 0.851
C6 C13 #13 H13 1 1 5 0 107.422 110.549 -3.127 0.139 0.636
O14 C13 #13 C15 6 1 1 0 112.905 108.133 4.772 0.479 0.992
O14 C13 #13 H13 6 1 5 0 106.800 108.577 -1.777 0.055 0.781
C15 C13 #13 H13 1 1 5 0 109.606 110.549 -0.943 0.012 0.636
C13 O14 #14 H14 1 6 21 0 108.172 106.503 1.669 0.048 0.793
C13 C15 #15 O16 1 1 6 0 107.579 108.133 -0.554 0.007 0.992
C13 C15 #15 C17 1 1 1 0 112.100 109.608 2.492 0.114 0.851
C13 C15 #15 H15 1 1 5 0 110.271 110.549 -0.278 0.001 0.636
O16 C15 #15 C17 6 1 1 0 109.838 108.133 1.705 0.063 0.992
O16 C15 #15 H15 6 1 5 0 108.466 108.577 -0.111 0.000 0.781
C17 C15 #15 H15 1 1 5 0 108.524 110.549 -2.025 0.058 0.636
C15 O16 #16 H16 1 6 21 0 108.334 106.503 1.831 0.058 0.793
C15 C17 #17 H171 1 1 5 0 110.917 110.549 0.368 0.002 0.636
C15 C17 #17 H172 1 1 5 0 111.749 110.549 1.200 0.020 0.636
C15 C17 #17 H173 1 1 5 0 110.375 110.549 -0.174 0.000 0.636
H171 C17 #17 H172 5 1 5 0 108.804 108.836 -0.032 0.000 0.516
H171 C17 #17 H173 5 1 5 0 106.558 108.836 -2.278 0.060 0.516
H172 C17 #17 H173 5 1 5 0 108.261 108.836 -0.575 0.004 0.516
TOTAL ANGLE STRAIN ENERGY = 12.2481
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C10 57 56 2 0 124.246 5.639 -0.027 -0.115 0.300
C10 N1 #1 C2 2 56 57 0 124.246 5.639 0.002 0.006 0.300
C2 N1 #1 H1 57 56 36 0 116.046 -4.603 -0.027 0.021 0.068
H1 N1 #1 C2 36 56 57 0 116.046 -4.603 0.000 0.000 0.108
C10 N1 #1 H1 2 56 36 0 119.685 -4.352 0.002 -0.005 0.300
H1 N1 #1 C10 36 56 2 0 119.685 -4.352 0.000 0.000 0.100
N1 C2 #2 N3 56 57 56 0 118.831 -1.179 -0.027 0.034 0.431
N3 C2 #2 N1 56 57 56 0 118.831 -1.179 -0.052 0.066 0.431
N1 C2 #2 N11 56 57 56 0 120.549 0.539 -0.027 -0.016 0.431
N11 C2 #2 N1 56 57 56 0 120.549 0.539 -0.048 -0.028 0.431
N3 C2 #2 N11 56 57 56 0 120.619 0.609 -0.052 -0.034 0.431
N11 C2 #2 N3 56 57 56 0 120.619 0.609 -0.048 -0.031 0.431
C2 N3 #3 C4 57 56 3 0 123.116 -3.451 -0.052 0.135 0.300
C4 N3 #3 C2 3 56 57 0 123.116 -3.451 -0.021 0.054 0.300
C2 N3 #3 H3 57 56 36 0 120.447 -0.202 -0.052 0.002 0.068
H3 N3 #3 C2 36 56 57 0 120.447 -0.202 -0.004 0.000 0.108
C4 N3 #3 H3 3 56 36 0 116.434 -5.087 -0.021 0.080 0.300
H3 N3 #3 C4 36 56 3 0 116.434 -5.087 -0.004 0.005 0.100
N3 C4 #4 C9 56 3 2 1 114.870 5.961 -0.021 -0.093 0.300
C9 C4 #4 N3 2 3 56 1 114.870 5.961 0.014 0.065 0.300
N3 C4 #4 O12 56 3 7 0 122.771 -1.083 -0.021 0.017 0.300
O12 C4 #4 N3 7 3 56 0 122.771 -1.083 -0.005 0.004 0.300
C9 C4 #4 O12 2 3 7 1 122.358 -0.265 0.014 -0.002 0.214
O12 C4 #4 C9 7 3 2 1 122.358 -0.265 -0.005 0.003 0.794
C6 N5 #5 C9 1 34 2 0 113.952 4.740 0.071 0.253 0.300
C9 N5 #5 C6 2 34 1 0 113.952 4.740 0.035 0.126 0.300
C6 N5 #5 H51 1 34 36 0 104.772 -6.434 0.071 -0.183 0.160
H51 N5 #5 C6 36 34 1 0 104.772 -6.434 0.011 0.002 -0.009
C6 N5 #5 H52 1 34 36 0 109.979 -1.227 0.071 -0.035 0.160
H52 N5 #5 C6 36 34 1 0 109.979 -1.227 0.006 0.000 -0.009
C9 N5 #5 H51 2 34 36 0 112.089 0.089 0.035 0.002 0.300
H51 N5 #5 C9 36 34 2 0 112.089 0.089 0.011 0.000 0.100
C9 N5 #5 H52 2 34 36 0 111.462 -0.538 0.035 -0.014 0.300
H52 N5 #5 C9 36 34 2 0 111.462 -0.538 0.006 -0.001 0.100
H51 N5 #5 H52 36 34 36 0 103.935 -3.852 0.011 -0.009 0.087
H52 N5 #5 H51 36 34 36 0 103.935 -3.852 0.006 -0.005 0.087
N5 C6 #6 C7 34 1 1 0 108.962 2.469 0.071 0.191 0.436
C7 C6 #6 N5 1 1 34 0 108.962 2.469 0.054 0.079 0.236
N5 C6 #6 C13 34 1 1 0 105.131 -1.362 0.071 -0.106 0.436
C13 C6 #6 N5 1 1 34 0 105.131 -1.362 0.042 -0.034 0.236
N5 C6 #6 H6 34 1 5 0 106.246 0.022 0.071 0.001 0.342
H6 C6 #6 N5 5 1 34 0 106.246 0.022 0.004 0.000 -0.003
C7 C6 #6 C13 1 1 1 0 113.427 3.819 0.054 0.106 0.206
C13 C6 #6 C7 1 1 1 0 113.427 3.819 0.042 0.082 0.206
C7 C6 #6 H6 1 1 5 0 110.767 0.218 0.054 0.007 0.227
H6 C6 #6 C7 5 1 1 0 110.767 0.218 0.004 0.000 0.070
C13 C6 #6 H6 1 1 5 0 111.861 1.312 0.042 0.031 0.227
H6 C6 #6 C13 5 1 1 0 111.861 1.312 0.004 0.001 0.070
C6 C7 #7 N8 1 1 40 0 110.743 2.065 0.054 0.084 0.300
N8 C7 #7 C6 40 1 1 0 110.743 2.065 0.026 0.041 0.300
C6 C7 #7 H71 1 1 5 0 110.499 -0.050 0.054 -0.002 0.227
H71 C7 #7 C6 5 1 1 0 110.499 -0.050 0.003 0.000 0.070
C6 C7 #7 H72 1 1 5 0 110.724 0.175 0.054 0.005 0.227
H72 C7 #7 C6 5 1 1 0 110.724 0.175 0.001 0.000 0.070
N8 C7 #7 H71 40 1 5 0 108.387 -1.483 0.026 -0.033 0.335
H71 C7 #7 N8 5 1 40 0 108.387 -1.483 0.003 0.000 0.023
N8 C7 #7 H72 40 1 5 0 108.519 -1.351 0.026 -0.030 0.335
H72 C7 #7 N8 5 1 40 0 108.519 -1.351 0.001 0.000 0.023
H71 C7 #7 H72 5 1 5 0 107.877 -0.959 0.003 -0.001 0.115
H72 C7 #7 H71 5 1 5 0 107.877 -0.959 0.001 0.000 0.115
C7 N8 #8 C10 1 40 2 0 120.718 1.845 0.026 0.037 0.300
C10 N8 #8 C7 2 40 1 0 120.718 1.845 -0.005 -0.007 0.300
C7 N8 #8 H8 1 40 28 0 115.072 2.698 0.026 0.043 0.238
H8 N8 #8 C7 28 40 1 0 115.072 2.698 0.002 0.001 0.091
C10 N8 #8 H8 2 40 28 0 118.179 7.126 -0.005 -0.029 0.342
H8 N8 #8 C10 28 40 2 0 118.179 7.126 0.002 0.005 0.156
C4 C9 #9 N5 3 2 34 1 118.121 6.398 0.014 0.070 0.300
N5 C9 #9 C4 34 2 3 1 118.121 6.398 0.035 0.171 0.300
C4 C9 #9 C10 3 2 2 2 121.011 9.714 0.014 0.040 0.112
C10 C9 #9 C4 2 2 3 2 121.011 9.714 0.013 0.048 0.155
N5 C9 #9 C10 34 2 2 0 120.849 4.698 0.035 0.125 0.300
C10 C9 #9 N5 2 2 34 0 120.849 4.698 0.013 0.045 0.300
N1 C10 #10 N8 56 2 40 0 118.310 -2.677 0.002 -0.003 0.300
N8 C10 #10 N1 40 2 56 0 118.310 -2.677 -0.005 0.010 0.300
N1 C10 #10 C9 56 2 2 0 117.924 9.045 0.002 0.010 0.300
C9 C10 #10 N1 2 2 56 0 117.924 9.045 0.013 0.087 0.300
N8 C10 #10 C9 40 2 2 0 123.736 -3.094 -0.005 0.014 0.390
C9 C10 #10 N8 2 2 40 0 123.736 -3.094 0.013 -0.029 0.289
C2 N11 #11 H111 57 56 36 0 122.230 1.581 -0.048 -0.013 0.068
H111 N11 #11 C2 36 56 57 0 122.230 1.581 -0.001 0.000 0.108
C2 N11 #11 H112 57 56 36 0 122.708 2.059 -0.048 -0.017 0.068
H112 N11 #11 C2 36 56 57 0 122.708 2.059 -0.001 -0.001 0.108
H111 N11 #11 H112 36 56 36 0 115.062 -2.472 -0.001 0.000 0.101
H112 N11 #11 H111 36 56 36 0 115.062 -2.472 -0.001 0.001 0.101
C6 C13 #13 O14 1 1 6 0 106.432 -1.701 0.042 -0.031 0.173
O14 C13 #13 C6 6 1 1 0 106.432 -1.701 0.021 -0.038 0.417
C6 C13 #13 C15 1 1 1 0 113.321 3.713 0.042 0.080 0.206
C15 C13 #13 C6 1 1 1 0 113.321 3.713 0.031 0.060 0.206
C6 C13 #13 H13 1 1 5 0 107.422 -3.127 0.042 -0.074 0.227
H13 C13 #13 C6 5 1 1 0 107.422 -3.127 0.005 -0.003 0.070
O14 C13 #13 C15 6 1 1 0 112.905 4.772 0.021 0.105 0.417
C15 C13 #13 O14 1 1 6 0 112.905 4.772 0.031 0.065 0.173
O14 C13 #13 H13 6 1 5 0 106.800 -1.777 0.021 -0.041 0.436
H13 C13 #13 O14 5 1 6 0 106.800 -1.777 0.005 0.000 0.013
C15 C13 #13 H13 1 1 5 0 109.606 -0.943 0.031 -0.017 0.227
H13 C13 #13 C15 5 1 1 0 109.606 -0.943 0.005 -0.001 0.070
C13 O14 #14 H14 1 6 21 0 108.172 1.669 0.021 0.023 0.256
H14 O14 #14 C13 21 6 1 0 108.172 1.669 0.010 0.006 0.143
C13 C15 #15 O16 1 1 6 0 107.579 -0.554 0.031 -0.008 0.173
O16 C15 #15 C13 6 1 1 0 107.579 -0.554 0.004 -0.003 0.417
C13 C15 #15 C17 1 1 1 0 112.100 2.492 0.031 0.040 0.206
C17 C15 #15 C13 1 1 1 0 112.100 2.492 0.016 0.021 0.206
C13 C15 #15 H15 1 1 5 0 110.271 -0.278 0.031 -0.005 0.227
H15 C15 #15 C13 5 1 1 0 110.271 -0.278 0.003 0.000 0.070
O16 C15 #15 C17 6 1 1 0 109.838 1.705 0.004 0.008 0.417
C17 C15 #15 O16 1 1 6 0 109.838 1.705 0.016 0.012 0.173
O16 C15 #15 H15 6 1 5 0 108.466 -0.111 0.004 -0.001 0.436
H15 C15 #15 O16 5 1 6 0 108.466 -0.111 0.003 0.000 0.013
C17 C15 #15 H15 1 1 5 0 108.524 -2.025 0.016 -0.019 0.227
H15 C15 #15 C17 5 1 1 0 108.524 -2.025 0.003 -0.001 0.070
C15 O16 #16 H16 1 6 21 0 108.334 1.831 0.004 0.005 0.256
H16 O16 #16 C15 21 6 1 0 108.334 1.831 0.008 0.005 0.143
C15 C17 #17 H171 1 1 5 0 110.917 0.368 0.016 0.003 0.227
H171 C17 #17 C15 5 1 1 0 110.917 0.368 0.003 0.000 0.070
C15 C17 #17 H172 1 1 5 0 111.749 1.200 0.016 0.011 0.227
H172 C17 #17 C15 5 1 1 0 111.749 1.200 0.001 0.000 0.070
C15 C17 #17 H173 1 1 5 0 110.375 -0.174 0.016 -0.002 0.227
H173 C17 #17 C15 5 1 1 0 110.375 -0.174 0.002 0.000 0.070
H171 C17 #17 H172 5 1 5 0 108.804 -0.032 0.003 0.000 0.115
H172 C17 #17 H171 5 1 5 0 108.804 -0.032 0.001 0.000 0.115
H171 C17 #17 H173 5 1 5 0 106.558 -2.278 0.003 -0.002 0.115
H173 C17 #17 H171 5 1 5 0 106.558 -2.278 0.002 -0.002 0.115
H172 C17 #17 H173 5 1 5 0 108.261 -0.575 0.001 0.000 0.115
H173 C17 #17 H172 5 1 5 0 108.261 -0.575 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5377
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C10 H1 #18 57 56 2 36 1.606 0.001 0.020
C2 N1 H1 C10 #10 57 56 36 2 -1.477 0.001 0.020
C10 N1 H1 C2 #2 2 56 36 57 1.528 0.001 0.020
N1 C2 N3 N11 #11 56 57 56 56 -0.081 0.000 0.158
N1 C2 N11 N3 #3 56 57 56 56 0.082 0.000 0.158
N3 C2 N11 N1 #1 56 57 56 56 -0.082 0.000 0.158
C2 N3 C4 H3 #19 57 56 3 36 -0.514 0.000 0.020
C2 N3 H3 C4 #4 57 56 36 3 0.500 0.000 0.020
C4 N3 H3 C2 #2 3 56 36 57 -0.481 0.000 0.020
N3 C4 C9 O12 #12 56 3 2 7 -0.312 0.000 0.116
N3 C4 O12 C9 #9 56 3 7 2 0.336 0.000 0.116
C9 C4 O12 N3 #3 2 3 7 56 -0.335 0.000 0.116
C7 N8 C10 H8 #25 1 40 2 28 25.004 -0.069 -0.005
C7 N8 H8 C10 #10 1 40 28 2 -23.651 -0.061 -0.005
C10 N8 H8 C7 #7 2 40 28 1 24.345 -0.065 -0.005
C4 C9 N5 C10 #10 3 2 34 2 -1.367 0.001 0.020
C4 C9 C10 N5 #5 3 2 2 34 1.407 0.001 0.020
N5 C9 C10 C4 #4 34 2 2 3 -1.405 0.001 0.020
N1 C10 N8 C9 #9 56 2 40 2 -1.694 0.001 0.020
N1 C10 C9 N8 #8 56 2 2 40 1.688 0.001 0.020
N8 C10 C9 N1 #1 40 2 2 56 -1.793 0.001 0.020
C2 N11 H111 H112 #27 57 56 36 36 -0.083 0.000 0.020
C2 N11 H112 H111 #26 57 56 36 36 0.083 0.000 0.020
H111 N11 H112 C2 #2 36 56 36 57 -0.077 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1840
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 56 57 56 3 0 0.407 0.000 0.000 6.000 0.000
N1 C2 #2 N3 #3 H3 56 57 56 36 0 179.810 0.000 0.000 4.688 0.107
N1 C2 #2 N11 #11 H111 56 57 56 36 0 -179.891 0.000 0.000 4.688 0.107
N1 C2 #2 N11 #11 H112 56 57 56 36 0 0.010 0.107 0.000 4.688 0.107
N1 C10 #10 N8 #8 C7 56 2 40 1 0 -174.580 0.033 0.000 3.700 0.000
N1 C10 #10 N8 #8 H8 56 2 40 28 0 -23.233 0.576 0.000 3.700 0.000
N1 C10 #10 C9 #9 C4 56 2 2 3 0 0.197 0.000 0.000 12.000 0.000
N1 C10 #10 C9 #9 N5 56 2 2 34 0 178.558 0.008 0.000 12.000 0.000
C2 N1 #1 C10 #10 N8 57 56 2 40 0 -178.501 0.003 0.000 4.800 0.000
C2 N1 #1 C10 #10 C9 57 56 2 2 0 -0.418 0.000 0.000 4.800 0.000
C2 N3 #3 C4 #4 C9 57 56 3 2 2 -0.581 0.000 0.000 4.800 0.000
C2 N3 #3 C4 #4 O12 57 56 3 7 0 179.048 0.001 0.000 4.800 0.000
N3 C2 #2 N1 #1 C10 56 57 56 2 0 0.125 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 56 57 56 36 0 -178.087 0.005 0.000 4.688 0.107
N3 C2 #2 N11 #11 H111 56 57 56 36 0 0.013 0.107 0.000 4.688 0.107
N3 C2 #2 N11 #11 H112 56 57 56 36 0 179.915 0.000 0.000 4.688 0.107
N3 C4 #4 C9 #9 N5 56 3 2 34 1 -178.137 0.003 0.000 2.500 0.000
N3 C4 #4 C9 #9 C10 56 3 2 2 1 0.268 0.000 0.000 2.500 0.000
C4 N3 #3 C2 #2 N11 3 56 57 56 0 -179.499 0.000 0.000 6.000 0.000
C4 C9 #9 N5 #5 C6 3 2 34 1 2 -156.692 0.000 0.000 0.000 0.000
C4 C9 #9 N5 #5 H51 3 2 34 36 2 84.532 0.000 0.000 0.000 0.000
C4 C9 #9 N5 #5 H52 3 2 34 36 2 -31.496 0.000 0.000 0.000 0.000
C4 C9 #9 C10 #10 N8 3 2 2 40 0 178.167 0.012 0.000 12.000 0.000
N5 C6 #6 C7 #7 N8 34 1 1 40 0 49.202 0.023 0.000 0.000 0.300
N5 C6 #6 C7 #7 H71 34 1 1 5 0 -70.910 0.008 0.692 -0.530 0.278
N5 C6 #6 C7 #7 H72 34 1 1 5 0 169.627 0.008 0.692 -0.530 0.278
N5 C6 #6 C13 #13 O14 34 1 1 6 0 44.526 0.047 0.000 0.000 0.300
N5 C6 #6 C13 #13 C15 34 1 1 1 0 169.208 0.059 -0.647 0.550 0.590
N5 C6 #6 C13 #13 H13 34 1 1 5 0 -69.577 0.018 0.692 -0.530 0.278
N5 C9 #9 C4 #4 O12 34 2 3 7 1 2.232 0.004 0.000 2.500 0.000
N5 C9 #9 C10 #10 N8 34 2 2 40 0 -3.472 0.044 0.000 12.000 0.000
C6 N5 #5 C9 #9 C10 1 34 2 2 0 24.901 0.000 0.000 0.000 0.000
C6 C7 #7 N8 #8 C10 1 1 40 2 0 -31.495 0.115 0.000 0.000 0.250
C6 C7 #7 N8 #8 H8 1 1 40 28 0 176.322 0.002 0.000 0.000 0.250
C6 C13 #13 O14 #14 H14 1 1 6 21 0 178.407 0.001 0.000 0.270 0.237
C6 C13 #13 C15 #15 O16 1 1 1 6 0 43.770 0.329 -0.688 1.757 0.477
C6 C13 #13 C15 #15 C17 1 1 1 1 0 164.625 0.101 0.103 0.681 0.332
C6 C13 #13 C15 #15 H15 1 1 1 5 0 -74.343 -0.143 0.639 -0.630 0.264
C7 C6 #6 N5 #5 C9 1 1 34 2 0 -46.975 0.028 0.000 0.000 0.250
C7 C6 #6 N5 #5 H51 1 1 34 36 0 75.892 0.031 0.000 0.000 0.187
C7 C6 #6 N5 #5 H52 1 1 34 36 0 -172.955 0.006 0.000 0.000 0.187
C7 C6 #6 C13 #13 O14 1 1 1 6 0 -74.421 1.259 -0.688 1.757 0.477
C7 C6 #6 C13 #13 C15 1 1 1 1 0 50.261 0.508 0.103 0.681 0.332
C7 C6 #6 C13 #13 H13 1 1 1 5 0 171.476 0.003 0.639 -0.630 0.264
C7 N8 #8 C10 #10 C9 1 40 2 2 0 7.457 0.062 0.000 3.700 0.000
N8 C7 #7 C6 #6 C13 40 1 1 1 0 165.923 0.039 0.000 0.000 0.300
N8 C7 #7 C6 #6 H6 40 1 1 5 0 -67.327 0.011 0.000 0.000 0.300
N8 C10 #10 N1 #1 H1 40 2 56 36 0 -0.350 0.000 0.000 4.800 0.000
C9 C4 #4 N3 #3 H3 2 3 56 36 2 179.993 0.000 0.000 4.800 0.000
C9 N5 #5 C6 #6 C13 2 34 1 1 0 -168.871 0.021 0.000 0.000 0.250
C9 N5 #5 C6 #6 H6 2 34 1 5 0 72.407 0.025 0.000 0.000 0.250
C9 C10 #10 N1 #1 H1 2 2 56 36 0 177.733 0.008 0.000 4.800 0.000
C9 C10 #10 N8 #8 H8 2 2 40 28 0 158.804 0.344 0.000 3.756 -0.530
C10 N1 #1 C2 #2 N11 2 56 57 56 0 -179.969 0.000 0.000 6.000 0.000
C10 N8 #8 C7 #7 H71 2 40 1 5 0 89.871 0.124 0.000 0.000 0.250
C10 N8 #8 C7 #7 H72 2 40 1 5 0 -153.225 0.104 0.000 0.000 0.250
C10 C9 #9 C4 #4 O12 2 2 3 7 1 -179.363 0.000 0.362 1.978 0.000
C10 C9 #9 N5 #5 H51 2 2 34 36 0 -93.876 0.000 0.000 0.000 0.000
C10 C9 #9 N5 #5 H52 2 2 34 36 0 150.097 0.000 0.000 0.000 0.000
N11 C2 #2 N1 #1 H1 56 57 56 36 0 1.819 0.111 0.000 4.688 0.107
N11 C2 #2 N3 #3 H3 56 57 56 36 0 -0.096 0.107 0.000 4.688 0.107
O12 C4 #4 N3 #3 H3 7 3 56 36 0 -0.378 0.000 0.000 4.800 0.000
C13 C6 #6 N5 #5 H51 1 1 34 36 0 -46.004 0.024 0.000 0.000 0.187
C13 C6 #6 N5 #5 H52 1 1 34 36 0 65.149 0.003 0.000 0.000 0.187
C13 C6 #6 C7 #7 H71 1 1 1 5 0 45.812 0.253 0.639 -0.630 0.264
C13 C6 #6 C7 #7 H72 1 1 1 5 0 -73.651 -0.138 0.639 -0.630 0.264
C13 C15 #15 O16 #16 H16 1 1 6 21 0 167.930 0.035 0.000 0.270 0.237
C13 C15 #15 C17 #17 H171 1 1 1 5 0 -60.590 -0.002 0.639 -0.630 0.264
C13 C15 #15 C17 #17 H172 1 1 1 5 0 61.011 -0.007 0.639 -0.630 0.264
C13 C15 #15 C17 #17 H173 1 1 1 5 0 -178.456 0.000 0.639 -0.630 0.264
O14 C13 #13 C6 #6 H6 6 1 1 5 0 159.407 0.185 -0.654 1.072 0.279
O14 C13 #13 C15 #15 O16 6 1 1 6 0 164.871 0.245 0.408 1.397 0.961
O14 C13 #13 C15 #15 C17 6 1 1 1 0 -74.274 1.254 -0.688 1.757 0.477
O14 C13 #13 C15 #15 H15 6 1 1 5 0 46.758 0.050 -0.654 1.072 0.279
C15 C13 #13 C6 #6 H6 1 1 1 5 0 -75.911 -0.152 0.639 -0.630 0.264
C15 C13 #13 O14 #14 H14 1 1 6 21 0 53.469 0.181 0.000 0.270 0.237
O16 C15 #15 C13 #13 H13 6 1 1 5 0 -76.209 0.653 -0.654 1.072 0.279
O16 C15 #15 C17 #17 H171 6 1 1 5 0 58.951 0.291 -0.654 1.072 0.279
O16 C15 #15 C17 #17 H172 6 1 1 5 0 -179.449 0.000 -0.654 1.072 0.279
O16 C15 #15 C17 #17 H173 6 1 1 5 0 -58.915 0.291 -0.654 1.072 0.279
C17 C15 #15 C13 #13 H13 1 1 1 5 0 44.647 0.276 0.639 -0.630 0.264
C17 C15 #15 O16 #16 H16 1 1 6 21 0 45.664 0.170 0.000 0.270 0.237
H51 N5 #5 C6 #6 H6 36 34 1 5 0 -164.726 0.039 0.000 0.000 0.259
H52 N5 #5 C6 #6 H6 36 34 1 5 0 -53.573 0.007 0.000 0.000 0.259
H6 C6 #6 C7 #7 H71 5 1 1 5 0 172.561 -0.010 0.284 -1.386 0.314
H6 C6 #6 C7 #7 H72 5 1 1 5 0 53.098 -0.649 0.284 -1.386 0.314
H6 C6 #6 C13 #13 H13 5 1 1 5 0 45.304 -0.414 0.284 -1.386 0.314
H71 C7 #7 N8 #8 H8 5 1 40 28 0 -62.313 -0.075 0.000 -0.097 0.203
H72 C7 #7 N8 #8 H8 5 1 40 28 0 54.592 -0.060 0.000 -0.097 0.203
H13 C13 #13 O14 #14 H14 5 1 6 21 0 -67.067 0.192 0.596 -0.276 0.346
H13 C13 #13 C15 #15 H15 5 1 1 5 0 165.678 -0.038 0.284 -1.386 0.314
H15 C15 #15 O16 #16 H16 5 1 6 21 0 -72.797 0.172 0.596 -0.276 0.346
H15 C15 #15 C17 #17 H171 5 1 1 5 0 177.376 -0.001 0.284 -1.386 0.314
H15 C15 #15 C17 #17 H172 5 1 1 5 0 -61.023 -0.850 0.284 -1.386 0.314
H15 C15 #15 C17 #17 H173 5 1 1 5 0 59.510 -0.815 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.3755
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-69.408 23.812 56.761 -32.949 -97.332 4.112
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.750 1.886 3.068 -1.181 -65.510 3.846 0.068
N5 #5 N1 #1 3.662 -0.068 0.111 -0.178 41.744 3.791 0.071
N5 #5 C2 #2 4.202 -0.059 0.026 -0.084 -71.124 3.890 0.070
N5 #5 N3 #3 3.746 -0.071 0.083 -0.154 42.810 3.791 0.071
C6 #6 N1 #1 4.179 -0.054 0.021 -0.076 -32.377 3.819 0.068
C6 #6 C4 #4 3.847 -0.066 0.098 -0.164 28.887 3.961 0.068
C7 #7 N1 #1 3.705 -0.066 0.100 -0.166 -20.064 3.819 0.068
C7 #7 C4 #4 4.355 -0.053 0.020 -0.073 25.005 3.961 0.068
N8 #8 C2 #2 3.620 -0.051 0.173 -0.223 -70.769 3.890 0.070
N8 #8 N3 #3 4.128 -0.058 0.024 -0.081 59.377 3.791 0.071
N8 #8 C4 #4 3.743 -0.062 0.132 -0.194 -51.278 3.938 0.070
N8 #8 N5 #5 2.846 1.535 2.624 -1.088 56.722 3.890 0.072
C9 #9 C2 #2 2.761 3.124 4.700 -1.576 39.386 4.055 0.066
C9 #9 C7 #7 2.873 2.178 3.451 -1.273 11.650 4.075 0.067
C10 #10 N3 #3 2.767 2.412 3.743 -1.331 -30.627 3.975 0.064
C10 #10 C6 #6 2.829 2.573 3.976 -1.404 17.537 4.075 0.067
N11 #11 C4 #4 3.619 -0.056 0.146 -0.201 -58.960 3.846 0.068
N11 #11 C9 #9 4.095 -0.062 0.044 -0.106 -28.684 3.975 0.064
N11 #11 C10 #10 3.613 -0.027 0.212 -0.239 -26.484 3.975 0.064
O12 #12 N1 #1 3.967 -0.056 0.020 -0.076 38.620 3.592 0.073
O12 #12 C2 #2 3.512 -0.057 0.138 -0.195 -47.820 3.717 0.067
O12 #12 N5 #5 2.825 0.912 1.740 -0.828 37.482 3.717 0.070
O12 #12 C6 #6 4.294 -0.043 0.011 -0.054 -21.916 3.747 0.067
O12 #12 C10 #10 3.571 -0.029 0.193 -0.222 -15.799 3.916 0.061
C13 #13 N8 #8 3.873 -0.070 0.080 -0.150 -15.447 3.914 0.070
C13 #13 C9 #9 3.782 -0.046 0.170 -0.217 6.741 4.075 0.067
C13 #13 C10 #10 4.275 -0.061 0.036 -0.097 8.664 4.075 0.067
O14 #14 N5 #5 2.603 2.688 4.169 -1.481 48.447 3.742 0.071
O14 #14 C7 #7 3.089 0.260 0.756 -0.496 -19.915 3.771 0.068
O14 #14 N8 #8 4.254 -0.048 0.013 -0.061 45.601 3.742 0.071
O14 #14 C9 #9 3.901 -0.063 0.070 -0.133 -21.170 3.936 0.063
O14 #14 C10 #10 4.499 -0.041 0.011 -0.052 -20.006 3.936 0.063
C15 #15 N5 #5 3.869 -0.070 0.081 -0.151 -13.505 3.914 0.070
C15 #15 C7 #7 3.032 0.737 1.476 -0.739 8.353 3.938 0.068
C15 #15 N8 #8 4.472 -0.046 0.012 -0.058 -17.871 3.914 0.070
O16 #16 N5 #5 4.277 -0.047 0.012 -0.059 39.609 3.742 0.071
O16 #16 C6 #6 2.783 1.299 2.268 -0.969 -30.068 3.771 0.068
O16 #16 C7 #7 3.163 0.153 0.578 -0.426 -25.939 3.771 0.068
O16 #16 O14 #14 3.669 -0.073 0.051 -0.125 30.965 3.558 0.076
C17 #17 C6 #6 3.915 -0.068 0.073 -0.141 0.000 3.938 0.068
C17 #17 C7 #7 4.532 -0.043 0.011 -0.054 0.000 3.938 0.068
C17 #17 O14 #14 3.143 0.178 0.621 -0.443 0.000 3.771 0.068
H1 #18 N3 #3 3.209 -0.035 0.028 -0.063 -29.559 3.146 0.036
H1 #18 N8 #8 2.538 -0.017 0.024 -0.041 -37.642 2.602 0.017
H1 #18 C9 #9 3.247 -0.028 0.057 -0.085 12.589 3.403 0.031
H1 #18 N11 #11 2.493 0.252 0.578 -0.326 -42.608 3.146 0.036
H3 #19 N1 #1 3.239 -0.035 0.025 -0.059 -27.928 3.146 0.036
H3 #19 C9 #9 3.346 -0.031 0.039 -0.070 12.223 3.403 0.031
H3 #19 N11 #11 2.540 0.182 0.471 -0.289 -41.832 3.146 0.036
H3 #19 O12 #12 2.513 -0.018 0.013 -0.032 -24.926 2.443 0.019
H51 #20 C4 #4 2.968 -0.008 0.122 -0.131 33.373 3.299 0.033
H51 #20 C7 #7 2.805 0.041 0.223 -0.182 14.491 3.276 0.033
H51 #20 C10 #10 2.963 0.019 0.173 -0.154 14.990 3.403 0.031
H51 #20 C13 #13 2.468 0.486 0.900 -0.414 12.465 3.276 0.033
H51 #20 O14 #14 2.013 0.079 0.222 -0.142 -49.262 2.469 0.019
H52 #21 C4 #4 2.615 0.228 0.523 -0.296 37.793 3.299 0.033
H52 #21 C7 #7 3.433 -0.031 0.018 -0.049 11.875 3.276 0.033
H52 #21 C10 #10 3.239 -0.028 0.059 -0.086 13.733 3.403 0.031
H52 #21 O12 #12 2.508 -0.018 0.014 -0.032 -33.294 2.443 0.019
H52 #21 C13 #13 2.700 0.112 0.344 -0.232 11.412 3.276 0.033
H6 #22 N8 #8 2.823 0.208 0.477 -0.269 0.000 3.563 0.030
H6 #22 C9 #9 2.824 0.420 0.752 -0.331 0.000 3.793 0.025
H6 #22 C10 #10 3.093 0.103 0.288 -0.185 0.000 3.793 0.025
H6 #22 O14 #14 3.341 -0.035 0.033 -0.068 0.000 3.325 0.035
H6 #22 C15 #15 2.988 0.081 0.269 -0.188 0.000 3.599 0.028
H6 #22 O16 #16 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H6 #22 H51 #20 2.944 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #22 H52 #21 2.393 0.025 0.141 -0.115 0.000 2.792 0.021
H71 #23 N5 #5 2.867 0.159 0.403 -0.244 0.000 3.563 0.030
H71 #23 C9 #9 3.294 0.017 0.140 -0.123 0.000 3.793 0.025
H71 #23 C10 #10 2.964 0.214 0.458 -0.243 0.000 3.793 0.025
H71 #23 C13 #13 2.758 0.327 0.642 -0.315 0.000 3.599 0.028
H71 #23 O14 #14 2.746 0.114 0.359 -0.245 0.000 3.325 0.035
H71 #23 C15 #15 3.141 0.015 0.151 -0.136 0.000 3.599 0.028
H71 #23 H51 #20 2.728 -0.021 0.028 -0.049 0.000 2.792 0.021
H71 #23 H6 #22 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H72 #24 N5 #5 3.488 -0.029 0.039 -0.068 0.000 3.563 0.030
H72 #24 C9 #9 3.852 -0.024 0.020 -0.044 0.000 3.793 0.025
H72 #24 C10 #10 3.311 0.013 0.132 -0.119 0.000 3.793 0.025
H72 #24 C13 #13 2.971 0.091 0.286 -0.195 0.000 3.599 0.028
H72 #24 C15 #15 2.852 0.195 0.449 -0.254 0.000 3.599 0.028
H72 #24 O16 #16 2.638 0.240 0.557 -0.317 0.000 3.325 0.035
H72 #24 H6 #22 2.511 0.039 0.168 -0.129 0.000 2.970 0.022
H8 #25 N1 #1 2.548 0.172 0.455 -0.283 -31.430 3.146 0.036
H8 #25 C6 #6 3.424 -0.031 0.019 -0.050 14.426 3.276 0.033
H8 #25 C9 #9 3.266 -0.029 0.053 -0.082 11.128 3.403 0.031
H8 #25 H1 #18 2.343 -0.004 0.084 -0.088 24.975 2.614 0.022
H8 #25 H71 #23 2.471 0.002 0.096 -0.094 0.000 2.792 0.021
H8 #25 H72 #24 2.427 0.014 0.119 -0.105 0.000 2.792 0.021
H111 #26 N1 #1 3.271 -0.034 0.022 -0.056 -27.664 3.146 0.036
H111 #26 N3 #3 2.571 0.144 0.411 -0.267 -36.756 3.146 0.036
H111 #26 H3 #19 2.375 -0.009 0.072 -0.081 27.731 2.614 0.022
H112 #27 N1 #1 2.592 0.122 0.376 -0.253 -34.767 3.146 0.036
H112 #27 N3 #3 3.250 -0.034 0.024 -0.058 -29.193 3.146 0.036
H112 #27 H1 #18 2.325 0.000 0.092 -0.093 28.312 2.614 0.022
H13 #28 N5 #5 2.731 0.345 0.678 -0.333 0.000 3.563 0.030
H13 #28 C7 #7 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028
H13 #28 O16 #16 2.775 0.089 0.318 -0.228 0.000 3.325 0.035
H13 #28 C17 #17 2.672 0.497 0.883 -0.385 0.000 3.599 0.028
H13 #28 H51 #20 2.861 -0.021 0.015 -0.036 0.000 2.792 0.021
H13 #28 H52 #21 2.535 -0.009 0.070 -0.079 0.000 2.792 0.021
H13 #28 H6 #22 2.421 0.091 0.253 -0.163 0.000 2.970 0.022
H14 #29 N5 #5 3.528 -0.029 0.012 -0.041 -28.177 3.252 0.035
H14 #29 C6 #6 3.259 -0.033 0.035 -0.068 15.145 3.276 0.033
H14 #29 C15 #15 2.608 0.213 0.504 -0.290 10.494 3.276 0.033
H14 #29 C17 #17 2.766 0.063 0.261 -0.199 0.000 3.276 0.033
H14 #29 H13 #28 2.338 0.050 0.184 -0.134 0.000 2.792 0.021
H15 #30 C6 #6 2.951 0.106 0.310 -0.204 0.000 3.599 0.028
H15 #30 C7 #7 2.843 0.206 0.464 -0.259 0.000 3.599 0.028
H15 #30 O14 #14 2.663 0.205 0.503 -0.298 0.000 3.325 0.035
H15 #30 H71 #23 2.666 -0.004 0.083 -0.087 0.000 2.970 0.022
H15 #30 H72 #24 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H15 #30 H13 #28 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022
H15 #30 H14 #29 2.802 -0.021 0.020 -0.041 0.000 2.792 0.021
H16 #31 C13 #13 3.242 -0.033 0.038 -0.071 8.473 3.276 0.033
H16 #31 C17 #17 2.472 0.475 0.884 -0.410 0.000 3.276 0.033
H16 #31 H15 #30 2.386 0.028 0.145 -0.118 0.000 2.792 0.021
H171 #32 C13 #13 2.805 0.254 0.536 -0.282 0.000 3.599 0.028
H171 #32 O14 #14 3.580 -0.030 0.014 -0.043 0.000 3.325 0.035
H171 #32 O16 #16 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H171 #32 H13 #28 2.492 0.048 0.183 -0.135 0.000 2.970 0.022
H171 #32 H15 #30 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H171 #32 H16 #31 2.775 -0.021 0.023 -0.044 0.000 2.792 0.021
H172 #33 C13 #13 2.820 0.234 0.507 -0.273 0.000 3.599 0.028
H172 #33 O14 #14 2.893 0.022 0.197 -0.175 0.000 3.325 0.035
H172 #33 O16 #16 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H172 #33 H13 #28 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022
H172 #33 H14 #29 2.219 0.141 0.329 -0.188 0.000 2.792 0.021
H172 #33 H15 #30 2.505 0.042 0.172 -0.130 0.000 2.970 0.022
H173 #34 C13 #13 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028
H173 #34 O16 #16 2.670 0.196 0.489 -0.293 0.000 3.325 0.035
H173 #34 H15 #30 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H173 #34 H16 #31 2.307 0.067 0.213 -0.146 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,1-CARBONYL-BIS(AZIRIDINE) (AT -105 DEG.C) 981051411
New Structure Name/Conformational Index: DIYPUW
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN C1 #2 CONN N1 #3 NC=O C2 #4 CR3R
C3 #5 CR3R H21 #6 HC H22 #7 HC H31 #8 HC
H32 #9 HC N1B #10 NC=O C2B #11 CR3R C3B #12 CR3R
H21B #13 HC H22B #14 HC H31B #15 HC H32B #16 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 C1 #2 3 N1 #3 10 C2 #4 22
C3 #5 22 H21 #6 5 H22 #7 5 H31 #8 5
H32 #9 5 N1B #10 10 C2B #11 22 C3B #12 22
H21B #13 5 H22B #14 5 H31B #15 5 H32B #16 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000
C3 #5 0.000 H21 #6 0.000 H22 #7 0.000 H31 #8 0.000
H32 #9 0.000 N1B #10 0.000 C2B #11 0.000 C3B #12 0.000
H21B #13 0.000 H22B #14 0.000 H31B #15 0.000 H32B #16 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 C1 #2 0.690 N1 #3 -0.358 C2 #4 -0.051
C3 #5 -0.051 H21 #6 0.100 H22 #7 0.100 H31 #8 0.100
H32 #9 0.100 N1B #10 -0.358 C2B #11 -0.051 C3B #12 -0.051
H21B #13 0.100 H22B #14 0.100 H31B #15 0.100 H32B #16 0.100
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 22.27500
Bond Stretching 1.51970
Angle Bending 1.58163
Out-of-Plane Bending -8.05646
Stretch-Bend -0.95079
Bond Torsion
Rotatable Bonds 17.15794
Ring Bonds 2.80343
Total Torsion 19.96137
Nonbonded
vdW Repulsion 14.05247
vdW Attraction -8.45332
Net vdW 5.59915
Electrostatic 2.62040
RMS gradient = 2.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 7 3 0 1.230 1.222 0.008 0.057 12.950
C1 #2 N1 #3 3 10 0 1.403 1.369 0.034 0.458 5.829
C1 #2 N1B #10 3 10 0 1.403 1.369 0.034 0.456 5.829
N1 #3 C2 #4 10 22 0 1.435 1.418 0.017 0.102 4.970
N1 #3 C3 #5 10 22 0 1.435 1.418 0.017 0.102 4.970
C2 #4 C3 #5 22 22 0 1.484 1.499 -0.015 0.068 3.969
C2 #4 H21 #6 22 5 0 1.080 1.082 -0.002 0.001 5.191
C2 #4 H22 #7 22 5 0 1.082 1.082 0.000 0.000 5.191
C3 #5 H31 #8 22 5 0 1.080 1.082 -0.002 0.001 5.191
C3 #5 H32 #9 22 5 0 1.082 1.082 0.000 0.000 5.191
N1B #10 C2B #11 10 22 0 1.435 1.418 0.017 0.102 4.970
N1B #10 C3B #12 10 22 0 1.435 1.418 0.017 0.102 4.970
C2B #11 C3B #12 22 22 0 1.484 1.499 -0.015 0.068 3.969
C2B #11 H21B #13 22 5 0 1.080 1.082 -0.002 0.001 5.191
C2B #11 H22B #14 22 5 0 1.082 1.082 0.000 0.000 5.191
C3B #12 H31B #15 22 5 0 1.080 1.082 -0.002 0.001 5.191
C3B #12 H32B #16 22 5 0 1.082 1.082 0.000 0.000 5.191
TOTAL BOND STRAIN ENERGY = 1.5197
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.700 127.152 -2.452 0.122 0.907
O1 C1 #2 N1B 7 3 10 0 124.697 127.152 -2.455 0.122 0.907
N1 C1 #2 N1B 10 3 10 0 110.603 114.923 -4.320 0.679 1.612
C1 N1 #3 C2 3 10 22 0 120.159 120.929 -0.770 0.013 0.975
C1 N1 #3 C3 3 10 22 0 120.161 120.929 -0.768 0.013 0.975
C2 N1 #3 C3 22 10 22 3 62.252 58.894 3.358 0.049 0.202
N1 C2 #4 C3 10 22 22 3 58.876 60.603 -1.727 0.012 0.184
N1 C2 #4 H21 10 22 5 0 113.308 113.806 -0.498 0.004 0.658
N1 C2 #4 H22 10 22 5 0 115.541 113.806 1.735 0.043 0.658
C3 C2 #4 H21 22 22 5 0 119.400 117.875 1.525 0.029 0.583
C3 C2 #4 H22 22 22 5 0 119.173 117.875 1.298 0.021 0.583
H21 C2 #4 H22 5 22 5 0 116.810 114.938 1.872 0.018 0.242
N1 C3 #5 C2 10 22 22 3 58.871 60.603 -1.732 0.012 0.184
N1 C3 #5 H31 10 22 5 0 113.304 113.806 -0.502 0.004 0.658
N1 C3 #5 H32 10 22 5 0 115.529 113.806 1.723 0.042 0.658
C2 C3 #5 H31 22 22 5 0 119.407 117.875 1.532 0.030 0.583
C2 C3 #5 H32 22 22 5 0 119.170 117.875 1.295 0.021 0.583
H31 C3 #5 H32 5 22 5 0 116.815 114.938 1.877 0.018 0.242
C1 N1B #10 C2B 3 10 22 0 120.163 120.929 -0.766 0.013 0.975
C1 N1B #10 C3B 3 10 22 0 120.161 120.929 -0.768 0.013 0.975
C2B N1B #10 C3B 22 10 22 3 62.255 58.894 3.361 0.049 0.202
N1B C2B #11 C3B 10 22 22 3 58.873 60.603 -1.730 0.012 0.184
N1B C2B #11 H21B 10 22 5 0 113.307 113.806 -0.499 0.004 0.658
N1B C2B #11 H22B 10 22 5 0 115.532 113.806 1.726 0.042 0.658
C3B C2B #11 H21B 22 22 5 0 119.408 117.875 1.533 0.030 0.583
C3B C2B #11 H22B 22 22 5 0 119.170 117.875 1.295 0.021 0.583
H21B C2B #11 H22B 5 22 5 0 116.811 114.938 1.873 0.018 0.242
N1B C3B #12 C2B 10 22 22 3 58.872 60.603 -1.731 0.012 0.184
N1B C3B #12 H31B 10 22 5 0 113.306 113.806 -0.500 0.004 0.658
N1B C3B #12 H32B 10 22 5 0 115.537 113.806 1.731 0.043 0.658
C2B C3B #12 H31B 22 22 5 0 119.399 117.875 1.524 0.029 0.583
C2B C3B #12 H32B 22 22 5 0 119.169 117.875 1.294 0.021 0.583
H31B C3B #12 H32B 5 22 5 0 116.817 114.938 1.879 0.018 0.242
TOTAL ANGLE STRAIN ENERGY = 1.5816
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.700 -2.452 0.008 -0.038 0.771
N1 C1 #2 O1 10 3 7 0 124.700 -2.452 0.034 -0.074 0.353
O1 C1 #2 N1B 7 3 10 0 124.697 -2.455 0.008 -0.038 0.771
N1B C1 #2 O1 10 3 7 0 124.697 -2.455 0.034 -0.074 0.353
N1 C1 #2 N1B 10 3 10 0 110.603 -4.320 0.034 -0.389 1.050
N1B C1 #2 N1 10 3 10 0 110.603 -4.320 0.034 -0.389 1.050
C1 N1 #3 C2 3 10 22 0 120.159 -0.770 0.034 -0.020 0.300
C2 N1 #3 C1 22 10 3 0 120.159 -0.770 0.017 -0.010 0.300
C1 N1 #3 C3 3 10 22 0 120.161 -0.768 0.034 -0.020 0.300
C3 N1 #3 C1 22 10 3 0 120.161 -0.768 0.017 -0.010 0.300
C2 N1 #3 C3 22 10 22 5 62.252 3.358 0.017 0.043 0.300
C3 N1 #3 C2 22 10 22 5 62.252 3.358 0.017 0.044 0.300
N1 C2 #4 C3 10 22 22 5 58.876 -1.727 0.017 -0.022 0.300
C3 C2 #4 N1 22 22 10 5 58.876 -1.727 -0.015 0.020 0.300
N1 C2 #4 H21 10 22 5 0 113.308 -0.498 0.017 -0.006 0.300
H21 C2 #4 N1 5 22 10 0 113.308 -0.498 -0.002 0.000 0.100
N1 C2 #4 H22 10 22 5 0 115.541 1.735 0.017 0.022 0.300
H22 C2 #4 N1 5 22 10 0 115.541 1.735 0.000 0.000 0.100
C3 C2 #4 H21 22 22 5 0 119.400 1.525 -0.015 -0.006 0.108
H21 C2 #4 C3 5 22 22 0 119.400 1.525 -0.002 -0.001 0.181
C3 C2 #4 H22 22 22 5 0 119.173 1.298 -0.015 -0.005 0.108
H22 C2 #4 C3 5 22 22 0 119.173 1.298 0.000 0.000 0.181
H21 C2 #4 H22 5 22 5 0 116.810 1.872 -0.002 -0.002 0.254
H22 C2 #4 H21 5 22 5 0 116.810 1.872 0.000 0.000 0.254
N1 C3 #5 C2 10 22 22 5 58.871 -1.732 0.017 -0.022 0.300
C2 C3 #5 N1 22 22 10 5 58.871 -1.732 -0.015 0.020 0.300
N1 C3 #5 H31 10 22 5 0 113.304 -0.502 0.017 -0.007 0.300
H31 C3 #5 N1 5 22 10 0 113.304 -0.502 -0.002 0.000 0.100
N1 C3 #5 H32 10 22 5 0 115.529 1.723 0.017 0.022 0.300
H32 C3 #5 N1 5 22 10 0 115.529 1.723 0.000 0.000 0.100
C2 C3 #5 H31 22 22 5 0 119.407 1.532 -0.015 -0.006 0.108
H31 C3 #5 C2 5 22 22 0 119.407 1.532 -0.002 -0.001 0.181
C2 C3 #5 H32 22 22 5 0 119.170 1.295 -0.015 -0.005 0.108
H32 C3 #5 C2 5 22 22 0 119.170 1.295 0.000 0.000 0.181
H31 C3 #5 H32 5 22 5 0 116.815 1.877 -0.002 -0.002 0.254
H32 C3 #5 H31 5 22 5 0 116.815 1.877 0.000 0.000 0.254
C1 N1B #10 C2B 3 10 22 0 120.163 -0.766 0.034 -0.020 0.300
C2B N1B #10 C1 22 10 3 0 120.163 -0.766 0.017 -0.010 0.300
C1 N1B #10 C3B 3 10 22 0 120.161 -0.768 0.034 -0.020 0.300
C3B N1B #10 C1 22 10 3 0 120.161 -0.768 0.017 -0.010 0.300
C2B N1B #10 C3B 22 10 22 5 62.255 3.361 0.017 0.043 0.300
C3B N1B #10 C2B 22 10 22 5 62.255 3.361 0.017 0.043 0.300
N1B C2B #11 C3B 10 22 22 5 58.873 -1.730 0.017 -0.022 0.300
C3B C2B #11 N1B 22 22 10 5 58.873 -1.730 -0.015 0.020 0.300
N1B C2B #11 H21B 10 22 5 0 113.307 -0.499 0.017 -0.006 0.300
H21B C2B #11 N1B 5 22 10 0 113.307 -0.499 -0.002 0.000 0.100
N1B C2B #11 H22B 10 22 5 0 115.532 1.726 0.017 0.022 0.300
H22B C2B #11 N1B 5 22 10 0 115.532 1.726 0.000 0.000 0.100
C3B C2B #11 H21B 22 22 5 0 119.408 1.533 -0.015 -0.006 0.108
H21B C2B #11 C3B 5 22 22 0 119.408 1.533 -0.002 -0.001 0.181
C3B C2B #11 H22B 22 22 5 0 119.170 1.295 -0.015 -0.005 0.108
H22B C2B #11 C3B 5 22 22 0 119.170 1.295 0.000 0.000 0.181
H21B C2B #11 H22B 5 22 5 0 116.811 1.873 -0.002 -0.002 0.254
H22B C2B #11 H21B 5 22 5 0 116.811 1.873 0.000 0.000 0.254
N1B C3B #12 C2B 10 22 22 5 58.872 -1.731 0.017 -0.022 0.300
C2B C3B #12 N1B 22 22 10 5 58.872 -1.731 -0.015 0.020 0.300
N1B C3B #12 H31B 10 22 5 0 113.306 -0.500 0.017 -0.006 0.300
H31B C3B #12 N1B 5 22 10 0 113.306 -0.500 -0.002 0.000 0.100
N1B C3B #12 H32B 10 22 5 0 115.537 1.731 0.017 0.022 0.300
H32B C3B #12 N1B 5 22 10 0 115.537 1.731 0.000 0.000 0.100
C2B C3B #12 H31B 22 22 5 0 119.399 1.524 -0.015 -0.006 0.108
H31B C3B #12 C2B 5 22 22 0 119.399 1.524 -0.002 -0.001 0.181
C2B C3B #12 H32B 22 22 5 0 119.169 1.294 -0.015 -0.005 0.108
H32B C3B #12 C2B 5 22 22 0 119.169 1.294 0.000 0.000 0.181
H31B C3B #12 H32B 5 22 5 0 116.817 1.879 -0.002 -0.002 0.254
H32B C3B #12 H31B 5 22 5 0 116.817 1.879 0.000 0.000 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9508
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 N1B #10 7 3 10 10 0.000 0.000 0.113
O1 C1 N1B N1 #3 7 3 10 10 0.000 0.000 0.113
N1 C1 N1B O1 #1 10 3 10 7 0.000 0.000 0.113
C1 N1 C2 C3 #5 3 10 22 22 -55.968 -1.373 -0.020
C1 N1 C3 C2 #4 3 10 22 22 55.970 -1.373 -0.020
C2 N1 C3 C1 #2 22 10 22 3 -54.062 -1.281 -0.020
C1 N1B C2B C3B #12 3 10 22 22 -55.970 -1.373 -0.020
C1 N1B C3B C2B #11 3 10 22 22 55.969 -1.373 -0.020
C2B N1B C3B C1 #2 22 10 22 3 -54.058 -1.281 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -8.0565
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 N1 #3 C2 7 3 10 22 0 -36.715 2.144 0.000 6.000 0.000
O1 C1 #2 N1 #3 C3 7 3 10 22 0 36.719 2.145 0.000 6.000 0.000
O1 C1 #2 N1B #10 C2B 7 3 10 22 0 -36.721 2.145 0.000 6.000 0.000
O1 C1 #2 N1B #10 C3B 7 3 10 22 0 36.718 2.145 0.000 6.000 0.000
C1 N1 #3 C2 #4 C3 3 10 22 22 0 110.544 0.000 0.000 0.000 0.000
C1 N1 #3 C2 #4 H21 3 10 22 5 0 -138.093 0.000 0.000 0.000 0.000
C1 N1 #3 C2 #4 H22 3 10 22 5 0 0.512 0.000 0.000 0.000 0.000
C1 N1 #3 C3 #5 C2 3 10 22 22 0 -110.540 0.000 0.000 0.000 0.000
C1 N1 #3 C3 #5 H31 3 10 22 5 0 138.088 0.000 0.000 0.000 0.000
C1 N1 #3 C3 #5 H32 3 10 22 5 0 -0.507 0.000 0.000 0.000 0.000
C1 N1B #10 C2B #11 C3B 3 10 22 22 0 110.544 0.000 0.000 0.000 0.000
C1 N1B #10 C2B #11 H21B 3 10 22 5 0 -138.085 0.000 0.000 0.000 0.000
C1 N1B #10 C2B #11 H22B 3 10 22 5 0 0.512 0.000 0.000 0.000 0.000
C1 N1B #10 C3B #12 C2B 3 10 22 22 0 -110.546 0.000 0.000 0.000 0.000
C1 N1B #10 C3B #12 H31B 3 10 22 5 0 138.092 0.000 0.000 0.000 0.000
C1 N1B #10 C3B #12 H32B 3 10 22 5 0 -0.518 0.000 0.000 0.000 0.000
N1 C1 #2 N1B #10 C2B 10 3 10 22 0 143.282 2.145 0.000 6.000 0.000
N1 C1 #2 N1B #10 C3B 10 3 10 22 0 -143.280 2.145 0.000 6.000 0.000
N1 C2 #4 C3 #5 H31 10 22 22 5 0 100.959 0.182 0.000 0.000 0.236
N1 C2 #4 C3 #5 H32 10 22 22 5 0 -103.856 0.196 0.000 0.000 0.236
N1 C3 #5 C2 #4 H21 10 22 22 5 0 -100.970 0.182 0.000 0.000 0.236
N1 C3 #5 C2 #4 H22 10 22 22 5 0 103.872 0.196 0.000 0.000 0.236
C2 N1 #3 C1 #2 N1B 22 10 3 10 0 143.282 2.145 0.000 6.000 0.000
C2 N1 #3 C3 #5 H31 22 10 22 5 0 -111.372 0.000 0.000 0.000 0.000
C2 N1 #3 C3 #5 H32 22 10 22 5 0 110.033 0.000 0.000 0.000 0.000
C3 N1 #3 C1 #2 N1B 22 10 3 10 0 -143.284 2.145 0.000 6.000 0.000
C3 N1 #3 C2 #4 H21 22 10 22 5 0 111.363 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #4 H22 22 10 22 5 0 -110.032 0.000 0.000 0.000 0.000
H21 C2 #4 C3 #5 H31 5 22 22 5 0 -0.011 0.236 0.000 0.000 0.236
H21 C2 #4 C3 #5 H32 5 22 22 5 0 155.174 0.086 0.000 0.000 0.236
H22 C2 #4 C3 #5 H31 5 22 22 5 0 -155.169 0.086 0.000 0.000 0.236
H22 C2 #4 C3 #5 H32 5 22 22 5 0 0.016 0.236 0.000 0.000 0.236
N1B C2B #11 C3B #12 H31B 10 22 22 5 0 100.967 0.182 0.000 0.000 0.236
N1B C2B #11 C3B #12 H32B 10 22 22 5 0 -103.867 0.196 0.000 0.000 0.236
N1B C3B #12 C2B #11 H21B 10 22 22 5 0 -100.965 0.182 0.000 0.000 0.236
N1B C3B #12 C2B #11 H22B 10 22 22 5 0 103.861 0.196 0.000 0.000 0.236
C2B N1B #10 C3B #12 H31B 22 10 22 5 0 -111.362 0.000 0.000 0.000 0.000
C2B N1B #10 C3B #12 H32B 22 10 22 5 0 110.028 0.000 0.000 0.000 0.000
C3B N1B #10 C2B #11 H21B 22 10 22 5 0 111.371 0.000 0.000 0.000 0.000
C3B N1B #10 C2B #11 H22B 22 10 22 5 0 -110.032 0.000 0.000 0.000 0.000
H21B C2B #11 C3B #12 H31B 5 22 22 5 0 0.003 0.236 0.000 0.000 0.236
H21B C2B #11 C3B #12 H32B 5 22 22 5 0 155.169 0.086 0.000 0.000 0.236
H22B C2B #11 C3B #12 H31B 5 22 22 5 0 -155.172 0.086 0.000 0.000 0.236
H22B C2B #11 C3B #12 H32B 5 22 22 5 0 -0.006 0.236 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 19.9614
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.377 5.599 14.052 -8.453 2.620 17.158
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066
C3 #5 O1 #1 2.920 0.668 1.362 -0.695 2.437 3.776 0.066
H21 #6 C1 #2 3.293 -0.010 0.094 -0.104 5.141 3.633 0.027
H22 #7 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H22 #7 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027
H31 #8 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027
H31 #8 H21 #6 2.545 0.026 0.144 -0.118 0.960 2.970 0.022
H31 #8 H22 #7 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32 #9 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H32 #9 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027
H32 #9 H21 #6 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32 #9 H22 #7 2.539 0.028 0.148 -0.120 0.962 2.970 0.022
N1B #10 C2 #4 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
N1B #10 C3 #5 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
N1B #10 H22 #7 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
N1B #10 H32 #9 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
C2B #11 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066
C2B #11 N1 #3 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
C3B #12 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066
C3B #12 N1 #3 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
H21B #13 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027
H22B #14 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H22B #14 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027
H22B #14 N1 #3 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
H31B #15 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027
H31B #15 H21B #13 2.545 0.026 0.144 -0.118 0.960 2.970 0.022
H31B #15 H22B #14 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32B #16 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H32B #16 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027
H32B #16 N1 #3 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
H32B #16 H21B #13 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32B #16 H22B #14 2.539 0.028 0.148 -0.120 0.962 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(1R)-2-ACETYL-9-AZABICYCLO(4.2.1)NON-2-ENE HYDROCHLORIDE (C 981051411
New Structure Name/Conformational Index: DIZPUX
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CR N1 #2 NR+ C1 #3 CR C2 #4 CR
C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR
C7 #9 C=C C8 #10 C=C C9 #11 C=OR C10 #12 CR
H11 #13 HNR+ H12 #14 HNR+ H1 #15 HC H21 #16 HC
H22 #17 HC H31 #18 HC H32 #19 HC H4 #20 HC
H51 #21 HC H52 #22 HC H61 #23 HC H62 #24 HC
H7 #25 HC H101 #26 HC H102 #27 HC H103 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 N1 #2 34 C1 #3 1 C2 #4 1
C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1
C7 #9 2 C8 #10 2 C9 #11 3 C10 #12 1
H11 #13 36 H12 #14 36 H1 #15 5 H21 #16 5
H22 #17 5 H31 #18 5 H32 #19 5 H4 #20 5
H51 #21 5 H52 #22 5 H61 #23 5 H62 #24 5
H7 #25 5 H101 #26 5 H102 #27 5 H103 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 1.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
H11 #13 0.000 H12 #14 0.000 H1 #15 0.000 H21 #16 0.000
H22 #17 0.000 H31 #18 0.000 H32 #19 0.000 H4 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H7 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 N1 #2 -0.906 C1 #3 0.641 C2 #4 0.000
C3 #5 0.000 C4 #6 0.503 C5 #7 0.000 C6 #8 0.138
C7 #9 -0.288 C8 #10 -0.124 C9 #11 0.495 C10 #12 0.061
H11 #13 0.450 H12 #14 0.450 H1 #15 0.000 H21 #16 0.000
H22 #17 0.000 H31 #18 0.000 H32 #19 0.000 H4 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H7 #25 0.150 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 9.74057
Bond Stretching 2.00704
Angle Bending 9.80832
Out-of-Plane Bending 0.01556
Stretch-Bend 0.02090
Bond Torsion
Rotatable Bonds -1.06628
Ring Bonds 1.09061
Total Torsion 0.02433
Nonbonded
vdW Repulsion 44.39442
vdW Attraction -27.35201
Net vdW 17.04241
Electrostatic -19.17799
RMS gradient = 2.85E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C9 #11 7 3 0 1.230 1.222 0.008 0.061 12.950
N1 #2 C1 #3 34 1 0 1.502 1.480 0.022 0.128 3.844
N1 #2 C4 #6 34 1 0 1.490 1.480 0.010 0.027 3.844
N1 #2 H11 #13 34 36 0 1.029 1.028 0.001 0.000 6.163
N1 #2 H12 #14 34 36 0 1.029 1.028 0.001 0.000 6.163
C1 #3 C2 #4 1 1 0 1.536 1.508 0.028 0.227 4.258
C1 #3 C8 #10 1 2 0 1.510 1.482 0.028 0.246 4.539
C1 #3 H1 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 C3 #5 1 1 0 1.528 1.508 0.020 0.118 4.258
C2 #4 H21 #16 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #4 H22 #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #5 C4 #6 1 1 0 1.520 1.508 0.012 0.047 4.258
C3 #5 H31 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #5 H32 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C4 #6 C5 #7 1 1 0 1.530 1.508 0.022 0.148 4.258
C4 #6 H4 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #7 C6 #8 1 1 0 1.533 1.508 0.025 0.180 4.258
C5 #7 H51 #21 1 5 0 1.098 1.093 0.005 0.009 4.766
C5 #7 H52 #22 1 5 0 1.098 1.093 0.005 0.009 4.766
C6 #8 C7 #9 1 2 0 1.505 1.482 0.023 0.165 4.539
C6 #8 H61 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #8 H62 #24 1 5 0 1.098 1.093 0.005 0.010 4.766
C7 #9 C8 #10 2 2 0 1.348 1.333 0.015 0.154 9.505
C7 #9 H7 #25 2 5 0 1.091 1.083 0.008 0.023 5.170
C8 #10 C9 #11 2 3 1 1.503 1.468 0.035 0.366 4.565
C9 #11 C10 #12 3 1 0 1.507 1.492 0.015 0.066 4.190
C10 #12 H101 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #12 H102 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H103 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.0070
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C4 1 34 1 0 106.865 112.251 -5.386 0.569 0.862
C1 N1 #2 H11 1 34 36 0 108.662 111.206 -2.544 0.083 0.576
C1 N1 #2 H12 1 34 36 0 111.133 111.206 -0.073 0.000 0.576
C4 N1 #2 H11 1 34 36 0 110.349 111.206 -0.857 0.009 0.576
C4 N1 #2 H12 1 34 36 0 113.687 111.206 2.481 0.076 0.576
H11 N1 #2 H12 36 34 36 0 106.089 107.787 -1.698 0.037 0.578
N1 C1 #3 C2 34 1 1 0 103.340 106.493 -3.153 0.263 1.179
N1 C1 #3 C8 34 1 2 0 111.079 111.817 -0.738 0.013 1.066
N1 C1 #3 H1 34 1 5 0 105.485 106.224 -0.739 0.010 0.872
C2 C1 #3 C8 1 1 2 0 113.454 109.445 4.009 0.252 0.736
C2 C1 #3 H1 1 1 5 0 109.444 110.549 -1.105 0.017 0.636
C8 C1 #3 H1 2 1 5 0 113.293 110.292 3.001 0.122 0.632
C1 C2 #4 C3 1 1 1 0 106.735 109.608 -2.873 0.157 0.851
C1 C2 #4 H21 1 1 5 0 112.738 110.549 2.189 0.066 0.636
C1 C2 #4 H22 1 1 5 0 110.210 110.549 -0.339 0.002 0.636
C3 C2 #4 H21 1 1 5 0 111.393 110.549 0.844 0.010 0.636
C3 C2 #4 H22 1 1 5 0 109.507 110.549 -1.042 0.015 0.636
H21 C2 #4 H22 5 1 5 0 106.269 108.836 -2.567 0.076 0.516
C2 C3 #5 C4 1 1 1 0 106.126 109.608 -3.482 0.232 0.851
C2 C3 #5 H31 1 1 5 0 112.391 110.549 1.842 0.047 0.636
C2 C3 #5 H32 1 1 5 0 108.902 110.549 -1.647 0.038 0.636
C4 C3 #5 H31 1 1 5 0 113.037 110.549 2.488 0.085 0.636
C4 C3 #5 H32 1 1 5 0 109.536 110.549 -1.013 0.014 0.636
H31 C3 #5 H32 5 1 5 0 106.799 108.836 -2.037 0.048 0.516
N1 C4 #6 C3 34 1 1 0 102.690 106.493 -3.803 0.384 1.179
N1 C4 #6 C5 34 1 1 0 110.047 106.493 3.554 0.318 1.179
N1 C4 #6 H4 34 1 5 0 106.872 106.224 0.648 0.008 0.872
C3 C4 #6 C5 1 1 1 0 115.628 109.608 6.020 0.648 0.851
C3 C4 #6 H4 1 1 5 0 111.571 110.549 1.022 0.014 0.636
C5 C4 #6 H4 1 1 5 0 109.511 110.549 -1.038 0.015 0.636
C4 C5 #7 C6 1 1 1 0 117.621 109.608 8.013 1.131 0.851
C4 C5 #7 H51 1 1 5 0 107.614 110.549 -2.935 0.123 0.636
C4 C5 #7 H52 1 1 5 0 109.124 110.549 -1.425 0.029 0.636
C6 C5 #7 H51 1 1 5 0 107.117 110.549 -3.432 0.168 0.636
C6 C5 #7 H52 1 1 5 0 108.947 110.549 -1.602 0.036 0.636
H51 C5 #7 H52 5 1 5 0 105.770 108.836 -3.066 0.109 0.516
C5 C6 #8 C7 1 1 2 0 117.246 109.445 7.801 0.929 0.736
C5 C6 #8 H61 1 1 5 0 110.733 110.549 0.184 0.000 0.636
C5 C6 #8 H62 1 1 5 0 106.807 110.549 -3.742 0.200 0.636
C7 C6 #8 H61 2 1 5 0 108.921 110.292 -1.371 0.026 0.632
C7 C6 #8 H62 2 1 5 0 107.146 110.292 -3.146 0.140 0.632
H61 C6 #8 H62 5 1 5 0 105.240 108.836 -3.596 0.150 0.516
C6 C7 #9 C8 1 2 2 0 126.842 122.141 4.701 0.315 0.672
C6 C7 #9 H7 1 2 5 0 113.061 120.108 -7.047 0.509 0.446
C8 C7 #9 H7 2 2 5 0 120.081 121.004 -0.923 0.010 0.535
C1 C8 #10 C7 1 2 2 0 124.988 122.141 2.847 0.117 0.672
C1 C8 #10 C9 1 2 3 1 114.071 116.104 -2.033 0.064 0.698
C7 C8 #10 C9 2 2 3 1 120.932 111.297 9.635 1.035 0.545
O1 C9 #11 C8 7 3 2 1 118.135 122.623 -4.488 0.426 0.936
O1 C9 #11 C10 7 3 1 0 121.403 124.410 -3.007 0.190 0.938
C8 C9 #11 C10 2 3 1 1 120.448 116.853 3.595 0.305 1.106
C9 C10 #12 H101 3 1 5 0 109.103 108.385 0.718 0.007 0.650
C9 C10 #12 H102 3 1 5 0 109.986 108.385 1.601 0.036 0.650
C9 C10 #12 H103 3 1 5 0 110.505 108.385 2.120 0.063 0.650
H101 C10 #12 H102 5 1 5 0 108.808 108.836 -0.028 0.000 0.516
H101 C10 #12 H103 5 1 5 0 107.576 108.836 -1.260 0.018 0.516
H102 C10 #12 H103 5 1 5 0 110.798 108.836 1.962 0.043 0.516
TOTAL ANGLE STRAIN ENERGY = 9.8083
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C4 1 34 1 0 106.865 -5.386 0.022 -0.060 0.202
C4 N1 #2 C1 1 34 1 0 106.865 -5.386 0.010 -0.027 0.202
C1 N1 #2 H11 1 34 36 0 108.662 -2.544 0.022 -0.022 0.160
H11 N1 #2 C1 36 34 1 0 108.662 -2.544 0.001 0.000 -0.009
C1 N1 #2 H12 1 34 36 0 111.133 -0.073 0.022 -0.001 0.160
H12 N1 #2 C1 36 34 1 0 111.133 -0.073 0.001 0.000 -0.009
C4 N1 #2 H11 1 34 36 0 110.349 -0.857 0.010 -0.003 0.160
H11 N1 #2 C4 36 34 1 0 110.349 -0.857 0.001 0.000 -0.009
C4 N1 #2 H12 1 34 36 0 113.687 2.481 0.010 0.010 0.160
H12 N1 #2 C4 36 34 1 0 113.687 2.481 0.001 0.000 -0.009
H11 N1 #2 H12 36 34 36 0 106.089 -1.698 0.001 0.000 0.087
H12 N1 #2 H11 36 34 36 0 106.089 -1.698 0.001 0.000 0.087
N1 C1 #3 C2 34 1 1 0 103.340 -3.153 0.022 -0.076 0.436
C2 C1 #3 N1 1 1 34 0 103.340 -3.153 0.028 -0.052 0.236
N1 C1 #3 C8 34 1 2 0 111.079 -0.738 0.022 -0.012 0.300
C8 C1 #3 N1 2 1 34 0 111.079 -0.738 0.028 -0.016 0.300
N1 C1 #3 H1 34 1 5 0 105.485 -0.739 0.022 -0.014 0.342
H1 C1 #3 N1 5 1 34 0 105.485 -0.739 0.001 0.000 -0.003
C2 C1 #3 C8 1 1 2 0 113.454 4.009 0.028 0.038 0.136
C8 C1 #3 C2 2 1 1 0 113.454 4.009 0.028 0.056 0.197
C2 C1 #3 H1 1 1 5 0 109.444 -1.105 0.028 -0.018 0.227
H1 C1 #3 C2 5 1 1 0 109.444 -1.105 0.001 0.000 0.070
C8 C1 #3 H1 2 1 5 0 113.293 3.001 0.028 0.050 0.234
H1 C1 #3 C8 5 1 2 0 113.293 3.001 0.001 0.000 0.088
C1 C2 #4 C3 1 1 1 0 106.735 -2.873 0.028 -0.042 0.206
C3 C2 #4 C1 1 1 1 0 106.735 -2.873 0.020 -0.030 0.206
C1 C2 #4 H21 1 1 5 0 112.738 2.189 0.028 0.035 0.227
H21 C2 #4 C1 5 1 1 0 112.738 2.189 0.003 0.001 0.070
C1 C2 #4 H22 1 1 5 0 110.210 -0.339 0.028 -0.005 0.227
H22 C2 #4 C1 5 1 1 0 110.210 -0.339 0.004 0.000 0.070
C3 C2 #4 H21 1 1 5 0 111.393 0.844 0.020 0.010 0.227
H21 C2 #4 C3 5 1 1 0 111.393 0.844 0.003 0.000 0.070
C3 C2 #4 H22 1 1 5 0 109.507 -1.042 0.020 -0.012 0.227
H22 C2 #4 C3 5 1 1 0 109.507 -1.042 0.004 -0.001 0.070
H21 C2 #4 H22 5 1 5 0 106.269 -2.567 0.003 -0.002 0.115
H22 C2 #4 H21 5 1 5 0 106.269 -2.567 0.004 -0.003 0.115
C2 C3 #5 C4 1 1 1 0 106.126 -3.482 0.020 -0.036 0.206
C4 C3 #5 C2 1 1 1 0 106.126 -3.482 0.012 -0.023 0.206
C2 C3 #5 H31 1 1 5 0 112.391 1.842 0.020 0.021 0.227
H31 C3 #5 C2 5 1 1 0 112.391 1.842 0.002 0.000 0.070
C2 C3 #5 H32 1 1 5 0 108.902 -1.647 0.020 -0.019 0.227
H32 C3 #5 C2 5 1 1 0 108.902 -1.647 0.004 -0.001 0.070
C4 C3 #5 H31 1 1 5 0 113.037 2.488 0.012 0.018 0.227
H31 C3 #5 C4 5 1 1 0 113.037 2.488 0.002 0.001 0.070
C4 C3 #5 H32 1 1 5 0 109.536 -1.013 0.012 -0.007 0.227
H32 C3 #5 C4 5 1 1 0 109.536 -1.013 0.004 -0.001 0.070
H31 C3 #5 H32 5 1 5 0 106.799 -2.037 0.002 -0.001 0.115
H32 C3 #5 H31 5 1 5 0 106.799 -2.037 0.004 -0.003 0.115
N1 C4 #6 C3 34 1 1 0 102.690 -3.803 0.010 -0.042 0.436
C3 C4 #6 N1 1 1 34 0 102.690 -3.803 0.012 -0.028 0.236
N1 C4 #6 C5 34 1 1 0 110.047 3.554 0.010 0.039 0.436
C5 C4 #6 N1 1 1 34 0 110.047 3.554 0.022 0.047 0.236
N1 C4 #6 H4 34 1 5 0 106.872 0.648 0.010 0.006 0.342
H4 C4 #6 N1 5 1 34 0 106.872 0.648 0.002 0.000 -0.003
C3 C4 #6 C5 1 1 1 0 115.628 6.020 0.012 0.039 0.206
C5 C4 #6 C3 1 1 1 0 115.628 6.020 0.022 0.070 0.206
C3 C4 #6 H4 1 1 5 0 111.571 1.022 0.012 0.007 0.227
H4 C4 #6 C3 5 1 1 0 111.571 1.022 0.002 0.000 0.070
C5 C4 #6 H4 1 1 5 0 109.511 -1.038 0.022 -0.013 0.227
H4 C4 #6 C5 5 1 1 0 109.511 -1.038 0.002 0.000 0.070
C4 C5 #7 C6 1 1 1 0 117.621 8.013 0.022 0.093 0.206
C6 C5 #7 C4 1 1 1 0 117.621 8.013 0.025 0.103 0.206
C4 C5 #7 H51 1 1 5 0 107.614 -2.935 0.022 -0.038 0.227
H51 C5 #7 C4 5 1 1 0 107.614 -2.935 0.005 -0.003 0.070
C4 C5 #7 H52 1 1 5 0 109.124 -1.425 0.022 -0.018 0.227
H52 C5 #7 C4 5 1 1 0 109.124 -1.425 0.005 -0.001 0.070
C6 C5 #7 H51 1 1 5 0 107.117 -3.432 0.025 -0.049 0.227
H51 C5 #7 C6 5 1 1 0 107.117 -3.432 0.005 -0.003 0.070
C6 C5 #7 H52 1 1 5 0 108.947 -1.602 0.025 -0.023 0.227
H52 C5 #7 C6 5 1 1 0 108.947 -1.602 0.005 -0.001 0.070
H51 C5 #7 H52 5 1 5 0 105.770 -3.066 0.005 -0.004 0.115
H52 C5 #7 H51 5 1 5 0 105.770 -3.066 0.005 -0.005 0.115
C5 C6 #8 C7 1 1 2 0 117.246 7.801 0.025 0.066 0.136
C7 C6 #8 C5 2 1 1 0 117.246 7.801 0.023 0.089 0.197
C5 C6 #8 H61 1 1 5 0 110.733 0.184 0.025 0.003 0.227
H61 C6 #8 C5 5 1 1 0 110.733 0.184 0.003 0.000 0.070
C5 C6 #8 H62 1 1 5 0 106.807 -3.742 0.025 -0.053 0.227
H62 C6 #8 C5 5 1 1 0 106.807 -3.742 0.005 -0.004 0.070
C7 C6 #8 H61 2 1 5 0 108.921 -1.371 0.023 -0.019 0.234
H61 C6 #8 C7 5 1 2 0 108.921 -1.371 0.003 -0.001 0.088
C7 C6 #8 H62 2 1 5 0 107.146 -3.146 0.023 -0.042 0.234
H62 C6 #8 C7 5 1 2 0 107.146 -3.146 0.005 -0.004 0.088
H61 C6 #8 H62 5 1 5 0 105.240 -3.596 0.003 -0.003 0.115
H62 C6 #8 H61 5 1 5 0 105.240 -3.596 0.005 -0.006 0.115
C6 C7 #9 C8 1 2 2 0 126.842 4.701 0.023 0.055 0.203
C8 C7 #9 C6 2 2 1 0 126.842 4.701 0.015 0.037 0.207
C6 C7 #9 H7 1 2 5 0 113.061 -7.047 0.023 -0.087 0.215
H7 C7 #9 C6 5 2 1 0 113.061 -7.047 0.008 -0.018 0.128
C8 C7 #9 H7 2 2 5 0 120.081 -0.923 0.015 -0.007 0.207
H7 C7 #9 C8 5 2 2 0 120.081 -0.923 0.008 -0.003 0.157
C1 C8 #10 C7 1 2 2 0 124.988 2.847 0.028 0.041 0.203
C7 C8 #10 C1 2 2 1 0 124.988 2.847 0.015 0.023 0.207
C1 C8 #10 C9 1 2 3 2 114.071 -2.033 0.028 -0.035 0.244
C9 C8 #10 C1 3 2 1 2 114.071 -2.033 0.035 -0.052 0.292
C7 C8 #10 C9 2 2 3 2 120.932 9.635 0.015 0.057 0.155
C9 C8 #10 C7 3 2 2 2 120.932 9.635 0.035 0.094 0.112
O1 C9 #11 C8 7 3 2 1 118.135 -4.488 0.008 -0.073 0.794
C8 C9 #11 O1 2 3 7 1 118.135 -4.488 0.035 -0.083 0.214
O1 C9 #11 C10 7 3 1 0 121.403 -3.007 0.008 -0.053 0.856
C10 C9 #11 O1 1 3 7 0 121.403 -3.007 0.015 -0.017 0.154
C8 C9 #11 C10 2 3 1 2 120.448 3.595 0.035 0.128 0.409
C10 C9 #11 C8 1 3 2 2 120.448 3.595 0.015 0.033 0.246
C9 C10 #12 H101 3 1 5 0 109.103 0.718 0.015 0.004 0.157
H101 C10 #12 C9 5 1 3 0 109.103 0.718 0.001 0.000 0.115
C9 C10 #12 H102 3 1 5 0 109.986 1.601 0.015 0.009 0.157
H102 C10 #12 C9 5 1 3 0 109.986 1.601 0.000 0.000 0.115
C9 C10 #12 H103 3 1 5 0 110.505 2.120 0.015 0.013 0.157
H103 C10 #12 C9 5 1 3 0 110.505 2.120 0.000 0.000 0.115
H101 C10 #12 H102 5 1 5 0 108.808 -0.028 0.001 0.000 0.115
H102 C10 #12 H101 5 1 5 0 108.808 -0.028 0.000 0.000 0.115
H101 C10 #12 H103 5 1 5 0 107.576 -1.260 0.001 0.000 0.115
H103 C10 #12 H101 5 1 5 0 107.576 -1.260 0.000 0.000 0.115
H102 C10 #12 H103 5 1 5 0 110.798 1.962 0.000 0.000 0.115
H103 C10 #12 H102 5 1 5 0 110.798 1.962 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0209
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C6 C7 C8 H7 #25 1 2 2 5 1.348 0.001 0.013
C6 C7 H7 C8 #10 1 2 5 2 -1.172 0.000 0.013
C8 C7 H7 C6 #8 2 2 5 1 1.247 0.000 0.013
C1 C8 C7 C9 #11 1 2 2 3 0.949 0.001 0.026
C1 C8 C9 C7 #9 1 2 3 2 -0.852 0.000 0.026
C7 C8 C9 C1 #3 2 2 3 1 0.907 0.000 0.026
O1 C9 C8 C10 #12 7 3 2 1 1.166 0.004 0.138
O1 C9 C10 C8 #10 7 3 1 2 -1.205 0.004 0.138
C8 C9 C10 O1 #1 2 3 1 7 1.193 0.004 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0156
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C9 #11 C8 #10 C1 7 3 2 1 1 16.123 -0.501 -0.401 2.028 -0.318
O1 C9 #11 C8 #10 C7 7 3 2 2 1 -162.884 0.179 0.362 1.978 0.000
O1 C9 #11 C10 #12 H101 7 3 1 5 0 -15.820 0.800 0.659 -1.407 0.308
O1 C9 #11 C10 #12 H102 7 3 1 5 0 103.456 -0.824 0.659 -1.407 0.308
O1 C9 #11 C10 #12 H103 7 3 1 5 0 -133.901 -0.360 0.659 -1.407 0.308
N1 C1 #3 C2 #4 C3 34 1 1 1 5 -14.334 1.446 0.200 -0.800 1.500
N1 C1 #3 C2 #4 H21 34 1 1 5 0 -136.950 0.073 0.692 -0.530 0.278
N1 C1 #3 C2 #4 H22 34 1 1 5 0 104.499 -0.003 0.692 -0.530 0.278
N1 C1 #3 C8 #10 C7 34 1 2 2 0 56.868 -0.004 0.000 0.000 -0.650
N1 C1 #3 C8 #10 C9 34 1 2 3 2 -122.092 0.000 0.000 0.000 0.000
N1 C4 #6 C3 #5 C2 34 1 1 1 5 28.488 0.815 0.200 -0.800 1.500
N1 C4 #6 C3 #5 H31 34 1 1 5 0 152.118 0.048 0.692 -0.530 0.278
N1 C4 #6 C3 #5 H32 34 1 1 5 0 -88.926 -0.046 0.692 -0.530 0.278
N1 C4 #6 C5 #7 C6 34 1 1 1 0 -70.409 0.099 -0.647 0.550 0.590
N1 C4 #6 C5 #7 H51 34 1 1 5 0 168.616 0.010 0.692 -0.530 0.278
N1 C4 #6 C5 #7 H52 34 1 1 5 0 54.293 0.205 0.692 -0.530 0.278
C1 N1 #2 C4 #6 C3 1 34 1 1 5 -38.719 0.055 0.000 0.000 0.198
C1 N1 #2 C4 #6 C5 1 34 1 1 0 84.931 0.092 0.000 0.000 0.250
C1 N1 #2 C4 #6 H4 1 34 1 5 0 -156.241 0.084 0.000 0.000 0.247
C1 C2 #4 C3 #5 C4 1 1 1 1 5 -8.735 1.199 0.144 -0.547 1.126
C1 C2 #4 C3 #5 H31 1 1 1 5 0 -132.770 -0.001 0.639 -0.630 0.264
C1 C2 #4 C3 #5 H32 1 1 1 5 0 109.101 -0.105 0.639 -0.630 0.264
C1 C8 #10 C7 #9 C6 1 2 2 1 0 1.091 -0.399 -0.403 12.000 0.000
C1 C8 #10 C7 #9 H7 1 2 2 5 0 179.533 0.001 0.000 12.000 0.000
C1 C8 #10 C9 #11 C10 1 2 3 1 1 -165.230 0.209 0.136 1.798 0.630
C2 C1 #3 N1 #2 C4 1 1 34 1 5 33.174 0.083 0.000 0.000 0.198
C2 C1 #3 N1 #2 H11 1 1 34 36 0 -85.898 0.074 0.000 0.000 0.187
C2 C1 #3 N1 #2 H12 1 1 34 36 0 157.733 0.057 0.000 0.000 0.187
C2 C1 #3 C8 #10 C7 1 1 2 2 0 -59.031 -0.173 -0.494 0.274 -0.630
C2 C1 #3 C8 #10 C9 1 1 2 3 2 122.009 0.000 0.000 0.000 0.000
C2 C3 #5 C4 #6 C5 1 1 1 1 0 -91.362 0.909 0.103 0.681 0.332
C2 C3 #5 C4 #6 H4 1 1 1 5 0 142.625 0.015 0.639 -0.630 0.264
C3 C2 #4 C1 #3 C8 1 1 1 2 0 106.050 0.807 -0.295 0.438 0.584
C3 C2 #4 C1 #3 H1 1 1 1 5 0 -126.340 -0.022 0.639 -0.630 0.264
C3 C4 #6 N1 #2 H11 1 1 34 36 0 79.254 0.044 0.000 0.000 0.187
C3 C4 #6 N1 #2 H12 1 1 34 36 0 -161.702 0.040 0.000 0.000 0.187
C3 C4 #6 C5 #7 C6 1 1 1 1 0 45.338 0.479 0.103 0.681 0.332
C3 C4 #6 C5 #7 H51 1 1 1 5 0 -75.636 -0.151 0.639 -0.630 0.264
C3 C4 #6 C5 #7 H52 1 1 1 5 0 170.040 0.004 0.639 -0.630 0.264
C4 N1 #2 C1 #3 C8 1 34 1 2 0 -88.817 0.117 0.000 0.000 0.250
C4 N1 #2 C1 #3 H1 1 34 1 5 0 148.053 0.136 0.000 0.000 0.247
C4 C3 #5 C2 #4 H21 1 1 1 5 0 114.718 -0.075 0.639 -0.630 0.264
C4 C3 #5 C2 #4 H22 1 1 1 5 0 -128.025 -0.016 0.639 -0.630 0.264
C4 C5 #7 C6 #8 C7 1 1 1 2 0 60.409 0.111 -0.295 0.438 0.584
C4 C5 #7 C6 #8 H61 1 1 1 5 0 -65.387 -0.063 0.639 -0.630 0.264
C4 C5 #7 C6 #8 H62 1 1 1 5 0 -179.463 0.000 0.639 -0.630 0.264
C5 C4 #6 N1 #2 H11 1 1 34 36 0 -157.096 0.060 0.000 0.000 0.187
C5 C4 #6 N1 #2 H12 1 1 34 36 0 -38.052 0.055 0.000 0.000 0.187
C5 C4 #6 C3 #5 H31 1 1 1 5 0 32.269 0.526 0.639 -0.630 0.264
C5 C4 #6 C3 #5 H32 1 1 1 5 0 151.224 0.017 0.639 -0.630 0.264
C5 C6 #8 C7 #9 C8 1 1 2 2 0 -45.142 -0.374 -0.494 0.274 -0.630
C5 C6 #8 C7 #9 H7 1 1 2 5 0 136.323 0.307 0.075 0.000 0.358
C6 C5 #7 C4 #6 H4 1 1 1 5 0 172.393 0.002 0.639 -0.630 0.264
C6 C7 #9 C8 #10 C9 1 2 2 3 0 179.984 0.000 0.000 12.000 0.000
C7 C6 #8 C5 #7 H51 2 1 1 5 0 -178.359 0.000 0.321 -0.411 0.144
C7 C6 #8 C5 #7 H52 2 1 1 5 0 -64.381 -0.102 0.321 -0.411 0.144
C7 C8 #10 C1 #3 H1 2 2 1 5 0 175.388 -0.010 0.501 -0.410 -0.535
C7 C8 #10 C9 #11 C10 2 2 3 1 1 15.763 -0.613 -0.325 1.553 -0.487
C8 C1 #3 N1 #2 H11 2 1 34 36 0 152.111 0.111 0.000 0.000 0.250
C8 C1 #3 N1 #2 H12 2 1 34 36 0 35.742 0.088 0.000 0.000 0.250
C8 C1 #3 C2 #4 H21 2 1 1 5 0 -16.565 0.400 0.321 -0.411 0.144
C8 C1 #3 C2 #4 H22 2 1 1 5 0 -135.117 -0.035 0.321 -0.411 0.144
C8 C7 #9 C6 #8 H61 2 2 1 5 0 81.546 -0.267 0.501 -0.410 -0.535
C8 C7 #9 C6 #8 H62 2 2 1 5 0 -165.091 -0.096 0.501 -0.410 -0.535
C8 C9 #11 C10 #12 H101 2 3 1 5 2 165.578 0.016 0.000 0.000 0.115
C8 C9 #11 C10 #12 H102 2 3 1 5 2 -75.146 0.017 0.000 0.000 0.115
C8 C9 #11 C10 #12 H103 2 3 1 5 2 47.497 0.012 0.000 0.000 0.115
C9 C8 #10 C1 #3 H1 3 2 1 5 2 -3.572 -0.107 0.000 0.000 -0.108
C9 C8 #10 C7 #9 H7 3 2 2 5 0 -1.574 0.009 0.000 12.000 0.000
H11 N1 #2 C1 #3 H1 36 34 1 5 0 28.981 0.136 0.000 0.000 0.259
H11 N1 #2 C4 #6 H4 36 34 1 5 0 -38.268 0.075 0.000 0.000 0.259
H12 N1 #2 C1 #3 H1 36 34 1 5 0 -87.388 0.112 0.000 0.000 0.259
H12 N1 #2 C4 #6 H4 36 34 1 5 0 80.776 0.069 0.000 0.000 0.259
H1 C1 #3 C2 #4 H21 5 1 1 5 0 111.045 -0.819 0.284 -1.386 0.314
H1 C1 #3 C2 #4 H22 5 1 1 5 0 -7.507 0.561 0.284 -1.386 0.314
H21 C2 #4 C3 #5 H31 5 1 1 5 0 -9.316 0.541 0.284 -1.386 0.314
H21 C2 #4 C3 #5 H32 5 1 1 5 0 -127.446 -0.516 0.284 -1.386 0.314
H22 C2 #4 C3 #5 H31 5 1 1 5 0 107.940 -0.873 0.284 -1.386 0.314
H22 C2 #4 C3 #5 H32 5 1 1 5 0 -10.189 0.531 0.284 -1.386 0.314
H31 C3 #5 C4 #6 H4 5 1 1 5 0 -93.745 -1.060 0.284 -1.386 0.314
H32 C3 #5 C4 #6 H4 5 1 1 5 0 25.211 0.215 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H51 5 1 1 5 0 51.419 -0.601 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H52 5 1 1 5 0 -62.905 -0.890 0.284 -1.386 0.314
H51 C5 #7 C6 #8 H61 5 1 1 5 0 55.845 -0.724 0.284 -1.386 0.314
H51 C5 #7 C6 #8 H62 5 1 1 5 0 -58.230 -0.784 0.284 -1.386 0.314
H52 C5 #7 C6 #8 H61 5 1 1 5 0 169.823 -0.019 0.284 -1.386 0.314
H52 C5 #7 C6 #8 H62 5 1 1 5 0 55.748 -0.721 0.284 -1.386 0.314
H61 C6 #8 C7 #9 H7 5 1 2 5 0 -96.989 -0.313 -0.523 -0.228 0.208
H62 C6 #8 C7 #9 H7 5 1 2 5 0 16.374 -0.358 -0.523 -0.228 0.208
TOTAL TORSION STRAIN ENERGY = 0.0243
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.202 17.042 44.394 -27.352 -19.178 -1.066
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #2 O1 #1 3.743 -0.070 0.064 -0.133 45.206 3.717 0.070
C1 #3 O1 #1 2.736 1.450 2.467 -1.017 -32.670 3.747 0.067
C2 #4 O1 #1 3.970 -0.060 0.031 -0.091 0.000 3.747 0.067
C5 #7 C1 #3 3.126 0.459 1.065 -0.606 0.000 3.938 0.068
C5 #7 C2 #4 3.309 0.145 0.565 -0.420 0.000 3.938 0.068
C6 #8 N1 #2 3.178 0.317 0.857 -0.540 -9.659 3.914 0.070
C6 #8 C1 #3 3.117 0.482 1.100 -0.618 6.969 3.938 0.068
C6 #8 C2 #4 3.250 0.222 0.694 -0.472 0.000 3.938 0.068
C6 #8 C3 #5 3.084 0.571 1.233 -0.662 0.000 3.938 0.068
C7 #9 O1 #1 3.552 -0.024 0.206 -0.230 11.359 3.916 0.061
C7 #9 N1 #2 3.076 0.907 1.719 -0.813 20.800 4.055 0.068
C7 #9 C2 #4 3.160 0.652 1.344 -0.692 0.000 4.075 0.067
C7 #9 C3 #5 3.637 -0.005 0.274 -0.279 0.000 4.075 0.067
C7 #9 C4 #6 3.230 0.463 1.064 -0.601 -11.009 4.075 0.067
C8 #10 C3 #5 3.439 0.128 0.529 -0.401 0.000 4.075 0.067
C8 #10 C4 #6 3.174 0.609 1.281 -0.673 -4.811 4.075 0.067
C8 #10 C5 #7 3.168 0.625 1.306 -0.680 0.000 4.075 0.067
C9 #11 N1 #2 3.603 -0.037 0.212 -0.249 -30.550 3.938 0.070
C9 #11 C2 #4 3.660 -0.044 0.183 -0.227 0.000 3.961 0.068
C9 #11 C4 #6 4.578 -0.042 0.010 -0.052 17.849 3.961 0.068
C9 #11 C6 #8 3.919 -0.068 0.078 -0.145 4.290 3.961 0.068
C10 #12 C1 #3 3.919 -0.068 0.072 -0.140 2.454 3.938 0.068
C10 #12 C6 #8 4.471 -0.046 0.013 -0.059 0.619 3.938 0.068
C10 #12 C7 #9 2.982 1.416 2.419 -1.003 -1.444 4.075 0.067
H11 #13 C2 #4 2.784 0.052 0.242 -0.190 0.000 3.276 0.033
H11 #13 C3 #5 2.713 0.101 0.326 -0.225 0.000 3.276 0.033
H11 #13 C5 #7 3.344 -0.032 0.025 -0.058 0.000 3.276 0.033
H11 #13 C8 #10 3.317 -0.031 0.043 -0.074 -4.121 3.403 0.031
H12 #14 C2 #4 3.282 -0.033 0.032 -0.065 0.000 3.276 0.033
H12 #14 C3 #5 3.278 -0.033 0.033 -0.066 0.000 3.276 0.033
H12 #14 C5 #7 2.592 0.237 0.539 -0.302 0.000 3.276 0.033
H12 #14 C6 #8 3.287 -0.033 0.032 -0.065 6.189 3.276 0.033
H12 #14 C7 #9 3.034 -0.002 0.130 -0.132 -13.962 3.403 0.031
H12 #14 C8 #10 2.559 0.471 0.868 -0.397 -5.318 3.403 0.031
H12 #14 C9 #11 3.499 -0.029 0.015 -0.044 20.823 3.299 0.033
H1 #15 O1 #1 2.280 1.379 2.136 -0.757 0.000 3.280 0.036
H1 #15 C3 #5 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028
H1 #15 C4 #6 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028
H1 #15 C7 #9 3.437 -0.009 0.084 -0.093 0.000 3.793 0.025
H1 #15 C9 #11 2.583 0.819 1.316 -0.498 0.000 3.633 0.027
H1 #15 H11 #13 2.184 0.181 0.388 -0.208 0.000 2.792 0.021
H1 #15 H12 #14 2.574 -0.013 0.059 -0.072 0.000 2.792 0.021
H21 #16 N1 #2 3.261 -0.016 0.090 -0.106 0.000 3.563 0.030
H21 #16 C4 #6 3.153 0.011 0.144 -0.133 0.000 3.599 0.028
H21 #16 C5 #7 3.620 -0.028 0.026 -0.054 0.000 3.599 0.028
H21 #16 C6 #8 3.106 0.026 0.172 -0.146 0.000 3.599 0.028
H21 #16 C7 #9 2.977 0.200 0.436 -0.236 0.000 3.793 0.025
H21 #16 C8 #10 2.610 1.041 1.589 -0.548 0.000 3.793 0.025
H21 #16 C9 #11 3.646 -0.027 0.026 -0.054 0.000 3.633 0.027
H21 #16 H1 #15 2.869 -0.021 0.033 -0.054 0.000 2.970 0.022
H22 #17 N1 #2 3.011 0.055 0.233 -0.178 0.000 3.563 0.030
H22 #17 C4 #6 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H22 #17 C8 #10 3.366 0.001 0.108 -0.107 0.000 3.793 0.025
H22 #17 H1 #15 2.283 0.240 0.477 -0.237 0.000 2.970 0.022
H31 #18 N1 #2 3.301 -0.020 0.078 -0.098 0.000 3.563 0.030
H31 #18 C1 #3 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028
H31 #18 C5 #7 2.717 0.400 0.746 -0.346 0.000 3.599 0.028
H31 #18 C6 #8 2.999 0.074 0.257 -0.184 0.000 3.599 0.028
H31 #18 C7 #9 3.857 -0.024 0.020 -0.044 0.000 3.793 0.025
H31 #18 C8 #10 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025
H31 #18 H21 #16 2.351 0.154 0.350 -0.197 0.000 2.970 0.022
H31 #18 H22 #17 2.842 -0.020 0.038 -0.057 0.000 2.970 0.022
H32 #19 N1 #2 2.834 0.195 0.458 -0.263 0.000 3.563 0.030
H32 #19 C1 #3 3.106 0.025 0.172 -0.146 0.000 3.599 0.028
H32 #19 C5 #7 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H32 #19 H11 #13 2.796 -0.021 0.021 -0.042 0.000 2.792 0.021
H32 #19 H21 #16 2.936 -0.022 0.025 -0.047 0.000 2.970 0.022
H32 #19 H22 #17 2.257 0.281 0.536 -0.255 0.000 2.970 0.022
H4 #20 C1 #3 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H4 #20 C2 #4 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H4 #20 C6 #8 3.534 -0.028 0.035 -0.063 0.000 3.599 0.028
H4 #20 H11 #13 2.265 0.097 0.262 -0.164 0.000 2.792 0.021
H4 #20 H12 #14 2.570 -0.013 0.060 -0.073 0.000 2.792 0.021
H4 #20 H31 #18 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022
H4 #20 H32 #19 2.334 0.172 0.379 -0.206 0.000 2.970 0.022
H51 #21 N1 #2 3.400 -0.027 0.054 -0.081 0.000 3.563 0.030
H51 #21 C3 #5 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H51 #21 C7 #9 3.489 -0.015 0.070 -0.085 0.000 3.793 0.025
H51 #21 H31 #18 2.732 -0.013 0.062 -0.074 0.000 2.970 0.022
H51 #21 H4 #20 2.404 0.104 0.274 -0.170 0.000 2.970 0.022
H52 #22 N1 #2 2.666 0.478 0.867 -0.389 0.000 3.563 0.030
H52 #22 C1 #3 3.555 -0.028 0.033 -0.061 0.000 3.599 0.028
H52 #22 C3 #5 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H52 #22 C7 #9 2.884 0.319 0.609 -0.290 0.000 3.793 0.025
H52 #22 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H52 #22 H12 #14 2.354 0.042 0.170 -0.128 0.000 2.792 0.021
H52 #22 H4 #20 2.501 0.044 0.175 -0.132 0.000 2.970 0.022
H61 #23 N1 #2 3.692 -0.028 0.019 -0.047 0.000 3.563 0.030
H61 #23 C1 #3 3.392 -0.023 0.059 -0.083 0.000 3.599 0.028
H61 #23 C2 #4 3.027 0.059 0.232 -0.173 0.000 3.599 0.028
H61 #23 C3 #5 2.858 0.189 0.439 -0.250 0.000 3.599 0.028
H61 #23 C4 #6 2.941 0.112 0.321 -0.208 0.000 3.599 0.028
H61 #23 C8 #10 3.006 0.172 0.394 -0.222 0.000 3.793 0.025
H61 #23 H21 #16 2.614 0.006 0.105 -0.099 0.000 2.970 0.022
H61 #23 H31 #18 2.454 0.069 0.218 -0.149 0.000 2.970 0.022
H61 #23 H51 #21 2.445 0.074 0.227 -0.152 0.000 2.970 0.022
H61 #23 H52 #22 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H62 #24 C4 #6 3.514 -0.028 0.038 -0.066 0.000 3.599 0.028
H62 #24 C8 #10 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025
H62 #24 H51 #21 2.402 0.106 0.277 -0.171 0.000 2.970 0.022
H62 #24 H52 #22 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H7 #25 C1 #3 3.519 -0.028 0.037 -0.065 6.712 3.599 0.028
H7 #25 C5 #7 3.432 -0.025 0.051 -0.076 0.000 3.599 0.028
H7 #25 C9 #11 2.690 0.505 0.889 -0.384 6.744 3.633 0.027
H7 #25 C10 #12 2.599 0.698 1.158 -0.460 1.147 3.599 0.028
H7 #25 H61 #23 2.751 -0.015 0.056 -0.071 0.000 2.970 0.022
H7 #25 H62 #24 2.275 0.251 0.494 -0.242 0.000 2.970 0.022
H101 #26 O1 #1 2.523 0.399 0.796 -0.397 0.000 3.280 0.036
H101 #26 C7 #9 4.045 -0.022 0.011 -0.032 0.000 3.793 0.025
H101 #26 C8 #10 3.499 -0.015 0.068 -0.083 0.000 3.793 0.025
H102 #27 O1 #1 3.003 -0.019 0.109 -0.129 0.000 3.280 0.036
H102 #27 C7 #9 3.067 0.121 0.316 -0.195 0.000 3.793 0.025
H102 #27 C8 #10 3.005 0.172 0.395 -0.223 0.000 3.793 0.025
H102 #27 H7 #25 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H103 #28 O1 #1 3.170 -0.035 0.056 -0.090 0.000 3.280 0.036
H103 #28 C7 #9 2.904 0.289 0.567 -0.277 0.000 3.793 0.025
H103 #28 C8 #10 2.822 0.425 0.758 -0.333 0.000 3.793 0.025
H103 #28 H7 #25 2.412 0.098 0.264 -0.167 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIMETHYL OXALATE 981051411
New Structure Name/Conformational Index: DMEOXA01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 COO C2 #2 CR O1 #3 O=CO O2 #4 OC=O
H1 #5 HC H2 #6 HC H3 #7 HC C1B #8 COO
O1B #9 O=CO O2B #10 OC=O C2B #11 CR H1B #12 HC
H2B #13 HC H3B #14 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 1 O1 #3 7 O2 #4 6
H1 #5 5 H2 #6 5 H3 #7 5 C1B #8 3
O1B #9 7 O2B #10 6 C2B #11 1 H1B #12 5
H2B #13 5 H3B #14 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 O2 #4 0.000
H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 C1B #8 0.000
O1B #9 0.000 O2B #10 0.000 C2B #11 0.000 H1B #12 0.000
H2B #13 0.000 H3B #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.720 C2 #2 0.280 O1 #3 -0.570 O2 #4 -0.430
H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 C1B #8 0.720
O1B #9 -0.570 O2B #10 -0.430 C2B #11 0.280 H1B #12 0.000
H2B #13 0.000 H3B #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 53.54773
Bond Stretching 1.12010
Angle Bending 5.47700
Out-of-Plane Bending 0.00000
Stretch-Bend -0.20940
Bond Torsion
Rotatable Bonds -0.44355
Ring Bonds 0.00000
Total Torsion -0.44355
Nonbonded
vdW Repulsion 16.39062
vdW Attraction -8.32561
Net vdW 8.06501
Electrostatic 39.53857
RMS gradient = 2.92E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #3 3 7 0 1.219 1.222 -0.003 0.008 12.950
C1 #1 O2 #4 3 6 0 1.353 1.355 -0.002 0.002 5.801
C1 #1 C1B #8 3 3 1 1.550 1.489 0.061 1.043 4.418
C2 #2 O2 #4 1 6 0 1.427 1.418 0.009 0.026 5.047
C2 #2 H1 #5 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #2 H2 #6 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #2 H3 #7 1 5 0 1.095 1.093 0.002 0.001 4.766
C1B #8 O1B #9 3 7 0 1.219 1.222 -0.003 0.008 12.950
C1B #8 O2B #10 3 6 0 1.353 1.355 -0.002 0.002 5.801
O2B #10 C2B #11 6 1 0 1.427 1.418 0.009 0.026 5.047
C2B #11 H1B #12 1 5 0 1.094 1.093 0.001 0.000 4.766
C2B #11 H2B #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C2B #11 H3B #14 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.1201
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 126.454 124.425 2.029 0.103 1.155
O1 C1 #1 C1B 7 3 3 1 123.844 117.024 6.820 0.892 0.919
O2 C1 #1 C1B 6 3 3 1 109.702 103.030 6.672 0.870 0.935
O2 C2 #2 H1 6 1 5 0 108.088 108.577 -0.489 0.004 0.781
O2 C2 #2 H2 6 1 5 0 110.532 108.577 1.955 0.065 0.781
O2 C2 #2 H3 6 1 5 0 110.537 108.577 1.960 0.065 0.781
H1 C2 #2 H2 5 1 5 0 108.430 108.836 -0.406 0.002 0.516
H1 C2 #2 H3 5 1 5 0 108.433 108.836 -0.403 0.002 0.516
H2 C2 #2 H3 5 1 5 0 110.732 108.836 1.896 0.040 0.516
C1 O2 #4 C2 3 6 1 0 114.046 108.055 5.991 0.696 0.923
C1 C1B #8 O1B 3 3 7 1 123.844 117.024 6.820 0.892 0.919
C1 C1B #8 O2B 3 3 6 1 109.702 103.030 6.672 0.870 0.935
O1B C1B #8 O2B 7 3 6 0 126.454 124.425 2.029 0.103 1.155
C1B O2B #10 C2B 3 6 1 0 114.046 108.055 5.991 0.696 0.923
O2B C2B #11 H1B 6 1 5 0 108.088 108.577 -0.489 0.004 0.781
O2B C2B #11 H2B 6 1 5 0 110.532 108.577 1.955 0.065 0.781
O2B C2B #11 H3B 6 1 5 0 110.537 108.577 1.960 0.065 0.781
H1B C2B #11 H2B 5 1 5 0 108.430 108.836 -0.406 0.002 0.516
H1B C2B #11 H3B 5 1 5 0 108.433 108.836 -0.403 0.002 0.516
H2B C2B #11 H3B 5 1 5 0 110.732 108.836 1.896 0.040 0.516
TOTAL ANGLE STRAIN ENERGY = 5.4770
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 126.454 2.029 -0.003 -0.009 0.578
O2 C1 #1 O1 6 3 7 0 126.454 2.029 -0.002 -0.005 0.494
O1 C1 #1 C1B 7 3 3 1 123.844 6.820 -0.003 -0.044 0.866
C1B C1 #1 O1 3 3 7 1 123.844 6.820 0.061 -0.097 -0.093
O2 C1 #1 C1B 6 3 3 1 109.702 6.672 -0.002 -0.023 0.668
C1B C1 #1 O2 3 3 6 1 109.702 6.672 0.061 0.067 0.066
O2 C2 #2 H1 6 1 5 0 108.088 -0.489 0.009 -0.005 0.436
H1 C2 #2 O2 5 1 6 0 108.088 -0.489 0.001 0.000 0.013
O2 C2 #2 H2 6 1 5 0 110.532 1.955 0.009 0.018 0.436
H2 C2 #2 O2 5 1 6 0 110.532 1.955 0.002 0.000 0.013
O2 C2 #2 H3 6 1 5 0 110.537 1.960 0.009 0.018 0.436
H3 C2 #2 O2 5 1 6 0 110.537 1.960 0.002 0.000 0.013
H1 C2 #2 H2 5 1 5 0 108.430 -0.406 0.001 0.000 0.115
H2 C2 #2 H1 5 1 5 0 108.430 -0.406 0.002 0.000 0.115
H1 C2 #2 H3 5 1 5 0 108.433 -0.403 0.001 0.000 0.115
H3 C2 #2 H1 5 1 5 0 108.433 -0.403 0.002 0.000 0.115
H2 C2 #2 H3 5 1 5 0 110.732 1.896 0.002 0.001 0.115
H3 C2 #2 H2 5 1 5 0 110.732 1.896 0.002 0.001 0.115
C1 O2 #4 C2 3 6 1 0 114.046 5.991 -0.002 -0.008 0.252
C2 O2 #4 C1 1 6 3 0 114.046 5.991 0.009 -0.020 -0.153
C1 C1B #8 O1B 3 3 7 1 123.844 6.820 0.061 -0.097 -0.093
O1B C1B #8 C1 7 3 3 1 123.844 6.820 -0.003 -0.044 0.866
C1 C1B #8 O2B 3 3 6 1 109.702 6.672 0.061 0.067 0.066
O2B C1B #8 C1 6 3 3 1 109.702 6.672 -0.002 -0.023 0.668
O1B C1B #8 O2B 7 3 6 0 126.454 2.029 -0.003 -0.009 0.578
O2B C1B #8 O1B 6 3 7 0 126.454 2.029 -0.002 -0.005 0.494
C1B O2B #10 C2B 3 6 1 0 114.046 5.991 -0.002 -0.008 0.252
C2B O2B #10 C1B 1 6 3 0 114.046 5.991 0.009 -0.020 -0.153
O2B C2B #11 H1B 6 1 5 0 108.088 -0.489 0.009 -0.005 0.436
H1B C2B #11 O2B 5 1 6 0 108.088 -0.489 0.001 0.000 0.013
O2B C2B #11 H2B 6 1 5 0 110.532 1.955 0.009 0.018 0.436
H2B C2B #11 O2B 5 1 6 0 110.532 1.955 0.002 0.000 0.013
O2B C2B #11 H3B 6 1 5 0 110.537 1.960 0.009 0.018 0.436
H3B C2B #11 O2B 5 1 6 0 110.537 1.960 0.002 0.000 0.013
H1B C2B #11 H2B 5 1 5 0 108.430 -0.406 0.001 0.000 0.115
H2B C2B #11 H1B 5 1 5 0 108.430 -0.406 0.002 0.000 0.115
H1B C2B #11 H3B 5 1 5 0 108.433 -0.403 0.001 0.000 0.115
H3B C2B #11 H1B 5 1 5 0 108.433 -0.403 0.002 0.000 0.115
H2B C2B #11 H3B 5 1 5 0 110.732 1.896 0.002 0.001 0.115
H3B C2B #11 H2B 5 1 5 0 110.732 1.896 0.002 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2094
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C1B #8 7 3 6 3 0.000 0.000 0.127
O1 C1 C1B O2 #4 7 3 3 6 0.000 0.000 0.127
O2 C1 C1B O1 #3 6 3 3 7 0.000 0.000 0.127
C1 C1B O1B O2B #10 3 3 7 6 0.000 0.000 0.127
C1 C1B O2B O1B #9 3 3 6 7 0.000 0.000 0.127
O1B C1B O2B C1 #1 7 3 6 3 0.000 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O2 #4 C2 #2 H1 3 6 1 5 0 -179.999 0.000 0.572 0.000 -0.304
C1 O2 #4 C2 #2 H2 3 6 1 5 0 61.482 0.422 0.572 0.000 -0.304
C1 O2 #4 C2 #2 H3 3 6 1 5 0 -61.472 0.422 0.572 0.000 -0.304
C1 C1B #8 O2B #10 C2B 3 3 6 1 2 -179.997 0.000 0.000 5.500 0.000
C2 O2 #4 C1 #1 O1 1 6 3 7 0 -0.006 -0.253 0.682 7.184 -0.935
C2 O2 #4 C1 #1 C1B 1 6 3 3 2 179.997 0.000 0.000 5.500 0.000
O1 C1 #1 C1B #8 O1B 7 3 3 7 1 -180.000 0.000 -0.260 1.084 0.193
O1 C1 #1 C1B #8 O2B 7 3 3 6 1 0.003 -0.813 -0.495 0.793 -0.318
O2 C1 #1 C1B #8 O1B 6 3 3 7 1 -0.003 -0.813 -0.495 0.793 -0.318
O2 C1 #1 C1B #8 O2B 6 3 3 6 1 180.000 0.000 0.269 0.437 0.000
C1B O2B #10 C2B #11 H1B 3 6 1 5 0 179.999 0.000 0.572 0.000 -0.304
C1B O2B #10 C2B #11 H2B 3 6 1 5 0 -61.482 0.422 0.572 0.000 -0.304
C1B O2B #10 C2B #11 H3B 3 6 1 5 0 61.473 0.422 0.572 0.000 -0.304
O1B C1B #8 O2B #10 C2B 7 3 6 1 0 0.006 -0.253 0.682 7.184 -0.935
TOTAL TORSION STRAIN ENERGY = -0.4435
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
47.160 8.065 16.391 -8.326 39.539 -0.444
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 C2 #2 2.678 1.867 3.033 -1.166 -14.571 3.747 0.067
H1 #5 C1 #1 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027
H2 #6 C1 #1 2.636 0.648 1.086 -0.437 0.000 3.633 0.027
H2 #6 O1 #3 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
H3 #7 C1 #1 2.636 0.648 1.086 -0.437 0.000 3.633 0.027
H3 #7 O1 #3 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
C1B #8 C2 #2 3.696 -0.051 0.162 -0.213 13.402 3.961 0.068
O1B #9 C2 #2 4.124 -0.052 0.019 -0.071 -12.697 3.747 0.067
O1B #9 O1 #3 3.543 -0.075 0.063 -0.139 22.519 3.493 0.076
O1B #9 O2 #4 2.698 0.906 1.770 -0.864 22.217 3.526 0.076
O2B #10 O1 #3 2.698 0.906 1.770 -0.864 22.217 3.526 0.076
O2B #10 O2 #4 3.543 -0.076 0.081 -0.157 12.817 3.558 0.076
C2B #11 C1 #1 3.696 -0.051 0.162 -0.213 13.402 3.961 0.068
C2B #11 O1 #3 4.124 -0.052 0.019 -0.071 -12.697 3.747 0.067
C2B #11 O1B #9 2.678 1.867 3.033 -1.166 -14.571 3.747 0.067
H1B #12 C1B #8 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027
H2B #13 C1B #8 2.636 0.648 1.086 -0.437 0.000 3.633 0.027
H2B #13 O1B #9 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
H3B #14 C1B #8 2.636 0.648 1.086 -0.437 0.000 3.633 0.027
H3B #14 O1B #9 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIPOTASSIUM TETRATHIOTEREPHTHALATE DIHYDRATE (AT -130 DEG.C 981051411
New Structure Name/Conformational Index: DOCCIH
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M C2 #4 CB
C3 #5 CB C4 #6 CB H1 #7 HC H2 #8 HC
C4B #9 CB C3B #10 CB C2B #11 CB H2B #12 HC
H1B #13 HC C1B #14 CS2M S1B #15 S2CM S2B #16 S2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 S2 #2 72 C1 #3 41 C2 #4 37
C3 #5 37 C4 #6 37 H1 #7 5 H2 #8 5
C4B #9 37 C3B #10 37 C2B #11 37 H2B #12 5
H1B #13 5 C1B #14 41 S1B #15 72 S2B #16 72
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 H1 #7 0.000 H2 #8 0.000
C4B #9 0.000 C3B #10 0.000 C2B #11 0.000 H2B #12 0.000
H1B #13 0.000 C1B #14 0.000 S1B #15 -0.500 S2B #16 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.679 C2 #4 -0.179
C3 #5 -0.150 C4 #6 -0.150 H1 #7 0.150 H2 #8 0.150
C4B #9 -0.150 C3B #10 -0.150 C2B #11 -0.179 H2B #12 0.150
H1B #13 0.150 C1B #14 0.679 S1B #15 -0.750 S2B #16 -0.750
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 99.11441
Bond Stretching 3.16020
Angle Bending 1.29306
Out-of-Plane Bending 0.00000
Stretch-Bend 0.11019
Bond Torsion
Rotatable Bonds 14.40000
Ring Bonds 0.00000
Total Torsion 14.40000
Nonbonded
vdW Repulsion 39.81877
vdW Attraction -21.55092
Net vdW 18.26785
Electrostatic 61.88310
RMS gradient = 2.61E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 72 41 0 1.696 1.678 0.018 0.106 4.519
S2 #2 C1 #3 72 41 0 1.696 1.678 0.018 0.105 4.519
C1 #3 C2 #4 41 37 0 1.501 1.468 0.033 0.335 4.537
C2 #4 C3 #5 37 37 0 1.405 1.374 0.031 0.373 5.573
C2 #4 C4 #6 37 37 0 1.406 1.374 0.032 0.374 5.573
C3 #5 H1 #7 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #5 C4B #9 37 37 0 1.401 1.374 0.027 0.283 5.573
C4 #6 H2 #8 37 5 0 1.087 1.084 0.003 0.003 5.306
C4 #6 C3B #10 37 37 0 1.401 1.374 0.027 0.280 5.573
C4B #9 C2B #11 37 37 0 1.405 1.374 0.031 0.372 5.573
C4B #9 H2B #12 37 5 0 1.087 1.084 0.003 0.003 5.306
C3B #10 C2B #11 37 37 0 1.406 1.374 0.032 0.374 5.573
C3B #10 H1B #13 37 5 0 1.087 1.084 0.003 0.003 5.306
C2B #11 C1B #14 37 41 0 1.501 1.468 0.033 0.336 4.537
C1B #14 S1B #15 41 72 0 1.696 1.678 0.018 0.106 4.519
C1B #14 S2B #16 41 72 0 1.696 1.678 0.018 0.105 4.519
TOTAL BOND STRAIN ENERGY = 3.1602
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 126.279 130.128 -3.849 0.304 0.912
S1 C1 #3 C2 72 41 37 0 116.861 114.919 1.942 0.084 1.035
S2 C1 #3 C2 72 41 37 0 116.860 114.919 1.941 0.084 1.035
C1 C2 #4 C3 41 37 37 0 120.841 119.572 1.269 0.031 0.892
C1 C2 #4 C4 41 37 37 0 120.839 119.572 1.267 0.031 0.892
C3 C2 #4 C4 37 37 37 0 118.320 119.977 -1.657 0.041 0.669
C2 C3 #5 H1 37 37 5 0 119.595 120.571 -0.976 0.012 0.563
C2 C3 #5 C4B 37 37 37 0 120.838 119.977 0.861 0.011 0.669
H1 C3 #5 C4B 5 37 37 0 119.567 120.571 -1.004 0.013 0.563
C2 C4 #6 H2 37 37 5 0 119.588 120.571 -0.983 0.012 0.563
C2 C4 #6 C3B 37 37 37 0 120.840 119.977 0.863 0.011 0.669
H2 C4 #6 C3B 5 37 37 0 119.572 120.571 -0.999 0.012 0.563
C3 C4B #9 C2B 37 37 37 0 120.842 119.977 0.865 0.011 0.669
C3 C4B #9 H2B 37 37 5 0 119.570 120.571 -1.001 0.012 0.563
C2B C4B #9 H2B 37 37 5 0 119.588 120.571 -0.983 0.012 0.563
C4 C3B #10 C2B 37 37 37 0 120.842 119.977 0.865 0.011 0.669
C4 C3B #10 H1B 37 37 5 0 119.572 120.571 -0.999 0.012 0.563
C2B C3B #10 H1B 37 37 5 0 119.586 120.571 -0.985 0.012 0.563
C4B C2B #11 C3B 37 37 37 0 118.318 119.977 -1.659 0.041 0.669
C4B C2B #11 C1B 37 37 41 0 120.843 119.572 1.271 0.031 0.892
C3B C2B #11 C1B 37 37 41 0 120.839 119.572 1.267 0.031 0.892
C2B C1B #14 S1B 37 41 72 0 116.861 114.919 1.942 0.084 1.035
C2B C1B #14 S2B 37 41 72 0 116.859 114.919 1.940 0.084 1.035
S1B C1B #14 S2B 72 41 72 0 126.280 130.128 -3.848 0.304 0.912
TOTAL ANGLE STRAIN ENERGY = 1.2931
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 126.279 -3.849 0.018 -0.089 0.500
S2 C1 #3 S1 72 41 72 0 126.279 -3.849 0.018 -0.089 0.500
S1 C1 #3 C2 72 41 37 0 116.861 1.942 0.018 0.045 0.500
C2 C1 #3 S1 37 41 72 0 116.861 1.942 0.033 0.048 0.300
S2 C1 #3 C2 72 41 37 0 116.860 1.941 0.018 0.045 0.500
C2 C1 #3 S2 37 41 72 0 116.860 1.941 0.033 0.048 0.300
C1 C2 #4 C3 41 37 37 0 120.841 1.269 0.033 0.032 0.300
C3 C2 #4 C1 37 37 41 0 120.841 1.269 0.031 0.030 0.300
C1 C2 #4 C4 41 37 37 0 120.839 1.267 0.033 0.032 0.300
C4 C2 #4 C1 37 37 41 0 120.839 1.267 0.032 0.030 0.300
C3 C2 #4 C4 37 37 37 0 118.320 -1.657 0.031 0.054 -0.411
C4 C2 #4 C3 37 37 37 0 118.320 -1.657 0.032 0.054 -0.411
C2 C3 #5 H1 37 37 5 0 119.595 -0.976 0.031 -0.019 0.250
H1 C3 #5 C2 5 37 37 0 119.595 -0.976 0.003 -0.002 0.279
C2 C3 #5 C4B 37 37 37 0 120.838 0.861 0.031 -0.028 -0.411
C4B C3 #5 C2 37 37 37 0 120.838 0.861 0.027 -0.024 -0.411
H1 C3 #5 C4B 5 37 37 0 119.567 -1.004 0.003 -0.002 0.279
C4B C3 #5 H1 37 37 5 0 119.567 -1.004 0.027 -0.017 0.250
C2 C4 #6 H2 37 37 5 0 119.588 -0.983 0.032 -0.019 0.250
H2 C4 #6 C2 5 37 37 0 119.588 -0.983 0.003 -0.002 0.279
C2 C4 #6 C3B 37 37 37 0 120.840 0.863 0.032 -0.028 -0.411
C3B C4 #6 C2 37 37 37 0 120.840 0.863 0.027 -0.024 -0.411
H2 C4 #6 C3B 5 37 37 0 119.572 -0.999 0.003 -0.002 0.279
C3B C4 #6 H2 37 37 5 0 119.572 -0.999 0.027 -0.017 0.250
C3 C4B #9 C2B 37 37 37 0 120.842 0.865 0.027 -0.024 -0.411
C2B C4B #9 C3 37 37 37 0 120.842 0.865 0.031 -0.028 -0.411
C3 C4B #9 H2B 37 37 5 0 119.570 -1.001 0.027 -0.017 0.250
H2B C4B #9 C3 5 37 37 0 119.570 -1.001 0.003 -0.002 0.279
C2B C4B #9 H2B 37 37 5 0 119.588 -0.983 0.031 -0.019 0.250
H2B C4B #9 C2B 5 37 37 0 119.588 -0.983 0.003 -0.002 0.279
C4 C3B #10 C2B 37 37 37 0 120.842 0.865 0.027 -0.024 -0.411
C2B C3B #10 C4 37 37 37 0 120.842 0.865 0.032 -0.028 -0.411
C4 C3B #10 H1B 37 37 5 0 119.572 -0.999 0.027 -0.017 0.250
H1B C3B #10 C4 5 37 37 0 119.572 -0.999 0.003 -0.002 0.279
C2B C3B #10 H1B 37 37 5 0 119.586 -0.985 0.032 -0.020 0.250
H1B C3B #10 C2B 5 37 37 0 119.586 -0.985 0.003 -0.002 0.279
C4B C2B #11 C3B 37 37 37 0 118.318 -1.659 0.031 0.054 -0.411
C3B C2B #11 C4B 37 37 37 0 118.318 -1.659 0.032 0.054 -0.411
C4B C2B #11 C1B 37 37 41 0 120.843 1.271 0.031 0.030 0.300
C1B C2B #11 C4B 41 37 37 0 120.843 1.271 0.033 0.032 0.300
C3B C2B #11 C1B 37 37 41 0 120.839 1.267 0.032 0.030 0.300
C1B C2B #11 C3B 41 37 37 0 120.839 1.267 0.033 0.032 0.300
C2B C1B #14 S1B 37 41 72 0 116.861 1.942 0.033 0.049 0.300
S1B C1B #14 C2B 72 41 37 0 116.861 1.942 0.018 0.045 0.500
C2B C1B #14 S2B 37 41 72 0 116.859 1.940 0.033 0.048 0.300
S2B C1B #14 C2B 72 41 37 0 116.859 1.940 0.018 0.045 0.500
S1B C1B #14 S2B 72 41 72 0 126.280 -3.848 0.018 -0.089 0.500
S2B C1B #14 S1B 72 41 72 0 126.280 -3.848 0.018 -0.088 0.500
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1102
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 S2 C2 #4 72 41 72 37 0.000 0.000 0.180
S1 C1 C2 S2 #2 72 41 37 72 0.000 0.000 0.180
S2 C1 C2 S1 #1 72 41 37 72 0.000 0.000 0.180
C1 C2 C3 C4 #6 41 37 37 37 0.000 0.000 0.035
C1 C2 C4 C3 #5 41 37 37 37 0.000 0.000 0.035
C3 C2 C4 C1 #3 37 37 37 41 0.000 0.000 0.035
C2 C3 H1 C4B #9 37 37 5 37 0.000 0.000 0.015
C2 C3 C4B H1 #7 37 37 37 5 0.000 0.000 0.015
H1 C3 C4B C2 #4 5 37 37 37 0.000 0.000 0.015
C2 C4 H2 C3B #10 37 37 5 37 0.000 0.000 0.015
C2 C4 C3B H2 #8 37 37 37 5 0.000 0.000 0.015
H2 C4 C3B C2 #4 5 37 37 37 0.000 0.000 0.015
C3 C4B C2B H2B #12 37 37 37 5 0.000 0.000 0.015
C3 C4B H2B C2B #11 37 37 5 37 0.000 0.000 0.015
C2B C4B H2B C3 #5 37 37 5 37 0.000 0.000 0.015
C4 C3B C2B H1B #13 37 37 37 5 0.000 0.000 0.015
C4 C3B H1B C2B #11 37 37 5 37 0.000 0.000 0.015
C2B C3B H1B C4 #6 37 37 5 37 0.000 0.000 0.015
C4B C2B C3B C1B #14 37 37 37 41 0.000 0.000 0.035
C4B C2B C1B C3B #10 37 37 41 37 0.000 0.000 0.035
C3B C2B C1B C4B #9 37 37 41 37 0.000 0.000 0.035
C2B C1B S1B S2B #16 37 41 72 72 0.000 0.000 0.180
C2B C1B S2B S1B #15 37 41 72 72 0.000 0.000 0.180
S1B C1B S2B C2B #11 72 41 72 37 0.000 0.000 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #3 C2 #4 C3 72 41 37 37 0 90.000 1.800 0.000 1.800 0.000
S1 C1 #3 C2 #4 C4 72 41 37 37 0 -89.997 1.800 0.000 1.800 0.000
S2 C1 #3 C2 #4 C3 72 41 37 37 0 -89.999 1.800 0.000 1.800 0.000
S2 C1 #3 C2 #4 C4 72 41 37 37 0 90.004 1.800 0.000 1.800 0.000
C1 C2 #4 C3 #5 H1 41 37 37 5 0 0.001 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 C4B 41 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
C1 C2 #4 C4 #6 H2 41 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
C1 C2 #4 C4 #6 C3B 41 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C2 C3 #5 C4B #9 C2B 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C2 C3 #5 C4B #9 H2B 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C2 C4 #6 C3B #10 C2B 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000
C2 C4 #6 C3B #10 H1B 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C3 C2 #4 C4 #6 H2 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C3 C2 #4 C4 #6 C3B 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C3 C4B #9 C2B #11 C3B 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C3 C4B #9 C2B #11 C1B 37 37 37 41 0 -179.997 0.000 0.000 7.000 0.000
C4 C2 #4 C3 #5 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C4 C2 #4 C3 #5 C4B 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C4 C3B #10 C2B #11 C4B 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000
C4 C3B #10 C2B #11 C1B 37 37 37 41 0 179.999 0.000 0.000 7.000 0.000
H1 C3 #5 C4B #9 C2B 5 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
H1 C3 #5 C4B #9 H2B 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
H2 C4 #6 C3B #10 C2B 5 37 37 37 0 179.997 0.000 0.000 7.000 0.000
H2 C4 #6 C3B #10 H1B 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C4B C2B #11 C3B #10 H1B 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C4B C2B #11 C1B #14 S1B 37 37 41 72 0 89.996 1.800 0.000 1.800 0.000
C4B C2B #11 C1B #14 S2B 37 37 41 72 0 -89.999 1.800 0.000 1.800 0.000
C3B C2B #11 C4B #9 H2B 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C3B C2B #11 C1B #14 S1B 37 37 41 72 0 -89.999 1.800 0.000 1.800 0.000
C3B C2B #11 C1B #14 S2B 37 37 41 72 0 90.006 1.800 0.000 1.800 0.000
H2B C4B #9 C2B #11 C1B 5 37 37 41 0 0.003 0.000 0.000 7.000 0.000
H1B C3B #10 C2B #11 C1B 5 37 37 41 0 -0.002 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 14.4000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
94.551 18.268 39.819 -21.551 61.883 14.400
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #5 S1 #1 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
C3 #5 S2 #2 3.560 0.837 1.962 -1.124 7.761 4.478 0.127
C4 #6 S1 #1 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
C4 #6 S2 #2 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
H1 #7 S1 #1 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H1 #7 S2 #2 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H1 #7 C1 #3 2.733 0.410 0.757 -0.346 9.113 3.633 0.027
H1 #7 C4 #6 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H2 #8 S1 #1 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H2 #8 S2 #2 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H2 #8 C1 #3 2.733 0.410 0.757 -0.347 9.114 3.633 0.027
H2 #8 C3 #5 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
C4B #9 S1 #1 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C4B #9 S2 #2 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C4B #9 C1 #3 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067
C4B #9 C4 #6 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
C4B #9 H2 #8 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
C3B #10 S1 #1 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C3B #10 S2 #2 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C3B #10 C1 #3 3.818 -0.050 0.161 -0.211 -6.557 4.095 0.067
C3B #10 C3 #5 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
C3B #10 H1 #7 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
C2B #11 S1 #1 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
C2B #11 S2 #2 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
C2B #11 C1 #3 4.343 -0.060 0.031 -0.091 -9.187 4.095 0.067
C2B #11 C2 #4 2.842 3.353 5.018 -1.664 2.759 4.193 0.068
C2B #11 H1 #7 3.420 -0.007 0.089 -0.097 -1.927 3.793 0.025
C2B #11 H2 #8 3.420 -0.007 0.089 -0.096 -1.927 3.793 0.025
H2B #12 C2 #4 3.420 -0.007 0.089 -0.096 -1.927 3.793 0.025
H2B #12 C4 #6 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H2B #12 H1 #7 2.474 0.057 0.199 -0.142 2.220 2.970 0.022
H2B #12 C3B #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H1B #13 C2 #4 3.420 -0.007 0.089 -0.096 -1.927 3.793 0.025
H1B #13 C3 #5 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H1B #13 H2 #8 2.474 0.057 0.199 -0.142 2.220 2.970 0.022
H1B #13 C4B #9 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
C1B #14 C2 #4 4.343 -0.060 0.031 -0.091 -9.187 4.095 0.067
C1B #14 C3 #5 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067
C1B #14 C4 #6 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067
C1B #14 H2B #12 2.733 0.410 0.757 -0.347 9.114 3.633 0.027
C1B #14 H1B #13 2.733 0.410 0.757 -0.347 9.114 3.633 0.027
S1B #15 C2 #4 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
S1B #15 C3 #5 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S1B #15 C4 #6 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S1B #15 C4B #9 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S1B #15 C3B #10 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S1B #15 H2B #12 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
S1B #15 H1B #13 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
S2B #16 C2 #4 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
S2B #16 C3 #5 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S2B #16 C4 #6 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S2B #16 C4B #9 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S2B #16 C3B #10 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S2B #16 H2B #12 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
S2B #16 H1B #13 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-(5-(3-CYANO-1,2,4-THIADIAZOL-5-YL)-1,5-DICHLORO-2,4-DIAZA 981051411
New Structure Name/Conformational Index: DOCFIK
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 5
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 15
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S10 #1 S N1 #2 N=C C1 #3 C=N CL1 #4 CL
S1 #5 STHI N2 #6 N5A C3 #7 C5B N4 #8 N5B
C5 #9 C5A C6 #10 CSP N7 #11 NSP N1_ #12 N=C
C1_ #13 C=N CL1_ #14 CL S1_ #15 STHI N2_ #16 N5A
C3_ #17 C5B N4_ #18 N5B C5_ #19 C5A C6_ #20 CSP
N7_ #21 NSP
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S10 #1 15 N1 #2 9 C1 #3 3 CL1 #4 12
S1 #5 44 N2 #6 65 C3 #7 64 N4 #8 66
C5 #9 63 C6 #10 4 N7 #11 42 N1_ #12 9
C1_ #13 3 CL1_ #14 12 S1_ #15 44 N2_ #16 65
C3_ #17 64 N4_ #18 66 C5_ #19 63 C6_ #20 4
N7_ #21 42
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S10 #1 0.000 N1 #2 0.000 C1 #3 0.000 CL1 #4 0.000
S1 #5 0.000 N2 #6 0.000 C3 #7 0.000 N4 #8 0.000
C5 #9 0.000 C6 #10 0.000 N7 #11 0.000 N1_ #12 0.000
C1_ #13 0.000 CL1_ #14 0.000 S1_ #15 0.000 N2_ #16 0.000
C3_ #17 0.000 N4_ #18 0.000 C5_ #19 0.000 C6_ #20 0.000
N7_ #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S10 #1 0.140 N1 #2 -0.520 C1 #3 0.744 CL1 #4 -0.209
S1 #5 0.181 N2 #6 -0.510 C3 #7 0.535 N4 #8 -0.565
C5 #9 0.293 C6 #10 0.538 N7 #11 -0.557 N1_ #12 -0.520
C1_ #13 0.744 CL1_ #14 -0.209 S1_ #15 0.181 N2_ #16 -0.510
C3_ #17 0.535 N4_ #18 -0.565 C5_ #19 0.293 C6_ #20 0.538
N7_ #21 -0.557
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 132.94634
Bond Stretching 1.67022
Angle Bending 10.39427
Out-of-Plane Bending 0.00000
Stretch-Bend 0.43271
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 37.94987
vdW Attraction -23.33382
Net vdW 14.61605
Electrostatic 105.83309
RMS gradient = 4.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S10 #1 N1 #2 15 9 0 1.660 1.671 -0.011 0.033 3.791
S10 #1 N1_ #12 15 9 0 1.660 1.671 -0.011 0.034 3.791
N1 #2 C1 #3 9 3 0 1.300 1.290 0.010 0.070 10.077
C1 #3 CL1 #4 3 12 0 1.735 1.715 0.020 0.096 3.449
C1 #3 C5 #9 3 63 1 1.451 1.423 0.028 0.298 5.468
S1 #5 N2 #6 44 65 0 1.672 1.684 -0.012 0.034 3.374
S1 #5 C5 #9 44 63 0 1.717 1.717 0.000 0.000 3.589
N2 #6 C3 #7 65 64 0 1.335 1.335 0.000 0.000 8.258
C3 #7 N4 #8 64 66 0 1.392 1.369 0.023 0.160 4.456
C3 #7 C6 #10 64 4 1 1.437 1.422 0.015 0.089 5.492
N4 #8 C5 #9 66 63 0 1.322 1.313 0.009 0.044 8.326
C6 #10 N7 #11 4 42 0 1.163 1.160 0.003 0.010 16.582
N1_ #12 C1_ #13 9 3 0 1.300 1.290 0.010 0.071 10.077
C1_ #13 CL1_ #14 3 12 0 1.735 1.715 0.020 0.096 3.449
C1_ #13 C5_ #19 3 63 1 1.451 1.423 0.028 0.298 5.468
S1_ #15 N2_ #16 44 65 0 1.672 1.684 -0.012 0.034 3.374
S1_ #15 C5_ #19 44 63 0 1.717 1.717 0.000 0.000 3.589
N2_ #16 C3_ #17 65 64 0 1.335 1.335 0.000 0.000 8.258
C3_ #17 N4_ #18 64 66 0 1.392 1.369 0.023 0.160 4.456
C3_ #17 C6_ #20 64 4 1 1.437 1.422 0.015 0.089 5.492
N4_ #18 C5_ #19 66 63 0 1.322 1.313 0.009 0.044 8.326
C6_ #20 N7_ #21 4 42 0 1.163 1.160 0.003 0.010 16.582
TOTAL BOND STRAIN ENERGY = 1.6702
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S10 #1 N1_ 9 15 9 0 96.878 98.524 -1.646 0.098 1.626
S10 N1 #2 C1 15 9 3 0 120.901 110.780 10.121 2.640 1.265
N1 C1 #3 CL1 9 3 12 0 124.194 118.046 6.148 0.837 1.056
N1 C1 #3 C5 9 3 63 1 119.776 120.054 -0.278 0.002 1.004
CL1 C1 #3 C5 12 3 63 1 116.030 117.217 -1.187 0.030 0.965
N2 S1 #5 C5 65 44 63 0 93.615 94.137 -0.522 0.014 2.261
S1 N2 #6 C3 44 65 64 0 106.175 103.829 2.346 0.170 1.430
N2 C3 #7 N4 65 64 66 0 120.093 115.369 4.724 0.499 1.055
N2 C3 #7 C6 65 64 4 1 119.616 117.401 2.215 0.110 1.036
N4 C3 #7 C6 66 64 4 1 120.291 118.254 2.037 0.091 1.010
C3 N4 #8 C5 64 66 63 0 107.971 103.779 4.192 0.451 1.206
C1 C5 #9 S1 3 63 44 1 122.239 120.481 1.758 0.063 0.935
C1 C5 #9 N4 3 63 66 1 125.614 123.049 2.565 0.135 0.950
S1 C5 #9 N4 44 63 66 0 112.147 114.516 -2.369 0.107 0.854
C3 C6 #10 N7 64 4 42 1 179.542 180.000 -0.458 0.002 0.473
S10 N1_ #12 C1_ 15 9 3 0 120.903 110.780 10.123 2.641 1.265
N1_ C1_ #13 CL1_ 9 3 12 0 124.188 118.046 6.142 0.836 1.056
N1_ C1_ #13 C5_ 9 3 63 1 119.781 120.054 -0.273 0.002 1.004
CL1_ C1_ #13 C5_ 12 3 63 1 116.032 117.217 -1.185 0.030 0.965
N2_ S1_ #15 C5_ 65 44 63 0 93.613 94.137 -0.524 0.014 2.261
S1_ N2_ #16 C3_ 44 65 64 0 106.174 103.829 2.345 0.170 1.430
N2_ C3_ #17 N4_ 65 64 66 0 120.098 115.369 4.729 0.500 1.055
N2_ C3_ #17 C6_ 65 64 4 1 119.618 117.401 2.217 0.110 1.036
N4_ C3_ #17 C6_ 66 64 4 1 120.283 118.254 2.029 0.090 1.010
C3_ N4_ #18 C5_ 64 66 63 0 107.967 103.779 4.188 0.450 1.206
C1_ C5_ #19 S1_ 3 63 44 1 122.236 120.481 1.755 0.062 0.935
C1_ C5_ #19 N4_ 3 63 66 1 125.617 123.049 2.568 0.135 0.950
S1_ C5_ #19 N4_ 44 63 66 0 112.148 114.516 -2.368 0.107 0.854
C3_ C6_ #20 N7_ 64 4 42 1 179.547 180.000 -0.453 0.002 0.473
TOTAL ANGLE STRAIN ENERGY = 10.3943
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S10 #1 N1_ 9 15 9 0 96.878 -1.646 -0.011 0.014 0.300
N1_ S10 #1 N1 9 15 9 0 96.878 -1.646 -0.011 0.014 0.300
S10 N1 #2 C1 15 9 3 0 120.901 10.121 -0.011 -0.139 0.500
C1 N1 #2 S10 3 9 15 0 120.901 10.121 0.010 0.076 0.300
N1 C1 #3 CL1 9 3 12 0 124.194 6.148 0.010 0.046 0.300
CL1 C1 #3 N1 12 3 9 0 124.194 6.148 0.020 0.155 0.500
N1 C1 #3 C5 9 3 63 2 119.776 -0.278 0.010 -0.002 0.300
C5 C1 #3 N1 63 3 9 2 119.776 -0.278 0.028 -0.006 0.300
CL1 C1 #3 C5 12 3 63 2 116.030 -1.187 0.020 -0.030 0.500
C5 C1 #3 CL1 63 3 12 2 116.030 -1.187 0.028 -0.025 0.300
N2 S1 #5 C5 65 44 63 0 93.615 -0.522 -0.012 0.015 0.978
C5 S1 #5 N2 63 44 65 0 93.615 -0.522 0.000 0.000 0.857
S1 N2 #6 C3 44 65 64 0 106.175 2.346 -0.012 -0.056 0.816
C3 N2 #6 S1 64 65 44 0 106.175 2.346 0.000 0.000 0.543
N2 C3 #7 N4 65 64 66 0 120.093 4.724 0.000 0.000 0.406
N4 C3 #7 N2 66 64 65 0 120.093 4.724 0.023 0.018 0.066
N2 C3 #7 C6 65 64 4 1 119.616 2.215 0.000 0.000 0.300
C6 C3 #7 N2 4 64 65 1 119.616 2.215 0.015 0.025 0.300
N4 C3 #7 C6 66 64 4 1 120.291 2.037 0.023 0.035 0.300
C6 C3 #7 N4 4 64 66 1 120.291 2.037 0.015 0.023 0.300
C3 N4 #8 C5 64 66 63 0 107.971 4.192 0.023 -0.042 -0.173
C5 N4 #8 C3 63 66 64 0 107.971 4.192 0.009 0.019 0.213
C1 C5 #9 S1 3 63 44 1 122.239 1.758 0.028 0.038 0.300
S1 C5 #9 C1 44 63 3 1 122.239 1.758 0.000 0.000 0.500
C1 C5 #9 N4 3 63 66 1 125.614 2.565 0.028 0.055 0.300
N4 C5 #9 C1 66 63 3 1 125.614 2.565 0.009 0.017 0.300
S1 C5 #9 N4 44 63 66 0 112.147 -2.369 0.000 0.001 0.542
N4 C5 #9 S1 66 63 44 0 112.147 -2.369 0.009 -0.019 0.365
S10 N1_ #12 C1_ 15 9 3 0 120.903 10.123 -0.011 -0.140 0.500
C1_ N1_ #12 S10 3 9 15 0 120.903 10.123 0.010 0.076 0.300
N1_ C1_ #13 CL1_ 9 3 12 0 124.188 6.142 0.010 0.046 0.300
CL1_ C1_ #13 N1_ 12 3 9 0 124.188 6.142 0.020 0.155 0.500
N1_ C1_ #13 C5_ 9 3 63 2 119.781 -0.273 0.010 -0.002 0.300
C5_ C1_ #13 N1_ 63 3 9 2 119.781 -0.273 0.028 -0.006 0.300
CL1_ C1_ #13 C5_ 12 3 63 2 116.032 -1.185 0.020 -0.030 0.500
C5_ C1_ #13 CL1_ 63 3 12 2 116.032 -1.185 0.028 -0.025 0.300
N2_ S1_ #15 C5_ 65 44 63 0 93.613 -0.524 -0.012 0.015 0.978
C5_ S1_ #15 N2_ 63 44 65 0 93.613 -0.524 0.000 0.000 0.857
S1_ N2_ #16 C3_ 44 65 64 0 106.174 2.345 -0.012 -0.056 0.816
C3_ N2_ #16 S1_ 64 65 44 0 106.174 2.345 0.000 0.000 0.543
N2_ C3_ #17 N4_ 65 64 66 0 120.098 4.729 0.000 -0.001 0.406
N4_ C3_ #17 N2_ 66 64 65 0 120.098 4.729 0.023 0.018 0.066
N2_ C3_ #17 C6_ 65 64 4 1 119.618 2.217 0.000 0.000 0.300
C6_ C3_ #17 N2_ 4 64 65 1 119.618 2.217 0.015 0.026 0.300
N4_ C3_ #17 C6_ 66 64 4 1 120.283 2.029 0.023 0.035 0.300
C6_ C3_ #17 N4_ 4 64 66 1 120.283 2.029 0.015 0.023 0.300
C3_ N4_ #18 C5_ 64 66 63 0 107.967 4.188 0.023 -0.042 -0.173
C5_ N4_ #18 C3_ 63 66 64 0 107.967 4.188 0.009 0.019 0.213
C1_ C5_ #19 S1_ 3 63 44 1 122.236 1.755 0.028 0.037 0.300
S1_ C5_ #19 C1_ 44 63 3 1 122.236 1.755 0.000 0.000 0.500
C1_ C5_ #19 N4_ 3 63 66 1 125.617 2.568 0.028 0.055 0.300
N4_ C5_ #19 C1_ 66 63 3 1 125.617 2.568 0.009 0.017 0.300
S1_ C5_ #19 N4_ 44 63 66 0 112.148 -2.368 0.000 0.000 0.542
N4_ C5_ #19 S1_ 66 63 44 0 112.148 -2.368 0.009 -0.019 0.365
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4327
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 CL1 C5 #9 9 3 12 63 0.000 0.000 0.130
N1 C1 C5 CL1 #4 9 3 63 12 0.000 0.000 0.130
CL1 C1 C5 N1 #2 12 3 63 9 0.000 0.000 0.130
N2 C3 N4 C6 #10 65 64 66 4 0.000 0.000 0.040
N2 C3 C6 N4 #8 65 64 4 66 0.000 0.000 0.040
N4 C3 C6 N2 #6 66 64 4 65 0.000 0.000 0.040
C1 C5 S1 N4 #8 3 63 44 66 0.000 0.000 0.050
C1 C5 N4 S1 #5 3 63 66 44 0.000 0.000 0.050
S1 C5 N4 C1 #3 44 63 66 3 0.000 0.000 0.050
N1_ C1_ CL1_ C5_ #19 9 3 12 63 0.000 0.000 0.130
N1_ C1_ C5_ CL1_ #14 9 3 63 12 0.000 0.000 0.130
CL1_ C1_ C5_ N1_ #12 12 3 63 9 0.000 0.000 0.130
N2_ C3_ N4_ C6_ #20 65 64 66 4 0.000 0.000 0.040
N2_ C3_ C6_ N4_ #18 65 64 4 66 0.000 0.000 0.040
N4_ C3_ C6_ N2_ #16 66 64 4 65 0.000 0.000 0.040
C1_ C5_ S1_ N4_ #18 3 63 44 66 0.000 0.000 0.050
C1_ C5_ N4_ S1_ #15 3 63 66 44 0.000 0.000 0.050
S1_ C5_ N4_ C1_ #13 44 63 66 3 0.000 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S10 N1 #2 C1 #3 CL1 15 9 3 12 0 0.003 0.000 0.000 16.000 0.000
S10 N1 #2 C1 #3 C5 15 9 3 63 0 -179.994 0.000 0.000 16.000 0.000
S10 N1_ #12 C1_ #13 CL1_ 15 9 3 12 0 0.001 0.000 0.000 16.000 0.000
S10 N1_ #12 C1_ #13 C5_ 15 9 3 63 0 -179.999 0.000 0.000 16.000 0.000
N1 S10 #1 N1_ #12 C1_ 9 15 9 3 0 179.998 0.000 0.000 1.423 0.000
N1 C1 #3 C5 #9 S1 9 3 63 44 1 -0.008 0.000 0.000 2.500 0.000
N1 C1 #3 C5 #9 N4 9 3 63 66 1 -179.996 0.000 0.000 2.500 0.000
C1 N1 #2 S10 #1 N1_ 3 9 15 9 0 179.999 0.000 0.000 1.423 0.000
C1 C5 #9 S1 #5 N2 3 63 44 65 0 -179.996 0.000 0.000 7.000 0.000
C1 C5 #9 N4 #8 C3 3 63 66 64 0 179.996 0.000 0.000 7.000 0.000
CL1 C1 #3 C5 #9 S1 12 3 63 44 1 179.996 0.000 0.000 2.500 0.000
CL1 C1 #3 C5 #9 N4 12 3 63 66 1 0.007 0.000 0.000 2.500 0.000
S1 N2 #6 C3 #7 N4 44 65 64 66 0 0.001 0.000 0.000 7.000 0.000
S1 N2 #6 C3 #7 C6 44 65 64 4 0 179.998 0.000 0.000 7.000 0.000
S1 C5 #9 N4 #8 C3 44 63 66 64 0 0.007 0.000 0.000 7.000 0.000
N2 S1 #5 C5 #9 N4 65 44 63 66 0 -0.006 0.000 0.000 7.000 0.000
N2 C3 #7 N4 #8 C5 65 64 66 63 0 -0.005 0.000 0.000 7.000 0.000
C3 N2 #6 S1 #5 C5 64 65 44 63 0 0.003 0.000 0.000 7.000 0.000
C5 N4 #8 C3 #7 C6 63 66 64 4 0 179.997 0.000 0.000 7.000 0.000
N1_ C1_ #13 C5_ #19 S1_ 9 3 63 44 1 -0.003 0.000 0.000 2.500 0.000
N1_ C1_ #13 C5_ #19 N4_ 9 3 63 66 1 -179.997 0.000 0.000 2.500 0.000
C1_ C5_ #19 S1_ #15 N2_ 3 63 44 65 0 -179.999 0.000 0.000 7.000 0.000
C1_ C5_ #19 N4_ #18 C3_ 3 63 66 64 0 179.999 0.000 0.000 7.000 0.000
CL1_ C1_ #13 C5_ #19 S1_ 12 3 63 44 1 179.998 0.000 0.000 2.500 0.000
CL1_ C1_ #13 C5_ #19 N4_ 12 3 63 66 1 0.003 0.000 0.000 2.500 0.000
S1_ N2_ #16 C3_ #17 N4_ 44 65 64 66 0 0.000 0.000 0.000 7.000 0.000
S1_ N2_ #16 C3_ #17 C6_ 44 65 64 4 0 179.997 0.000 0.000 7.000 0.000
S1_ C5_ #19 N4_ #18 C3_ 44 63 66 64 0 0.004 0.000 0.000 7.000 0.000
N2_ S1_ #15 C5_ #19 N4_ 65 44 63 66 0 -0.004 0.000 0.000 7.000 0.000
N2_ C3_ #17 N4_ #18 C5_ 65 64 66 63 0 -0.003 0.000 0.000 7.000 0.000
C3_ N2_ #16 S1_ #15 C5_ 64 65 44 63 0 0.002 0.000 0.000 7.000 0.000
C5_ N4_ #18 C3_ #17 C6_ 63 66 64 4 0 -180.000 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
120.449 14.616 37.950 -23.334 105.833 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL1 #4 S10 #1 3.128 5.129 8.943 -3.814 -2.293 4.240 0.266
S1 #5 S10 #1 4.682 -0.231 0.110 -0.341 1.775 4.369 0.268
S1 #5 N1 #2 3.030 2.572 4.431 -1.859 -7.598 4.127 0.126
S1 #5 CL1 #4 4.342 -0.259 0.196 -0.455 -2.141 4.240 0.266
N2 #6 C1 #3 3.890 -0.069 0.082 -0.151 -23.962 3.938 0.070
C3 #7 N1 #2 4.555 -0.045 0.013 -0.058 -20.059 4.015 0.066
C3 #7 C1 #3 3.607 0.016 0.322 -0.306 27.109 4.095 0.067
C3 #7 CL1 #4 4.403 -0.121 0.062 -0.183 -8.338 4.142 0.136
N4 #8 N1 #2 3.615 -0.070 0.099 -0.169 19.975 3.709 0.071
N4 #8 CL1 #4 3.022 1.243 2.591 -1.348 9.580 3.888 0.131
C5 #9 S10 #1 3.932 -0.075 0.394 -0.469 2.567 4.286 0.134
C6 #10 S1 #5 3.803 -0.006 0.560 -0.565 6.286 4.268 0.133
C6 #10 C5 #9 3.552 0.102 0.489 -0.387 10.906 4.174 0.068
N7 #11 S1 #5 4.948 -0.070 0.013 -0.083 -6.688 4.162 0.130
N7 #11 N2 #6 3.463 -0.002 0.306 -0.308 20.121 3.890 0.072
N7 #11 N4 #8 3.511 -0.052 0.171 -0.223 22.027 3.767 0.070
N7 #11 C5 #9 4.683 -0.042 0.010 -0.053 -11.457 4.055 0.068
N1_ #12 C1 #3 3.744 -0.065 0.113 -0.178 -25.394 3.892 0.069
N1_ #12 CL1 #4 4.694 -0.074 0.014 -0.088 7.607 3.952 0.137
C1_ #13 N1 #2 3.744 -0.065 0.113 -0.178 -25.394 3.892 0.069
CL1_ #14 S10 #1 3.128 5.131 8.945 -3.814 -2.293 4.240 0.266
CL1_ #14 N1 #2 4.694 -0.074 0.014 -0.089 7.607 3.952 0.137
S1_ #15 S10 #1 4.682 -0.231 0.110 -0.341 1.775 4.369 0.268
S1_ #15 N1_ #12 3.030 2.571 4.430 -1.859 -7.598 4.127 0.126
S1_ #15 CL1_ #14 4.342 -0.259 0.196 -0.455 -2.141 4.240 0.266
N2_ #16 C1_ #13 3.890 -0.069 0.082 -0.151 -23.962 3.938 0.070
C3_ #17 N1_ #12 4.555 -0.045 0.013 -0.058 -20.060 4.015 0.066
C3_ #17 C1_ #13 3.607 0.017 0.323 -0.306 27.110 4.095 0.067
C3_ #17 CL1_ #14 4.403 -0.121 0.062 -0.183 -8.338 4.142 0.136
N4_ #18 N1_ #12 3.615 -0.070 0.099 -0.169 19.975 3.709 0.071
N4_ #18 CL1_ #14 3.022 1.243 2.591 -1.348 9.580 3.888 0.131
C5_ #19 S10 #1 3.932 -0.075 0.394 -0.469 2.567 4.286 0.134
C6_ #20 S1_ #15 3.803 -0.006 0.560 -0.565 6.286 4.268 0.133
C6_ #20 C5_ #19 3.552 0.102 0.489 -0.387 10.906 4.174 0.068
N7_ #21 S1_ #15 4.948 -0.070 0.013 -0.083 -6.688 4.162 0.130
N7_ #21 N2_ #16 3.463 -0.002 0.306 -0.308 20.121 3.890 0.072
N7_ #21 N4_ #18 3.511 -0.052 0.171 -0.223 22.027 3.767 0.070
N7_ #21 C5_ #19 4.683 -0.042 0.010 -0.053 -11.457 4.055 0.068
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-(1,2-BIS(HYDROXYIMINO)PROPYL)-3-METHYL-2-PYRIDONE 2-AMINO 981051411
New Structure Name/Conformational Index: DOCWUN
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=O
N2 #5 N=C N3 #6 N=C C1 #7 CR C2 #8 C=ON
C3 #9 C=C C4 #10 C=C C5 #11 C=C C6 #12 C=C
C7 #13 C=N C8 #14 C=N C9 #15 CR H1 #16 HO
H2 #17 HO H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 10
N2 #5 9 N3 #6 9 C1 #7 1 C2 #8 3
C3 #9 2 C4 #10 2 C5 #11 2 C6 #12 2
C7 #13 3 C8 #14 3 C9 #15 1 H1 #16 21
H2 #17 21 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.229
N2 #5 -0.513 N3 #6 -0.513 C1 #7 0.138 C2 #8 0.616
C3 #9 -0.124 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.041
C7 #13 0.510 C8 #14 0.389 C9 #15 0.061 H1 #16 0.400
H2 #17 0.400 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 83.14103
Bond Stretching 2.38129
Angle Bending 7.82382
Out-of-Plane Bending 0.19035
Stretch-Bend 1.23703
Bond Torsion
Rotatable Bonds 11.35687
Ring Bonds 1.25521
Total Torsion 12.61208
Nonbonded
vdW Repulsion 55.14765
vdW Attraction -28.76969
Net vdW 26.37796
Electrostatic 32.51849
RMS gradient = 2.97E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #8 7 3 0 1.232 1.222 0.010 0.083 12.950
O2 #2 N2 #5 6 9 0 1.400 1.395 0.005 0.009 4.491
O2 #2 H1 #16 6 21 0 0.975 0.972 0.003 0.006 7.794
O3 #3 N3 #6 6 9 0 1.398 1.395 0.003 0.003 4.491
O3 #3 H2 #17 6 21 0 0.976 0.972 0.004 0.009 7.794
N1 #4 C2 #8 10 3 0 1.400 1.369 0.031 0.388 5.829
N1 #4 C6 #12 10 2 0 1.392 1.362 0.030 0.380 6.329
N1 #4 C7 #13 10 3 0 1.401 1.369 0.032 0.398 5.829
N2 #5 C8 #14 9 3 0 1.303 1.290 0.013 0.114 10.077
N3 #6 C7 #13 9 3 0 1.305 1.290 0.015 0.155 10.077
C1 #7 C3 #9 1 2 0 1.495 1.482 0.013 0.057 4.539
C1 #7 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #7 H4 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C1 #7 H5 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #8 C3 #9 3 2 1 1.505 1.468 0.037 0.413 4.565
C3 #9 C4 #10 2 2 0 1.341 1.333 0.008 0.043 9.505
C4 #10 C5 #11 2 2 1 1.435 1.430 0.005 0.009 5.310
C4 #10 H6 #21 2 5 0 1.086 1.083 0.003 0.003 5.170
C5 #11 C6 #12 2 2 0 1.337 1.333 0.004 0.011 9.505
C5 #11 H7 #22 2 5 0 1.085 1.083 0.002 0.002 5.170
C6 #12 H8 #23 2 5 0 1.085 1.083 0.002 0.002 5.170
C7 #13 C8 #14 3 3 1 1.518 1.489 0.029 0.256 4.418
C8 #14 C9 #15 3 1 0 1.503 1.492 0.011 0.033 4.190
C9 #15 H9 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #15 H10 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #15 H11 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.3813
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 O2 #2 H1 9 6 21 0 102.500 101.592 0.908 0.020 1.115
N3 O3 #3 H2 9 6 21 0 102.383 101.592 0.791 0.015 1.115
C2 N1 #4 C6 3 10 2 0 120.373 120.703 -0.330 0.002 1.000
C2 N1 #4 C7 3 10 3 0 119.419 120.274 -0.855 0.011 0.709
C6 N1 #4 C7 2 10 3 0 120.069 120.703 -0.634 0.009 1.000
O2 N2 #5 C8 6 9 3 0 110.974 106.872 4.102 0.566 1.579
O3 N3 #6 C7 6 9 3 0 113.739 106.872 6.867 1.554 1.579
C3 C1 #7 H3 2 1 5 0 110.595 110.292 0.303 0.001 0.632
C3 C1 #7 H4 2 1 5 0 111.780 110.292 1.488 0.030 0.632
C3 C1 #7 H5 2 1 5 0 110.500 110.292 0.208 0.001 0.632
H3 C1 #7 H4 5 1 5 0 107.609 108.836 -1.227 0.017 0.516
H3 C1 #7 H5 5 1 5 0 108.641 108.836 -0.195 0.000 0.516
H4 C1 #7 H5 5 1 5 0 107.586 108.836 -1.250 0.018 0.516
O1 C2 #8 N1 7 3 10 0 124.484 127.152 -2.668 0.144 0.907
O1 C2 #8 C3 7 3 2 1 118.401 122.623 -4.222 0.377 0.936
N1 C2 #8 C3 10 3 2 1 116.988 111.721 5.267 0.610 1.042
C1 C3 #9 C2 1 2 3 1 116.891 116.104 0.787 0.009 0.698
C1 C3 #9 C4 1 2 2 0 123.683 122.141 1.542 0.035 0.672
C2 C3 #9 C4 3 2 2 1 119.421 111.297 8.124 0.744 0.545
C3 C4 #10 C5 2 2 2 1 120.798 121.550 -0.752 0.009 0.747
C3 C4 #10 H6 2 2 5 0 121.421 121.004 0.417 0.002 0.535
C5 C4 #10 H6 2 2 5 1 117.776 118.442 -0.666 0.005 0.463
C4 C5 #11 C6 2 2 2 1 120.038 121.550 -1.512 0.038 0.747
C4 C5 #11 H7 2 2 5 1 118.840 118.442 0.398 0.002 0.463
C6 C5 #11 H7 2 2 5 0 121.089 121.004 0.085 0.000 0.535
N1 C6 #12 C5 10 2 2 0 122.341 120.828 1.513 0.050 1.003
N1 C6 #12 H8 10 2 5 0 117.489 114.859 2.630 0.099 0.667
C5 C6 #12 H8 2 2 5 0 120.120 121.004 -0.884 0.009 0.535
N1 C7 #13 N3 10 3 9 0 129.308 120.697 8.611 1.688 1.105
N1 C7 #13 C8 10 3 3 1 115.604 110.421 5.183 0.641 1.129
N3 C7 #13 C8 9 3 3 1 115.043 115.704 -0.661 0.010 1.050
N2 C8 #14 C7 9 3 3 1 117.238 115.704 1.534 0.054 1.050
N2 C8 #14 C9 9 3 1 0 126.101 119.788 6.313 0.817 0.978
C7 C8 #14 C9 3 3 1 1 116.585 114.612 1.973 0.102 1.214
C8 C9 #15 H9 3 1 5 0 109.204 108.385 0.819 0.009 0.650
C8 C9 #15 H10 3 1 5 0 110.590 108.385 2.205 0.068 0.650
C8 C9 #15 H11 3 1 5 0 110.257 108.385 1.872 0.049 0.650
H9 C9 #15 H10 5 1 5 0 108.998 108.836 0.162 0.000 0.516
H9 C9 #15 H11 5 1 5 0 109.432 108.836 0.596 0.004 0.516
H10 C9 #15 H11 5 1 5 0 108.335 108.836 -0.501 0.003 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8238
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 O2 #2 H1 9 6 21 0 102.500 0.908 0.005 0.004 0.300
H1 O2 #2 N2 21 6 9 0 102.500 0.908 0.003 0.001 0.100
N3 O3 #3 H2 9 6 21 0 102.383 0.791 0.003 0.002 0.300
H2 O3 #3 N3 21 6 9 0 102.383 0.791 0.004 0.001 0.100
C2 N1 #4 C6 3 10 2 0 120.373 -0.330 0.031 -0.008 0.300
C6 N1 #4 C2 2 10 3 0 120.373 -0.330 0.030 -0.007 0.300
C2 N1 #4 C7 3 10 3 0 119.419 -0.855 0.031 0.015 -0.219
C7 N1 #4 C2 3 10 3 0 119.419 -0.855 0.032 0.015 -0.219
C6 N1 #4 C7 2 10 3 0 120.069 -0.634 0.030 -0.014 0.300
C7 N1 #4 C6 3 10 2 0 120.069 -0.634 0.032 -0.015 0.300
O2 N2 #5 C8 6 9 3 0 110.974 4.102 0.005 0.016 0.300
C8 N2 #5 O2 3 9 6 0 110.974 4.102 0.013 0.039 0.300
O3 N3 #6 C7 6 9 3 0 113.739 6.867 0.003 0.017 0.300
C7 N3 #6 O3 3 9 6 0 113.739 6.867 0.015 0.077 0.300
C3 C1 #7 H3 2 1 5 0 110.595 0.303 0.013 0.002 0.234
H3 C1 #7 C3 5 1 2 0 110.595 0.303 0.002 0.000 0.088
C3 C1 #7 H4 2 1 5 0 111.780 1.488 0.013 0.012 0.234
H4 C1 #7 C3 5 1 2 0 111.780 1.488 0.002 0.001 0.088
C3 C1 #7 H5 2 1 5 0 110.500 0.208 0.013 0.002 0.234
H5 C1 #7 C3 5 1 2 0 110.500 0.208 0.002 0.000 0.088
H3 C1 #7 H4 5 1 5 0 107.609 -1.227 0.002 -0.001 0.115
H4 C1 #7 H3 5 1 5 0 107.609 -1.227 0.002 -0.001 0.115
H3 C1 #7 H5 5 1 5 0 108.641 -0.195 0.002 0.000 0.115
H5 C1 #7 H3 5 1 5 0 108.641 -0.195 0.002 0.000 0.115
H4 C1 #7 H5 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115
H5 C1 #7 H4 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115
O1 C2 #8 N1 7 3 10 0 124.484 -2.668 0.010 -0.049 0.771
N1 C2 #8 O1 10 3 7 0 124.484 -2.668 0.031 -0.074 0.353
O1 C2 #8 C3 7 3 2 1 118.401 -4.222 0.010 -0.080 0.794
C3 C2 #8 O1 2 3 7 1 118.401 -4.222 0.037 -0.083 0.214
N1 C2 #8 C3 10 3 2 1 116.988 5.267 0.031 0.249 0.600
C3 C2 #8 N1 2 3 10 1 116.988 5.267 0.037 0.145 0.298
C1 C3 #9 C2 1 2 3 2 116.891 0.787 0.013 0.006 0.244
C2 C3 #9 C1 3 2 1 2 116.891 0.787 0.037 0.021 0.292
C1 C3 #9 C4 1 2 2 0 123.683 1.542 0.013 0.011 0.203
C4 C3 #9 C1 2 2 1 0 123.683 1.542 0.008 0.006 0.207
C2 C3 #9 C4 3 2 2 2 119.421 8.124 0.037 0.084 0.112
C4 C3 #9 C2 2 2 3 2 119.421 8.124 0.008 0.025 0.155
C3 C4 #10 C5 2 2 2 1 120.798 -0.752 0.008 -0.003 0.219
C5 C4 #10 C3 2 2 2 1 120.798 -0.752 0.005 -0.002 0.250
C3 C4 #10 H6 2 2 5 0 121.421 0.417 0.008 0.002 0.207
H6 C4 #10 C3 5 2 2 0 121.421 0.417 0.003 0.000 0.157
C5 C4 #10 H6 2 2 5 1 117.776 -0.666 0.005 -0.002 0.267
H6 C4 #10 C5 5 2 2 1 117.776 -0.666 0.003 -0.001 0.159
C4 C5 #11 C6 2 2 2 1 120.038 -1.512 0.005 -0.005 0.250
C6 C5 #11 C4 2 2 2 1 120.038 -1.512 0.004 -0.003 0.219
C4 C5 #11 H7 2 2 5 1 118.840 0.398 0.005 0.001 0.267
H7 C5 #11 C4 5 2 2 1 118.840 0.398 0.002 0.000 0.159
C6 C5 #11 H7 2 2 5 0 121.089 0.085 0.004 0.000 0.207
H7 C5 #11 C6 5 2 2 0 121.089 0.085 0.002 0.000 0.157
N1 C6 #12 C5 10 2 2 0 122.341 1.513 0.030 0.034 0.300
C5 C6 #12 N1 2 2 10 0 122.341 1.513 0.004 0.004 0.300
N1 C6 #12 H8 10 2 5 0 117.489 2.630 0.030 0.059 0.300
H8 C6 #12 N1 5 2 10 0 117.489 2.630 0.002 0.001 0.100
C5 C6 #12 H8 2 2 5 0 120.120 -0.884 0.004 -0.002 0.207
H8 C6 #12 C5 5 2 2 0 120.120 -0.884 0.002 -0.001 0.157
N1 C7 #13 N3 10 3 9 0 129.308 8.611 0.032 0.206 0.300
N3 C7 #13 N1 9 3 10 0 129.308 8.611 0.015 0.096 0.300
N1 C7 #13 C8 10 3 3 1 115.604 5.183 0.032 0.124 0.300
C8 C7 #13 N1 3 3 10 1 115.604 5.183 0.029 0.114 0.300
N3 C7 #13 C8 9 3 3 1 115.043 -0.661 0.015 -0.007 0.300
C8 C7 #13 N3 3 3 9 1 115.043 -0.661 0.029 -0.015 0.300
N2 C8 #14 C7 9 3 3 1 117.238 1.534 0.013 0.015 0.300
C7 C8 #14 N2 3 3 9 1 117.238 1.534 0.029 0.034 0.300
N2 C8 #14 C9 9 3 1 0 126.101 6.313 0.013 0.061 0.300
C9 C8 #14 N2 1 3 9 0 126.101 6.313 0.011 0.051 0.300
C7 C8 #14 C9 3 3 1 2 116.585 1.973 0.029 0.021 0.145
C9 C8 #14 C7 1 3 3 2 116.585 1.973 0.011 0.016 0.303
C8 C9 #15 H9 3 1 5 0 109.204 0.819 0.011 0.003 0.157
H9 C9 #15 C8 5 1 3 0 109.204 0.819 0.000 0.000 0.115
C8 C9 #15 H10 3 1 5 0 110.590 2.205 0.011 0.009 0.157
H10 C9 #15 C8 5 1 3 0 110.590 2.205 0.000 0.000 0.115
C8 C9 #15 H11 3 1 5 0 110.257 1.872 0.011 0.008 0.157
H11 C9 #15 C8 5 1 3 0 110.257 1.872 0.000 0.000 0.115
H9 C9 #15 H10 5 1 5 0 108.998 0.162 0.000 0.000 0.115
H10 C9 #15 H9 5 1 5 0 108.998 0.162 0.000 0.000 0.115
H9 C9 #15 H11 5 1 5 0 109.432 0.596 0.000 0.000 0.115
H11 C9 #15 H9 5 1 5 0 109.432 0.596 0.000 0.000 0.115
H10 C9 #15 H11 5 1 5 0 108.335 -0.501 0.000 0.000 0.115
H11 C9 #15 H10 5 1 5 0 108.335 -0.501 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.2370
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 C7 #13 3 10 2 3 -3.727 -0.006 -0.020
C2 N1 C7 C6 #12 3 10 3 2 3.691 -0.006 -0.020
C6 N1 C7 C2 #8 2 10 3 3 -3.715 -0.006 -0.020
O1 C2 N1 C3 #9 7 3 10 2 -3.708 0.035 0.116
O1 C2 C3 N1 #4 7 3 2 10 3.474 0.031 0.116
N1 C2 C3 O1 #1 10 3 2 7 -3.429 0.030 0.116
C1 C3 C2 C4 #10 1 2 3 2 -0.656 0.000 0.026
C1 C3 C4 C2 #8 1 2 2 3 0.703 0.000 0.026
C2 C3 C4 C1 #7 3 2 2 1 -0.671 0.000 0.026
C3 C4 C5 H6 #21 2 2 2 5 0.718 0.000 0.013
C3 C4 H6 C5 #11 2 2 5 2 -0.723 0.000 0.013
C5 C4 H6 C3 #9 2 2 5 2 0.697 0.000 0.013
C4 C5 C6 H7 #22 2 2 2 5 1.812 0.001 0.013
C4 C5 H7 C6 #12 2 2 5 2 -1.791 0.001 0.013
C6 C5 H7 C4 #10 2 2 5 2 1.832 0.001 0.013
N1 C6 C5 H8 #23 10 2 2 5 -2.302 0.002 0.020
N1 C6 H8 C5 #11 10 2 5 2 2.193 0.002 0.020
C5 C6 H8 N1 #4 2 2 5 10 -2.249 0.002 0.020
N1 C7 N3 C8 #14 10 3 9 3 -2.327 0.015 0.130
N1 C7 C8 N3 #6 10 3 3 9 1.996 0.011 0.130
N3 C7 C8 N1 #4 9 3 3 10 -1.987 0.011 0.130
N2 C8 C7 C9 #15 9 3 3 1 -2.653 0.020 0.130
N2 C8 C9 C7 #13 9 3 1 3 2.920 0.024 0.130
C7 C8 C9 N2 #5 3 3 1 9 -2.638 0.020 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1904
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #8 N1 #4 C6 7 3 10 2 0 174.080 0.064 0.000 6.000 0.000
O1 C2 #8 N1 #4 C7 7 3 10 3 0 -10.200 0.617 0.776 -0.585 -0.145
O1 C2 #8 C3 #9 C1 7 3 2 1 1 5.487 -0.693 -0.401 2.028 -0.318
O1 C2 #8 C3 #9 C4 7 3 2 2 1 -173.760 0.024 0.362 1.978 0.000
O2 N2 #5 C8 #14 C7 6 9 3 3 0 -177.653 0.027 0.000 16.000 0.000
O2 N2 #5 C8 #14 C9 6 9 3 1 0 -0.938 0.004 0.000 16.000 0.000
O3 N3 #6 C7 #13 N1 6 9 3 10 0 -8.958 0.388 0.000 16.000 0.000
O3 N3 #6 C7 #13 C8 6 9 3 3 0 173.610 0.198 0.000 16.000 0.000
N1 C2 #8 C3 #9 C1 10 3 2 1 1 -178.412 0.001 -0.084 2.214 -0.610
N1 C2 #8 C3 #9 C4 10 3 2 2 1 2.341 0.476 0.095 1.583 0.380
N1 C6 #12 C5 #11 C4 10 2 2 2 0 1.081 0.004 0.000 12.000 0.000
N1 C6 #12 C5 #11 H7 10 2 2 5 0 178.965 0.004 0.000 12.000 0.000
N1 C7 #13 C8 #14 N2 10 3 3 9 1 -66.090 0.501 0.000 0.600 0.000
N1 C7 #13 C8 #14 C9 10 3 3 1 1 116.878 0.477 0.000 0.600 0.000
N2 C8 #14 C7 #13 N3 9 3 3 9 1 111.707 0.518 0.000 0.600 0.000
N2 C8 #14 C9 #15 H9 9 3 1 5 0 -72.730 0.397 0.000 0.400 0.300
N2 C8 #14 C9 #15 H10 9 3 1 5 0 167.330 0.051 0.000 0.400 0.300
N2 C8 #14 C9 #15 H11 9 3 1 5 0 47.539 0.249 0.000 0.400 0.300
N3 C7 #13 N1 #4 C2 9 3 10 3 0 147.230 1.758 0.000 6.000 0.000
N3 C7 #13 N1 #4 C6 9 3 10 2 0 -37.036 2.177 0.000 6.000 0.000
N3 C7 #13 C8 #14 C9 9 3 3 1 1 -65.326 0.495 0.000 0.600 0.000
C1 C3 #9 C4 #10 C5 1 2 2 2 0 179.538 0.001 0.000 12.000 0.000
C1 C3 #9 C4 #10 H6 1 2 2 5 0 0.379 0.001 0.000 12.000 0.000
C2 N1 #4 C6 #12 C5 3 10 2 2 0 0.103 0.000 0.000 6.000 0.000
C2 N1 #4 C6 #12 H8 3 10 2 5 0 177.507 0.011 0.000 6.000 0.000
C2 N1 #4 C7 #13 C8 3 10 3 3 2 -35.350 2.008 0.000 6.000 0.000
C2 C3 #9 C1 #7 H3 3 2 1 5 2 -60.700 0.000 0.000 0.000 -0.108
C2 C3 #9 C1 #7 H4 3 2 1 5 2 179.421 0.000 0.000 0.000 -0.108
C2 C3 #9 C1 #7 H5 3 2 1 5 2 59.635 0.000 0.000 0.000 -0.108
C2 C3 #9 C4 #10 C5 3 2 2 2 0 -1.269 0.006 0.000 12.000 0.000
C2 C3 #9 C4 #10 H6 3 2 2 5 0 179.573 0.001 0.000 12.000 0.000
C3 C2 #8 N1 #4 C6 2 3 10 2 2 -1.759 0.006 0.000 6.000 0.000
C3 C2 #8 N1 #4 C7 2 3 10 3 2 173.962 0.066 0.000 6.000 0.000
C3 C4 #10 C5 #11 C6 2 2 2 2 1 -0.439 0.971 0.094 1.621 0.877
C3 C4 #10 C5 #11 H7 2 2 2 5 1 -178.370 0.000 0.317 1.421 -0.870
C4 C3 #9 C1 #7 H3 2 2 1 5 0 118.512 -0.720 0.501 -0.410 -0.535
C4 C3 #9 C1 #7 H4 2 2 1 5 0 -1.367 -0.034 0.501 -0.410 -0.535
C4 C3 #9 C1 #7 H5 2 2 1 5 0 -121.153 -0.714 0.501 -0.410 -0.535
C4 C5 #11 C6 #12 H8 2 2 2 5 0 -176.257 0.051 0.000 12.000 0.000
C5 C6 #12 N1 #4 C7 2 2 10 3 0 -175.590 0.035 0.000 6.000 0.000
C6 N1 #4 C7 #13 C8 2 10 3 3 2 140.383 2.440 0.000 6.000 0.000
C6 C5 #11 C4 #10 H6 2 2 2 5 1 178.750 0.000 0.317 1.421 -0.870
C7 N1 #4 C6 #12 H8 3 10 2 5 0 1.815 0.006 0.000 6.000 0.000
C7 N3 #6 O3 #3 H2 3 9 6 21 0 -176.504 0.013 0.000 3.600 0.000
C7 C8 #14 C9 #15 H9 3 3 1 5 2 104.005 0.372 0.000 0.000 0.446
C7 C8 #14 C9 #15 H10 3 3 1 5 2 -15.935 0.373 0.000 0.000 0.446
C7 C8 #14 C9 #15 H11 3 3 1 5 2 -135.726 0.375 0.000 0.000 0.446
C8 N2 #5 O2 #2 H1 3 9 6 21 0 -178.387 0.003 0.000 3.600 0.000
H6 C4 #10 C5 #11 H7 5 2 2 5 1 0.819 -0.406 -0.406 1.767 0.000
H7 C5 #11 C6 #12 H8 5 2 2 5 0 1.627 0.010 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 12.6121
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
70.253 26.378 55.148 -28.770 32.518 11.357
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.977 -0.053 0.016 -0.069 15.841 3.526 0.076
N1 #4 O2 #2 4.313 -0.045 0.011 -0.056 5.874 3.742 0.071
N1 #4 O3 #3 2.768 1.321 2.322 -1.001 6.820 3.742 0.071
N2 #5 O1 #1 3.286 -0.017 0.270 -0.287 29.108 3.655 0.072
N2 #5 N1 #4 3.025 0.555 1.233 -0.678 9.516 3.841 0.072
N3 #6 O1 #1 3.983 -0.058 0.024 -0.082 24.077 3.655 0.072
N3 #6 N2 #5 3.296 0.045 0.403 -0.358 19.588 3.789 0.072
C1 #7 O1 #1 2.781 1.187 2.105 -0.917 -6.931 3.747 0.067
C1 #7 N1 #4 3.821 -0.069 0.095 -0.164 -2.036 3.914 0.070
C2 #8 O2 #2 4.343 -0.044 0.012 -0.056 -15.683 3.799 0.067
C2 #8 O3 #3 4.022 -0.060 0.032 -0.092 -16.918 3.799 0.067
C2 #8 N2 #5 3.318 0.098 0.488 -0.390 -31.138 3.892 0.069
C2 #8 N3 #6 3.616 -0.049 0.174 -0.223 -21.453 3.892 0.069
C3 #9 N2 #5 4.516 -0.047 0.014 -0.061 4.619 4.015 0.066
C4 #10 O1 #1 3.551 -0.024 0.206 -0.230 5.913 3.916 0.061
C4 #10 N1 #4 2.801 2.771 4.251 -1.480 3.001 4.055 0.068
C5 #11 O1 #1 4.044 -0.058 0.040 -0.099 6.936 3.916 0.061
C5 #11 O3 #3 3.994 -0.062 0.052 -0.114 4.151 3.936 0.063
C5 #11 N3 #6 4.338 -0.056 0.024 -0.080 5.824 4.015 0.066
C5 #11 C1 #7 3.818 -0.052 0.151 -0.204 -1.335 4.075 0.067
C5 #11 C2 #8 2.816 2.856 4.355 -1.499 -8.024 4.095 0.067
C6 #12 O1 #1 3.570 -0.029 0.194 -0.222 1.608 3.916 0.061
C6 #12 O3 #3 2.795 1.895 3.040 -1.146 1.613 3.936 0.063
C6 #12 N2 #5 4.001 -0.066 0.069 -0.136 1.724 4.015 0.066
C6 #12 N3 #6 3.014 1.023 1.873 -0.850 1.710 4.015 0.066
C6 #12 C1 #7 4.285 -0.061 0.035 -0.096 -0.434 4.075 0.067
C6 #12 C3 #9 2.791 4.015 5.884 -1.869 0.445 4.193 0.068
C7 #13 O1 #1 2.800 1.183 2.092 -0.909 -25.401 3.776 0.066
C7 #13 O2 #2 3.647 -0.063 0.113 -0.175 -11.577 3.799 0.067
C7 #13 C3 #9 3.771 -0.041 0.188 -0.229 -4.115 4.095 0.067
C7 #13 C4 #10 4.199 -0.065 0.049 -0.114 -5.979 4.095 0.067
C7 #13 C5 #11 3.656 -0.006 0.274 -0.280 -5.141 4.095 0.067
C8 #14 O1 #1 2.702 1.815 2.956 -1.141 -26.752 3.776 0.066
C8 #14 O3 #3 3.651 -0.063 0.111 -0.174 -8.821 3.799 0.067
C8 #14 C2 #8 2.859 1.818 2.977 -1.159 20.505 3.984 0.068
C8 #14 C3 #9 4.292 -0.062 0.037 -0.098 -3.683 4.095 0.067
C8 #14 C6 #12 3.668 -0.011 0.264 -0.275 -1.068 4.095 0.067
C9 #15 O1 #1 3.070 0.253 0.739 -0.486 -3.701 3.747 0.067
C9 #15 O2 #2 2.691 1.939 3.141 -1.202 -1.868 3.771 0.068
C9 #15 O3 #3 4.313 -0.044 0.012 -0.056 -1.565 3.771 0.068
C9 #15 N1 #4 3.571 -0.034 0.220 -0.254 -0.961 3.914 0.070
C9 #15 N3 #6 3.066 0.478 1.103 -0.625 -2.501 3.867 0.069
C9 #15 C2 #8 3.688 -0.049 0.167 -0.216 3.336 3.961 0.068
H1 #16 C8 #14 3.003 -0.015 0.106 -0.121 12.693 3.299 0.033
H2 #17 C7 #13 3.026 -0.018 0.097 -0.115 16.516 3.299 0.033
H3 #18 O1 #1 2.743 0.088 0.319 -0.231 0.000 3.280 0.036
H3 #18 C2 #8 2.840 0.238 0.509 -0.271 0.000 3.633 0.027
H3 #18 C4 #10 3.205 0.045 0.192 -0.147 0.000 3.793 0.025
H4 #19 C2 #8 3.498 -0.026 0.044 -0.070 0.000 3.633 0.027
H4 #19 C4 #10 2.648 0.896 1.397 -0.501 0.000 3.793 0.025
H5 #20 O1 #1 2.795 0.053 0.258 -0.205 0.000 3.280 0.036
H5 #20 C2 #8 2.831 0.250 0.527 -0.277 0.000 3.633 0.027
H5 #20 C4 #10 3.219 0.040 0.183 -0.143 0.000 3.793 0.025
H6 #21 C1 #7 2.755 0.331 0.648 -0.317 1.841 3.599 0.028
H6 #21 C2 #8 3.465 -0.025 0.050 -0.075 6.542 3.633 0.027
H6 #21 C6 #12 3.361 0.002 0.110 -0.108 -0.449 3.793 0.025
H6 #21 H4 #19 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H7 #22 N1 #4 3.378 -0.026 0.058 -0.084 -2.496 3.563 0.030
H7 #22 C2 #8 3.901 -0.023 0.011 -0.034 7.760 3.633 0.027
H7 #22 C3 #9 3.379 -0.001 0.103 -0.104 -1.349 3.793 0.025
H7 #22 H6 #21 2.465 0.063 0.208 -0.145 2.229 2.970 0.022
H8 #23 O3 #3 2.315 1.324 2.056 -0.732 -7.099 3.325 0.035
H8 #23 N3 #6 2.748 0.240 0.533 -0.293 -9.133 3.489 0.031
H8 #23 C2 #8 3.387 -0.020 0.066 -0.087 6.690 3.633 0.027
H8 #23 C3 #9 3.875 -0.024 0.019 -0.043 -1.571 3.793 0.025
H8 #23 C4 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H8 #23 C7 #13 2.607 0.737 1.206 -0.469 7.171 3.633 0.027
H8 #23 H7 #22 2.442 0.076 0.230 -0.154 2.249 2.970 0.022
H9 #24 O2 #2 2.863 0.035 0.222 -0.187 0.000 3.325 0.035
H9 #24 N2 #5 2.906 0.083 0.288 -0.205 0.000 3.489 0.031
H9 #24 N3 #6 3.303 -0.027 0.062 -0.089 0.000 3.489 0.031
H9 #24 C7 #13 3.170 0.015 0.148 -0.133 0.000 3.633 0.027
H10 #25 O1 #1 2.991 -0.017 0.115 -0.132 0.000 3.280 0.036
H10 #25 N1 #4 3.516 -0.030 0.035 -0.065 0.000 3.563 0.030
H10 #25 N2 #5 3.362 -0.030 0.050 -0.079 0.000 3.489 0.031
H10 #25 N3 #6 2.941 0.061 0.251 -0.189 0.000 3.489 0.031
H10 #25 C2 #8 3.620 -0.027 0.029 -0.056 0.000 3.633 0.027
H10 #25 C7 #13 2.609 0.730 1.197 -0.467 0.000 3.633 0.027
H11 #26 O1 #1 2.994 -0.018 0.113 -0.131 0.000 3.280 0.036
H11 #26 O2 #2 2.542 0.423 0.825 -0.402 0.000 3.325 0.035
H11 #26 N2 #5 2.778 0.200 0.474 -0.273 0.000 3.489 0.031
H11 #26 C2 #8 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H11 #26 C7 #13 3.383 -0.020 0.067 -0.087 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRIS(ETHYLSULFONYL)-AMINE 981051411
New Structure Name/Conformational Index: DODNOZ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NSO2 S1 #2 SO2N O1 #3 O2S O2 #4 O2S
C1 #5 CR C2 #6 CR S2 #7 SO2N O3 #8 O2S
O4 #9 O2S C3 #10 CR C4 #11 CR S3 #12 SO2N
O5 #13 O2S O6 #14 O2S C7 #15 CR C8 #16 CR
H11 #17 HC H12 #18 HC H21 #19 HC H22 #20 HC
H23 #21 HC H31 #22 HC H32 #23 HC H41 #24 HC
H42 #25 HC H43 #26 HC H71 #27 HC H72 #28 HC
H81 #29 HC H82 #30 HC H83 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 S1 #2 18 O1 #3 32 O2 #4 32
C1 #5 1 C2 #6 1 S2 #7 18 O3 #8 32
O4 #9 32 C3 #10 1 C4 #11 1 S3 #12 18
O5 #13 32 O6 #14 32 C7 #15 1 C8 #16 1
H11 #17 5 H12 #18 5 H21 #19 5 H22 #20 5
H23 #21 5 H31 #22 5 H32 #23 5 H41 #24 5
H42 #25 5 H43 #26 5 H71 #27 5 H72 #28 5
H81 #29 5 H82 #30 5 H83 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 S2 #7 0.000 O3 #8 0.000
O4 #9 0.000 C3 #10 0.000 C4 #11 0.000 S3 #12 0.000
O5 #13 0.000 O6 #14 0.000 C7 #15 0.000 C8 #16 0.000
H11 #17 0.000 H12 #18 0.000 H21 #19 0.000 H22 #20 0.000
H23 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000
H42 #25 0.000 H43 #26 0.000 H71 #27 0.000 H72 #28 0.000
H81 #29 0.000 H82 #30 0.000 H83 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.414 S1 #2 1.333 O1 #3 -0.650 O2 #4 -0.650
C1 #5 0.105 C2 #6 0.000 S2 #7 1.333 O3 #8 -0.650
O4 #9 -0.650 C3 #10 0.105 C4 #11 0.000 S3 #12 1.333
O5 #13 -0.650 O6 #14 -0.650 C7 #15 0.105 C8 #16 0.000
H11 #17 0.000 H12 #18 0.000 H21 #19 0.000 H22 #20 0.000
H23 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000
H42 #25 0.000 H43 #26 0.000 H71 #27 0.000 H72 #28 0.000
H81 #29 0.000 H82 #30 0.000 H83 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -309.76323
Bond Stretching 2.05165
Angle Bending 9.21588
Out-of-Plane Bending 0.00000
Stretch-Bend -0.07239
Bond Torsion
Rotatable Bonds -5.35859
Ring Bonds 0.00000
Total Torsion -5.35859
Nonbonded
vdW Repulsion 50.97077
vdW Attraction -38.02641
Net vdW 12.94436
Electrostatic -328.54414
RMS gradient = 4.47E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 S1 #2 43 18 0 1.662 1.710 -0.048 0.615 3.301
N1 #1 S2 #7 43 18 0 1.671 1.710 -0.039 0.399 3.301
N1 #1 S3 #12 43 18 0 1.665 1.710 -0.045 0.530 3.301
S1 #2 O1 #3 18 32 0 1.451 1.450 0.001 0.001 10.748
S1 #2 O2 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #2 C1 #5 18 1 0 1.796 1.772 0.024 0.131 3.258
C1 #5 C2 #6 1 1 0 1.514 1.508 0.006 0.011 4.258
C1 #5 H11 #17 1 5 0 1.090 1.093 -0.003 0.003 4.766
C1 #5 H12 #18 1 5 0 1.097 1.093 0.004 0.004 4.766
C2 #6 H21 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #6 H22 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H23 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
S2 #7 O3 #8 18 32 0 1.450 1.450 0.000 0.000 10.748
S2 #7 O4 #9 18 32 0 1.448 1.450 -0.002 0.002 10.748
S2 #7 C3 #10 18 1 0 1.793 1.772 0.021 0.101 3.258
C3 #10 C4 #11 1 1 0 1.515 1.508 0.007 0.015 4.258
C3 #10 H31 #22 1 5 0 1.089 1.093 -0.004 0.005 4.766
C3 #10 H32 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #11 H41 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766
C4 #11 H42 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #11 H43 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
S3 #12 O5 #13 18 32 0 1.449 1.450 -0.001 0.000 10.748
S3 #12 O6 #14 18 32 0 1.450 1.450 0.000 0.000 10.748
S3 #12 C7 #15 18 1 0 1.801 1.772 0.029 0.192 3.258
C7 #15 C8 #16 1 1 0 1.518 1.508 0.010 0.030 4.258
C7 #15 H71 #27 1 5 0 1.090 1.093 -0.003 0.002 4.766
C7 #15 H72 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766
C8 #16 H81 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #16 H82 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #16 H83 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.0517
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 116.356 120.463 -4.107 0.435 1.144
S1 N1 #1 S3 18 43 18 0 118.031 120.463 -2.432 0.151 1.144
S2 N1 #1 S3 18 43 18 0 116.719 120.463 -3.744 0.361 1.144
N1 S1 #2 O1 43 18 32 0 108.738 108.548 0.190 0.001 1.569
N1 S1 #2 O2 43 18 32 0 108.866 108.548 0.318 0.003 1.569
N1 S1 #2 C1 43 18 1 0 106.803 98.014 8.789 2.303 1.449
O1 S1 #2 O2 32 18 32 0 119.573 120.924 -1.351 0.063 1.569
O1 S1 #2 C1 32 18 1 0 104.306 107.066 -2.760 0.246 1.446
O2 S1 #2 C1 32 18 1 0 107.817 107.066 0.751 0.018 1.446
S1 C1 #5 C2 18 1 1 0 113.596 109.315 4.281 0.426 1.093
S1 C1 #5 H11 18 1 5 0 110.062 106.855 3.207 0.146 0.663
S1 C1 #5 H12 18 1 5 0 105.343 106.855 -1.512 0.034 0.663
C2 C1 #5 H11 1 1 5 0 111.955 110.549 1.406 0.027 0.636
C2 C1 #5 H12 1 1 5 0 109.189 110.549 -1.360 0.026 0.636
H11 C1 #5 H12 5 1 5 0 106.217 108.836 -2.619 0.079 0.516
C1 C2 #6 H21 1 1 5 0 110.129 110.549 -0.420 0.002 0.636
C1 C2 #6 H22 1 1 5 0 111.651 110.549 1.102 0.017 0.636
C1 C2 #6 H23 1 1 5 0 111.177 110.549 0.628 0.005 0.636
H21 C2 #6 H22 5 1 5 0 107.704 108.836 -1.132 0.015 0.516
H21 C2 #6 H23 5 1 5 0 107.991 108.836 -0.845 0.008 0.516
H22 C2 #6 H23 5 1 5 0 108.045 108.836 -0.791 0.007 0.516
N1 S2 #7 O3 43 18 32 0 110.384 108.548 1.836 0.114 1.569
N1 S2 #7 O4 43 18 32 0 109.122 108.548 0.574 0.011 1.569
N1 S2 #7 C3 43 18 1 0 104.586 98.014 6.572 1.309 1.449
O3 S2 #7 O4 32 18 32 0 117.688 120.924 -3.236 0.368 1.569
O3 S2 #7 C3 32 18 1 0 105.659 107.066 -1.407 0.063 1.446
O4 S2 #7 C3 32 18 1 0 108.544 107.066 1.478 0.069 1.446
S2 C3 #10 C4 18 1 1 0 112.818 109.315 3.503 0.287 1.093
S2 C3 #10 H31 18 1 5 0 109.992 106.855 3.137 0.140 0.663
S2 C3 #10 H32 18 1 5 0 105.755 106.855 -1.100 0.018 0.663
C4 C3 #10 H31 1 1 5 0 111.423 110.549 0.874 0.011 0.636
C4 C3 #10 H32 1 1 5 0 109.524 110.549 -1.025 0.015 0.636
H31 C3 #10 H32 5 1 5 0 107.011 108.836 -1.825 0.038 0.516
C3 C4 #11 H41 1 1 5 0 111.562 110.549 1.013 0.014 0.636
C3 C4 #11 H42 1 1 5 0 110.209 110.549 -0.340 0.002 0.636
C3 C4 #11 H43 1 1 5 0 111.226 110.549 0.677 0.006 0.636
H41 C4 #11 H42 5 1 5 0 108.026 108.836 -0.810 0.007 0.516
H41 C4 #11 H43 5 1 5 0 107.694 108.836 -1.142 0.015 0.516
H42 C4 #11 H43 5 1 5 0 107.982 108.836 -0.854 0.008 0.516
N1 S3 #12 O5 43 18 32 0 108.281 108.548 -0.267 0.002 1.569
N1 S3 #12 O6 43 18 32 0 109.224 108.548 0.676 0.016 1.569
N1 S3 #12 C7 43 18 1 0 104.852 98.014 6.838 1.414 1.449
O5 S3 #12 O6 32 18 32 0 117.146 120.924 -3.778 0.504 1.569
O5 S3 #12 C7 32 18 1 0 109.481 107.066 2.415 0.182 1.446
O6 S3 #12 C7 32 18 1 0 107.173 107.066 0.107 0.000 1.446
S3 C7 #15 C8 18 1 1 0 110.911 109.315 1.596 0.060 1.093
S3 C7 #15 H71 18 1 5 0 109.289 106.855 2.434 0.085 0.663
S3 C7 #15 H72 18 1 5 0 107.918 106.855 1.063 0.016 0.663
C8 C7 #15 H71 1 1 5 0 109.275 110.549 -1.274 0.023 0.636
C8 C7 #15 H72 1 1 5 0 109.907 110.549 -0.642 0.006 0.636
H71 C7 #15 H72 5 1 5 0 109.517 108.836 0.681 0.005 0.516
C7 C8 #16 H81 1 1 5 0 111.052 110.549 0.503 0.004 0.636
C7 C8 #16 H82 1 1 5 0 110.305 110.549 -0.244 0.001 0.636
C7 C8 #16 H83 1 1 5 0 111.212 110.549 0.663 0.006 0.636
H81 C8 #16 H82 5 1 5 0 108.233 108.836 -0.603 0.004 0.516
H81 C8 #16 H83 5 1 5 0 107.821 108.836 -1.015 0.012 0.516
H82 C8 #16 H83 5 1 5 0 108.101 108.836 -0.735 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 9.2159
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 116.356 -4.107 -0.048 0.250 0.500
S2 N1 #1 S1 18 43 18 0 116.356 -4.107 -0.039 0.203 0.500
S1 N1 #1 S3 18 43 18 0 118.031 -2.432 -0.048 0.148 0.500
S3 N1 #1 S1 18 43 18 0 118.031 -2.432 -0.045 0.138 0.500
S2 N1 #1 S3 18 43 18 0 116.719 -3.744 -0.039 0.185 0.500
S3 N1 #1 S2 18 43 18 0 116.719 -3.744 -0.045 0.212 0.500
N1 S1 #2 O1 43 18 32 0 108.738 0.190 -0.048 -0.007 0.281
O1 S1 #2 N1 32 18 43 0 108.738 0.190 0.001 0.000 0.384
N1 S1 #2 O2 43 18 32 0 108.866 0.318 -0.048 -0.011 0.281
O2 S1 #2 N1 32 18 43 0 108.866 0.318 -0.001 0.000 0.384
N1 S1 #2 C1 43 18 1 0 106.803 8.789 -0.048 -0.649 0.607
C1 S1 #2 N1 1 18 43 0 106.803 8.789 0.024 -0.004 -0.008
O1 S1 #2 O2 32 18 32 0 119.573 -1.351 0.001 -0.002 0.404
O2 S1 #2 O1 32 18 32 0 119.573 -1.351 -0.001 0.002 0.404
O1 S1 #2 C1 32 18 1 0 104.306 -2.760 0.001 -0.003 0.390
C1 S1 #2 O1 1 18 32 0 104.306 -2.760 0.024 0.015 -0.091
O2 S1 #2 C1 32 18 1 0 107.817 0.751 -0.001 -0.001 0.390
C1 S1 #2 O2 1 18 32 0 107.817 0.751 0.024 -0.004 -0.091
S1 C1 #5 C2 18 1 1 0 113.596 4.281 0.024 0.130 0.500
C2 C1 #5 S1 1 1 18 0 113.596 4.281 0.006 0.019 0.300
S1 C1 #5 H11 18 1 5 0 110.062 3.207 0.024 0.042 0.218
H11 C1 #5 S1 5 1 18 0 110.062 3.207 -0.003 -0.003 0.121
S1 C1 #5 H12 18 1 5 0 105.343 -1.512 0.024 -0.020 0.218
H12 C1 #5 S1 5 1 18 0 105.343 -1.512 0.004 -0.002 0.121
C2 C1 #5 H11 1 1 5 0 111.955 1.406 0.006 0.005 0.227
H11 C1 #5 C2 5 1 1 0 111.955 1.406 -0.003 -0.001 0.070
C2 C1 #5 H12 1 1 5 0 109.189 -1.360 0.006 -0.005 0.227
H12 C1 #5 C2 5 1 1 0 109.189 -1.360 0.004 -0.001 0.070
H11 C1 #5 H12 5 1 5 0 106.217 -2.619 -0.003 0.002 0.115
H12 C1 #5 H11 5 1 5 0 106.217 -2.619 0.004 -0.003 0.115
C1 C2 #6 H21 1 1 5 0 110.129 -0.420 0.006 -0.001 0.227
H21 C2 #6 C1 5 1 1 0 110.129 -0.420 0.001 0.000 0.070
C1 C2 #6 H22 1 1 5 0 111.651 1.102 0.006 0.004 0.227
H22 C2 #6 C1 5 1 1 0 111.651 1.102 0.000 0.000 0.070
C1 C2 #6 H23 1 1 5 0 111.177 0.628 0.006 0.002 0.227
H23 C2 #6 C1 5 1 1 0 111.177 0.628 0.001 0.000 0.070
H21 C2 #6 H22 5 1 5 0 107.704 -1.132 0.001 0.000 0.115
H22 C2 #6 H21 5 1 5 0 107.704 -1.132 0.000 0.000 0.115
H21 C2 #6 H23 5 1 5 0 107.991 -0.845 0.001 0.000 0.115
H23 C2 #6 H21 5 1 5 0 107.991 -0.845 0.001 0.000 0.115
H22 C2 #6 H23 5 1 5 0 108.045 -0.791 0.000 0.000 0.115
H23 C2 #6 H22 5 1 5 0 108.045 -0.791 0.001 0.000 0.115
N1 S2 #7 O3 43 18 32 0 110.384 1.836 -0.039 -0.051 0.281
O3 S2 #7 N1 32 18 43 0 110.384 1.836 0.000 0.000 0.384
N1 S2 #7 O4 43 18 32 0 109.122 0.574 -0.039 -0.016 0.281
O4 S2 #7 N1 32 18 43 0 109.122 0.574 -0.002 -0.001 0.384
N1 S2 #7 C3 43 18 1 0 104.586 6.572 -0.039 -0.395 0.607
C3 S2 #7 N1 1 18 43 0 104.586 6.572 0.021 -0.003 -0.008
O3 S2 #7 O4 32 18 32 0 117.688 -3.236 0.000 0.001 0.404
O4 S2 #7 O3 32 18 32 0 117.688 -3.236 -0.002 0.006 0.404
O3 S2 #7 C3 32 18 1 0 105.659 -1.407 0.000 0.000 0.390
C3 S2 #7 O3 1 18 32 0 105.659 -1.407 0.021 0.007 -0.091
O4 S2 #7 C3 32 18 1 0 108.544 1.478 -0.002 -0.003 0.390
C3 S2 #7 O4 1 18 32 0 108.544 1.478 0.021 -0.007 -0.091
S2 C3 #10 C4 18 1 1 0 112.818 3.503 0.021 0.093 0.500
C4 C3 #10 S2 1 1 18 0 112.818 3.503 0.007 0.019 0.300
S2 C3 #10 H31 18 1 5 0 109.992 3.137 0.021 0.036 0.218
H31 C3 #10 S2 5 1 18 0 109.992 3.137 -0.004 -0.004 0.121
S2 C3 #10 H32 18 1 5 0 105.755 -1.100 0.021 -0.013 0.218
H32 C3 #10 S2 5 1 18 0 105.755 -1.100 0.003 -0.001 0.121
C4 C3 #10 H31 1 1 5 0 111.423 0.874 0.007 0.004 0.227
H31 C3 #10 C4 5 1 1 0 111.423 0.874 -0.004 -0.001 0.070
C4 C3 #10 H32 1 1 5 0 109.524 -1.025 0.007 -0.004 0.227
H32 C3 #10 C4 5 1 1 0 109.524 -1.025 0.003 -0.001 0.070
H31 C3 #10 H32 5 1 5 0 107.011 -1.825 -0.004 0.002 0.115
H32 C3 #10 H31 5 1 5 0 107.011 -1.825 0.003 -0.002 0.115
C3 C4 #11 H41 1 1 5 0 111.562 1.013 0.007 0.004 0.227
H41 C4 #11 C3 5 1 1 0 111.562 1.013 -0.001 0.000 0.070
C3 C4 #11 H42 1 1 5 0 110.209 -0.340 0.007 -0.001 0.227
H42 C4 #11 C3 5 1 1 0 110.209 -0.340 0.001 0.000 0.070
C3 C4 #11 H43 1 1 5 0 111.226 0.677 0.007 0.003 0.227
H43 C4 #11 C3 5 1 1 0 111.226 0.677 0.002 0.000 0.070
H41 C4 #11 H42 5 1 5 0 108.026 -0.810 -0.001 0.000 0.115
H42 C4 #11 H41 5 1 5 0 108.026 -0.810 0.001 0.000 0.115
H41 C4 #11 H43 5 1 5 0 107.694 -1.142 -0.001 0.000 0.115
H43 C4 #11 H41 5 1 5 0 107.694 -1.142 0.002 -0.001 0.115
H42 C4 #11 H43 5 1 5 0 107.982 -0.854 0.001 0.000 0.115
H43 C4 #11 H42 5 1 5 0 107.982 -0.854 0.002 0.000 0.115
N1 S3 #12 O5 43 18 32 0 108.281 -0.267 -0.045 0.009 0.281
O5 S3 #12 N1 32 18 43 0 108.281 -0.267 -0.001 0.000 0.384
N1 S3 #12 O6 43 18 32 0 109.224 0.676 -0.045 -0.022 0.281
O6 S3 #12 N1 32 18 43 0 109.224 0.676 0.000 0.000 0.384
N1 S3 #12 C7 43 18 1 0 104.852 6.838 -0.045 -0.470 0.607
C7 S3 #12 N1 1 18 43 0 104.852 6.838 0.029 -0.004 -0.008
O5 S3 #12 O6 32 18 32 0 117.146 -3.778 -0.001 0.002 0.404
O6 S3 #12 O5 32 18 32 0 117.146 -3.778 0.000 0.001 0.404
O5 S3 #12 C7 32 18 1 0 109.481 2.415 -0.001 -0.001 0.390
C7 S3 #12 O5 1 18 32 0 109.481 2.415 0.029 -0.016 -0.091
O6 S3 #12 C7 32 18 1 0 107.173 0.107 0.000 0.000 0.390
C7 S3 #12 O6 1 18 32 0 107.173 0.107 0.029 -0.001 -0.091
S3 C7 #15 C8 18 1 1 0 110.911 1.596 0.029 0.059 0.500
C8 C7 #15 S3 1 1 18 0 110.911 1.596 0.010 0.012 0.300
S3 C7 #15 H71 18 1 5 0 109.289 2.434 0.029 0.039 0.218
H71 C7 #15 S3 5 1 18 0 109.289 2.434 -0.003 -0.002 0.121
S3 C7 #15 H72 18 1 5 0 107.918 1.063 0.029 0.017 0.218
H72 C7 #15 S3 5 1 18 0 107.918 1.063 -0.001 0.000 0.121
C8 C7 #15 H71 1 1 5 0 109.275 -1.274 0.010 -0.007 0.227
H71 C7 #15 C8 5 1 1 0 109.275 -1.274 -0.003 0.001 0.070
C8 C7 #15 H72 1 1 5 0 109.907 -0.642 0.010 -0.004 0.227
H72 C7 #15 C8 5 1 1 0 109.907 -0.642 -0.001 0.000 0.070
H71 C7 #15 H72 5 1 5 0 109.517 0.681 -0.003 -0.001 0.115
H72 C7 #15 H71 5 1 5 0 109.517 0.681 -0.001 0.000 0.115
C7 C8 #16 H81 1 1 5 0 111.052 0.503 0.010 0.003 0.227
H81 C8 #16 C7 5 1 1 0 111.052 0.503 0.002 0.000 0.070
C7 C8 #16 H82 1 1 5 0 110.305 -0.244 0.010 -0.001 0.227
H82 C8 #16 C7 5 1 1 0 110.305 -0.244 0.001 0.000 0.070
C7 C8 #16 H83 1 1 5 0 111.212 0.663 0.010 0.004 0.227
H83 C8 #16 C7 5 1 1 0 111.212 0.663 0.002 0.000 0.070
H81 C8 #16 H82 5 1 5 0 108.233 -0.603 0.002 0.000 0.115
H82 C8 #16 H81 5 1 5 0 108.233 -0.603 0.001 0.000 0.115
H81 C8 #16 H83 5 1 5 0 107.821 -1.015 0.002 0.000 0.115
H83 C8 #16 H81 5 1 5 0 107.821 -1.015 0.002 0.000 0.115
H82 C8 #16 H83 5 1 5 0 108.101 -0.735 0.001 0.000 0.115
H83 C8 #16 H82 5 1 5 0 108.101 -0.735 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0724
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 S2 S3 #12 18 43 18 18 29.301 0.000 0.000
S1 N1 S3 S2 #7 18 43 18 18 -29.789 0.000 0.000
S2 N1 S3 S1 #2 18 43 18 18 29.403 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 S1 #2 C1 #5 C2 43 18 1 1 0 46.245 0.012 0.000 0.000 0.100
N1 S1 #2 C1 #5 H11 43 18 1 5 0 -80.186 -0.369 0.000 -0.412 0.121
N1 S1 #2 C1 #5 H12 43 18 1 5 0 165.703 -0.009 0.000 -0.412 0.121
N1 S2 #7 C3 #10 C4 43 18 1 1 0 58.449 0.000 0.000 0.000 0.100
N1 S2 #7 C3 #10 H31 43 18 1 5 0 -66.633 -0.344 0.000 -0.412 0.121
N1 S2 #7 C3 #10 H32 43 18 1 5 0 178.147 0.000 0.000 -0.412 0.121
N1 S3 #12 C7 #15 C8 43 18 1 1 0 -175.497 0.001 0.000 0.000 0.100
N1 S3 #12 C7 #15 H71 43 18 1 5 0 63.965 -0.331 0.000 -0.412 0.121
N1 S3 #12 C7 #15 H72 43 18 1 5 0 -55.057 -0.275 0.000 -0.412 0.121
S1 N1 #1 S2 #7 O3 18 43 18 32 0 -168.660 0.030 0.000 0.000 0.350
S1 N1 #1 S2 #7 O4 18 43 18 32 0 -37.856 0.105 0.000 0.000 0.350
S1 N1 #1 S2 #7 C3 18 43 18 1 0 78.122 0.073 0.000 0.000 0.350
S1 N1 #1 S3 #12 O5 18 43 18 32 0 -152.442 0.153 0.000 0.000 0.350
S1 N1 #1 S3 #12 O6 18 43 18 32 0 -23.828 0.231 0.000 0.000 0.350
S1 N1 #1 S3 #12 C7 18 43 18 1 0 90.753 0.182 0.000 0.000 0.350
S1 C1 #5 C2 #6 H21 18 1 1 5 0 174.765 0.006 0.000 0.000 0.300
S1 C1 #5 C2 #6 H22 18 1 1 5 0 -65.633 0.006 0.000 0.000 0.300
S1 C1 #5 C2 #6 H23 18 1 1 5 0 55.110 0.005 0.000 0.000 0.300
O1 S1 #2 N1 #1 S2 32 18 43 18 0 -38.288 0.101 0.000 0.000 0.350
O1 S1 #2 N1 #1 S3 32 18 43 18 0 175.384 0.005 0.000 0.000 0.350
O1 S1 #2 C1 #5 C2 32 18 1 1 0 -68.799 0.005 0.000 0.000 0.100
O1 S1 #2 C1 #5 H11 32 18 1 5 0 164.769 0.099 0.000 0.585 0.388
O1 S1 #2 C1 #5 H12 32 18 1 5 0 50.659 0.373 0.000 0.585 0.388
O2 S1 #2 N1 #1 S2 32 18 43 18 0 93.522 0.207 0.000 0.000 0.350
O2 S1 #2 N1 #1 S3 32 18 43 18 0 -52.806 0.012 0.000 0.000 0.350
O2 S1 #2 C1 #5 C2 32 18 1 1 0 163.107 0.018 0.000 0.000 0.100
O2 S1 #2 C1 #5 H11 32 18 1 5 0 36.676 0.336 0.000 0.585 0.388
O2 S1 #2 C1 #5 H12 32 18 1 5 0 -77.435 0.633 0.000 0.585 0.388
C1 S1 #2 N1 #1 S2 1 18 43 18 0 -150.313 0.172 0.000 0.000 0.350
C1 S1 #2 N1 #1 S3 1 18 43 18 0 63.359 0.003 0.000 0.000 0.350
S2 N1 #1 S3 #12 O5 18 43 18 32 0 61.350 0.000 0.000 0.000 0.350
S2 N1 #1 S3 #12 O6 18 43 18 32 0 -170.035 0.023 0.000 0.000 0.350
S2 N1 #1 S3 #12 C7 18 43 18 1 0 -55.454 0.005 0.000 0.000 0.350
S2 C3 #10 C4 #11 H41 18 1 1 5 0 -61.942 0.001 0.000 0.000 0.300
S2 C3 #10 C4 #11 H42 18 1 1 5 0 178.056 0.001 0.000 0.000 0.300
S2 C3 #10 C4 #11 H43 18 1 1 5 0 58.328 0.001 0.000 0.000 0.300
O3 S2 #7 N1 #1 S3 32 18 43 18 0 -21.883 0.247 0.000 0.000 0.350
O3 S2 #7 C3 #10 C4 32 18 1 1 0 -58.084 0.000 0.000 0.000 0.100
O3 S2 #7 C3 #10 H31 32 18 1 5 0 176.834 0.004 0.000 0.585 0.388
O3 S2 #7 C3 #10 H32 32 18 1 5 0 61.614 0.453 0.000 0.585 0.388
O4 S2 #7 N1 #1 S3 32 18 43 18 0 108.921 0.321 0.000 0.000 0.350
O4 S2 #7 C3 #10 C4 32 18 1 1 0 174.828 0.002 0.000 0.000 0.100
O4 S2 #7 C3 #10 H31 32 18 1 5 0 49.747 0.368 0.000 0.585 0.388
O4 S2 #7 C3 #10 H32 32 18 1 5 0 -65.474 0.492 0.000 0.585 0.388
C3 S2 #7 N1 #1 S3 1 18 43 18 0 -135.101 0.298 0.000 0.000 0.350
S3 C7 #15 C8 #16 H81 18 1 1 5 0 -59.499 0.000 0.000 0.000 0.300
S3 C7 #15 C8 #16 H82 18 1 1 5 0 -179.491 0.000 0.000 0.000 0.300
S3 C7 #15 C8 #16 H83 18 1 1 5 0 60.578 0.000 0.000 0.000 0.300
O5 S3 #12 C7 #15 C8 32 18 1 1 0 68.525 0.005 0.000 0.000 0.100
O5 S3 #12 C7 #15 H71 32 18 1 5 0 -52.013 0.380 0.000 0.585 0.388
O5 S3 #12 C7 #15 H72 32 18 1 5 0 -171.035 0.035 0.000 0.585 0.388
O6 S3 #12 C7 #15 C8 32 18 1 1 0 -59.489 0.000 0.000 0.000 0.100
O6 S3 #12 C7 #15 H71 32 18 1 5 0 179.973 0.000 0.000 0.585 0.388
O6 S3 #12 C7 #15 H72 32 18 1 5 0 60.950 0.447 0.000 0.585 0.388
H11 C1 #5 C2 #6 H21 5 1 1 5 0 -59.807 -0.822 0.284 -1.386 0.314
H11 C1 #5 C2 #6 H22 5 1 1 5 0 59.795 -0.822 0.284 -1.386 0.314
H11 C1 #5 C2 #6 H23 5 1 1 5 0 -179.462 0.000 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H21 5 1 1 5 0 57.523 -0.767 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H22 5 1 1 5 0 177.125 -0.002 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H23 5 1 1 5 0 -62.132 -0.874 0.284 -1.386 0.314
H31 C3 #10 C4 #11 H41 5 1 1 5 0 62.358 -0.879 0.284 -1.386 0.314
H31 C3 #10 C4 #11 H42 5 1 1 5 0 -57.644 -0.770 0.284 -1.386 0.314
H31 C3 #10 C4 #11 H43 5 1 1 5 0 -177.372 -0.001 0.284 -1.386 0.314
H32 C3 #10 C4 #11 H41 5 1 1 5 0 -179.441 0.000 0.284 -1.386 0.314
H32 C3 #10 C4 #11 H42 5 1 1 5 0 60.557 -0.839 0.284 -1.386 0.314
H32 C3 #10 C4 #11 H43 5 1 1 5 0 -59.171 -0.807 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H81 5 1 1 5 0 61.048 -0.850 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H82 5 1 1 5 0 -58.945 -0.802 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H83 5 1 1 5 0 -178.876 0.000 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H81 5 1 1 5 0 -178.750 0.000 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H82 5 1 1 5 0 61.258 -0.855 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H83 5 1 1 5 0 -58.674 -0.795 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -5.3586
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-320.958 12.944 50.971 -38.026 -328.544 -5.359
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #6 N1 #1 3.116 0.451 1.064 -0.613 0.000 3.914 0.070
C2 #6 O1 #3 3.180 0.159 0.595 -0.436 0.000 3.795 0.069
C2 #6 O2 #4 3.948 -0.065 0.041 -0.107 0.000 3.795 0.069
S2 #7 O1 #3 3.022 1.015 2.276 -1.261 -70.231 3.830 0.136
S2 #7 O2 #4 3.552 -0.094 0.350 -0.443 -59.895 3.830 0.136
S2 #7 C1 #5 4.267 -0.115 0.052 -0.167 8.088 3.968 0.135
S2 #7 C2 #6 4.455 -0.096 0.030 -0.126 0.000 3.968 0.135
O3 #8 S1 #2 4.064 -0.121 0.063 -0.184 -52.443 3.830 0.136
O4 #9 S1 #2 3.030 0.972 2.212 -1.240 -70.049 3.830 0.136
O4 #9 O1 #3 3.012 0.209 0.713 -0.504 45.823 3.620 0.076
O4 #9 O2 #4 3.306 -0.038 0.238 -0.276 41.807 3.620 0.076
C3 #10 S1 #2 3.513 0.014 0.609 -0.595 9.800 3.968 0.135
C3 #10 O1 #3 3.040 0.401 0.983 -0.583 -7.349 3.795 0.069
C3 #10 C2 #6 4.348 -0.052 0.019 -0.071 0.000 3.938 0.068
C4 #11 N1 #1 3.170 0.333 0.883 -0.549 0.000 3.914 0.070
C4 #11 S1 #2 4.130 -0.127 0.080 -0.207 0.000 3.968 0.135
C4 #11 O1 #3 3.866 -0.068 0.054 -0.122 0.000 3.795 0.069
C4 #11 C2 #6 3.975 -0.067 0.060 -0.127 0.000 3.938 0.068
C4 #11 O3 #8 3.086 0.305 0.835 -0.529 0.000 3.795 0.069
C4 #11 O4 #9 3.966 -0.064 0.039 -0.103 0.000 3.795 0.069
S3 #12 O1 #3 4.067 -0.121 0.062 -0.183 -52.403 3.830 0.136
S3 #12 O2 #4 3.176 0.402 1.318 -0.917 -66.887 3.830 0.136
S3 #12 C1 #5 3.410 0.144 0.866 -0.721 10.091 3.968 0.135
S3 #12 C2 #6 3.738 -0.112 0.286 -0.398 0.000 3.968 0.135
S3 #12 O3 #8 2.976 1.286 2.678 -1.392 -71.296 3.830 0.136
S3 #12 O4 #9 3.712 -0.131 0.202 -0.333 -57.358 3.830 0.136
S3 #12 C3 #10 4.138 -0.126 0.078 -0.205 8.339 3.968 0.135
S3 #12 C4 #11 4.231 -0.118 0.059 -0.177 0.000 3.968 0.135
O5 #13 S1 #2 4.004 -0.126 0.076 -0.203 -53.215 3.830 0.136
O5 #13 C1 #5 4.380 -0.043 0.011 -0.054 -5.126 3.795 0.069
O5 #13 C2 #6 4.228 -0.051 0.017 -0.068 0.000 3.795 0.069
O5 #13 S2 #7 3.224 0.280 1.112 -0.832 -65.908 3.830 0.136
O5 #13 O3 #8 2.793 0.803 1.622 -0.819 49.347 3.620 0.076
O5 #13 C3 #10 4.227 -0.051 0.017 -0.068 -5.309 3.795 0.069
O5 #13 C4 #11 3.916 -0.066 0.046 -0.112 0.000 3.795 0.069
O6 #14 S1 #2 2.983 1.245 2.618 -1.373 -71.146 3.830 0.136
O6 #14 O2 #4 3.092 0.103 0.528 -0.426 44.660 3.620 0.076
O6 #14 C1 #5 2.867 0.974 1.822 -0.848 -7.783 3.795 0.069
O6 #14 C2 #6 3.400 -0.011 0.271 -0.283 0.000 3.795 0.069
O6 #14 S2 #7 4.062 -0.121 0.064 -0.185 -52.476 3.830 0.136
C7 #15 S1 #2 3.702 -0.101 0.323 -0.424 9.307 3.968 0.135
C7 #15 O2 #4 3.379 -0.002 0.292 -0.294 -6.622 3.795 0.069
C7 #15 S2 #7 3.255 0.501 1.477 -0.975 10.567 3.968 0.135
C7 #15 O3 #8 3.162 0.182 0.634 -0.452 -7.069 3.795 0.069
C7 #15 O4 #9 3.566 -0.056 0.152 -0.207 -6.280 3.795 0.069
C8 #16 N1 #1 4.102 -0.065 0.038 -0.103 0.000 3.914 0.070
C8 #16 S2 #7 4.704 -0.074 0.014 -0.088 0.000 3.968 0.135
C8 #16 O3 #8 4.361 -0.044 0.011 -0.055 0.000 3.795 0.069
C8 #16 O5 #13 3.233 0.101 0.493 -0.392 0.000 3.795 0.069
C8 #16 O6 #14 3.101 0.278 0.790 -0.513 0.000 3.795 0.069
H11 #17 N1 #1 3.170 0.000 0.127 -0.127 0.000 3.563 0.030
H11 #17 O1 #3 3.492 -0.033 0.022 -0.054 0.000 3.368 0.034
H11 #17 O2 #4 2.741 0.149 0.412 -0.262 0.000 3.368 0.034
H11 #17 S3 #12 3.269 -0.011 0.209 -0.220 0.000 3.643 0.054
H11 #17 O6 #14 2.299 1.586 2.395 -0.809 0.000 3.368 0.034
H12 #18 N1 #1 3.674 -0.029 0.020 -0.049 0.000 3.563 0.030
H12 #18 O1 #3 2.681 0.223 0.525 -0.303 0.000 3.368 0.034
H12 #18 O2 #4 2.964 0.009 0.168 -0.158 0.000 3.368 0.034
H21 #19 S1 #2 3.734 -0.053 0.039 -0.092 0.000 3.643 0.054
H21 #19 H11 #17 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H21 #19 H12 #18 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H22 #20 N1 #1 2.794 0.246 0.534 -0.288 0.000 3.563 0.030
H22 #20 S1 #2 3.052 0.126 0.469 -0.343 0.000 3.643 0.054
H22 #20 O1 #3 3.667 -0.028 0.011 -0.039 0.000 3.368 0.034
H22 #20 S2 #7 4.120 -0.037 0.011 -0.048 0.000 3.643 0.054
H22 #20 C4 #11 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028
H22 #20 S3 #12 3.103 0.080 0.388 -0.308 0.000 3.643 0.054
H22 #20 O5 #13 3.307 -0.034 0.044 -0.078 0.000 3.368 0.034
H22 #20 O6 #14 2.930 0.021 0.192 -0.171 0.000 3.368 0.034
H22 #20 H11 #17 2.535 0.030 0.151 -0.121 0.000 2.970 0.022
H22 #20 H12 #18 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H23 #21 N1 #1 3.317 -0.022 0.073 -0.095 0.000 3.563 0.030
H23 #21 S1 #2 2.956 0.250 0.671 -0.421 0.000 3.643 0.054
H23 #21 O1 #3 2.843 0.065 0.273 -0.207 0.000 3.368 0.034
H23 #21 C3 #10 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028
H23 #21 C4 #11 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028
H23 #21 H11 #17 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022
H23 #21 H12 #18 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H31 #22 N1 #1 3.006 0.057 0.237 -0.179 0.000 3.563 0.030
H31 #22 S1 #2 3.225 0.006 0.246 -0.240 0.000 3.643 0.054
H31 #22 O1 #3 2.344 1.295 2.010 -0.715 0.000 3.368 0.034
H31 #22 O3 #8 3.519 -0.032 0.020 -0.052 0.000 3.368 0.034
H31 #22 O4 #9 2.831 0.073 0.287 -0.213 0.000 3.368 0.034
H32 #23 N1 #1 3.666 -0.029 0.021 -0.049 0.000 3.563 0.030
H32 #23 O3 #8 2.797 0.098 0.329 -0.231 0.000 3.368 0.034
H32 #23 O4 #9 2.882 0.043 0.233 -0.190 0.000 3.368 0.034
H41 #24 N1 #1 2.791 0.250 0.540 -0.290 0.000 3.563 0.030
H41 #24 S1 #2 3.634 -0.054 0.056 -0.110 0.000 3.643 0.054
H41 #24 O1 #3 3.574 -0.031 0.016 -0.047 0.000 3.368 0.034
H41 #24 C1 #5 3.850 -0.024 0.012 -0.036 0.000 3.599 0.028
H41 #24 C2 #6 2.963 0.097 0.295 -0.198 0.000 3.599 0.028
H41 #24 S2 #7 3.001 0.185 0.567 -0.382 0.000 3.643 0.054
H41 #24 O3 #8 3.463 -0.033 0.024 -0.057 0.000 3.368 0.034
H41 #24 S3 #12 3.739 -0.053 0.039 -0.091 0.000 3.643 0.054
H41 #24 O5 #13 3.499 -0.033 0.021 -0.054 0.000 3.368 0.034
H41 #24 H22 #20 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H41 #24 H23 #21 2.527 0.032 0.156 -0.123 0.000 2.970 0.022
H41 #24 H31 #22 2.542 0.027 0.146 -0.119 0.000 2.970 0.022
H41 #24 H32 #23 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H42 #25 S2 #7 3.725 -0.053 0.041 -0.094 0.000 3.643 0.054
H42 #25 H31 #22 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H42 #25 H32 #23 2.487 0.051 0.188 -0.137 0.000 2.970 0.022
H43 #26 N1 #1 3.516 -0.030 0.035 -0.065 0.000 3.563 0.030
H43 #26 S2 #7 2.966 0.234 0.646 -0.412 0.000 3.643 0.054
H43 #26 O3 #8 2.744 0.146 0.407 -0.261 0.000 3.368 0.034
H43 #26 O5 #13 3.571 -0.031 0.016 -0.047 0.000 3.368 0.034
H43 #26 H31 #22 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H43 #26 H32 #23 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H71 #27 N1 #1 2.982 0.070 0.259 -0.189 0.000 3.563 0.030
H71 #27 S2 #7 2.891 0.369 0.855 -0.486 0.000 3.643 0.054
H71 #27 O3 #8 2.481 0.676 1.175 -0.498 0.000 3.368 0.034
H71 #27 O4 #9 3.157 -0.027 0.078 -0.105 0.000 3.368 0.034
H71 #27 O5 #13 2.862 0.054 0.253 -0.199 0.000 3.368 0.034
H71 #27 O6 #14 3.541 -0.032 0.018 -0.050 0.000 3.368 0.034
H72 #28 N1 #1 2.886 0.141 0.375 -0.234 0.000 3.563 0.030
H72 #28 S1 #2 3.352 -0.032 0.154 -0.187 0.000 3.643 0.054
H72 #28 O2 #4 2.650 0.269 0.595 -0.326 0.000 3.368 0.034
H72 #28 S2 #7 3.453 -0.047 0.107 -0.154 0.000 3.643 0.054
H72 #28 O4 #9 3.372 -0.034 0.034 -0.068 0.000 3.368 0.034
H72 #28 O5 #13 3.553 -0.031 0.017 -0.049 0.000 3.368 0.034
H72 #28 O6 #14 2.861 0.055 0.254 -0.199 0.000 3.368 0.034
H81 #29 S3 #12 2.942 0.273 0.707 -0.434 0.000 3.643 0.054
H81 #29 O5 #13 2.912 0.029 0.207 -0.178 0.000 3.368 0.034
H81 #29 O6 #14 3.435 -0.034 0.027 -0.061 0.000 3.368 0.034
H81 #29 H71 #27 2.499 0.045 0.178 -0.133 0.000 2.970 0.022
H81 #29 H72 #28 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H82 #30 S3 #12 3.714 -0.053 0.042 -0.096 0.000 3.643 0.054
H82 #30 H71 #27 2.474 0.057 0.199 -0.142 0.000 2.970 0.022
H82 #30 H72 #28 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H83 #31 S3 #12 2.954 0.253 0.677 -0.423 0.000 3.643 0.054
H83 #31 O5 #13 3.615 -0.030 0.014 -0.043 0.000 3.368 0.034
H83 #31 O6 #14 2.769 0.123 0.369 -0.246 0.000 3.368 0.034
H83 #31 H71 #27 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H83 #31 H72 #28 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(ETHYLSULFONYL)-AMINE 981051411
New Structure Name/Conformational Index: DODNUF
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NSO2 S1 #2 SO2N O11 #3 O2S O12 #4 O2S
C11 #5 CR C12 #6 CR S2 #7 SO2N O21 #8 O2S
O22 #9 O2S C21 #10 CR C22 #11 CR H1 #12 HNSO
H111 #13 HC H112 #14 HC H121 #15 HC H122 #16 HC
H123 #17 HC H211 #18 HC H212 #19 HC H221 #20 HC
H222 #21 HC H223 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 S1 #2 18 O11 #3 32 O12 #4 32
C11 #5 1 C12 #6 1 S2 #7 18 O21 #8 32
O22 #9 32 C21 #10 1 C22 #11 1 H1 #12 28
H111 #13 5 H112 #14 5 H121 #15 5 H122 #16 5
H123 #17 5 H211 #18 5 H212 #19 5 H221 #20 5
H222 #21 5 H223 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 S1 #2 0.000 O11 #3 0.000 O12 #4 0.000
C11 #5 0.000 C12 #6 0.000 S2 #7 0.000 O21 #8 0.000
O22 #9 0.000 C21 #10 0.000 C22 #11 0.000 H1 #12 0.000
H111 #13 0.000 H112 #14 0.000 H121 #15 0.000 H122 #16 0.000
H123 #17 0.000 H211 #18 0.000 H212 #19 0.000 H221 #20 0.000
H222 #21 0.000 H223 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.696 S1 #2 1.333 O11 #3 -0.650 O12 #4 -0.650
C11 #5 0.105 C12 #6 0.000 S2 #7 1.333 O21 #8 -0.650
O22 #9 -0.650 C21 #10 0.105 C22 #11 0.000 H1 #12 0.420
H111 #13 0.000 H112 #14 0.000 H121 #15 0.000 H122 #16 0.000
H123 #17 0.000 H211 #18 0.000 H212 #19 0.000 H221 #20 0.000
H222 #21 0.000 H223 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -196.30289
Bond Stretching 3.59742
Angle Bending 5.09510
Out-of-Plane Bending 0.00000
Stretch-Bend -1.96345
Bond Torsion
Rotatable Bonds -8.26680
Ring Bonds 0.00000
Total Torsion -8.26680
Nonbonded
vdW Repulsion 19.72229
vdW Attraction -16.15975
Net vdW 3.56254
Electrostatic -198.32769
RMS gradient = 3.21E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 S1 #2 43 18 0 1.633 1.710 -0.077 1.663 3.301
N1 #1 S2 #7 43 18 0 1.635 1.710 -0.075 1.554 3.301
N1 #1 H1 #12 43 28 0 1.012 1.028 -0.016 0.114 6.265
S1 #2 O11 #3 18 32 0 1.446 1.450 -0.004 0.013 10.748
S1 #2 O12 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #2 C11 #5 18 1 0 1.792 1.772 0.020 0.092 3.258
C11 #5 C12 #6 1 1 0 1.515 1.508 0.007 0.014 4.258
C11 #5 H111 #13 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #5 H112 #14 1 5 0 1.092 1.093 -0.001 0.000 4.766
C12 #6 H121 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #6 H122 #16 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #6 H123 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
S2 #7 O21 #8 18 32 0 1.445 1.450 -0.005 0.019 10.748
S2 #7 O22 #9 18 32 0 1.449 1.450 -0.001 0.002 10.748
S2 #7 C21 #10 18 1 0 1.792 1.772 0.020 0.094 3.258
C21 #10 C22 #11 1 1 0 1.517 1.508 0.009 0.024 4.258
C21 #10 H211 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766
C21 #10 H212 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #11 H221 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #11 H222 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C22 #11 H223 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.5974
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 125.094 120.463 4.631 0.521 1.144
S1 N1 #1 H1 18 43 28 0 117.493 116.881 0.612 0.005 0.628
S2 N1 #1 H1 18 43 28 0 117.202 116.881 0.321 0.001 0.628
N1 S1 #2 O11 43 18 32 0 108.534 108.548 -0.014 0.000 1.569
N1 S1 #2 O12 43 18 32 0 105.273 108.548 -3.275 0.377 1.569
N1 S1 #2 C11 43 18 1 0 105.444 98.014 7.430 1.663 1.449
O11 S1 #2 O12 32 18 32 0 119.965 120.924 -0.959 0.032 1.569
O11 S1 #2 C11 32 18 1 0 109.013 107.066 1.947 0.119 1.446
O12 S1 #2 C11 32 18 1 0 107.673 107.066 0.607 0.012 1.446
S1 C11 #5 C12 18 1 1 0 113.079 109.315 3.764 0.331 1.093
S1 C11 #5 H111 18 1 5 0 106.013 106.855 -0.842 0.010 0.663
S1 C11 #5 H112 18 1 5 0 108.503 106.855 1.648 0.039 0.663
C12 C11 #5 H111 1 1 5 0 109.968 110.549 -0.581 0.005 0.636
C12 C11 #5 H112 1 1 5 0 111.450 110.549 0.901 0.011 0.636
H111 C11 #5 H112 5 1 5 0 107.542 108.836 -1.294 0.019 0.516
C11 C12 #6 H121 1 1 5 0 111.219 110.549 0.670 0.006 0.636
C11 C12 #6 H122 1 1 5 0 110.183 110.549 -0.366 0.002 0.636
C11 C12 #6 H123 1 1 5 0 111.511 110.549 0.962 0.013 0.636
H121 C12 #6 H122 5 1 5 0 108.101 108.836 -0.735 0.006 0.516
H121 C12 #6 H123 5 1 5 0 107.834 108.836 -1.002 0.011 0.516
H122 C12 #6 H123 5 1 5 0 107.856 108.836 -0.980 0.011 0.516
N1 S2 #7 O21 43 18 32 0 108.840 108.548 0.292 0.003 1.569
N1 S2 #7 O22 43 18 32 0 104.903 108.548 -3.645 0.469 1.569
N1 S2 #7 C21 43 18 1 0 103.786 98.014 5.772 1.016 1.449
O21 S2 #7 O22 32 18 32 0 120.396 120.924 -0.528 0.010 1.569
O21 S2 #7 C21 32 18 1 0 109.609 107.066 2.543 0.201 1.446
O22 S2 #7 C21 32 18 1 0 107.999 107.066 0.933 0.027 1.446
S2 C21 #10 C22 18 1 1 0 111.147 109.315 1.832 0.079 1.093
S2 C21 #10 H211 18 1 5 0 108.412 106.855 1.557 0.035 0.663
S2 C21 #10 H212 18 1 5 0 107.566 106.855 0.711 0.007 0.663
C22 C21 #10 H211 1 1 5 0 109.636 110.549 -0.913 0.012 0.636
C22 C21 #10 H212 1 1 5 0 110.254 110.549 -0.295 0.001 0.636
H211 C21 #10 H212 5 1 5 0 109.781 108.836 0.945 0.010 0.516
C21 C22 #11 H221 1 1 5 0 110.334 110.549 -0.215 0.001 0.636
C21 C22 #11 H222 1 1 5 0 111.169 110.549 0.620 0.005 0.636
C21 C22 #11 H223 1 1 5 0 111.045 110.549 0.496 0.003 0.636
H221 C22 #11 H222 5 1 5 0 108.145 108.836 -0.691 0.005 0.516
H221 C22 #11 H223 5 1 5 0 108.254 108.836 -0.582 0.004 0.516
H222 C22 #11 H223 5 1 5 0 107.777 108.836 -1.059 0.013 0.516
TOTAL ANGLE STRAIN ENERGY = 5.0951
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 125.094 4.631 -0.077 -0.450 0.500
S2 N1 #1 S1 18 43 18 0 125.094 4.631 -0.075 -0.436 0.500
S1 N1 #1 H1 18 43 28 0 117.493 0.612 -0.077 -0.042 0.350
H1 N1 #1 S1 28 43 18 0 117.493 0.612 -0.016 -0.001 0.050
S2 N1 #1 H1 18 43 28 0 117.202 0.321 -0.075 -0.021 0.350
H1 N1 #1 S2 28 43 18 0 117.202 0.321 -0.016 -0.001 0.050
N1 S1 #2 O11 43 18 32 0 108.534 -0.014 -0.077 0.001 0.281
O11 S1 #2 N1 32 18 43 0 108.534 -0.014 -0.004 0.000 0.384
N1 S1 #2 O12 43 18 32 0 105.273 -3.275 -0.077 0.179 0.281
O12 S1 #2 N1 32 18 43 0 105.273 -3.275 -0.001 0.003 0.384
N1 S1 #2 C11 43 18 1 0 105.444 7.430 -0.077 -0.877 0.607
C11 S1 #2 N1 1 18 43 0 105.444 7.430 0.020 -0.003 -0.008
O11 S1 #2 O12 32 18 32 0 119.965 -0.959 -0.004 0.004 0.404
O12 S1 #2 O11 32 18 32 0 119.965 -0.959 -0.001 0.001 0.404
O11 S1 #2 C11 32 18 1 0 109.013 1.947 -0.004 -0.008 0.390
C11 S1 #2 O11 1 18 32 0 109.013 1.947 0.020 -0.009 -0.091
O12 S1 #2 C11 32 18 1 0 107.673 0.607 -0.001 -0.001 0.390
C11 S1 #2 O12 1 18 32 0 107.673 0.607 0.020 -0.003 -0.091
S1 C11 #5 C12 18 1 1 0 113.079 3.764 0.020 0.096 0.500
C12 C11 #5 S1 1 1 18 0 113.079 3.764 0.007 0.019 0.300
S1 C11 #5 H111 18 1 5 0 106.013 -0.842 0.020 -0.009 0.218
H111 C11 #5 S1 5 1 18 0 106.013 -0.842 0.002 -0.001 0.121
S1 C11 #5 H112 18 1 5 0 108.503 1.648 0.020 0.018 0.218
H112 C11 #5 S1 5 1 18 0 108.503 1.648 -0.001 0.000 0.121
C12 C11 #5 H111 1 1 5 0 109.968 -0.581 0.007 -0.002 0.227
H111 C11 #5 C12 5 1 1 0 109.968 -0.581 0.002 0.000 0.070
C12 C11 #5 H112 1 1 5 0 111.450 0.901 0.007 0.004 0.227
H112 C11 #5 C12 5 1 1 0 111.450 0.901 -0.001 0.000 0.070
H111 C11 #5 H112 5 1 5 0 107.542 -1.294 0.002 -0.001 0.115
H112 C11 #5 H111 5 1 5 0 107.542 -1.294 -0.001 0.000 0.115
C11 C12 #6 H121 1 1 5 0 111.219 0.670 0.007 0.003 0.227
H121 C12 #6 C11 5 1 1 0 111.219 0.670 0.002 0.000 0.070
C11 C12 #6 H122 1 1 5 0 110.183 -0.366 0.007 -0.001 0.227
H122 C12 #6 C11 5 1 1 0 110.183 -0.366 0.001 0.000 0.070
C11 C12 #6 H123 1 1 5 0 111.511 0.962 0.007 0.004 0.227
H123 C12 #6 C11 5 1 1 0 111.511 0.962 0.001 0.000 0.070
H121 C12 #6 H122 5 1 5 0 108.101 -0.735 0.002 0.000 0.115
H122 C12 #6 H121 5 1 5 0 108.101 -0.735 0.001 0.000 0.115
H121 C12 #6 H123 5 1 5 0 107.834 -1.002 0.002 0.000 0.115
H123 C12 #6 H121 5 1 5 0 107.834 -1.002 0.001 0.000 0.115
H122 C12 #6 H123 5 1 5 0 107.856 -0.980 0.001 0.000 0.115
H123 C12 #6 H122 5 1 5 0 107.856 -0.980 0.001 0.000 0.115
N1 S2 #7 O21 43 18 32 0 108.840 0.292 -0.075 -0.015 0.281
O21 S2 #7 N1 32 18 43 0 108.840 0.292 -0.005 -0.001 0.384
N1 S2 #7 O22 43 18 32 0 104.903 -3.645 -0.075 0.193 0.281
O22 S2 #7 N1 32 18 43 0 104.903 -3.645 -0.001 0.005 0.384
N1 S2 #7 C21 43 18 1 0 103.786 5.772 -0.075 -0.660 0.607
C21 S2 #7 N1 1 18 43 0 103.786 5.772 0.020 -0.002 -0.008
O21 S2 #7 O22 32 18 32 0 120.396 -0.528 -0.005 0.003 0.404
O22 S2 #7 O21 32 18 32 0 120.396 -0.528 -0.001 0.001 0.404
O21 S2 #7 C21 32 18 1 0 109.609 2.543 -0.005 -0.012 0.390
C21 S2 #7 O21 1 18 32 0 109.609 2.543 0.020 -0.012 -0.091
O22 S2 #7 C21 32 18 1 0 107.999 0.933 -0.001 -0.001 0.390
C21 S2 #7 O22 1 18 32 0 107.999 0.933 0.020 -0.004 -0.091
S2 C21 #10 C22 18 1 1 0 111.147 1.832 0.020 0.047 0.500
C22 C21 #10 S2 1 1 18 0 111.147 1.832 0.009 0.012 0.300
S2 C21 #10 H211 18 1 5 0 108.412 1.557 0.020 0.017 0.218
H211 C21 #10 S2 5 1 18 0 108.412 1.557 -0.002 -0.001 0.121
S2 C21 #10 H212 18 1 5 0 107.566 0.711 0.020 0.008 0.218
H212 C21 #10 S2 5 1 18 0 107.566 0.711 0.001 0.000 0.121
C22 C21 #10 H211 1 1 5 0 109.636 -0.913 0.009 -0.005 0.227
H211 C21 #10 C22 5 1 1 0 109.636 -0.913 -0.002 0.000 0.070
C22 C21 #10 H212 1 1 5 0 110.254 -0.295 0.009 -0.001 0.227
H212 C21 #10 C22 5 1 1 0 110.254 -0.295 0.001 0.000 0.070
H211 C21 #10 H212 5 1 5 0 109.781 0.945 -0.002 0.000 0.115
H212 C21 #10 H211 5 1 5 0 109.781 0.945 0.001 0.000 0.115
C21 C22 #11 H221 1 1 5 0 110.334 -0.215 0.009 -0.001 0.227
H221 C22 #11 C21 5 1 1 0 110.334 -0.215 0.001 0.000 0.070
C21 C22 #11 H222 1 1 5 0 111.169 0.620 0.009 0.003 0.227
H222 C22 #11 C21 5 1 1 0 111.169 0.620 0.002 0.000 0.070
C21 C22 #11 H223 1 1 5 0 111.045 0.496 0.009 0.003 0.227
H223 C22 #11 C21 5 1 1 0 111.045 0.496 0.002 0.000 0.070
H221 C22 #11 H222 5 1 5 0 108.145 -0.691 0.001 0.000 0.115
H222 C22 #11 H221 5 1 5 0 108.145 -0.691 0.002 0.000 0.115
H221 C22 #11 H223 5 1 5 0 108.254 -0.582 0.001 0.000 0.115
H223 C22 #11 H221 5 1 5 0 108.254 -0.582 0.002 0.000 0.115
H222 C22 #11 H223 5 1 5 0 107.777 -1.059 0.002 -0.001 0.115
H223 C22 #11 H222 5 1 5 0 107.777 -1.059 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.9635
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 S2 H1 #12 18 43 18 28 -4.825 0.000 0.000
S1 N1 H1 S2 #7 18 43 28 18 4.449 0.000 0.000
S2 N1 H1 S1 #2 18 43 28 18 -4.438 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 S1 #2 C11 #5 C12 43 18 1 1 0 -51.060 0.005 0.000 0.000 0.100
N1 S1 #2 C11 #5 H111 43 18 1 5 0 -171.622 -0.003 0.000 -0.412 0.121
N1 S1 #2 C11 #5 H112 43 18 1 5 0 73.119 -0.364 0.000 -0.412 0.121
N1 S2 #7 C21 #10 C22 43 18 1 1 0 -172.424 0.004 0.000 0.000 0.100
N1 S2 #7 C21 #10 H211 43 18 1 5 0 67.012 -0.345 0.000 -0.412 0.121
N1 S2 #7 C21 #10 H212 43 18 1 5 0 -51.641 -0.248 0.000 -0.412 0.121
S1 N1 #1 S2 #7 O21 18 43 18 32 0 39.943 0.088 0.000 0.000 0.350
S1 N1 #1 S2 #7 O22 18 43 18 32 0 170.037 0.023 0.000 0.000 0.350
S1 N1 #1 S2 #7 C21 18 43 18 1 0 -76.726 0.063 0.000 0.000 0.350
S1 C11 #5 C12 #6 H121 18 1 1 5 0 -56.763 0.002 0.000 0.000 0.300
S1 C11 #5 C12 #6 H122 18 1 1 5 0 -176.618 0.002 0.000 0.000 0.300
S1 C11 #5 C12 #6 H123 18 1 1 5 0 63.645 0.003 0.000 0.000 0.300
O11 S1 #2 N1 #1 S2 32 18 43 18 0 45.556 0.048 0.000 0.000 0.350
O11 S1 #2 N1 #1 H1 32 18 43 28 0 -139.885 0.204 0.528 0.342 0.000
O11 S1 #2 C11 #5 C12 32 18 1 1 0 -167.419 0.010 0.000 0.000 0.100
O11 S1 #2 C11 #5 H111 32 18 1 5 0 72.018 0.566 0.000 0.585 0.388
O11 S1 #2 C11 #5 H112 32 18 1 5 0 -43.240 0.345 0.000 0.585 0.388
O12 S1 #2 N1 #1 S2 32 18 43 18 0 175.171 0.006 0.000 0.000 0.350
O12 S1 #2 N1 #1 H1 32 18 43 28 0 -10.270 0.535 0.528 0.342 0.000
O12 S1 #2 C11 #5 C12 32 18 1 1 0 60.956 0.000 0.000 0.000 0.100
O12 S1 #2 C11 #5 H111 32 18 1 5 0 -59.607 0.435 0.000 0.585 0.388
O12 S1 #2 C11 #5 H112 32 18 1 5 0 -174.865 0.012 0.000 0.585 0.388
C11 S1 #2 N1 #1 S2 1 18 43 18 0 -71.130 0.029 0.000 0.000 0.350
C11 S1 #2 N1 #1 H1 1 18 43 28 0 103.430 -2.441 -1.508 -1.816 -0.175
S2 C21 #10 C22 #11 H221 18 1 1 5 0 -179.442 0.000 0.000 0.000 0.300
S2 C21 #10 C22 #11 H222 18 1 1 5 0 60.579 0.000 0.000 0.000 0.300
S2 C21 #10 C22 #11 H223 18 1 1 5 0 -59.408 0.000 0.000 0.000 0.300
O21 S2 #7 N1 #1 H1 32 18 43 28 0 -134.630 0.252 0.528 0.342 0.000
O21 S2 #7 C21 #10 C22 32 18 1 1 0 71.447 0.009 0.000 0.000 0.100
O21 S2 #7 C21 #10 H211 32 18 1 5 0 -49.117 0.365 0.000 0.585 0.388
O21 S2 #7 C21 #10 H212 32 18 1 5 0 -167.770 0.065 0.000 0.585 0.388
O22 S2 #7 N1 #1 H1 32 18 43 28 0 -4.537 0.529 0.528 0.342 0.000
O22 S2 #7 C21 #10 C22 32 18 1 1 0 -61.436 0.000 0.000 0.000 0.100
O22 S2 #7 C21 #10 H211 32 18 1 5 0 178.000 0.002 0.000 0.585 0.388
O22 S2 #7 C21 #10 H212 32 18 1 5 0 59.347 0.433 0.000 0.585 0.388
C21 S2 #7 N1 #1 H1 1 18 43 28 0 108.701 -2.302 -1.508 -1.816 -0.175
H111 C11 #5 C12 #6 H121 5 1 1 5 0 61.521 -0.861 0.284 -1.386 0.314
H111 C11 #5 C12 #6 H122 5 1 1 5 0 -58.334 -0.787 0.284 -1.386 0.314
H111 C11 #5 C12 #6 H123 5 1 1 5 0 -178.071 -0.001 0.284 -1.386 0.314
H112 C11 #5 C12 #6 H121 5 1 1 5 0 -179.315 0.000 0.284 -1.386 0.314
H112 C11 #5 C12 #6 H122 5 1 1 5 0 60.830 -0.845 0.284 -1.386 0.314
H112 C11 #5 C12 #6 H123 5 1 1 5 0 -58.907 -0.801 0.284 -1.386 0.314
H211 C21 #10 C22 #11 H221 5 1 1 5 0 -59.603 -0.817 0.284 -1.386 0.314
H211 C21 #10 C22 #11 H222 5 1 1 5 0 -179.582 0.000 0.284 -1.386 0.314
H211 C21 #10 C22 #11 H223 5 1 1 5 0 60.431 -0.836 0.284 -1.386 0.314
H212 C21 #10 C22 #11 H221 5 1 1 5 0 61.371 -0.857 0.284 -1.386 0.314
H212 C21 #10 C22 #11 H222 5 1 1 5 0 -58.607 -0.794 0.284 -1.386 0.314
H212 C21 #10 C22 #11 H223 5 1 1 5 0 -178.595 0.000 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -8.2668
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-203.032 3.563 19.722 -16.160 -198.328 -8.267
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C12 #6 N1 #1 3.101 0.488 1.120 -0.632 0.000 3.914 0.070
C12 #6 O11 #3 3.961 -0.065 0.040 -0.104 0.000 3.795 0.069
C12 #6 O12 #4 3.157 0.189 0.646 -0.457 0.000 3.795 0.069
S2 #7 O11 #3 3.209 0.315 1.173 -0.858 -66.213 3.830 0.136
S2 #7 O12 #4 4.025 -0.124 0.072 -0.196 -52.951 3.830 0.136
S2 #7 C11 #5 3.547 -0.016 0.543 -0.559 9.708 3.968 0.135
S2 #7 C12 #6 3.940 -0.135 0.147 -0.282 0.000 3.968 0.135
O21 #8 S1 #2 3.178 0.397 1.310 -0.913 -66.849 3.830 0.136
O21 #8 O11 #3 3.357 -0.053 0.197 -0.249 41.178 3.620 0.076
O21 #8 C11 #5 3.120 0.245 0.737 -0.492 -7.163 3.795 0.069
O21 #8 C12 #6 3.611 -0.062 0.129 -0.191 0.000 3.795 0.069
O22 #9 S1 #2 4.013 -0.125 0.074 -0.200 -53.098 3.830 0.136
C21 #10 S1 #2 3.571 -0.034 0.501 -0.535 9.644 3.968 0.135
C21 #10 O11 #3 3.184 0.155 0.587 -0.433 -7.022 3.795 0.069
C22 #11 N1 #1 4.053 -0.067 0.045 -0.111 0.000 3.914 0.070
C22 #11 O21 #8 3.257 0.078 0.451 -0.373 0.000 3.795 0.069
C22 #11 O22 #9 3.131 0.227 0.709 -0.481 0.000 3.795 0.069
H1 #12 O12 #4 2.539 -0.018 0.015 -0.033 -26.258 2.494 0.019
H1 #12 C11 #5 3.340 -0.032 0.026 -0.058 3.246 3.276 0.033
H1 #12 C12 #6 3.337 -0.033 0.026 -0.059 0.000 3.276 0.033
H1 #12 O22 #9 2.522 -0.019 0.016 -0.035 -26.436 2.494 0.019
H1 #12 C21 #10 3.350 -0.032 0.025 -0.057 3.237 3.276 0.033
H111 #13 N1 #1 3.641 -0.029 0.022 -0.052 0.000 3.563 0.030
H111 #13 O11 #3 2.944 0.016 0.181 -0.165 0.000 3.368 0.034
H111 #13 O12 #4 2.822 0.079 0.297 -0.217 0.000 3.368 0.034
H112 #14 N1 #1 3.037 0.042 0.210 -0.168 0.000 3.563 0.030
H112 #14 O11 #3 2.773 0.119 0.362 -0.244 0.000 3.368 0.034
H112 #14 O12 #4 3.532 -0.032 0.019 -0.050 0.000 3.368 0.034
H112 #14 S2 #7 3.336 -0.029 0.163 -0.192 0.000 3.643 0.054
H112 #14 O21 #8 2.507 0.592 1.058 -0.466 0.000 3.368 0.034
H121 #15 N1 #1 3.369 -0.025 0.060 -0.086 0.000 3.563 0.030
H121 #15 S1 #2 2.957 0.248 0.667 -0.420 0.000 3.643 0.054
H121 #15 O12 #4 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H121 #15 H111 #13 2.514 0.038 0.165 -0.128 0.000 2.970 0.022
H121 #15 H112 #14 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H122 #16 S1 #2 3.727 -0.053 0.040 -0.093 0.000 3.643 0.054
H122 #16 H111 #13 2.478 0.055 0.195 -0.140 0.000 2.970 0.022
H122 #16 H112 #14 2.515 0.038 0.165 -0.127 0.000 2.970 0.022
H123 #17 N1 #1 2.751 0.310 0.628 -0.318 0.000 3.563 0.030
H123 #17 S1 #2 3.020 0.161 0.528 -0.367 0.000 3.643 0.054
H123 #17 O12 #4 3.563 -0.031 0.017 -0.048 0.000 3.368 0.034
H123 #17 S2 #7 3.321 -0.026 0.173 -0.198 0.000 3.643 0.054
H123 #17 O21 #8 3.092 -0.020 0.101 -0.120 0.000 3.368 0.034
H123 #17 H1 #12 2.889 -0.020 0.014 -0.034 0.000 2.792 0.021
H123 #17 H111 #13 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H123 #17 H112 #14 2.522 0.035 0.159 -0.125 0.000 2.970 0.022
H211 #18 N1 #1 2.949 0.092 0.295 -0.203 0.000 3.563 0.030
H211 #18 S1 #2 3.292 -0.018 0.192 -0.210 0.000 3.643 0.054
H211 #18 O11 #3 2.499 0.616 1.091 -0.475 0.000 3.368 0.034
H211 #18 O21 #8 2.821 0.080 0.299 -0.218 0.000 3.368 0.034
H211 #18 O22 #9 3.536 -0.032 0.018 -0.050 0.000 3.368 0.034
H212 #19 N1 #1 2.804 0.231 0.512 -0.281 0.000 3.563 0.030
H212 #19 S1 #2 3.760 -0.052 0.036 -0.088 0.000 3.643 0.054
H212 #19 O11 #3 3.478 -0.033 0.023 -0.056 0.000 3.368 0.034
H212 #19 O21 #8 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034
H212 #19 O22 #9 2.851 0.061 0.265 -0.204 0.000 3.368 0.034
H221 #20 S2 #7 3.708 -0.053 0.043 -0.097 0.000 3.643 0.054
H221 #20 H211 #18 2.483 0.052 0.191 -0.138 0.000 2.970 0.022
H221 #20 H212 #19 2.505 0.042 0.172 -0.130 0.000 2.970 0.022
H222 #21 S2 #7 2.951 0.258 0.684 -0.426 0.000 3.643 0.054
H222 #21 O21 #8 3.653 -0.028 0.012 -0.040 0.000 3.368 0.034
H222 #21 O22 #9 2.805 0.092 0.318 -0.226 0.000 3.368 0.034
H222 #21 H211 #18 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H222 #21 H212 #19 2.500 0.044 0.176 -0.132 0.000 2.970 0.022
H223 #22 S2 #7 2.939 0.278 0.716 -0.437 0.000 3.643 0.054
H223 #22 O21 #8 2.947 0.015 0.179 -0.164 0.000 3.368 0.034
H223 #22 O22 #9 3.472 -0.033 0.023 -0.056 0.000 3.368 0.034
H223 #22 H211 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H223 #22 H212 #19 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
8-THIATRICYCLO(4.3.0.0-2,5-)NONADEC-3-ENE-8,8-DIOXIDE 981051411
New Structure Name/Conformational Index: DOJPAT
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 3 IS A 4-MEMBERED RING
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 CR
C2 #5 CR4R C3 #6 CR4R C4 #7 CE4R C5 #8 CE4R
C6 #9 CR4R C7 #10 CR4R C8 #11 CR H11 #12 HC
H12 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H81 #20 HC
H82 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 1
C2 #5 20 C3 #6 20 C4 #7 30 C5 #8 30
C6 #9 20 C7 #10 20 C8 #11 1 H11 #12 5
H12 #13 5 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H81 #20 5
H82 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H11 #12 0.000
H12 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H81 #20 0.000
H82 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.090 O1 #2 -0.650 O2 #3 -0.650 C1 #4 0.105
C2 #5 0.000 C3 #6 0.138 C4 #7 -0.288 C5 #8 -0.288
C6 #9 0.138 C7 #10 0.000 C8 #11 0.105 H11 #12 0.000
H12 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.150
H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H81 #20 0.000
H82 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.11221
Bond Stretching 0.74890
Angle Bending 4.74034
Out-of-Plane Bending 0.00028
Stretch-Bend 0.03872
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 14.13167
Total Torsion 14.13167
Nonbonded
vdW Repulsion 24.21167
vdW Attraction -16.84767
Net vdW 7.36400
Electrostatic -3.91170
RMS gradient = 3.30E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.447 1.450 -0.003 0.006 10.748
S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #1 C1 #4 18 1 0 1.776 1.772 0.004 0.005 3.258
S1 #1 C8 #11 18 1 0 1.776 1.772 0.004 0.005 3.258
C1 #4 C2 #5 1 20 0 1.522 1.504 0.018 0.104 4.650
C1 #4 H11 #12 1 5 0 1.092 1.093 -0.001 0.000 4.766
C1 #4 H12 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 C3 #6 20 20 0 1.545 1.526 0.019 0.092 3.663
C2 #5 C7 #10 20 20 0 1.560 1.526 0.034 0.280 3.663
C2 #5 H2 #14 20 5 0 1.097 1.093 0.004 0.007 4.852
C3 #6 C4 #7 20 30 0 1.512 1.507 0.005 0.007 3.977
C3 #6 C6 #9 20 20 0 1.534 1.526 0.008 0.017 3.663
C3 #6 H3 #15 20 5 0 1.092 1.093 -0.001 0.001 4.852
C4 #7 C5 #8 30 30 0 1.347 1.343 0.004 0.013 9.579
C4 #7 H4 #16 30 5 0 1.086 1.086 0.000 0.000 5.176
C5 #8 C6 #9 30 20 0 1.512 1.507 0.005 0.007 3.977
C5 #8 H5 #17 30 5 0 1.086 1.086 0.000 0.000 5.176
C6 #9 C7 #10 20 20 0 1.545 1.526 0.019 0.092 3.663
C6 #9 H6 #18 20 5 0 1.092 1.093 -0.001 0.001 4.852
C7 #10 C8 #11 20 1 0 1.522 1.504 0.018 0.104 4.650
C7 #10 H7 #19 20 5 0 1.098 1.093 0.005 0.007 4.852
C8 #11 H81 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #11 H82 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.7489
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.103 120.924 1.179 0.047 1.569
O1 S1 #1 C1 32 18 1 0 109.133 107.066 2.067 0.134 1.446
O1 S1 #1 C8 32 18 1 0 109.136 107.066 2.070 0.134 1.446
O2 S1 #1 C1 32 18 1 0 108.439 107.066 1.373 0.059 1.446
O2 S1 #1 C8 32 18 1 0 108.438 107.066 1.372 0.059 1.446
C1 S1 #1 C8 1 18 1 0 96.579 101.166 -4.587 0.586 1.230
S1 C1 #4 C2 18 1 20 0 105.786 107.960 -2.174 0.118 1.121
S1 C1 #4 H11 18 1 5 0 109.925 106.855 3.070 0.134 0.663
S1 C1 #4 H12 18 1 5 0 107.187 106.855 0.332 0.002 0.663
C2 C1 #4 H11 20 1 5 0 113.383 111.000 2.383 0.086 0.706
C2 C1 #4 H12 20 1 5 0 110.590 111.000 -0.410 0.003 0.706
H11 C1 #4 H12 5 1 5 0 109.726 108.836 0.890 0.009 0.516
C1 C2 #5 C3 1 20 20 0 115.653 113.313 2.340 0.059 0.502
C1 C2 #5 C7 1 20 20 0 111.034 113.313 -2.279 0.058 0.502
C1 C2 #5 H2 1 20 5 0 111.268 114.057 -2.789 0.072 0.417
C3 C2 #5 C7 20 20 20 4 89.524 90.294 -0.770 0.015 1.149
C3 C2 #5 H2 20 20 5 0 113.461 113.940 -0.479 0.003 0.564
C7 C2 #5 H2 20 20 5 0 114.335 113.940 0.395 0.002 0.564
C2 C3 #6 C4 20 20 30 0 114.373 109.745 4.628 0.452 0.994
C2 C3 #6 C6 20 20 20 4 90.475 90.294 0.181 0.001 1.149
C2 C3 #6 H3 20 20 5 0 119.700 113.940 5.760 0.394 0.564
C4 C3 #6 C6 30 20 20 4 86.460 85.303 1.157 0.041 1.399
C4 C3 #6 H3 30 20 5 0 119.427 116.038 3.389 0.169 0.688
C6 C3 #6 H3 20 20 5 0 117.227 113.940 3.287 0.130 0.564
C3 C4 #7 C5 20 30 30 4 93.538 95.513 -1.975 0.097 1.117
C3 C4 #7 H4 20 30 5 0 132.623 131.835 0.788 0.005 0.390
C5 C4 #7 H4 30 30 5 0 133.837 132.652 1.185 0.011 0.364
C4 C5 #8 C6 30 30 20 4 93.543 95.513 -1.970 0.096 1.117
C4 C5 #8 H5 30 30 5 0 133.830 132.652 1.178 0.011 0.364
C6 C5 #8 H5 20 30 5 0 132.625 131.835 0.790 0.005 0.390
C3 C6 #9 C5 20 20 30 4 86.460 85.303 1.157 0.041 1.399
C3 C6 #9 C7 20 20 20 4 90.477 90.294 0.183 0.001 1.149
C3 C6 #9 H6 20 20 5 0 117.220 113.940 3.280 0.130 0.564
C5 C6 #9 C7 30 20 20 0 114.376 109.745 4.631 0.452 0.994
C5 C6 #9 H6 30 20 5 0 119.430 116.038 3.392 0.169 0.688
C7 C6 #9 H6 20 20 5 0 119.697 113.940 5.757 0.393 0.564
C2 C7 #10 C6 20 20 20 4 89.525 90.294 -0.769 0.015 1.149
C2 C7 #10 C8 20 20 1 0 111.038 113.313 -2.275 0.058 0.502
C2 C7 #10 H7 20 20 5 0 114.339 113.940 0.399 0.002 0.564
C6 C7 #10 C8 20 20 1 0 115.651 113.313 2.338 0.059 0.502
C6 C7 #10 H7 20 20 5 0 113.456 113.940 -0.484 0.003 0.564
C8 C7 #10 H7 1 20 5 0 111.266 114.057 -2.791 0.073 0.417
S1 C8 #11 C7 18 1 20 0 105.785 107.960 -2.175 0.118 1.121
S1 C8 #11 H81 18 1 5 0 107.181 106.855 0.326 0.002 0.663
S1 C8 #11 H82 18 1 5 0 109.923 106.855 3.068 0.134 0.663
C7 C8 #11 H81 20 1 5 0 110.589 111.000 -0.411 0.003 0.706
C7 C8 #11 H82 20 1 5 0 113.394 111.000 2.394 0.087 0.706
H81 C8 #11 H82 5 1 5 0 109.724 108.836 0.888 0.009 0.516
TOTAL ANGLE STRAIN ENERGY = 4.7403
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.103 1.179 -0.003 -0.003 0.404
O2 S1 #1 O1 32 18 32 0 122.103 1.179 -0.001 -0.002 0.404
O1 S1 #1 C1 32 18 1 0 109.133 2.067 -0.003 -0.006 0.390
C1 S1 #1 O1 1 18 32 0 109.133 2.067 0.004 -0.002 -0.091
O1 S1 #1 C8 32 18 1 0 109.136 2.070 -0.003 -0.006 0.390
C8 S1 #1 O1 1 18 32 0 109.136 2.070 0.004 -0.002 -0.091
O2 S1 #1 C1 32 18 1 0 108.439 1.373 -0.001 -0.002 0.390
C1 S1 #1 O2 1 18 32 0 108.439 1.373 0.004 -0.001 -0.091
O2 S1 #1 C8 32 18 1 0 108.438 1.372 -0.001 -0.002 0.390
C8 S1 #1 O2 1 18 32 0 108.438 1.372 0.004 -0.001 -0.091
C1 S1 #1 C8 1 18 1 0 96.579 -4.587 0.004 -0.001 0.023
C8 S1 #1 C1 1 18 1 0 96.579 -4.587 0.004 -0.001 0.023
S1 C1 #4 C2 18 1 20 0 105.786 -2.174 0.004 -0.012 0.500
C2 C1 #4 S1 20 1 18 0 105.786 -2.174 0.018 -0.029 0.300
S1 C1 #4 H11 18 1 5 0 109.925 3.070 0.004 0.007 0.218
H11 C1 #4 S1 5 1 18 0 109.925 3.070 -0.001 -0.001 0.121
S1 C1 #4 H12 18 1 5 0 107.187 0.332 0.004 0.001 0.218
H12 C1 #4 S1 5 1 18 0 107.187 0.332 0.001 0.000 0.121
C2 C1 #4 H11 20 1 5 0 113.383 2.383 0.018 0.035 0.327
H11 C1 #4 C2 5 1 20 0 113.383 2.383 -0.001 0.000 0.069
C2 C1 #4 H12 20 1 5 0 110.590 -0.410 0.018 -0.006 0.327
H12 C1 #4 C2 5 1 20 0 110.590 -0.410 0.001 0.000 0.069
H11 C1 #4 H12 5 1 5 0 109.726 0.890 -0.001 0.000 0.115
H12 C1 #4 H11 5 1 5 0 109.726 0.890 0.001 0.000 0.115
C1 C2 #5 C3 1 20 20 0 115.653 2.340 0.018 0.019 0.179
C3 C2 #5 C1 20 20 1 0 115.653 2.340 0.019 0.000 0.004
C1 C2 #5 C7 1 20 20 0 111.034 -2.279 0.018 -0.018 0.179
C7 C2 #5 C1 20 20 1 0 111.034 -2.279 0.034 -0.001 0.004
C1 C2 #5 H2 1 20 5 0 111.268 -2.789 0.018 -0.036 0.290
H2 C2 #5 C1 5 20 1 0 111.268 -2.789 0.004 -0.003 0.098
C3 C2 #5 C7 20 20 20 4 89.524 -0.770 0.019 -0.010 0.283
C7 C2 #5 C3 20 20 20 4 89.524 -0.770 0.034 -0.018 0.283
C3 C2 #5 H2 20 20 5 0 113.461 -0.479 0.019 -0.002 0.079
H2 C2 #5 C3 5 20 20 0 113.461 -0.479 0.004 -0.001 0.101
C7 C2 #5 H2 20 20 5 0 114.335 0.395 0.034 0.003 0.079
H2 C2 #5 C7 5 20 20 0 114.335 0.395 0.004 0.000 0.101
C2 C3 #6 C4 20 20 30 0 114.373 4.628 0.019 0.066 0.300
C4 C3 #6 C2 30 20 20 0 114.373 4.628 0.005 0.017 0.300
C2 C3 #6 C6 20 20 20 4 90.475 0.181 0.019 0.002 0.283
C6 C3 #6 C2 20 20 20 4 90.475 0.181 0.008 0.001 0.283
C2 C3 #6 H3 20 20 5 0 119.700 5.760 0.019 0.022 0.079
H3 C3 #6 C2 5 20 20 0 119.700 5.760 -0.001 -0.002 0.101
C4 C3 #6 C6 30 20 20 4 86.460 1.157 0.005 0.008 0.529
C6 C3 #6 C4 20 20 30 4 86.460 1.157 0.008 0.008 0.340
C4 C3 #6 H3 30 20 5 0 119.427 3.389 0.005 0.005 0.123
H3 C3 #6 C4 5 20 30 0 119.427 3.389 -0.001 -0.001 0.108
C6 C3 #6 H3 20 20 5 0 117.227 3.287 0.008 0.005 0.079
H3 C3 #6 C6 5 20 20 0 117.227 3.287 -0.001 -0.001 0.101
C3 C4 #7 C5 20 30 30 4 93.538 -1.975 0.005 -0.010 0.413
C5 C4 #7 C3 30 30 20 4 93.538 -1.975 0.004 -0.015 0.705
C3 C4 #7 H4 20 30 5 0 132.623 0.788 0.005 0.000 0.007
H4 C4 #7 C3 5 30 20 0 132.623 0.788 0.000 0.000 0.251
C5 C4 #7 H4 30 30 5 0 133.837 1.185 0.004 0.001 0.054
H4 C4 #7 C5 5 30 30 0 133.837 1.185 0.000 0.000 0.267
C4 C5 #8 C6 30 30 20 4 93.543 -1.970 0.004 -0.015 0.705
C6 C5 #8 C4 20 30 30 4 93.543 -1.970 0.005 -0.010 0.413
C4 C5 #8 H5 30 30 5 0 133.830 1.178 0.004 0.001 0.054
H5 C5 #8 C4 5 30 30 0 133.830 1.178 0.000 0.000 0.267
C6 C5 #8 H5 20 30 5 0 132.625 0.790 0.005 0.000 0.007
H5 C5 #8 C6 5 30 20 0 132.625 0.790 0.000 0.000 0.251
C3 C6 #9 C5 20 20 30 4 86.460 1.157 0.008 0.008 0.340
C5 C6 #9 C3 30 20 20 4 86.460 1.157 0.005 0.008 0.529
C3 C6 #9 C7 20 20 20 4 90.477 0.183 0.008 0.001 0.283
C7 C6 #9 C3 20 20 20 4 90.477 0.183 0.019 0.002 0.283
C3 C6 #9 H6 20 20 5 0 117.220 3.280 0.008 0.005 0.079
H6 C6 #9 C3 5 20 20 0 117.220 3.280 -0.001 -0.001 0.101
C5 C6 #9 C7 30 20 20 0 114.376 4.631 0.005 0.017 0.300
C7 C6 #9 C5 20 20 30 0 114.376 4.631 0.019 0.066 0.300
C5 C6 #9 H6 30 20 5 0 119.430 3.392 0.005 0.005 0.123
H6 C6 #9 C5 5 20 30 0 119.430 3.392 -0.001 -0.001 0.108
C7 C6 #9 H6 20 20 5 0 119.697 5.757 0.019 0.022 0.079
H6 C6 #9 C7 5 20 20 0 119.697 5.757 -0.001 -0.002 0.101
C2 C7 #10 C6 20 20 20 4 89.525 -0.769 0.034 -0.018 0.283
C6 C7 #10 C2 20 20 20 4 89.525 -0.769 0.019 -0.010 0.283
C2 C7 #10 C8 20 20 1 0 111.038 -2.275 0.034 -0.001 0.004
C8 C7 #10 C2 1 20 20 0 111.038 -2.275 0.018 -0.018 0.179
C2 C7 #10 H7 20 20 5 0 114.339 0.399 0.034 0.003 0.079
H7 C7 #10 C2 5 20 20 0 114.339 0.399 0.005 0.000 0.101
C6 C7 #10 C8 20 20 1 0 115.651 2.338 0.019 0.000 0.004
C8 C7 #10 C6 1 20 20 0 115.651 2.338 0.018 0.019 0.179
C6 C7 #10 H7 20 20 5 0 113.456 -0.484 0.019 -0.002 0.079
H7 C7 #10 C6 5 20 20 0 113.456 -0.484 0.005 -0.001 0.101
C8 C7 #10 H7 1 20 5 0 111.266 -2.791 0.018 -0.036 0.290
H7 C7 #10 C8 5 20 1 0 111.266 -2.791 0.005 -0.003 0.098
S1 C8 #11 C7 18 1 20 0 105.785 -2.175 0.004 -0.012 0.500
C7 C8 #11 S1 20 1 18 0 105.785 -2.175 0.018 -0.029 0.300
S1 C8 #11 H81 18 1 5 0 107.181 0.326 0.004 0.001 0.218
H81 C8 #11 S1 5 1 18 0 107.181 0.326 0.001 0.000 0.121
S1 C8 #11 H82 18 1 5 0 109.923 3.068 0.004 0.007 0.218
H82 C8 #11 S1 5 1 18 0 109.923 3.068 -0.001 -0.001 0.121
C7 C8 #11 H81 20 1 5 0 110.589 -0.411 0.018 -0.006 0.327
H81 C8 #11 C7 5 1 20 0 110.589 -0.411 0.001 0.000 0.069
C7 C8 #11 H82 20 1 5 0 113.394 2.394 0.018 0.035 0.327
H82 C8 #11 C7 5 1 20 0 113.394 2.394 -0.001 0.000 0.069
H81 C8 #11 H82 5 1 5 0 109.724 0.888 0.001 0.000 0.115
H82 C8 #11 H81 5 1 5 0 109.724 0.888 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0387
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C4 C5 H4 #16 20 30 30 5 0.411 0.000 0.008
C3 C4 H4 C5 #8 20 30 5 30 -0.557 0.000 0.008
C5 C4 H4 C3 #6 30 30 5 20 0.568 0.000 0.008
C4 C5 C6 H5 #17 30 30 20 5 0.406 0.000 0.008
C4 C5 H5 C6 #9 30 30 5 20 -0.562 0.000 0.008
C6 C5 H5 C4 #7 20 30 5 30 0.551 0.000 0.008
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0003
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 C2 #5 C3 18 1 20 20 0 -80.097 0.088 0.000 0.000 0.350
S1 C1 #4 C2 #5 C7 18 1 20 20 5 19.970 0.263 0.000 0.000 0.350
S1 C1 #4 C2 #5 H2 18 1 20 5 0 148.537 0.188 0.000 0.000 0.350
S1 C8 #11 C7 #10 C2 18 1 20 20 5 -19.966 0.263 0.000 0.000 0.350
S1 C8 #11 C7 #10 C6 18 1 20 20 0 80.103 0.088 0.000 0.000 0.350
S1 C8 #11 C7 #10 H7 18 1 20 5 0 -148.540 0.188 0.000 0.000 0.350
O1 S1 #1 C1 #4 C2 32 18 1 20 0 -141.534 0.071 0.000 0.000 0.100
O1 S1 #1 C1 #4 H11 32 18 1 5 0 95.703 0.830 0.000 0.585 0.388
O1 S1 #1 C1 #4 H12 32 18 1 5 0 -23.500 0.352 0.000 0.585 0.388
O1 S1 #1 C8 #11 C7 32 18 1 20 0 141.530 0.071 0.000 0.000 0.100
O1 S1 #1 C8 #11 H81 32 18 1 5 0 23.502 0.352 0.000 0.585 0.388
O1 S1 #1 C8 #11 H82 32 18 1 5 0 -95.695 0.830 0.000 0.585 0.388
O2 S1 #1 C1 #4 C2 32 18 1 20 0 83.342 0.033 0.000 0.000 0.100
O2 S1 #1 C1 #4 H11 32 18 1 5 0 -39.421 0.338 0.000 0.585 0.388
O2 S1 #1 C1 #4 H12 32 18 1 5 0 -158.624 0.187 0.000 0.585 0.388
O2 S1 #1 C8 #11 C7 32 18 1 20 0 -83.345 0.033 0.000 0.000 0.100
O2 S1 #1 C8 #11 H81 32 18 1 5 0 158.627 0.187 0.000 0.585 0.388
O2 S1 #1 C8 #11 H82 32 18 1 5 0 39.430 0.338 0.000 0.585 0.388
C1 S1 #1 C8 #11 C7 1 18 1 20 5 28.622 0.060 0.000 0.000 0.112
C1 S1 #1 C8 #11 H81 1 18 1 5 0 -89.406 0.000 0.000 0.000 0.000
C1 S1 #1 C8 #11 H82 1 18 1 5 0 151.397 0.000 0.000 0.000 0.000
C1 C2 #5 C3 #6 C4 1 20 20 30 0 -160.455 0.048 0.000 0.000 0.200
C1 C2 #5 C3 #6 C6 1 20 20 20 0 113.217 0.062 -0.063 -0.064 0.140
C1 C2 #5 C3 #6 H3 1 20 20 5 0 -8.887 0.397 0.067 0.081 0.347
C1 C2 #5 C7 #10 C6 1 20 20 20 0 -117.431 0.072 -0.063 -0.064 0.140
C1 C2 #5 C7 #10 C8 1 20 20 1 5 -0.002 0.236 0.000 0.000 0.236
C1 C2 #5 C7 #10 H7 1 20 20 5 0 126.902 0.401 0.067 0.081 0.347
C2 C1 #4 S1 #1 C8 20 1 18 1 5 -28.624 0.060 0.000 0.000 0.112
C2 C3 #6 C4 #7 C5 20 20 30 30 0 -88.918 0.000 0.000 0.000 0.000
C2 C3 #6 C4 #7 H4 20 20 30 5 0 91.640 0.000 0.000 0.000 0.000
C2 C3 #6 C6 #9 C5 20 20 20 30 0 114.392 0.196 0.000 0.000 0.200
C2 C3 #6 C6 #9 C7 20 20 20 20 4 -0.002 0.000 0.000 0.000 0.000
C2 C3 #6 C6 #9 H6 20 20 20 5 0 -124.155 0.291 -0.057 0.000 0.307
C2 C7 #10 C6 #9 C3 20 20 20 20 4 0.002 0.000 0.000 0.000 0.000
C2 C7 #10 C6 #9 C5 20 20 20 30 0 -86.327 0.081 0.000 0.000 0.200
C2 C7 #10 C6 #9 H6 20 20 20 5 0 122.097 0.293 -0.057 0.000 0.307
C2 C7 #10 C8 #11 H81 20 20 1 5 0 95.762 0.234 0.000 0.000 0.361
C2 C7 #10 C8 #11 H82 20 20 1 5 0 -140.505 0.267 0.000 0.000 0.361
C3 C2 #5 C1 #4 H11 20 20 1 5 0 40.438 0.087 0.000 0.000 0.361
C3 C2 #5 C1 #4 H12 20 20 1 5 0 164.167 0.059 0.000 0.000 0.361
C3 C2 #5 C7 #10 C6 20 20 20 20 4 -0.002 0.000 0.000 0.000 0.000
C3 C2 #5 C7 #10 C8 20 20 20 1 0 117.426 0.072 -0.063 -0.064 0.140
C3 C2 #5 C7 #10 H7 20 20 20 5 0 -115.669 0.287 -0.057 0.000 0.307
C3 C4 #7 C5 #8 C6 20 30 30 20 4 0.002 0.000 0.000 1.800 0.000
C3 C4 #7 C5 #8 H5 20 30 30 5 0 -179.435 0.001 0.000 12.000 0.000
C3 C6 #9 C5 #8 C4 20 20 30 30 4 -0.002 0.000 0.000 0.000 0.000
C3 C6 #9 C5 #8 H5 20 20 30 5 0 179.446 0.000 0.000 0.000 0.000
C3 C6 #9 C7 #10 C8 20 20 20 1 0 -113.218 0.062 -0.063 -0.064 0.140
C3 C6 #9 C7 #10 H7 20 20 20 5 0 116.468 0.289 -0.057 0.000 0.307
C4 C3 #6 C2 #5 C7 30 20 20 20 0 86.330 0.081 0.000 0.000 0.200
C4 C3 #6 C2 #5 H2 30 20 20 5 0 -30.132 0.099 0.000 0.000 0.200
C4 C3 #6 C6 #9 C5 30 20 20 30 4 0.002 0.000 0.000 0.000 0.000
C4 C3 #6 C6 #9 C7 30 20 20 20 0 -114.392 0.196 0.000 0.000 0.200
C4 C3 #6 C6 #9 H6 30 20 20 5 0 121.454 0.200 0.000 0.000 0.200
C4 C5 #8 C6 #9 C7 30 30 20 20 0 88.916 0.000 0.000 0.000 0.000
C4 C5 #8 C6 #9 H6 30 30 20 5 0 -119.427 0.000 0.000 0.000 0.000
C5 C4 #7 C3 #6 C6 30 30 20 20 4 -0.002 0.000 0.000 0.000 0.000
C5 C4 #7 C3 #6 H3 30 30 20 5 0 119.430 0.000 0.000 0.000 0.000
C5 C6 #9 C3 #6 H3 30 20 20 5 0 -121.449 0.200 0.000 0.000 0.200
C5 C6 #9 C7 #10 C8 30 20 20 1 0 160.453 0.048 0.000 0.000 0.200
C5 C6 #9 C7 #10 H7 30 20 20 5 0 30.139 0.099 0.000 0.000 0.200
C6 C3 #6 C2 #5 C7 20 20 20 20 4 0.002 0.000 0.000 0.000 0.000
C6 C3 #6 C2 #5 H2 20 20 20 5 0 -116.460 0.289 -0.057 0.000 0.307
C6 C3 #6 C4 #7 H4 20 20 30 5 0 -179.444 0.000 0.000 0.000 0.000
C6 C5 #8 C4 #7 H4 20 30 30 5 0 179.433 0.001 0.000 12.000 0.000
C6 C7 #10 C2 #5 H2 20 20 20 5 0 115.669 0.287 -0.057 0.000 0.307
C6 C7 #10 C8 #11 H81 20 20 1 5 0 -164.169 0.059 0.000 0.000 0.361
C6 C7 #10 C8 #11 H82 20 20 1 5 0 -40.436 0.087 0.000 0.000 0.361
C7 C2 #5 C1 #4 H11 20 20 1 5 0 140.505 0.267 0.000 0.000 0.361
C7 C2 #5 C1 #4 H12 20 20 1 5 0 -95.766 0.234 0.000 0.000 0.361
C7 C2 #5 C3 #6 H3 20 20 20 5 0 -122.102 0.293 -0.057 0.000 0.307
C7 C6 #9 C3 #6 H3 20 20 20 5 0 124.157 0.291 -0.057 0.000 0.307
C7 C6 #9 C5 #8 H5 20 20 30 5 0 -91.636 0.000 0.000 0.000 0.000
C8 S1 #1 C1 #4 H11 1 18 1 5 0 -151.387 0.000 0.000 0.000 0.000
C8 S1 #1 C1 #4 H12 1 18 1 5 0 89.410 0.000 0.000 0.000 0.000
C8 C7 #10 C2 #5 H2 1 20 20 5 0 -126.903 0.401 0.067 0.081 0.347
C8 C7 #10 C6 #9 H6 1 20 20 5 0 8.878 0.397 0.067 0.081 0.347
H11 C1 #4 C2 #5 H2 5 1 20 5 0 -90.928 0.180 0.000 0.000 0.344
H12 C1 #4 C2 #5 H2 5 1 20 5 0 32.801 0.147 0.000 0.000 0.344
H2 C2 #5 C3 #6 H3 5 20 20 5 0 121.436 0.423 0.000 0.000 0.424
H2 C2 #5 C7 #10 H7 5 20 20 5 0 0.002 0.424 0.000 0.000 0.424
H3 C3 #6 C4 #7 H4 5 20 30 5 0 -60.012 0.000 0.000 0.000 0.000
H3 C3 #6 C6 #9 H6 5 20 20 5 0 0.004 0.424 0.000 0.000 0.424
H4 C4 #7 C5 #8 H5 5 30 30 5 0 -0.004 0.000 0.000 12.000 0.000
H5 C5 #8 C6 #9 H6 5 30 20 5 0 60.021 0.000 0.000 0.000 0.000
H6 C6 #9 C7 #10 H7 5 20 20 5 0 -121.436 0.423 0.000 0.000 0.424
H7 C7 #10 C8 #11 H81 5 20 1 5 0 -32.812 0.147 0.000 0.000 0.344
H7 C7 #10 C8 #11 H82 5 20 1 5 0 90.921 0.180 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 14.1317
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
3.452 7.364 24.212 -16.848 -3.912 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O1 #2 3.775 -0.069 0.074 -0.143 0.000 3.795 0.069
C2 #5 O2 #3 3.253 0.082 0.458 -0.376 0.000 3.795 0.069
C3 #6 S1 #1 3.346 0.264 1.081 -0.816 11.028 3.968 0.135
C3 #6 O2 #3 3.289 0.052 0.403 -0.350 -8.921 3.795 0.069
C4 #7 S1 #1 4.768 -0.080 0.018 -0.099 -21.628 4.100 0.133
C4 #7 C1 #4 3.916 -0.062 0.110 -0.172 -1.902 4.075 0.067
C5 #8 S1 #1 4.768 -0.080 0.018 -0.099 -21.628 4.100 0.133
C5 #8 C1 #4 4.349 -0.058 0.029 -0.087 -2.287 4.075 0.067
C5 #8 C2 #5 2.950 1.609 2.683 -1.074 0.000 4.075 0.067
C6 #9 S1 #1 3.346 0.264 1.081 -0.816 11.028 3.968 0.135
C6 #9 O2 #3 3.289 0.052 0.403 -0.350 -8.921 3.795 0.069
C6 #9 C1 #4 3.288 0.171 0.609 -0.438 1.083 3.938 0.068
C7 #10 O1 #2 3.775 -0.069 0.074 -0.143 0.000 3.795 0.069
C7 #10 O2 #3 3.253 0.082 0.458 -0.376 0.000 3.795 0.069
C7 #10 C4 #7 2.950 1.609 2.683 -1.074 0.000 4.075 0.067
C8 #11 C3 #6 3.288 0.171 0.609 -0.438 1.083 3.938 0.068
C8 #11 C4 #7 4.349 -0.058 0.029 -0.087 -2.287 4.075 0.067
C8 #11 C5 #8 3.916 -0.062 0.110 -0.172 -1.903 4.075 0.067
H11 #12 O1 #2 3.175 -0.029 0.072 -0.101 0.000 3.368 0.034
H11 #12 O2 #3 2.749 0.141 0.399 -0.258 0.000 3.368 0.034
H11 #12 C3 #6 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H11 #12 C6 #9 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028
H11 #12 C7 #10 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H11 #12 C8 #11 3.589 -0.028 0.029 -0.057 0.000 3.599 0.028
H12 #13 O1 #2 2.639 0.287 0.621 -0.335 0.000 3.368 0.034
H12 #13 O2 #3 3.493 -0.033 0.022 -0.054 0.000 3.368 0.034
H12 #13 C3 #6 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028
H12 #13 C7 #10 3.091 0.031 0.182 -0.151 0.000 3.599 0.028
H12 #13 C8 #11 3.078 0.036 0.191 -0.155 0.000 3.599 0.028
H2 #14 S1 #1 3.567 -0.054 0.071 -0.124 0.000 3.643 0.054
H2 #14 C4 #7 2.702 0.715 1.154 -0.439 0.000 3.793 0.025
H2 #14 C5 #8 3.259 0.027 0.158 -0.132 0.000 3.793 0.025
H2 #14 C6 #9 2.953 0.104 0.307 -0.203 0.000 3.599 0.028
H2 #14 C8 #11 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H2 #14 H11 #12 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022
H2 #14 H12 #13 2.376 0.128 0.312 -0.184 0.000 2.970 0.022
H3 #15 S1 #1 3.403 -0.041 0.128 -0.169 0.000 3.643 0.054
H3 #15 O2 #3 2.959 0.011 0.171 -0.160 0.000 3.368 0.034
H3 #15 C1 #4 2.783 0.286 0.584 -0.297 0.000 3.599 0.028
H3 #15 C5 #8 2.917 0.271 0.540 -0.269 0.000 3.793 0.025
H3 #15 C7 #10 3.033 0.056 0.226 -0.171 0.000 3.599 0.028
H3 #15 C8 #11 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028
H3 #15 H11 #12 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H3 #15 H2 #14 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H4 #16 C2 #5 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H4 #16 C6 #9 3.173 0.006 0.134 -0.128 1.600 3.599 0.028
H4 #16 H3 #15 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022
H5 #17 C3 #6 3.173 0.006 0.134 -0.128 1.600 3.599 0.028
H5 #17 C7 #10 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H5 #17 H4 #16 2.852 -0.020 0.036 -0.056 1.931 2.970 0.022
H6 #18 S1 #1 3.402 -0.041 0.128 -0.169 0.000 3.643 0.054
H6 #18 O2 #3 2.959 0.011 0.171 -0.160 0.000 3.368 0.034
H6 #18 C1 #4 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028
H6 #18 C2 #5 3.033 0.056 0.226 -0.171 0.000 3.599 0.028
H6 #18 C4 #7 2.918 0.270 0.540 -0.269 0.000 3.793 0.025
H6 #18 C8 #11 2.783 0.286 0.584 -0.297 0.000 3.599 0.028
H6 #18 H3 #15 2.533 0.030 0.152 -0.122 0.000 2.970 0.022
H6 #18 H5 #17 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022
H7 #19 S1 #1 3.567 -0.054 0.071 -0.124 0.000 3.643 0.054
H7 #19 C1 #4 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H7 #19 C3 #6 2.953 0.104 0.306 -0.203 0.000 3.599 0.028
H7 #19 C4 #7 3.259 0.027 0.158 -0.132 0.000 3.793 0.025
H7 #19 C5 #8 2.702 0.715 1.154 -0.439 0.000 3.793 0.025
H7 #19 H2 #14 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H7 #19 H6 #18 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H81 #20 O1 #2 2.639 0.287 0.621 -0.335 0.000 3.368 0.034
H81 #20 O2 #3 3.493 -0.033 0.022 -0.054 0.000 3.368 0.034
H81 #20 C1 #4 3.078 0.036 0.191 -0.155 0.000 3.599 0.028
H81 #20 C2 #5 3.091 0.031 0.182 -0.151 0.000 3.599 0.028
H81 #20 C6 #9 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028
H81 #20 H12 #13 3.121 -0.020 0.011 -0.031 0.000 2.970 0.022
H81 #20 H7 #19 2.376 0.128 0.311 -0.183 0.000 2.970 0.022
H82 #21 O1 #2 3.175 -0.029 0.072 -0.101 0.000 3.368 0.034
H82 #21 O2 #3 2.749 0.141 0.399 -0.258 0.000 3.368 0.034
H82 #21 C1 #4 3.589 -0.028 0.029 -0.057 0.000 3.599 0.028
H82 #21 C2 #5 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H82 #21 C3 #6 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028
H82 #21 C6 #9 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H82 #21 H6 #18 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H82 #21 H7 #19 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SODIUM N,N-DIMETHYLAMMONIUM-2-PROPANE-1,3-DITHIOSULFONATE M 981051411
New Structure Name/Conformational Index: DONFOB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO3 S2 #2 SO3 S3 #3 S S4 #4 S
N1 #5 NR+ O1 #6 O3S O2 #7 O3S O3 #8 O3S
O4 #9 O3S O5 #10 O3S O6 #11 O3S C1 #12 CR
C2 #13 CR C3 #14 CR C4 #15 CR C5 #16 CR
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HNR+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 S2 #2 18 S3 #3 15 S4 #4 15
N1 #5 34 O1 #6 32 O2 #7 32 O3 #8 32
O4 #9 32 O5 #10 32 O6 #11 32 C1 #12 1
C2 #13 1 C3 #14 1 C4 #15 1 C5 #16 1
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000
N1 #5 1.000 O1 #6 -0.333 O2 #7 -0.333 O3 #8 -0.333
O4 #9 -0.333 O5 #10 -0.333 O6 #11 -0.333 C1 #12 0.000
C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.568 S2 #2 1.568 S3 #3 -0.348 S4 #4 -0.348
N1 #5 -0.959 O1 #6 -0.817 O2 #7 -0.817 O3 #8 -0.817
O4 #9 -0.817 O5 #10 -0.817 O6 #11 -0.817 C1 #12 0.503
C2 #13 0.503 C3 #14 0.503 C4 #15 0.230 C5 #16 0.230
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -154.02319
Bond Stretching 2.87705
Angle Bending 22.43937
Out-of-Plane Bending 0.00000
Stretch-Bend 0.48869
Bond Torsion
Rotatable Bonds 3.61167
Ring Bonds 0.00000
Total Torsion 3.61167
Nonbonded
vdW Repulsion 56.54805
vdW Attraction -35.71022
Net vdW 20.83783
Electrostatic -204.27779
RMS gradient = 2.86E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 S3 #3 18 15 0 2.093 2.094 -0.001 0.000 2.214
S1 #1 O1 #6 18 32 0 1.463 1.450 0.013 0.133 10.748
S1 #1 O2 #7 18 32 0 1.452 1.450 0.002 0.003 10.748
S1 #1 O3 #8 18 32 0 1.451 1.450 0.001 0.001 10.748
S2 #2 S4 #4 18 15 0 2.110 2.094 0.016 0.040 2.214
S2 #2 O4 #9 18 32 0 1.459 1.450 0.009 0.057 10.748
S2 #2 O5 #10 18 32 0 1.458 1.450 0.008 0.048 10.748
S2 #2 O6 #11 18 32 0 1.453 1.450 0.003 0.006 10.748
S3 #3 C5 #16 15 1 0 1.819 1.805 0.014 0.040 2.893
S4 #4 C4 #15 15 1 0 1.810 1.805 0.005 0.005 2.893
N1 #5 C1 #12 34 1 0 1.510 1.480 0.030 0.232 3.844
N1 #5 C2 #13 34 1 0 1.482 1.480 0.002 0.001 3.844
N1 #5 C3 #14 34 1 0 1.536 1.480 0.056 0.776 3.844
N1 #5 H12 #28 34 36 0 1.049 1.028 0.021 0.190 6.163
C1 #12 H1 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #12 H2 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766
C1 #12 H3 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766
C2 #13 H4 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #13 H5 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #13 H6 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766
C3 #14 C4 #15 1 1 0 1.551 1.508 0.043 0.518 4.258
C3 #14 C5 #16 1 1 0 1.562 1.508 0.054 0.812 4.258
C3 #14 H7 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #15 H8 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C4 #15 H9 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #16 H10 #26 1 5 0 1.097 1.093 0.004 0.004 4.766
C5 #16 H11 #27 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.8770
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S3 S1 #1 O1 15 18 32 0 98.916 107.170 -8.254 2.365 1.497
S3 S1 #1 O2 15 18 32 0 101.937 107.170 -5.233 0.932 1.497
S3 S1 #1 O3 15 18 32 0 103.281 107.170 -3.889 0.510 1.497
O1 S1 #1 O2 32 18 32 0 114.800 120.924 -6.124 1.345 1.569
O1 S1 #1 O3 32 18 32 0 116.172 120.924 -4.752 0.803 1.569
O2 S1 #1 O3 32 18 32 0 117.592 120.924 -3.332 0.391 1.569
S4 S2 #2 O4 15 18 32 0 101.365 107.170 -5.805 1.151 1.497
S4 S2 #2 O5 15 18 32 0 101.611 107.170 -5.559 1.054 1.497
S4 S2 #2 O6 15 18 32 0 103.180 107.170 -3.990 0.537 1.497
O4 S2 #2 O5 32 18 32 0 114.263 120.924 -6.661 1.597 1.569
O4 S2 #2 O6 32 18 32 0 116.505 120.924 -4.419 0.692 1.569
O5 S2 #2 O6 32 18 32 0 116.488 120.924 -4.436 0.698 1.569
S1 S3 #3 C5 18 15 1 0 101.879 101.641 0.238 0.002 1.309
S2 S4 #4 C4 18 15 1 0 97.976 101.641 -3.665 0.395 1.309
C1 N1 #5 C2 1 34 1 0 112.995 112.251 0.744 0.010 0.862
C1 N1 #5 C3 1 34 1 0 111.758 112.251 -0.493 0.005 0.862
C1 N1 #5 H12 1 34 36 0 100.268 111.206 -10.938 1.626 0.576
C2 N1 #5 C3 1 34 1 0 117.737 112.251 5.486 0.547 0.862
C2 N1 #5 H12 1 34 36 0 106.914 111.206 -4.292 0.240 0.576
C3 N1 #5 H12 1 34 36 0 105.156 111.206 -6.050 0.482 0.576
N1 C1 #12 H1 34 1 5 0 107.519 106.224 1.295 0.032 0.872
N1 C1 #12 H2 34 1 5 0 109.134 106.224 2.910 0.159 0.872
N1 C1 #12 H3 34 1 5 0 108.697 106.224 2.473 0.115 0.872
H1 C1 #12 H2 5 1 5 0 109.859 108.836 1.023 0.012 0.516
H1 C1 #12 H3 5 1 5 0 109.103 108.836 0.267 0.001 0.516
H2 C1 #12 H3 5 1 5 0 112.401 108.836 3.565 0.140 0.516
N1 C2 #13 H4 34 1 5 0 109.142 106.224 2.918 0.159 0.872
N1 C2 #13 H5 34 1 5 0 108.111 106.224 1.887 0.067 0.872
N1 C2 #13 H6 34 1 5 0 109.467 106.224 3.243 0.197 0.872
H4 C2 #13 H5 5 1 5 0 110.139 108.836 1.303 0.019 0.516
H4 C2 #13 H6 5 1 5 0 110.257 108.836 1.421 0.023 0.516
H5 C2 #13 H6 5 1 5 0 109.688 108.836 0.852 0.008 0.516
N1 C3 #14 C4 34 1 1 0 109.654 106.493 3.161 0.253 1.179
N1 C3 #14 C5 34 1 1 0 113.961 106.493 7.468 1.366 1.179
N1 C3 #14 H7 34 1 5 0 104.726 106.224 -1.498 0.043 0.872
C4 C3 #14 C5 1 1 1 0 109.220 109.608 -0.388 0.003 0.851
C4 C3 #14 H7 1 1 5 0 111.673 110.549 1.124 0.017 0.636
C5 C3 #14 H7 1 1 5 0 107.565 110.549 -2.984 0.127 0.636
S4 C4 #15 C3 15 1 1 0 112.821 107.397 5.424 0.461 0.743
S4 C4 #15 H8 15 1 5 0 107.607 109.609 -2.002 0.051 0.576
S4 C4 #15 H9 15 1 5 0 108.360 109.609 -1.249 0.020 0.576
C3 C4 #15 H8 1 1 5 0 110.961 110.549 0.412 0.002 0.636
C3 C4 #15 H9 1 1 5 0 111.788 110.549 1.239 0.021 0.636
H8 C4 #15 H9 5 1 5 0 104.909 108.836 -3.927 0.179 0.516
S3 C5 #16 C3 15 1 1 0 121.270 107.397 13.873 2.831 0.743
S3 C5 #16 H10 15 1 5 0 107.801 109.609 -1.808 0.042 0.576
S3 C5 #16 H11 15 1 5 0 103.658 109.609 -5.951 0.466 0.576
C3 C5 #16 H10 1 1 5 0 108.347 110.549 -2.202 0.069 0.636
C3 C5 #16 H11 1 1 5 0 109.513 110.549 -1.036 0.015 0.636
H10 C5 #16 H11 5 1 5 0 105.101 108.836 -3.735 0.162 0.516
TOTAL ANGLE STRAIN ENERGY = 22.4394
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S3 S1 #1 O1 15 18 32 0 98.916 -8.254 -0.001 0.007 0.250
O1 S1 #1 S3 32 18 15 0 98.916 -8.254 0.013 -0.069 0.250
S3 S1 #1 O2 15 18 32 0 101.937 -5.233 -0.001 0.005 0.250
O2 S1 #1 S3 32 18 15 0 101.937 -5.233 0.002 -0.006 0.250
S3 S1 #1 O3 15 18 32 0 103.281 -3.889 -0.001 0.004 0.250
O3 S1 #1 S3 32 18 15 0 103.281 -3.889 0.001 -0.002 0.250
O1 S1 #1 O2 32 18 32 0 114.800 -6.124 0.013 -0.083 0.404
O2 S1 #1 O1 32 18 32 0 114.800 -6.124 0.002 -0.012 0.404
O1 S1 #1 O3 32 18 32 0 116.172 -4.752 0.013 -0.064 0.404
O3 S1 #1 O1 32 18 32 0 116.172 -4.752 0.001 -0.004 0.404
O2 S1 #1 O3 32 18 32 0 117.592 -3.332 0.002 -0.007 0.404
O3 S1 #1 O2 32 18 32 0 117.592 -3.332 0.001 -0.003 0.404
S4 S2 #2 O4 15 18 32 0 101.365 -5.805 0.016 -0.059 0.250
O4 S2 #2 S4 32 18 15 0 101.365 -5.805 0.009 -0.032 0.250
S4 S2 #2 O5 15 18 32 0 101.611 -5.559 0.016 -0.056 0.250
O5 S2 #2 S4 32 18 15 0 101.611 -5.559 0.008 -0.028 0.250
S4 S2 #2 O6 15 18 32 0 103.180 -3.990 0.016 -0.040 0.250
O6 S2 #2 S4 32 18 15 0 103.180 -3.990 0.003 -0.007 0.250
O4 S2 #2 O5 32 18 32 0 114.263 -6.661 0.009 -0.059 0.404
O5 S2 #2 O4 32 18 32 0 114.263 -6.661 0.008 -0.053 0.404
O4 S2 #2 O6 32 18 32 0 116.505 -4.419 0.009 -0.039 0.404
O6 S2 #2 O4 32 18 32 0 116.505 -4.419 0.003 -0.013 0.404
O5 S2 #2 O6 32 18 32 0 116.488 -4.436 0.008 -0.036 0.404
O6 S2 #2 O5 32 18 32 0 116.488 -4.436 0.003 -0.013 0.404
S1 S3 #3 C5 18 15 1 0 101.879 0.238 -0.001 0.000 0.250
C5 S3 #3 S1 1 15 18 0 101.879 0.238 0.014 0.002 0.250
S2 S4 #4 C4 18 15 1 0 97.976 -3.665 0.016 -0.037 0.250
C4 S4 #4 S2 1 15 18 0 97.976 -3.665 0.005 -0.011 0.250
C1 N1 #5 C2 1 34 1 0 112.995 0.744 0.030 0.011 0.202
C2 N1 #5 C1 1 34 1 0 112.995 0.744 0.002 0.001 0.202
C1 N1 #5 C3 1 34 1 0 111.758 -0.493 0.030 -0.007 0.202
C3 N1 #5 C1 1 34 1 0 111.758 -0.493 0.056 -0.014 0.202
C1 N1 #5 H12 1 34 36 0 100.268 -10.938 0.030 -0.131 0.160
H12 N1 #5 C1 36 34 1 0 100.268 -10.938 0.021 0.005 -0.009
C2 N1 #5 C3 1 34 1 0 117.737 5.486 0.002 0.006 0.202
C3 N1 #5 C2 1 34 1 0 117.737 5.486 0.056 0.156 0.202
C2 N1 #5 H12 1 34 36 0 106.914 -4.292 0.002 -0.004 0.160
H12 N1 #5 C2 36 34 1 0 106.914 -4.292 0.021 0.002 -0.009
C3 N1 #5 H12 1 34 36 0 105.156 -6.050 0.056 -0.136 0.160
H12 N1 #5 C3 36 34 1 0 105.156 -6.050 0.021 0.003 -0.009
N1 C1 #12 H1 34 1 5 0 107.519 1.295 0.030 0.033 0.342
H1 C1 #12 N1 5 1 34 0 107.519 1.295 0.001 0.000 -0.003
N1 C1 #12 H2 34 1 5 0 109.134 2.910 0.030 0.075 0.342
H2 C1 #12 N1 5 1 34 0 109.134 2.910 -0.002 0.000 -0.003
N1 C1 #12 H3 34 1 5 0 108.697 2.473 0.030 0.063 0.342
H3 C1 #12 N1 5 1 34 0 108.697 2.473 -0.001 0.000 -0.003
H1 C1 #12 H2 5 1 5 0 109.859 1.023 0.001 0.000 0.115
H2 C1 #12 H1 5 1 5 0 109.859 1.023 -0.002 -0.001 0.115
H1 C1 #12 H3 5 1 5 0 109.103 0.267 0.001 0.000 0.115
H3 C1 #12 H1 5 1 5 0 109.103 0.267 -0.001 0.000 0.115
H2 C1 #12 H3 5 1 5 0 112.401 3.565 -0.002 -0.002 0.115
H3 C1 #12 H2 5 1 5 0 112.401 3.565 -0.001 -0.001 0.115
N1 C2 #13 H4 34 1 5 0 109.142 2.918 0.002 0.006 0.342
H4 C2 #13 N1 5 1 34 0 109.142 2.918 0.000 0.000 -0.003
N1 C2 #13 H5 34 1 5 0 108.111 1.887 0.002 0.004 0.342
H5 C2 #13 N1 5 1 34 0 108.111 1.887 0.001 0.000 -0.003
N1 C2 #13 H6 34 1 5 0 109.467 3.243 0.002 0.006 0.342
H6 C2 #13 N1 5 1 34 0 109.467 3.243 -0.002 0.000 -0.003
H4 C2 #13 H5 5 1 5 0 110.139 1.303 0.000 0.000 0.115
H5 C2 #13 H4 5 1 5 0 110.139 1.303 0.001 0.000 0.115
H4 C2 #13 H6 5 1 5 0 110.257 1.421 0.000 0.000 0.115
H6 C2 #13 H4 5 1 5 0 110.257 1.421 -0.002 -0.001 0.115
H5 C2 #13 H6 5 1 5 0 109.688 0.852 0.001 0.000 0.115
H6 C2 #13 H5 5 1 5 0 109.688 0.852 -0.002 0.000 0.115
N1 C3 #14 C4 34 1 1 0 109.654 3.161 0.056 0.194 0.436
C4 C3 #14 N1 1 1 34 0 109.654 3.161 0.043 0.080 0.236
N1 C3 #14 C5 34 1 1 0 113.961 7.468 0.056 0.458 0.436
C5 C3 #14 N1 1 1 34 0 113.961 7.468 0.054 0.240 0.236
N1 C3 #14 H7 34 1 5 0 104.726 -1.498 0.056 -0.072 0.342
H7 C3 #14 N1 5 1 34 0 104.726 -1.498 0.003 0.000 -0.003
C4 C3 #14 C5 1 1 1 0 109.220 -0.388 0.043 -0.009 0.206
C5 C3 #14 C4 1 1 1 0 109.220 -0.388 0.054 -0.011 0.206
C4 C3 #14 H7 1 1 5 0 111.673 1.124 0.043 0.027 0.227
H7 C3 #14 C4 5 1 1 0 111.673 1.124 0.003 0.001 0.070
C5 C3 #14 H7 1 1 5 0 107.565 -2.984 0.054 -0.092 0.227
H7 C3 #14 C5 5 1 1 0 107.565 -2.984 0.003 -0.002 0.070
S4 C4 #15 C3 15 1 1 0 112.821 5.424 0.005 0.014 0.217
C3 C4 #15 S4 1 1 15 0 112.821 5.424 0.043 0.081 0.139
S4 C4 #15 H8 15 1 5 0 107.607 -2.002 0.005 -0.006 0.255
H8 C4 #15 S4 5 1 15 0 107.607 -2.002 0.003 0.000 0.018
S4 C4 #15 H9 15 1 5 0 108.360 -1.249 0.005 -0.004 0.255
H9 C4 #15 S4 5 1 15 0 108.360 -1.249 0.000 0.000 0.018
C3 C4 #15 H8 1 1 5 0 110.961 0.412 0.043 0.010 0.227
H8 C4 #15 C3 5 1 1 0 110.961 0.412 0.003 0.000 0.070
C3 C4 #15 H9 1 1 5 0 111.788 1.239 0.043 0.030 0.227
H9 C4 #15 C3 5 1 1 0 111.788 1.239 0.000 0.000 0.070
H8 C4 #15 H9 5 1 5 0 104.909 -3.927 0.003 -0.003 0.115
H9 C4 #15 H8 5 1 5 0 104.909 -3.927 0.000 0.000 0.115
S3 C5 #16 C3 15 1 1 0 121.270 13.873 0.014 0.106 0.217
C3 C5 #16 S3 1 1 15 0 121.270 13.873 0.054 0.263 0.139
S3 C5 #16 H10 15 1 5 0 107.801 -1.808 0.014 -0.016 0.255
H10 C5 #16 S3 5 1 15 0 107.801 -1.808 0.004 0.000 0.018
S3 C5 #16 H11 15 1 5 0 103.658 -5.951 0.014 -0.054 0.255
H11 C5 #16 S3 5 1 15 0 103.658 -5.951 0.003 -0.001 0.018
C3 C5 #16 H10 1 1 5 0 108.347 -2.202 0.054 -0.068 0.227
H10 C5 #16 C3 5 1 1 0 108.347 -2.202 0.004 -0.001 0.070
C3 C5 #16 H11 1 1 5 0 109.513 -1.036 0.054 -0.032 0.227
H11 C5 #16 C3 5 1 1 0 109.513 -1.036 0.003 0.000 0.070
H10 C5 #16 H11 5 1 5 0 105.101 -3.735 0.004 -0.004 0.115
H11 C5 #16 H10 5 1 5 0 105.101 -3.735 0.003 -0.003 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4887
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 S3 #3 C5 #16 C3 18 15 1 1 0 52.079 0.017 0.000 0.000 0.400
S1 S3 #3 C5 #16 H10 18 15 1 5 0 -73.496 0.048 0.000 0.000 0.400
S1 S3 #3 C5 #16 H11 18 15 1 5 0 175.428 0.006 0.000 0.000 0.400
S2 S4 #4 C4 #15 C3 18 15 1 1 0 93.654 0.238 0.000 0.000 0.400
S2 S4 #4 C4 #15 H8 18 15 1 5 0 -143.613 0.266 0.000 0.000 0.400
S2 S4 #4 C4 #15 H9 18 15 1 5 0 -30.675 0.193 0.000 0.000 0.400
S3 C5 #16 C3 #14 N1 15 1 1 34 0 23.427 0.201 0.000 0.000 0.300
S3 C5 #16 C3 #14 C4 15 1 1 1 0 146.432 0.154 -0.714 0.698 0.000
S3 C5 #16 C3 #14 H7 15 1 1 5 0 -92.196 0.111 1.142 -0.644 0.367
S4 C4 #15 C3 #14 N1 15 1 1 34 0 -147.303 0.171 0.000 0.000 0.300
S4 C4 #15 C3 #14 C5 15 1 1 1 0 87.162 0.322 -0.714 0.698 0.000
S4 C4 #15 C3 #14 H7 15 1 1 5 0 -31.684 1.047 1.142 -0.644 0.367
N1 C3 #14 C4 #15 H8 34 1 1 5 0 91.858 -0.042 0.692 -0.530 0.278
N1 C3 #14 C4 #15 H9 34 1 1 5 0 -24.876 0.742 0.692 -0.530 0.278
N1 C3 #14 C5 #16 H10 34 1 1 5 0 148.752 0.056 0.692 -0.530 0.278
N1 C3 #14 C5 #16 H11 34 1 1 5 0 -97.124 -0.029 0.692 -0.530 0.278
O1 S1 #1 S3 #3 C5 32 18 15 1 0 -78.800 0.036 0.000 0.000 0.160
O2 S1 #1 S3 #3 C5 32 18 15 1 0 39.047 0.044 0.000 0.000 0.160
O3 S1 #1 S3 #3 C5 32 18 15 1 0 161.480 0.035 0.000 0.000 0.160
O4 S2 #2 S4 #4 C4 32 18 15 1 0 -51.709 0.007 0.000 0.000 0.160
O5 S2 #2 S4 #4 C4 32 18 15 1 0 66.273 0.004 0.000 0.000 0.160
O6 S2 #2 S4 #4 C4 32 18 15 1 0 -172.678 0.006 0.000 0.000 0.160
C1 N1 #5 C2 #13 H4 1 34 1 5 0 -58.546 0.000 0.000 0.000 0.247
C1 N1 #5 C2 #13 H5 1 34 1 5 0 61.253 0.000 0.000 0.000 0.247
C1 N1 #5 C2 #13 H6 1 34 1 5 0 -179.304 0.000 0.000 0.000 0.247
C1 N1 #5 C3 #14 C4 1 34 1 1 0 78.382 0.054 0.000 0.000 0.250
C1 N1 #5 C3 #14 C5 1 34 1 1 0 -158.850 0.069 0.000 0.000 0.250
C1 N1 #5 C3 #14 H7 1 34 1 5 0 -41.575 0.053 0.000 0.000 0.247
C2 N1 #5 C1 #12 H1 1 34 1 5 0 -54.705 0.005 0.000 0.000 0.247
C2 N1 #5 C1 #12 H2 1 34 1 5 0 64.411 0.003 0.000 0.000 0.247
C2 N1 #5 C1 #12 H3 1 34 1 5 0 -172.683 0.009 0.000 0.000 0.247
C2 N1 #5 C3 #14 C4 1 34 1 1 0 -54.862 0.004 0.000 0.000 0.250
C2 N1 #5 C3 #14 C5 1 34 1 1 0 67.906 0.011 0.000 0.000 0.250
C2 N1 #5 C3 #14 H7 1 34 1 5 0 -174.818 0.005 0.000 0.000 0.247
C3 N1 #5 C1 #12 H1 1 34 1 5 0 169.754 0.017 0.000 0.000 0.247
C3 N1 #5 C1 #12 H2 1 34 1 5 0 -71.130 0.020 0.000 0.000 0.247
C3 N1 #5 C1 #12 H3 1 34 1 5 0 51.776 0.011 0.000 0.000 0.247
C3 N1 #5 C2 #13 H4 1 34 1 5 0 74.150 0.032 0.000 0.000 0.247
C3 N1 #5 C2 #13 H5 1 34 1 5 0 -166.050 0.032 0.000 0.000 0.247
C3 N1 #5 C2 #13 H6 1 34 1 5 0 -46.607 0.029 0.000 0.000 0.247
C4 C3 #14 N1 #5 H12 1 1 34 36 0 -173.742 0.005 0.000 0.000 0.187
C4 C3 #14 C5 #16 H10 1 1 1 5 0 -88.243 -0.180 0.639 -0.630 0.264
C4 C3 #14 C5 #16 H11 1 1 1 5 0 25.882 0.647 0.639 -0.630 0.264
C5 C3 #14 N1 #5 H12 1 1 34 36 0 -50.974 0.010 0.000 0.000 0.187
C5 C3 #14 C4 #15 H8 1 1 1 5 0 -33.677 0.498 0.639 -0.630 0.264
C5 C3 #14 C4 #15 H9 1 1 1 5 0 -150.411 0.017 0.639 -0.630 0.264
H1 C1 #12 N1 #5 H12 5 1 34 36 0 58.753 0.000 0.000 0.000 0.259
H2 C1 #12 N1 #5 H12 5 1 34 36 0 177.869 0.001 0.000 0.000 0.259
H3 C1 #12 N1 #5 H12 5 1 34 36 0 -59.225 0.000 0.000 0.000 0.259
H4 C2 #13 N1 #5 H12 5 1 34 36 0 -167.903 0.025 0.000 0.000 0.259
H5 C2 #13 N1 #5 H12 5 1 34 36 0 -48.104 0.024 0.000 0.000 0.259
H6 C2 #13 N1 #5 H12 5 1 34 36 0 71.339 0.022 0.000 0.000 0.259
H7 C3 #14 N1 #5 H12 5 1 34 36 0 66.301 0.007 0.000 0.000 0.259
H7 C3 #14 C4 #15 H8 5 1 1 5 0 -152.523 -0.143 0.284 -1.386 0.314
H7 C3 #14 C4 #15 H9 5 1 1 5 0 90.743 -1.083 0.284 -1.386 0.314
H7 C3 #14 C5 #16 H10 5 1 1 5 0 33.129 -0.022 0.284 -1.386 0.314
H7 C3 #14 C5 #16 H11 5 1 1 5 0 147.254 -0.203 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 3.6117
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-179.828 20.838 56.548 -35.710 -204.278 3.612
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S4 #4 S3 #3 5.323 -0.126 0.020 -0.146 7.485 4.369 0.268
N1 #5 S1 #1 3.402 0.130 0.856 -0.726 -144.650 3.945 0.138
N1 #5 S2 #2 4.513 -0.091 0.024 -0.114 -109.430 3.945 0.138
N1 #5 S3 #3 3.191 1.502 2.958 -1.456 25.647 4.162 0.130
N1 #5 S4 #4 4.075 -0.128 0.170 -0.299 20.149 4.162 0.130
O1 #6 N1 #5 2.558 3.500 5.251 -1.750 99.716 3.767 0.072
O2 #7 N1 #5 3.768 -0.072 0.072 -0.144 68.120 3.767 0.072
O4 #9 N1 #5 3.684 -0.071 0.096 -0.167 69.657 3.767 0.072
C1 #12 S1 #1 4.220 -0.119 0.061 -0.180 61.332 3.968 0.135
C1 #12 S2 #2 4.115 -0.128 0.084 -0.212 62.883 3.968 0.135
C1 #12 S3 #3 4.554 -0.104 0.042 -0.146 -12.624 4.180 0.128
C1 #12 S4 #4 4.419 -0.116 0.062 -0.178 -13.007 4.180 0.128
C1 #12 O1 #6 3.122 0.242 0.733 -0.491 -43.005 3.795 0.069
C1 #12 O4 #9 3.011 0.472 1.091 -0.620 -44.564 3.795 0.069
C1 #12 O5 #10 4.375 -0.043 0.011 -0.054 -30.829 3.795 0.069
C2 #13 S1 #1 4.308 -0.111 0.046 -0.157 60.099 3.968 0.135
C2 #13 S3 #3 3.574 0.166 0.875 -0.710 -16.039 4.180 0.128
C2 #13 S4 #4 4.820 -0.081 0.020 -0.100 -11.935 4.180 0.128
C2 #13 O1 #6 3.435 -0.025 0.240 -0.264 -39.143 3.795 0.069
C3 #14 S1 #1 3.462 0.072 0.726 -0.655 55.935 3.968 0.135
C3 #14 S2 #2 3.755 -0.116 0.270 -0.386 51.618 3.968 0.135
C3 #14 O1 #6 3.229 0.104 0.499 -0.395 -41.599 3.795 0.069
C3 #14 O2 #7 3.320 0.030 0.360 -0.329 -40.472 3.795 0.069
C3 #14 O4 #9 3.206 0.129 0.542 -0.414 -41.899 3.795 0.069
C3 #14 O5 #10 4.326 -0.046 0.012 -0.058 -31.170 3.795 0.069
C4 #15 S3 #3 4.178 -0.128 0.129 -0.257 -4.714 4.180 0.128
C4 #15 O4 #9 3.016 0.458 1.071 -0.613 -15.257 3.795 0.069
C4 #15 O5 #10 3.200 0.135 0.554 -0.419 -14.394 3.795 0.069
C4 #15 O6 #11 4.182 -0.053 0.019 -0.073 -11.053 3.795 0.069
C4 #15 C1 #12 3.182 0.337 0.878 -0.541 8.915 3.938 0.068
C4 #15 C2 #13 3.033 0.733 1.470 -0.737 9.347 3.938 0.068
C5 #16 S4 #4 3.517 0.265 1.053 -0.787 -5.588 4.180 0.128
C5 #16 O1 #6 3.393 -0.009 0.278 -0.286 -13.585 3.795 0.069
C5 #16 O2 #7 2.986 0.539 1.193 -0.654 -15.408 3.795 0.069
C5 #16 O3 #8 4.216 -0.052 0.018 -0.069 -10.967 3.795 0.069
C5 #16 C1 #12 3.898 -0.068 0.077 -0.145 7.299 3.938 0.068
C5 #16 C2 #13 3.245 0.229 0.706 -0.477 8.744 3.938 0.068
H1 #17 O1 #6 3.143 -0.026 0.082 -0.108 0.000 3.368 0.034
H1 #17 C2 #13 2.675 0.492 0.876 -0.384 0.000 3.599 0.028
H1 #17 C3 #14 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028
H2 #18 S2 #2 3.498 -0.051 0.091 -0.141 0.000 3.643 0.054
H2 #18 S4 #4 4.076 -0.042 0.028 -0.070 0.000 3.929 0.044
H2 #18 O4 #9 2.617 0.327 0.681 -0.354 0.000 3.368 0.034
H2 #18 O5 #10 3.477 -0.033 0.023 -0.056 0.000 3.368 0.034
H2 #18 C2 #13 2.774 0.300 0.603 -0.304 0.000 3.599 0.028
H2 #18 C3 #14 2.843 0.206 0.464 -0.259 0.000 3.599 0.028
H2 #18 C4 #15 2.934 0.118 0.330 -0.212 0.000 3.599 0.028
H3 #19 S1 #1 3.959 -0.044 0.018 -0.063 0.000 3.643 0.054
H3 #19 S2 #2 3.950 -0.045 0.019 -0.064 0.000 3.643 0.054
H3 #19 S4 #4 4.402 -0.032 0.010 -0.042 0.000 3.929 0.044
H3 #19 O1 #6 3.010 -0.004 0.139 -0.143 0.000 3.368 0.034
H3 #19 O4 #9 2.620 0.322 0.673 -0.352 0.000 3.368 0.034
H3 #19 C2 #13 3.418 -0.025 0.054 -0.079 0.000 3.599 0.028
H3 #19 C3 #14 2.680 0.480 0.859 -0.379 0.000 3.599 0.028
H3 #19 C4 #15 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028
H4 #20 C1 #12 2.722 0.392 0.735 -0.343 0.000 3.599 0.028
H4 #20 C3 #14 2.946 0.109 0.315 -0.206 0.000 3.599 0.028
H4 #20 C4 #15 2.826 0.227 0.496 -0.269 0.000 3.599 0.028
H4 #20 C5 #16 3.818 -0.025 0.013 -0.038 0.000 3.599 0.028
H4 #20 H1 #17 2.992 -0.021 0.020 -0.041 0.000 2.970 0.022
H4 #20 H2 #18 2.550 0.024 0.140 -0.116 0.000 2.970 0.022
H5 #21 S3 #3 4.041 -0.043 0.031 -0.074 0.000 3.929 0.044
H5 #21 O1 #6 3.383 -0.034 0.033 -0.067 0.000 3.368 0.034
H5 #21 C1 #12 2.728 0.380 0.718 -0.338 0.000 3.599 0.028
H5 #21 C3 #14 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H5 #21 H1 #17 2.447 0.073 0.225 -0.152 0.000 2.970 0.022
H5 #21 H2 #18 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022
H6 #22 S3 #3 2.986 0.579 1.106 -0.526 0.000 3.929 0.044
H6 #22 O1 #6 3.645 -0.029 0.012 -0.041 0.000 3.368 0.034
H6 #22 C1 #12 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028
H6 #22 C3 #14 2.746 0.346 0.670 -0.324 0.000 3.599 0.028
H6 #22 C4 #15 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028
H6 #22 C5 #16 2.854 0.194 0.447 -0.253 0.000 3.599 0.028
H7 #23 S1 #1 3.334 -0.029 0.165 -0.193 0.000 3.643 0.054
H7 #23 S2 #2 3.438 -0.046 0.113 -0.158 0.000 3.643 0.054
H7 #23 S3 #3 3.418 0.028 0.248 -0.220 0.000 3.929 0.044
H7 #23 S4 #4 2.827 1.157 1.905 -0.748 0.000 3.929 0.044
H7 #23 O1 #6 3.185 -0.030 0.070 -0.099 0.000 3.368 0.034
H7 #23 O2 #7 2.816 0.084 0.304 -0.221 0.000 3.368 0.034
H7 #23 O4 #9 2.646 0.275 0.605 -0.329 0.000 3.368 0.034
H7 #23 C1 #12 2.550 0.868 1.388 -0.520 0.000 3.599 0.028
H7 #23 C2 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H7 #23 H2 #18 2.963 -0.022 0.022 -0.044 0.000 2.970 0.022
H7 #23 H3 #19 2.243 0.306 0.572 -0.266 0.000 2.970 0.022
H8 #24 S2 #2 3.859 -0.049 0.026 -0.074 0.000 3.643 0.054
H8 #24 S3 #3 4.147 -0.040 0.022 -0.062 0.000 3.929 0.044
H8 #24 N1 #5 3.047 0.038 0.203 -0.165 0.000 3.563 0.030
H8 #24 C2 #13 3.099 0.028 0.177 -0.149 0.000 3.599 0.028
H8 #24 C5 #16 2.598 0.703 1.165 -0.462 0.000 3.599 0.028
H8 #24 H4 #20 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022
H8 #24 H6 #22 2.956 -0.022 0.023 -0.044 0.000 2.970 0.022
H8 #24 H7 #23 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
H9 #25 S2 #2 2.775 0.685 1.317 -0.632 0.000 3.643 0.054
H9 #25 N1 #5 2.564 0.771 1.269 -0.498 0.000 3.563 0.030
H9 #25 O4 #9 2.810 0.088 0.312 -0.224 0.000 3.368 0.034
H9 #25 O5 #10 2.597 0.365 0.737 -0.371 0.000 3.368 0.034
H9 #25 C1 #12 2.820 0.234 0.507 -0.273 0.000 3.599 0.028
H9 #25 C2 #13 2.876 0.170 0.411 -0.241 0.000 3.599 0.028
H9 #25 C5 #16 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028
H9 #25 H2 #18 2.243 0.306 0.572 -0.266 0.000 2.970 0.022
H9 #25 H4 #20 2.350 0.154 0.351 -0.197 0.000 2.970 0.022
H9 #25 H7 #23 2.769 -0.016 0.052 -0.068 0.000 2.970 0.022
H10 #26 S1 #1 3.279 -0.014 0.202 -0.215 0.000 3.643 0.054
H10 #26 S4 #4 3.392 0.040 0.272 -0.232 0.000 3.929 0.044
H10 #26 N1 #5 3.458 -0.029 0.043 -0.072 0.000 3.563 0.030
H10 #26 O2 #7 2.762 0.128 0.378 -0.250 0.000 3.368 0.034
H10 #26 C4 #15 2.997 0.075 0.260 -0.185 0.000 3.599 0.028
H10 #26 H7 #23 2.316 0.194 0.411 -0.216 0.000 2.970 0.022
H11 #27 S1 #1 3.996 -0.043 0.016 -0.059 0.000 3.643 0.054
H11 #27 S4 #4 3.564 -0.017 0.151 -0.168 0.000 3.929 0.044
H11 #27 N1 #5 3.148 0.005 0.138 -0.133 0.000 3.563 0.030
H11 #27 C2 #13 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028
H11 #27 C4 #15 2.537 0.918 1.455 -0.537 0.000 3.599 0.028
H11 #27 H6 #22 2.733 -0.013 0.061 -0.074 0.000 2.970 0.022
H11 #27 H7 #23 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H11 #27 H8 #24 2.129 0.586 0.958 -0.371 0.000 2.970 0.022
H12 #28 S1 #1 2.502 0.896 1.686 -0.790 91.819 3.305 0.065
H12 #28 S3 #3 2.708 -0.029 0.044 -0.073 -18.852 2.793 0.030
H12 #28 O1 #6 1.522 2.402 3.294 -0.891 -77.647 2.494 0.019
H12 #28 C4 #15 3.397 -0.031 0.021 -0.052 7.479 3.276 0.033
H12 #28 C5 #16 2.687 0.123 0.363 -0.240 9.418 3.276 0.033
H12 #28 H1 #17 2.268 0.095 0.259 -0.163 0.000 2.792 0.021
H12 #28 H2 #18 2.912 -0.020 0.012 -0.032 0.000 2.792 0.021
H12 #28 H3 #19 2.288 0.080 0.235 -0.154 0.000 2.792 0.021
H12 #28 H4 #20 2.950 -0.019 0.010 -0.029 0.000 2.792 0.021
H12 #28 H5 #21 2.285 0.082 0.238 -0.155 0.000 2.792 0.021
H12 #28 H6 #22 2.456 0.006 0.103 -0.097 0.000 2.792 0.021
H12 #28 H7 #23 2.377 0.031 0.152 -0.120 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-CARBAMOYL-1,2-THIAZETIDINE-1,1-DIOXIDE 981051411
New Structure Name/Conformational Index: DOSNOO
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NSO2 S2 #2 SO2N C3 #3 CR4R H31 #4 HC
H32 #5 HC C4 #6 CR4R H41 #7 HC H42 #8 HC
C5 #9 CONN O6 #10 O=CN N7 #11 NC=O H71 #12 HNCO
H72 #13 HNCO O8 #14 O2S O9 #15 O2S
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 S2 #2 18 C3 #3 20 H31 #4 5
H32 #5 5 C4 #6 20 H41 #7 5 H42 #8 5
C5 #9 3 O6 #10 7 N7 #11 10 H71 #12 28
H72 #13 28 O8 #14 32 O9 #15 32
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 S2 #2 0.000 C3 #3 0.000 H31 #4 0.000
H32 #5 0.000 C4 #6 0.000 H41 #7 0.000 H42 #8 0.000
C5 #9 0.000 O6 #10 0.000 N7 #11 0.000 H71 #12 0.000
H72 #13 0.000 O8 #14 0.000 O9 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.681 S2 #2 1.339 C3 #3 0.099 H31 #4 0.000
H32 #5 0.000 C4 #6 0.307 H41 #7 0.000 H42 #8 0.000
C5 #9 0.866 O6 #10 -0.570 N7 #11 -0.800 H71 #12 0.370
H72 #13 0.370 O8 #14 -0.650 O9 #15 -0.650
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -156.15560
Bond Stretching 0.89259
Angle Bending 4.54692
Out-of-Plane Bending -1.18619
Stretch-Bend -0.36868
Bond Torsion
Rotatable Bonds 7.81341
Ring Bonds 4.97132
Total Torsion 12.78473
Nonbonded
vdW Repulsion 12.74022
vdW Attraction -9.06217
Net vdW 3.67805
Electrostatic -176.50303
RMS gradient = 4.36E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 S2 #2 43 18 0 1.673 1.710 -0.037 0.341 3.301
N1 #1 C4 #6 43 20 0 1.486 1.487 -0.001 0.000 3.737
N1 #1 C5 #9 43 3 0 1.391 1.420 -0.029 0.323 4.928
S2 #2 C3 #3 18 20 0 1.777 1.780 -0.003 0.002 3.172
S2 #2 O8 #14 18 32 0 1.443 1.450 -0.007 0.038 10.748
S2 #2 O9 #15 18 32 0 1.443 1.450 -0.007 0.041 10.748
C3 #3 H31 #4 20 5 0 1.092 1.093 -0.001 0.000 4.852
C3 #3 H32 #5 20 5 0 1.094 1.093 0.001 0.000 4.852
C3 #3 C4 #6 20 20 0 1.540 1.526 0.014 0.052 3.663
C4 #6 H41 #7 20 5 0 1.097 1.093 0.004 0.005 4.852
C4 #6 H42 #8 20 5 0 1.094 1.093 0.001 0.000 4.852
C5 #9 O6 #10 3 7 0 1.220 1.222 -0.002 0.004 12.950
C5 #9 N7 #11 3 10 0 1.358 1.369 -0.011 0.054 5.829
N7 #11 H71 #12 10 28 0 1.008 1.015 -0.007 0.027 6.663
N7 #11 H72 #13 10 28 0 1.011 1.015 -0.004 0.006 6.663
TOTAL BOND STRAIN ENERGY = 0.8926
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 N1 #1 C4 18 43 20 4 93.046 92.867 0.179 0.001 1.451
S2 N1 #1 C5 18 43 3 0 123.624 121.488 2.136 0.100 1.011
C4 N1 #1 C5 20 43 3 0 120.659 113.913 6.746 1.001 1.053
N1 S2 #2 C3 43 18 20 4 78.081 80.297 -2.216 0.200 1.831
N1 S2 #2 O8 43 18 32 0 112.076 108.548 3.528 0.417 1.569
N1 S2 #2 O9 43 18 32 0 110.820 108.548 2.272 0.175 1.569
C3 S2 #2 O8 20 18 32 0 110.072 109.292 0.780 0.018 1.383
C3 S2 #2 O9 20 18 32 0 111.012 109.292 1.720 0.089 1.383
O8 S2 #2 O9 32 18 32 0 125.045 120.924 4.121 0.567 1.569
S2 C3 #3 H31 18 20 5 0 114.098 111.570 2.528 0.083 0.605
S2 C3 #3 H32 18 20 5 0 112.532 111.570 0.962 0.012 0.605
S2 C3 #3 C4 18 20 20 4 87.329 90.185 -2.856 0.247 1.355
H31 C3 #3 H32 5 20 5 0 110.396 109.107 1.289 0.016 0.439
H31 C3 #3 C4 5 20 20 0 115.665 113.940 1.725 0.036 0.564
H32 C3 #3 C4 5 20 20 0 115.166 113.940 1.226 0.018 0.564
N1 C4 #6 C3 43 20 20 4 91.847 92.879 -1.032 0.030 1.290
N1 C4 #6 H41 43 20 5 0 113.040 111.686 1.354 0.026 0.655
N1 C4 #6 H42 43 20 5 0 113.469 111.686 1.783 0.045 0.655
C3 C4 #6 H41 20 20 5 0 114.098 113.940 0.158 0.000 0.564
C3 C4 #6 H42 20 20 5 0 114.628 113.940 0.688 0.006 0.564
H41 C4 #6 H42 5 20 5 0 109.037 109.107 -0.070 0.000 0.439
N1 C5 #9 O6 43 3 7 0 124.731 124.549 0.182 0.001 1.163
N1 C5 #9 N7 43 3 10 0 114.255 115.929 -1.674 0.071 1.144
O6 C5 #9 N7 7 3 10 0 120.911 127.152 -6.241 0.808 0.907
C5 N7 #11 H71 3 10 28 0 117.931 120.277 -2.346 0.071 0.575
C5 N7 #11 H72 3 10 28 0 114.260 120.277 -6.017 0.476 0.575
H71 N7 #11 H72 28 10 28 0 117.461 115.630 1.831 0.032 0.435
TOTAL ANGLE STRAIN ENERGY = 4.5469
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 N1 #1 C4 18 43 20 4 93.046 0.179 -0.037 -0.008 0.500
C4 N1 #1 S2 20 43 18 4 93.046 0.179 -0.001 0.000 0.300
S2 N1 #1 C5 18 43 3 0 123.624 2.136 -0.037 -0.098 0.500
C5 N1 #1 S2 3 43 18 0 123.624 2.136 -0.029 -0.047 0.300
C4 N1 #1 C5 20 43 3 0 120.659 6.746 -0.001 -0.003 0.300
C5 N1 #1 C4 3 43 20 0 120.659 6.746 -0.029 -0.149 0.300
N1 S2 #2 C3 43 18 20 4 78.081 -2.216 -0.037 0.061 0.300
C3 S2 #2 N1 20 18 43 4 78.081 -2.216 -0.003 0.005 0.300
N1 S2 #2 O8 43 18 32 0 112.076 3.528 -0.037 -0.091 0.281
O8 S2 #2 N1 32 18 43 0 112.076 3.528 -0.007 -0.024 0.384
N1 S2 #2 O9 43 18 32 0 110.820 2.272 -0.037 -0.059 0.281
O9 S2 #2 N1 32 18 43 0 110.820 2.272 -0.007 -0.016 0.384
C3 S2 #2 O8 20 18 32 0 110.072 0.780 -0.003 -0.002 0.300
O8 S2 #2 C3 32 18 20 0 110.072 0.780 -0.007 -0.004 0.300
C3 S2 #2 O9 20 18 32 0 111.012 1.720 -0.003 -0.004 0.300
O9 S2 #2 C3 32 18 20 0 111.012 1.720 -0.007 -0.009 0.300
O8 S2 #2 O9 32 18 32 0 125.045 4.121 -0.007 -0.029 0.404
O9 S2 #2 O8 32 18 32 0 125.045 4.121 -0.007 -0.030 0.404
S2 C3 #3 H31 18 20 5 0 114.098 2.528 -0.003 -0.007 0.350
H31 C3 #3 S2 5 20 18 0 114.098 2.528 -0.001 0.000 0.050
S2 C3 #3 H32 18 20 5 0 112.532 0.962 -0.003 -0.003 0.350
H32 C3 #3 S2 5 20 18 0 112.532 0.962 0.001 0.000 0.050
S2 C3 #3 C4 18 20 20 4 87.329 -2.856 -0.003 0.012 0.500
C4 C3 #3 S2 20 20 18 4 87.329 -2.856 0.014 -0.031 0.300
H31 C3 #3 H32 5 20 5 0 110.396 1.289 -0.001 -0.001 0.182
H32 C3 #3 H31 5 20 5 0 110.396 1.289 0.001 0.001 0.182
H31 C3 #3 C4 5 20 20 0 115.665 1.725 -0.001 0.000 0.101
C4 C3 #3 H31 20 20 5 0 115.665 1.725 0.014 0.005 0.079
H32 C3 #3 C4 5 20 20 0 115.166 1.226 0.001 0.000 0.101
C4 C3 #3 H32 20 20 5 0 115.166 1.226 0.014 0.003 0.079
N1 C4 #6 C3 43 20 20 4 91.847 -1.032 -0.001 0.000 0.300
C3 C4 #6 N1 20 20 43 4 91.847 -1.032 0.014 -0.011 0.300
N1 C4 #6 H41 43 20 5 0 113.040 1.354 -0.001 -0.001 0.300
H41 C4 #6 N1 5 20 43 0 113.040 1.354 0.004 0.001 0.100
N1 C4 #6 H42 43 20 5 0 113.469 1.783 -0.001 -0.001 0.300
H42 C4 #6 N1 5 20 43 0 113.469 1.783 0.001 0.000 0.100
C3 C4 #6 H41 20 20 5 0 114.098 0.158 0.014 0.000 0.079
H41 C4 #6 C3 5 20 20 0 114.098 0.158 0.004 0.000 0.101
C3 C4 #6 H42 20 20 5 0 114.628 0.688 0.014 0.002 0.079
H42 C4 #6 C3 5 20 20 0 114.628 0.688 0.001 0.000 0.101
H41 C4 #6 H42 5 20 5 0 109.037 -0.070 0.004 0.000 0.182
H42 C4 #6 H41 5 20 5 0 109.037 -0.070 0.001 0.000 0.182
N1 C5 #9 O6 43 3 7 0 124.731 0.182 -0.029 -0.004 0.300
O6 C5 #9 N1 7 3 43 0 124.731 0.182 -0.002 0.000 0.300
N1 C5 #9 N7 43 3 10 0 114.255 -1.674 -0.029 0.037 0.300
N7 C5 #9 N1 10 3 43 0 114.255 -1.674 -0.011 0.014 0.300
O6 C5 #9 N7 7 3 10 0 120.911 -6.241 -0.002 0.024 0.771
N7 C5 #9 O6 10 3 7 0 120.911 -6.241 -0.011 0.062 0.353
C5 N7 #11 H71 3 10 28 0 117.931 -2.346 -0.011 0.009 0.137
H71 N7 #11 C5 28 10 3 0 117.931 -2.346 -0.007 0.003 0.066
C5 N7 #11 H72 3 10 28 0 114.260 -6.017 -0.011 0.023 0.137
H72 N7 #11 C5 28 10 3 0 114.260 -6.017 -0.004 0.003 0.066
H71 N7 #11 H72 28 10 28 0 117.461 1.831 -0.007 -0.003 0.081
H72 N7 #11 H71 28 10 28 0 117.461 1.831 -0.004 -0.001 0.081
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3687
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 N1 C4 C5 #9 18 43 20 3 -39.327 0.000 0.000
S2 N1 C5 C4 #6 18 43 3 20 49.465 0.000 0.000
C4 N1 C5 S2 #2 20 43 3 18 -47.366 0.000 0.000
N1 C5 O6 N7 #11 43 3 7 10 -3.347 0.028 0.113
N1 C5 N7 O6 #10 43 3 10 7 3.017 0.023 0.113
O6 C5 N7 N1 #1 7 3 10 43 -3.206 0.025 0.113
C5 N7 H71 H72 #13 3 10 28 28 32.196 -0.432 -0.019
C5 N7 H72 H71 #12 3 10 28 28 -31.088 -0.403 -0.019
H71 N7 H72 C5 #9 28 10 28 3 32.042 -0.428 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1862
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 S2 #2 C3 #3 H31 43 18 20 5 0 -138.540 0.088 0.000 0.000 0.112
N1 S2 #2 C3 #3 H32 43 18 20 5 0 94.669 0.070 0.000 0.000 0.112
N1 S2 #2 C3 #3 C4 43 18 20 20 4 -21.532 0.080 0.000 0.000 0.112
N1 C4 #6 C3 #3 S2 43 20 20 18 4 23.862 0.000 0.000 0.000 0.000
N1 C4 #6 C3 #3 H31 43 20 20 5 0 139.398 0.153 0.000 0.000 0.200
N1 C4 #6 C3 #3 H32 43 20 20 5 0 -89.837 0.099 0.000 0.000 0.200
N1 C5 #9 N7 #11 H71 43 3 10 28 0 -22.383 0.870 0.000 6.000 0.000
N1 C5 #9 N7 #11 H72 43 3 10 28 0 -166.620 0.321 0.000 6.000 0.000
S2 N1 #1 C4 #6 C3 18 43 20 20 4 -25.445 0.184 0.000 0.000 0.297
S2 N1 #1 C4 #6 H41 18 43 20 5 0 91.790 0.162 0.000 0.000 0.297
S2 N1 #1 C4 #6 H42 18 43 20 5 0 -143.385 0.199 0.000 0.000 0.297
S2 N1 #1 C5 #9 O6 18 43 3 7 0 15.216 -0.623 -0.880 5.091 -0.129
S2 N1 #1 C5 #9 N7 18 43 3 10 0 -168.456 0.180 0.000 4.500 0.000
S2 C3 #3 C4 #6 H41 18 20 20 5 0 -92.458 0.113 0.000 0.000 0.200
S2 C3 #3 C4 #6 H42 18 20 20 5 0 140.807 0.146 0.000 0.000 0.200
C3 S2 #2 N1 #1 C4 20 18 43 20 4 22.362 0.098 0.000 0.000 0.141
C3 S2 #2 N1 #1 C5 20 18 43 3 0 152.802 0.149 0.000 0.000 0.350
C3 C4 #6 N1 #1 C5 20 20 43 3 0 -157.991 0.088 0.000 0.000 0.297
H31 C3 #3 S2 #2 O8 5 20 18 32 0 -29.160 0.058 0.000 0.000 0.112
H31 C3 #3 S2 #2 O9 5 20 18 32 0 113.518 0.109 0.000 0.000 0.112
H31 C3 #3 C4 #6 H41 5 20 20 5 0 23.078 0.287 0.000 0.000 0.424
H31 C3 #3 C4 #6 H42 5 20 20 5 0 -103.658 0.351 0.000 0.000 0.424
H32 C3 #3 S2 #2 O8 5 20 18 32 0 -155.951 0.039 0.000 0.000 0.112
H32 C3 #3 S2 #2 O9 5 20 18 32 0 -13.273 0.099 0.000 0.000 0.112
H32 C3 #3 C4 #6 H41 5 20 20 5 0 153.843 0.170 0.000 0.000 0.424
H32 C3 #3 C4 #6 H42 5 20 20 5 0 27.107 0.244 0.000 0.000 0.424
C4 N1 #1 S2 #2 O8 20 43 18 32 0 -84.670 0.127 0.000 0.000 0.350
C4 N1 #1 S2 #2 O9 20 43 18 32 0 130.530 0.324 0.000 0.000 0.350
C4 N1 #1 C5 #9 O6 20 43 3 7 0 133.147 2.395 0.000 4.500 0.000
C4 N1 #1 C5 #9 N7 20 43 3 10 0 -50.525 2.681 0.000 4.500 0.000
C4 C3 #3 S2 #2 O8 20 20 18 32 0 87.847 0.050 0.000 0.000 0.112
C4 C3 #3 S2 #2 O9 20 20 18 32 0 -129.475 0.105 0.000 0.000 0.112
H41 C4 #6 N1 #1 C5 5 20 43 3 0 -40.756 0.069 0.000 0.000 0.297
H42 C4 #6 N1 #1 C5 5 20 43 3 0 84.069 0.103 0.000 0.000 0.297
C5 N1 #1 S2 #2 O8 3 43 18 32 0 45.770 0.685 0.653 0.254 0.000
C5 N1 #1 S2 #2 O9 3 43 18 32 0 -99.030 0.523 0.653 0.254 0.000
O6 C5 #9 N7 #11 H71 7 3 10 28 0 154.099 0.843 1.435 4.975 -0.454
O6 C5 #9 N7 #11 H72 7 3 10 28 0 9.863 1.146 1.435 4.975 -0.454
TOTAL TORSION STRAIN ENERGY = 12.7847
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-165.012 3.678 12.740 -9.062 -176.503 7.813
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H31 #4 N1 #1 3.106 0.017 0.162 -0.145 0.000 3.563 0.030
H32 #5 N1 #1 2.719 0.365 0.708 -0.342 0.000 3.563 0.030
H41 #7 S2 #2 2.817 0.553 1.128 -0.574 0.000 3.643 0.054
H41 #7 H31 #4 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H41 #7 H32 #5 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022
H42 #8 S2 #2 3.245 -0.002 0.228 -0.230 0.000 3.643 0.054
H42 #8 H31 #4 2.918 -0.021 0.027 -0.048 0.000 2.970 0.022
H42 #8 H32 #5 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
C5 #9 C3 #3 3.501 0.010 0.313 -0.303 6.015 3.961 0.068
C5 #9 H41 #7 2.740 0.397 0.737 -0.341 0.000 3.633 0.027
C5 #9 H42 #8 3.019 0.078 0.261 -0.183 0.000 3.633 0.027
O6 #10 S2 #2 3.054 0.664 1.711 -1.048 -61.242 3.784 0.130
O6 #10 C3 #3 4.295 -0.043 0.011 -0.054 -4.313 3.747 0.067
O6 #10 C4 #6 3.533 -0.056 0.140 -0.195 -12.164 3.747 0.067
N7 #11 S2 #2 3.889 -0.138 0.166 -0.304 -67.736 3.945 0.138
N7 #11 C3 #3 4.250 -0.057 0.024 -0.081 -6.116 3.914 0.070
N7 #11 C4 #6 2.912 1.208 2.156 -0.948 -20.651 3.914 0.070
N7 #11 H41 #7 3.052 0.036 0.199 -0.163 0.000 3.563 0.030
N7 #11 H42 #8 2.985 0.069 0.257 -0.188 0.000 3.563 0.030
H71 #12 N1 #1 2.465 -0.015 0.034 -0.049 -24.960 2.602 0.017
H71 #12 C4 #6 2.794 0.047 0.233 -0.186 13.265 3.276 0.033
H71 #12 H42 #8 2.506 -0.004 0.081 -0.086 0.000 2.792 0.021
H72 #13 O6 #10 2.409 -0.019 0.023 -0.042 -21.358 2.443 0.019
O8 #14 H31 #4 2.803 0.093 0.321 -0.227 0.000 3.368 0.034
O8 #14 H32 #5 3.550 -0.031 0.017 -0.049 0.000 3.368 0.034
O8 #14 C4 #6 2.981 0.553 1.213 -0.660 -16.395 3.795 0.069
O8 #14 H41 #7 2.969 0.008 0.164 -0.157 0.000 3.368 0.034
O8 #14 C5 #9 3.144 0.241 0.727 -0.486 -43.908 3.823 0.068
O8 #14 O6 #10 3.141 0.015 0.357 -0.342 38.554 3.559 0.076
O8 #14 N7 #11 4.363 -0.044 0.011 -0.055 39.129 3.767 0.072
O9 #15 H31 #4 3.375 -0.034 0.034 -0.068 0.000 3.368 0.034
O9 #15 H32 #5 2.747 0.143 0.402 -0.259 0.000 3.368 0.034
O9 #15 C4 #6 3.429 -0.023 0.245 -0.268 -14.287 3.795 0.069
O9 #15 C5 #9 3.520 -0.042 0.192 -0.234 -39.283 3.823 0.068
O9 #15 O6 #10 3.707 -0.071 0.045 -0.116 32.746 3.559 0.076
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N-DITHIOFORMYLANILINE (AT -130 DEG.C) 981051411
New Structure Name/Conformational Index: DOTNIJ
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C N1 #2 NC=S C1 #3 C=SN C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB H1 #8 HC
H3 #9 HC H4 #10 HC H5 #11 HC C1C #12 C=SN
C3C #13 CB C4C #14 CB S1C #15 S=C H1C #16 HC
H3C #17 HC H4C #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 N1 #2 10 C1 #3 3 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 H1 #8 5
H3 #9 5 H4 #10 5 H5 #11 5 C1C #12 3
C3C #13 37 C4C #14 37 S1C #15 16 H1C #16 5
H3C #17 5 H4C #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 C1C #12 0.000
C3C #13 0.000 C4C #14 0.000 S1C #15 0.000 H1C #16 0.000
H3C #17 0.000 H4C #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 N1 #2 -0.237 C1 #3 0.380 C2 #4 0.117
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 H1 #8 0.060
H3 #9 0.150 H4 #10 0.150 H5 #11 0.150 C1C #12 0.380
C3C #13 -0.150 C4C #14 -0.150 S1C #15 -0.380 H1C #16 0.060
H3C #17 0.150 H4C #18 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 40.54215
Bond Stretching 2.78759
Angle Bending 3.89438
Out-of-Plane Bending 0.07015
Stretch-Bend 0.93376
Bond Torsion
Rotatable Bonds 16.06454
Ring Bonds 0.03425
Total Torsion 16.09879
Nonbonded
vdW Repulsion 52.47859
vdW Attraction -25.02047
Net vdW 27.45812
Electrostatic -10.70063
RMS gradient = 2.26E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 16 3 0 1.675 1.665 0.010 0.035 4.735
N1 #2 C1 #3 10 3 0 1.401 1.369 0.032 0.404 5.829
N1 #2 C2 #4 10 37 0 1.435 1.395 0.040 0.575 5.482
N1 #2 C1C #12 10 3 0 1.401 1.369 0.032 0.407 5.829
C1 #3 H1 #8 3 5 0 1.104 1.101 0.003 0.003 4.650
C2 #4 C3 #5 37 37 0 1.402 1.374 0.028 0.308 5.573
C2 #4 C3C #13 37 37 0 1.403 1.374 0.029 0.309 5.573
C3 #5 C4 #6 37 37 0 1.397 1.374 0.023 0.208 5.573
C3 #5 H3 #9 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #6 C5 #7 37 37 0 1.393 1.374 0.019 0.136 5.573
C4 #6 H4 #10 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #7 H5 #11 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #7 C4C #14 37 37 0 1.393 1.374 0.019 0.137 5.573
C1C #12 S1C #15 3 16 0 1.675 1.665 0.010 0.035 4.735
C1C #12 H1C #16 3 5 0 1.104 1.101 0.003 0.003 4.650
C3C #13 C4C #14 37 37 0 1.397 1.374 0.023 0.208 5.573
C3C #13 H3C #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C4C #14 H4C #18 37 5 0 1.087 1.084 0.003 0.004 5.306
TOTAL BOND STRAIN ENERGY = 2.7876
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C2 3 10 37 0 121.175 118.596 2.579 0.147 1.023
C1 N1 #2 C1C 3 10 3 0 117.649 120.274 -2.625 0.109 0.709
C2 N1 #2 C1C 37 10 3 0 121.176 118.596 2.580 0.147 1.023
S1 C1 #3 N1 16 3 10 0 130.161 123.150 7.011 1.030 1.005
S1 C1 #3 H1 16 3 5 0 118.156 124.405 -6.249 0.466 0.522
N1 C1 #3 H1 10 3 5 0 111.643 111.761 -0.118 0.000 0.874
N1 C2 #4 C3 10 37 37 0 120.648 117.918 2.730 0.164 1.025
N1 C2 #4 C3C 10 37 37 0 120.647 117.918 2.729 0.164 1.025
C3 C2 #4 C3C 37 37 37 0 118.705 119.977 -1.272 0.024 0.669
C2 C3 #5 C4 37 37 37 0 120.605 119.977 0.628 0.006 0.669
C2 C3 #5 H3 37 37 5 0 120.885 120.571 0.314 0.001 0.563
C4 C3 #5 H3 37 37 5 0 118.494 120.571 -2.077 0.054 0.563
C3 C4 #6 C5 37 37 37 0 120.094 119.977 0.117 0.000 0.669
C3 C4 #6 H4 37 37 5 0 119.911 120.571 -0.660 0.005 0.563
C5 C4 #6 H4 37 37 5 0 119.995 120.571 -0.576 0.004 0.563
C4 C5 #7 H5 37 37 5 0 120.049 120.571 -0.522 0.003 0.563
C4 C5 #7 C4C 37 37 37 0 119.900 119.977 -0.077 0.000 0.669
H5 C5 #7 C4C 5 37 37 0 120.051 120.571 -0.520 0.003 0.563
N1 C1C #12 S1C 10 3 16 0 130.157 123.150 7.007 1.029 1.005
N1 C1C #12 H1C 10 3 5 0 111.644 111.761 -0.117 0.000 0.874
S1C C1C #12 H1C 16 3 5 0 118.160 124.405 -6.245 0.466 0.522
C2 C3C #13 C4C 37 37 37 0 120.604 119.977 0.627 0.006 0.669
C2 C3C #13 H3C 37 37 5 0 120.886 120.571 0.315 0.001 0.563
C4C C3C #13 H3C 37 37 5 0 118.493 120.571 -2.078 0.054 0.563
C5 C4C #14 C3C 37 37 37 0 120.092 119.977 0.115 0.000 0.669
C5 C4C #14 H4C 37 37 5 0 119.997 120.571 -0.574 0.004 0.563
C3C C4C #14 H4C 37 37 5 0 119.911 120.571 -0.660 0.005 0.563
TOTAL ANGLE STRAIN ENERGY = 3.8944
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C2 3 10 37 0 121.175 2.579 0.032 0.062 0.300
C2 N1 #2 C1 37 10 3 0 121.175 2.579 0.040 0.077 0.300
C1 N1 #2 C1C 3 10 3 0 117.649 -2.625 0.032 0.046 -0.219
C1C N1 #2 C1 3 10 3 0 117.649 -2.625 0.032 0.046 -0.219
C2 N1 #2 C1C 37 10 3 0 121.176 2.580 0.040 0.077 0.300
C1C N1 #2 C2 3 10 37 0 121.176 2.580 0.032 0.063 0.300
S1 C1 #3 N1 16 3 10 0 130.161 7.011 0.010 0.091 0.500
N1 C1 #3 S1 10 3 16 0 130.161 7.011 0.032 0.169 0.300
S1 C1 #3 H1 16 3 5 0 118.156 -6.249 0.010 -0.057 0.350
H1 C1 #3 S1 5 3 16 0 118.156 -6.249 0.003 -0.002 0.050
N1 C1 #3 H1 10 3 5 0 111.643 -0.118 0.032 -0.006 0.619
H1 C1 #3 N1 5 3 10 0 111.643 -0.118 0.003 0.000 0.169
N1 C2 #4 C3 10 37 37 0 120.648 2.730 0.040 0.082 0.300
C3 C2 #4 N1 37 37 10 0 120.648 2.730 0.028 0.059 0.300
N1 C2 #4 C3C 10 37 37 0 120.647 2.729 0.040 0.082 0.300
C3C C2 #4 N1 37 37 10 0 120.647 2.729 0.029 0.059 0.300
C3 C2 #4 C3C 37 37 37 0 118.705 -1.272 0.028 0.037 -0.411
C3C C2 #4 C3 37 37 37 0 118.705 -1.272 0.029 0.038 -0.411
C2 C3 #5 C4 37 37 37 0 120.605 0.628 0.028 -0.018 -0.411
C4 C3 #5 C2 37 37 37 0 120.605 0.628 0.023 -0.015 -0.411
C2 C3 #5 H3 37 37 5 0 120.885 0.314 0.028 0.006 0.250
H3 C3 #5 C2 5 37 37 0 120.885 0.314 0.003 0.001 0.279
C4 C3 #5 H3 37 37 5 0 118.494 -2.077 0.023 -0.030 0.250
H3 C3 #5 C4 5 37 37 0 118.494 -2.077 0.003 -0.004 0.279
C3 C4 #6 C5 37 37 37 0 120.094 0.117 0.023 -0.003 -0.411
C5 C4 #6 C3 37 37 37 0 120.094 0.117 0.019 -0.002 -0.411
C3 C4 #6 H4 37 37 5 0 119.911 -0.660 0.023 -0.010 0.250
H4 C4 #6 C3 5 37 37 0 119.911 -0.660 0.003 -0.001 0.279
C5 C4 #6 H4 37 37 5 0 119.995 -0.576 0.019 -0.007 0.250
H4 C4 #6 C5 5 37 37 0 119.995 -0.576 0.003 -0.001 0.279
C4 C5 #7 H5 37 37 5 0 120.049 -0.522 0.019 -0.006 0.250
H5 C5 #7 C4 5 37 37 0 120.049 -0.522 0.003 -0.001 0.279
C4 C5 #7 C4C 37 37 37 0 119.900 -0.077 0.019 0.001 -0.411
C4C C5 #7 C4 37 37 37 0 119.900 -0.077 0.019 0.001 -0.411
H5 C5 #7 C4C 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279
C4C C5 #7 H5 37 37 5 0 120.051 -0.520 0.019 -0.006 0.250
N1 C1C #12 S1C 10 3 16 0 130.157 7.007 0.032 0.170 0.300
S1C C1C #12 N1 16 3 10 0 130.157 7.007 0.010 0.090 0.500
N1 C1C #12 H1C 10 3 5 0 111.644 -0.117 0.032 -0.006 0.619
H1C C1C #12 N1 5 3 10 0 111.644 -0.117 0.003 0.000 0.169
S1C C1C #12 H1C 16 3 5 0 118.160 -6.245 0.010 -0.056 0.350
H1C C1C #12 S1C 5 3 16 0 118.160 -6.245 0.003 -0.002 0.050
C2 C3C #13 C4C 37 37 37 0 120.604 0.627 0.029 -0.019 -0.411
C4C C3C #13 C2 37 37 37 0 120.604 0.627 0.023 -0.015 -0.411
C2 C3C #13 H3C 37 37 5 0 120.886 0.315 0.029 0.006 0.250
H3C C3C #13 C2 5 37 37 0 120.886 0.315 0.003 0.001 0.279
C4C C3C #13 H3C 37 37 5 0 118.493 -2.078 0.023 -0.030 0.250
H3C C3C #13 C4C 5 37 37 0 118.493 -2.078 0.003 -0.005 0.279
C5 C4C #14 C3C 37 37 37 0 120.092 0.115 0.019 -0.002 -0.411
C3C C4C #14 C5 37 37 37 0 120.092 0.115 0.023 -0.003 -0.411
C5 C4C #14 H4C 37 37 5 0 119.997 -0.574 0.019 -0.007 0.250
H4C C4C #14 C5 5 37 37 0 119.997 -0.574 0.003 -0.001 0.279
C3C C4C #14 H4C 37 37 5 0 119.911 -0.660 0.023 -0.010 0.250
H4C C4C #14 C3C 5 37 37 0 119.911 -0.660 0.003 -0.001 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9338
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C1C #12 3 10 37 3 0.000 0.000 -0.020
C1 N1 C1C C2 #4 3 10 3 37 0.000 0.000 -0.020
C2 N1 C1C C1 #3 37 10 3 3 0.000 0.000 -0.020
S1 C1 N1 H1 #8 16 3 10 5 2.198 0.014 0.130
S1 C1 H1 N1 #2 16 3 5 10 -1.905 0.010 0.130
N1 C1 H1 S1 #1 10 3 5 16 1.807 0.009 0.130
N1 C2 C3 C3C #13 10 37 37 37 0.000 0.000 0.035
N1 C2 C3C C3 #5 10 37 37 37 0.000 0.000 0.035
C3 C2 C3C N1 #2 37 37 37 10 0.000 0.000 0.035
C2 C3 C4 H3 #9 37 37 37 5 1.283 0.001 0.015
C2 C3 H3 C4 #6 37 37 5 37 -1.287 0.001 0.015
C4 C3 H3 C2 #4 37 37 5 37 1.257 0.001 0.015
C3 C4 C5 H4 #10 37 37 37 5 0.153 0.000 0.015
C3 C4 H4 C5 #7 37 37 5 37 -0.152 0.000 0.015
C5 C4 H4 C3 #5 37 37 5 37 0.152 0.000 0.015
C4 C5 H5 C4C #14 37 37 5 37 0.000 0.000 0.015
C4 C5 C4C H5 #11 37 37 37 5 0.000 0.000 0.015
H5 C5 C4C C4 #6 5 37 37 37 0.000 0.000 0.015
N1 C1C S1C H1C #16 10 3 16 5 -2.200 0.014 0.130
N1 C1C H1C S1C #15 10 3 5 16 1.809 0.009 0.130
S1C C1C H1C N1 #2 16 3 5 10 -1.907 0.010 0.130
C2 C3C C4C H3C #17 37 37 37 5 1.281 0.001 0.015
C2 C3C H3C C4C #14 37 37 5 37 -1.284 0.001 0.015
C4C C3C H3C C2 #4 37 37 5 37 1.254 0.001 0.015
C5 C4C C3C H4C #18 37 37 37 5 -0.158 0.000 0.015
C5 C4C H4C C3C #13 37 37 5 37 0.158 0.000 0.015
C3C C4C H4C C5 #7 37 37 5 37 -0.158 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0701
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #3 N1 #2 C2 16 3 10 37 0 11.314 0.231 0.000 6.000 0.000
S1 C1 #3 N1 #2 C1C 16 3 10 3 0 -168.681 0.231 0.000 6.000 0.000
N1 C2 #4 C3 #5 C4 10 37 37 37 0 179.979 0.000 0.000 7.000 0.000
N1 C2 #4 C3 #5 H3 10 37 37 5 0 1.474 0.005 0.000 7.000 0.000
N1 C2 #4 C3C #13 C4C 10 37 37 37 0 179.982 0.000 0.000 7.000 0.000
N1 C2 #4 C3C #13 H3C 10 37 37 5 0 1.475 0.005 0.000 7.000 0.000
C1 N1 #2 C2 #4 C3 3 10 37 37 0 53.954 3.922 0.000 6.000 0.000
C1 N1 #2 C2 #4 C3C 3 10 37 37 0 -126.050 3.922 0.000 6.000 0.000
C1 N1 #2 C1C #12 S1C 3 10 3 16 0 -168.684 0.231 0.000 6.000 0.000
C1 N1 #2 C1C #12 H1C 3 10 3 5 0 8.949 -0.419 -0.751 5.348 0.209
C2 N1 #2 C1 #3 H1 37 10 3 5 0 -171.050 0.145 0.000 6.000 0.000
C2 N1 #2 C1C #12 S1C 37 10 3 16 0 11.320 0.231 0.000 6.000 0.000
C2 N1 #2 C1C #12 H1C 37 10 3 5 0 -171.047 0.145 0.000 6.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 0.039 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.785 0.000 0.000 7.000 0.000
C2 C3C #13 C4C #14 C5 37 37 37 37 0 0.038 0.000 0.000 7.000 0.000
C2 C3C #13 C4C #14 H4C 37 37 37 5 0 -179.780 0.000 0.000 7.000 0.000
C3 C2 #4 N1 #2 C1C 37 37 10 3 0 -126.051 3.922 0.000 6.000 0.000
C3 C2 #4 C3C #13 C4C 37 37 37 37 0 -0.021 0.000 0.000 7.000 0.000
C3 C2 #4 C3C #13 H3C 37 37 37 5 0 -178.529 0.005 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 179.982 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C4C 37 37 37 37 0 -0.022 0.000 0.000 7.000 0.000
C4 C3 #5 C2 #4 C3C 37 37 37 37 0 -0.017 0.000 0.000 7.000 0.000
C4 C5 #7 C4C #14 C3C 37 37 37 37 0 -0.016 0.000 0.000 7.000 0.000
C4 C5 #7 C4C #14 H4C 37 37 37 5 0 179.802 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 178.579 0.004 0.000 7.000 0.000
C5 C4C #14 C3C #13 H3C 37 37 37 5 0 178.581 0.004 0.000 7.000 0.000
H1 C1 #3 N1 #2 C1C 5 3 10 3 0 8.954 -0.419 -0.751 5.348 0.209
H3 C3 #5 C2 #4 C3C 5 37 37 37 0 -178.522 0.005 0.000 7.000 0.000
H3 C3 #5 C4 #6 H4 5 37 37 5 0 -1.245 0.003 0.000 7.000 0.000
H4 C4 #6 C5 #7 H5 5 37 37 5 0 -0.195 0.000 0.000 7.000 0.000
H4 C4 #6 C5 #7 C4C 5 37 37 37 0 179.801 0.000 0.000 7.000 0.000
H5 C5 #7 C4C #14 C3C 5 37 37 37 0 179.980 0.000 0.000 7.000 0.000
H5 C5 #7 C4C #14 H4C 5 37 37 5 0 -0.203 0.000 0.000 7.000 0.000
C1C N1 #2 C2 #4 C3C 3 10 37 37 0 53.946 3.922 0.000 6.000 0.000
H3C C3C #13 C4C #14 H4C 5 37 37 5 0 -1.237 0.003 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 16.0988
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
32.822 27.458 52.479 -25.020 -10.701 16.065
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 S1 #1 3.234 3.023 5.062 -2.039 -3.372 4.459 0.128
C3 #5 S1 #1 3.366 1.825 3.404 -1.579 5.541 4.459 0.128
C3 #5 C1 #3 3.075 1.026 1.881 -0.856 -4.543 4.095 0.067
C4 #6 S1 #1 4.459 -0.128 0.128 -0.256 4.198 4.459 0.128
C4 #6 N1 #2 3.746 -0.044 0.184 -0.228 2.332 4.055 0.068
C4 #6 C1 #3 4.409 -0.057 0.026 -0.082 -4.245 4.095 0.067
C5 #7 S1 #1 5.253 -0.072 0.015 -0.087 3.569 4.459 0.128
C5 #7 N1 #2 4.244 -0.063 0.038 -0.101 2.749 4.055 0.068
C5 #7 C2 #4 2.810 3.760 5.550 -1.790 -1.528 4.193 0.068
H1 #8 C2 #4 3.399 -0.004 0.096 -0.100 0.507 3.793 0.025
H1 #8 C3 #5 4.048 -0.021 0.011 -0.032 -0.729 3.793 0.025
H3 #9 S1 #1 3.124 0.580 1.065 -0.485 -5.964 4.159 0.038
H3 #9 N1 #2 2.709 0.386 0.737 -0.351 -3.209 3.563 0.030
H3 #9 C1 #3 2.943 0.130 0.346 -0.215 6.323 3.633 0.027
H3 #9 C5 #7 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H4 #10 C2 #4 3.415 -0.006 0.091 -0.097 1.262 3.793 0.025
H4 #10 H3 #9 2.458 0.066 0.214 -0.147 2.234 2.970 0.022
H5 #11 C2 #4 3.897 -0.024 0.017 -0.041 1.477 3.793 0.025
H5 #11 C3 #5 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #11 H4 #10 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
C1C #12 S1 #1 4.013 -0.063 0.366 -0.429 -8.851 4.387 0.120
C1C #12 C3 #5 3.586 0.028 0.345 -0.318 -3.904 4.095 0.067
C1C #12 H1 #8 2.474 1.295 1.949 -0.654 2.250 3.633 0.027
C1C #12 H3 #9 3.830 -0.025 0.014 -0.039 4.878 3.633 0.027
C3C #13 S1 #1 4.269 -0.118 0.222 -0.339 4.382 4.459 0.128
C3C #13 C1 #3 3.586 0.028 0.345 -0.318 -3.904 4.095 0.067
C3C #13 C4 #6 2.788 4.059 5.941 -1.882 1.975 4.193 0.068
C3C #13 H3 #9 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025
C3C #13 H4 #10 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
C3C #13 H5 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
C3C #13 C1C #12 3.075 1.025 1.881 -0.855 -4.543 4.095 0.067
C4C #14 S1 #1 5.174 -0.078 0.018 -0.096 3.623 4.459 0.128
C4C #14 N1 #2 3.746 -0.044 0.184 -0.228 2.332 4.055 0.068
C4C #14 C3 #5 2.788 4.058 5.940 -1.882 1.975 4.193 0.068
C4C #14 H3 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
C4C #14 H4 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
C4C #14 C1C #12 4.409 -0.057 0.026 -0.082 -4.245 4.095 0.067
S1C #15 S1 #1 5.569 -0.141 0.026 -0.167 8.534 4.666 0.268
S1C #15 C1 #3 4.013 -0.063 0.367 -0.429 -8.852 4.387 0.120
S1C #15 C2 #4 3.234 3.023 5.062 -2.039 -3.372 4.459 0.128
S1C #15 C3 #5 4.269 -0.118 0.222 -0.339 4.382 4.459 0.128
S1C #15 C4 #6 5.174 -0.078 0.018 -0.096 3.624 4.459 0.128
S1C #15 C5 #7 5.253 -0.072 0.015 -0.087 3.569 4.459 0.128
S1C #15 H1 #8 4.117 -0.038 0.043 -0.081 -1.817 4.159 0.038
S1C #15 C3C #13 3.366 1.825 3.404 -1.579 5.541 4.459 0.128
S1C #15 C4C #14 4.459 -0.128 0.128 -0.256 4.198 4.459 0.128
H1C #16 S1 #1 4.117 -0.038 0.043 -0.081 -1.817 4.159 0.038
H1C #16 C1 #3 2.474 1.295 1.949 -0.654 2.250 3.633 0.027
H1C #16 C2 #4 3.400 -0.004 0.096 -0.100 0.507 3.793 0.025
H1C #16 H1 #8 2.070 0.801 1.245 -0.444 0.564 2.970 0.022
H1C #16 C3C #13 4.048 -0.021 0.011 -0.032 -0.729 3.793 0.025
H3C #17 N1 #2 2.709 0.386 0.736 -0.351 -3.209 3.563 0.030
H3C #17 C1 #3 3.830 -0.025 0.014 -0.039 4.878 3.633 0.027
H3C #17 C3 #5 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025
H3C #17 C4 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H3C #17 C5 #7 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H3C #17 C1C #12 2.943 0.130 0.346 -0.215 6.323 3.633 0.027
H3C #17 S1C #15 3.124 0.581 1.066 -0.485 -5.964 4.159 0.038
H4C #18 C2 #4 3.415 -0.006 0.091 -0.097 1.261 3.793 0.025
H4C #18 C3 #5 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H4C #18 C4 #6 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H4C #18 H5 #11 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H4C #18 H3C #17 2.458 0.066 0.214 -0.147 2.234 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-AMINO-2H,4H-1,2,6-THIADIAZIN-3-ONE-1,1-DIOXIDE 981051411
New Structure Name/Conformational Index: DOTVEN
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N N2 #2 NSO2 C3 #3 C=ON C4 #4 CR
C5 #5 C=N N6 #6 N=C O11 #7 O2S O12 #8 O2S
O7 #9 O=CN N8 #10 NC=N H1 #11 HNCN H3 #12 HC
H4 #13 HNSO H5 #14 HNCN H2 #15 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 N2 #2 43 C3 #3 3 C4 #4 1
C5 #5 3 N6 #6 9 O11 #7 32 O12 #8 32
O7 #9 7 N8 #10 40 H1 #11 28 H3 #12 5
H4 #13 28 H5 #14 28 H2 #15 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N6 #6 0.000 O11 #7 0.000 O12 #8 0.000
O7 #9 0.000 N8 #10 0.000 H1 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H2 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.626 N2 #2 -0.794 C3 #3 0.745 C4 #4 0.122
C5 #5 0.439 N6 #6 -0.638 O11 #7 -0.650 O12 #8 -0.650
O7 #9 -0.570 N8 #10 -0.850 H1 #11 0.400 H3 #12 0.000
H4 #13 0.420 H5 #14 0.400 H2 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -218.60039
Bond Stretching 1.78564
Angle Bending 5.15551
Out-of-Plane Bending -0.41657
Stretch-Bend 0.47243
Bond Torsion
Rotatable Bonds 2.87762
Ring Bonds 7.95059
Total Torsion 10.82820
Nonbonded
vdW Repulsion 16.55628
vdW Attraction -10.15263
Net vdW 6.40366
Electrostatic -242.82926
RMS gradient = 3.75E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N2 #2 18 43 0 1.648 1.710 -0.062 1.030 3.301
S1 #1 N6 #6 18 9 0 1.615 1.626 -0.011 0.042 4.465
S1 #1 O11 #7 18 32 0 1.446 1.450 -0.004 0.014 10.748
S1 #1 O12 #8 18 32 0 1.445 1.450 -0.005 0.022 10.748
N2 #2 C3 #3 43 3 0 1.389 1.420 -0.031 0.375 4.928
N2 #2 H4 #13 43 28 0 1.013 1.028 -0.015 0.102 6.265
C3 #3 C4 #4 3 1 0 1.502 1.492 0.010 0.027 4.190
C3 #3 O7 #9 3 7 0 1.223 1.222 0.001 0.001 12.950
C4 #4 C5 #5 1 3 0 1.514 1.492 0.022 0.137 4.190
C4 #4 H3 #12 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #4 H2 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #5 N6 #6 3 9 0 1.295 1.290 0.005 0.022 10.077
C5 #5 N8 #10 3 40 0 1.371 1.370 0.001 0.001 6.110
N8 #10 H1 #11 40 28 0 1.017 1.018 -0.001 0.001 6.576
N8 #10 H5 #14 40 28 0 1.014 1.018 -0.004 0.008 6.576
TOTAL BOND STRAIN ENERGY = 1.7856
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 S1 #1 N6 43 18 9 0 105.641 109.227 -3.586 0.382 1.323
N2 S1 #1 O11 43 18 32 0 105.746 108.548 -2.802 0.275 1.569
N2 S1 #1 O12 43 18 32 0 105.585 108.548 -2.963 0.308 1.569
N6 S1 #1 O11 9 18 32 0 108.732 109.945 -1.213 0.052 1.583
N6 S1 #1 O12 9 18 32 0 109.383 109.945 -0.562 0.011 1.583
O11 S1 #1 O12 32 18 32 0 120.683 120.924 -0.241 0.002 1.569
S1 N2 #2 C3 18 43 3 0 120.908 121.488 -0.580 0.007 1.011
S1 N2 #2 H4 18 43 28 0 117.067 116.881 0.186 0.000 0.628
C3 N2 #2 H4 3 43 28 0 120.914 117.464 3.450 0.159 0.626
N2 C3 #3 C4 43 3 1 0 116.487 113.731 2.756 0.171 1.046
N2 C3 #3 O7 43 3 7 0 120.424 124.549 -4.125 0.446 1.163
C4 C3 #3 O7 1 3 7 0 123.031 124.410 -1.379 0.039 0.938
C3 C4 #4 C5 3 1 3 0 113.521 111.746 1.775 0.066 0.974
C3 C4 #4 H3 3 1 5 0 108.444 108.385 0.059 0.000 0.650
C3 C4 #4 H2 3 1 5 0 108.575 108.385 0.190 0.001 0.650
C5 C4 #4 H3 3 1 5 0 109.484 108.385 1.099 0.017 0.650
C5 C4 #4 H2 3 1 5 0 108.397 108.385 0.012 0.000 0.650
H3 C4 #4 H2 5 1 5 0 108.298 108.836 -0.538 0.003 0.516
C4 C5 #5 N6 1 3 9 0 123.644 119.788 3.856 0.310 0.978
C4 C5 #5 N8 1 3 40 0 117.896 118.457 -0.561 0.007 0.979
N6 C5 #5 N8 9 3 40 0 118.441 128.078 -9.637 1.834 0.844
S1 N6 #6 C5 18 9 3 0 118.455 114.743 3.712 0.355 1.205
C5 N8 #10 H1 3 40 28 0 114.962 114.808 0.154 0.000 0.700
C5 N8 #10 H5 3 40 28 0 119.883 114.808 5.075 0.381 0.700
H1 N8 #10 H5 28 40 28 0 114.417 109.160 5.257 0.327 0.560
TOTAL ANGLE STRAIN ENERGY = 5.1555
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 S1 #1 N6 43 18 9 0 105.641 -3.586 -0.062 0.167 0.300
N6 S1 #1 N2 9 18 43 0 105.641 -3.586 -0.011 0.031 0.300
N2 S1 #1 O11 43 18 32 0 105.746 -2.802 -0.062 0.122 0.281
O11 S1 #1 N2 32 18 43 0 105.746 -2.802 -0.004 0.011 0.384
N2 S1 #1 O12 43 18 32 0 105.585 -2.963 -0.062 0.129 0.281
O12 S1 #1 N2 32 18 43 0 105.585 -2.963 -0.005 0.015 0.384
N6 S1 #1 O11 9 18 32 0 108.732 -1.213 -0.011 0.010 0.300
O11 S1 #1 N6 32 18 9 0 108.732 -1.213 -0.004 0.004 0.300
N6 S1 #1 O12 9 18 32 0 109.383 -0.562 -0.011 0.005 0.300
O12 S1 #1 N6 32 18 9 0 109.383 -0.562 -0.005 0.002 0.300
O11 S1 #1 O12 32 18 32 0 120.683 -0.241 -0.004 0.001 0.404
O12 S1 #1 O11 32 18 32 0 120.683 -0.241 -0.005 0.001 0.404
S1 N2 #2 C3 18 43 3 0 120.908 -0.580 -0.062 0.045 0.500
C3 N2 #2 S1 3 43 18 0 120.908 -0.580 -0.031 0.014 0.300
S1 N2 #2 H4 18 43 28 0 117.067 0.186 -0.062 -0.010 0.350
H4 N2 #2 S1 28 43 18 0 117.067 0.186 -0.015 0.000 0.050
C3 N2 #2 H4 3 43 28 0 120.914 3.450 -0.031 -0.082 0.300
H4 N2 #2 C3 28 43 3 0 120.914 3.450 -0.015 -0.013 0.100
N2 C3 #3 C4 43 3 1 0 116.487 2.756 -0.031 -0.065 0.300
C4 C3 #3 N2 1 3 43 0 116.487 2.756 0.010 0.020 0.300
N2 C3 #3 O7 43 3 7 0 120.424 -4.125 -0.031 0.098 0.300
O7 C3 #3 N2 7 3 43 0 120.424 -4.125 0.001 -0.003 0.300
C4 C3 #3 O7 1 3 7 0 123.031 -1.379 0.010 -0.005 0.154
O7 C3 #3 C4 7 3 1 0 123.031 -1.379 0.001 -0.003 0.856
C3 C4 #4 C5 3 1 3 0 113.521 1.775 0.010 0.013 0.300
C5 C4 #4 C3 3 1 3 0 113.521 1.775 0.022 0.029 0.300
C3 C4 #4 H3 3 1 5 0 108.444 0.059 0.010 0.000 0.157
H3 C4 #4 C3 5 1 3 0 108.444 0.059 0.002 0.000 0.115
C3 C4 #4 H2 3 1 5 0 108.575 0.190 0.010 0.001 0.157
H2 C4 #4 C3 5 1 3 0 108.575 0.190 0.002 0.000 0.115
C5 C4 #4 H3 3 1 5 0 109.484 1.099 0.022 0.009 0.157
H3 C4 #4 C5 5 1 3 0 109.484 1.099 0.002 0.001 0.115
C5 C4 #4 H2 3 1 5 0 108.397 0.012 0.022 0.000 0.157
H2 C4 #4 C5 5 1 3 0 108.397 0.012 0.002 0.000 0.115
H3 C4 #4 H2 5 1 5 0 108.298 -0.538 0.002 0.000 0.115
H2 C4 #4 H3 5 1 5 0 108.298 -0.538 0.002 0.000 0.115
C4 C5 #5 N6 1 3 9 0 123.644 3.856 0.022 0.063 0.300
N6 C5 #5 C4 9 3 1 0 123.644 3.856 0.005 0.016 0.300
C4 C5 #5 N8 1 3 40 0 117.896 -0.561 0.022 -0.009 0.300
N8 C5 #5 C4 40 3 1 0 117.896 -0.561 0.001 -0.001 0.300
N6 C5 #5 N8 9 3 40 0 118.441 -9.637 0.005 -0.090 0.680
N8 C5 #5 N6 40 3 9 0 118.441 -9.637 0.001 -0.009 0.260
S1 N6 #6 C5 18 9 3 0 118.455 3.712 -0.011 -0.053 0.500
C5 N6 #6 S1 3 9 18 0 118.455 3.712 0.005 0.015 0.300
C5 N8 #10 H1 3 40 28 0 114.962 0.154 0.001 0.000 0.228
H1 N8 #10 C5 28 40 3 0 114.962 0.154 -0.001 0.000 0.104
C5 N8 #10 H5 3 40 28 0 119.883 5.075 0.001 0.004 0.228
H5 N8 #10 C5 28 40 3 0 119.883 5.075 -0.004 -0.005 0.104
H1 N8 #10 H5 28 40 28 0 114.417 5.257 -0.001 -0.002 0.094
H5 N8 #10 H1 28 40 28 0 114.417 5.257 -0.004 -0.005 0.094
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4724
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N2 C3 H4 #13 18 43 3 28 10.619 0.000 0.000
S1 N2 H4 C3 #3 18 43 28 3 -10.228 0.000 0.000
C3 N2 H4 S1 #1 3 43 28 18 10.620 0.000 0.000
N2 C3 C4 O7 #9 43 3 1 7 2.321 0.015 0.129
N2 C3 O7 C4 #4 43 3 7 1 -2.409 0.016 0.129
C4 C3 O7 N2 #2 1 3 7 43 2.477 0.017 0.129
C4 C5 N6 N8 #10 1 3 9 40 1.447 0.006 0.130
C4 C5 N8 N6 #6 1 3 40 9 -1.363 0.005 0.130
N6 C5 N8 C4 #4 9 3 40 1 1.370 0.005 0.130
C5 N8 H1 H5 #14 3 40 28 28 -31.858 -0.156 -0.007
C5 N8 H5 H1 #11 3 40 28 28 33.497 -0.172 -0.007
H1 N8 H5 C5 #5 28 40 28 3 -31.703 -0.154 -0.007
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4166
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N2 #2 C3 #3 C4 18 43 3 1 0 4.761 1.961 1.712 3.309 0.233
S1 N2 #2 C3 #3 O7 18 43 3 7 0 -172.548 0.077 -0.880 5.091 -0.129
S1 N6 #6 C5 #5 C4 18 9 3 1 0 0.142 0.000 0.000 16.000 0.000
S1 N6 #6 C5 #5 N8 18 9 3 40 0 178.497 0.011 0.000 16.000 0.000
N2 S1 #1 N6 #6 C5 43 18 9 3 0 34.372 0.000 0.000 0.000 0.000
N2 C3 #3 C4 #4 C5 43 3 1 3 0 32.727 0.246 0.000 0.400 0.300
N2 C3 #3 C4 #4 H3 43 3 1 5 0 154.639 0.325 0.000 1.027 0.360
N2 C3 #3 C4 #4 H2 43 3 1 5 0 -87.896 1.186 0.000 1.027 0.360
C3 N2 #2 S1 #1 N6 3 43 18 9 0 -37.373 0.109 0.000 0.000 0.350
C3 N2 #2 S1 #1 O11 3 43 18 32 0 77.804 0.638 0.653 0.254 0.000
C3 N2 #2 S1 #1 O12 3 43 18 32 0 -153.215 0.087 0.653 0.254 0.000
C3 C4 #4 C5 #5 N6 3 1 3 9 0 -37.431 0.241 0.000 0.400 0.300
C3 C4 #4 C5 #5 N8 3 1 3 40 0 144.206 0.332 0.000 0.400 0.300
C4 C3 #3 N2 #2 H4 1 3 43 28 0 172.357 0.037 -0.414 4.168 -0.875
C4 C5 #5 N8 #10 H1 1 3 40 28 0 -167.924 0.171 0.000 3.900 0.000
C4 C5 #5 N8 #10 H5 1 3 40 28 0 -25.424 0.719 0.000 3.900 0.000
C5 C4 #4 C3 #3 O7 3 1 3 7 0 -150.042 0.299 0.000 0.400 0.400
C5 N6 #6 S1 #1 O11 3 9 18 32 0 -78.738 0.000 0.000 0.000 0.000
C5 N6 #6 S1 #1 O12 3 9 18 32 0 147.592 0.000 0.000 0.000 0.000
N6 S1 #1 N2 #2 H4 9 18 43 28 0 154.570 0.134 0.000 0.000 0.350
N6 C5 #5 C4 #4 H3 9 3 1 5 0 -158.763 0.136 0.000 0.400 0.300
N6 C5 #5 C4 #4 H2 9 3 1 5 0 83.292 0.493 0.000 0.400 0.300
N6 C5 #5 N8 #10 H1 9 3 40 28 0 13.625 1.351 1.496 4.369 -0.417
N6 C5 #5 N8 #10 H5 9 3 40 28 0 156.126 0.637 1.496 4.369 -0.417
O11 S1 #1 N2 #2 H4 32 18 43 28 0 -90.252 0.605 0.528 0.342 0.000
O12 S1 #1 N2 #2 H4 32 18 43 28 0 38.728 0.604 0.528 0.342 0.000
O7 C3 #3 N2 #2 H4 7 3 43 28 0 -4.952 0.028 0.536 5.276 -0.556
O7 C3 #3 C4 #4 H3 7 3 1 5 0 -28.129 0.476 0.659 -1.407 0.308
O7 C3 #3 C4 #4 H2 7 3 1 5 0 89.336 -0.925 0.659 -1.407 0.308
N8 C5 #5 C4 #4 H3 40 3 1 5 0 22.874 0.265 0.000 0.400 0.300
N8 C5 #5 C4 #4 H2 40 3 1 5 0 -95.071 0.586 0.000 0.400 0.300
TOTAL TORSION STRAIN ENERGY = 10.8282
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-233.548 6.404 16.556 -10.153 -242.829 2.878
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 S1 #1 2.908 2.810 4.821 -2.011 16.703 3.968 0.135
C5 #5 N2 #2 2.827 1.856 3.043 -1.186 -30.181 3.938 0.070
N6 #6 C3 #3 2.952 0.925 1.752 -0.827 -39.449 3.892 0.069
O11 #7 C3 #3 3.200 0.162 0.596 -0.434 -37.128 3.823 0.068
O11 #7 C4 #4 3.260 0.075 0.446 -0.371 -7.956 3.795 0.069
O11 #7 C5 #5 3.136 0.254 0.749 -0.495 -22.308 3.823 0.068
O12 #8 C3 #3 3.725 -0.067 0.095 -0.162 -31.961 3.823 0.068
O12 #8 C4 #4 4.208 -0.052 0.018 -0.070 -6.184 3.795 0.069
O12 #8 C5 #5 3.623 -0.059 0.134 -0.194 -19.348 3.823 0.068
O7 #9 S1 #1 3.771 -0.130 0.136 -0.267 -60.418 3.784 0.130
O7 #9 C5 #5 3.624 -0.061 0.111 -0.172 -16.964 3.776 0.066
O7 #9 N6 #6 4.155 -0.048 0.013 -0.062 28.716 3.655 0.072
N8 #10 S1 #1 3.779 -0.128 0.239 -0.367 -89.902 3.945 0.138
N8 #10 N2 #2 4.156 -0.063 0.031 -0.094 53.307 3.890 0.072
N8 #10 C3 #3 3.696 -0.056 0.155 -0.211 -42.118 3.938 0.070
N8 #10 O11 #7 4.361 -0.044 0.011 -0.055 41.590 3.767 0.072
H1 #11 C4 #4 3.368 -0.032 0.023 -0.055 3.556 3.276 0.033
H1 #11 N6 #6 2.439 -0.016 0.033 -0.049 -25.532 2.561 0.018
H3 #12 S1 #1 3.944 -0.045 0.019 -0.064 0.000 3.643 0.054
H3 #12 N2 #2 3.323 -0.022 0.071 -0.094 0.000 3.563 0.030
H3 #12 N6 #6 3.324 -0.028 0.058 -0.086 0.000 3.489 0.031
H3 #12 O7 #9 2.564 0.313 0.670 -0.357 0.000 3.280 0.036
H3 #12 N8 #10 2.566 0.765 1.262 -0.496 0.000 3.563 0.030
H4 #13 C4 #4 3.395 -0.031 0.021 -0.052 3.704 3.276 0.033
H4 #13 O7 #9 2.537 -0.018 0.012 -0.030 -23.052 2.443 0.019
H5 #14 C4 #4 2.668 0.142 0.392 -0.251 4.471 3.276 0.033
H5 #14 H3 #12 2.321 0.059 0.199 -0.140 0.000 2.792 0.021
H2 #15 S1 #1 3.174 0.031 0.297 -0.266 0.000 3.643 0.054
H2 #15 N2 #2 2.937 0.100 0.308 -0.208 0.000 3.563 0.030
H2 #15 N6 #6 2.937 0.064 0.255 -0.191 0.000 3.489 0.031
H2 #15 O11 #7 3.015 -0.005 0.136 -0.142 0.000 3.368 0.034
H2 #15 O7 #9 2.905 0.004 0.163 -0.159 0.000 3.280 0.036
H2 #15 N8 #10 3.005 0.058 0.238 -0.180 0.000 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(-)-2,2-DICHLORO-1-(4-ETHOXYPHENYL)-1-CYCLOPROPANE-CARBOXYL 981051411
New Structure Name/Conformational Index: DOTWOY
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL C1 #3 CR3R C2 #4 CR3R
C3 #5 CR3R C4 #6 COO C1_ #7 CB C2_ #8 CB
C3_ #9 CB C4_ #10 CB C5_ #11 CB C6_ #12 CB
C7_ #13 CR C8_ #14 CR O1 #15 O=CO O2 #16 OC=O
O4_ #17 OC=C H2 #18 HOCO H31 #19 HC H32 #20 HC
H2_ #21 HC H3_ #22 HC H5_ #23 HC H6_ #24 HC
H71 #25 HC H72 #26 HC H81 #27 HC H82 #28 HC
H83 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 C1 #3 22 C2 #4 22
C3 #5 22 C4 #6 3 C1_ #7 37 C2_ #8 37
C3_ #9 37 C4_ #10 37 C5_ #11 37 C6_ #12 37
C7_ #13 1 C8_ #14 1 O1 #15 7 O2 #16 6
O4_ #17 6 H2 #18 24 H31 #19 5 H32 #20 5
H2_ #21 5 H3_ #22 5 H5_ #23 5 H6_ #24 5
H71 #25 5 H72 #26 5 H81 #27 5 H82 #28 5
H83 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C1_ #7 0.000 C2_ #8 0.000
C3_ #9 0.000 C4_ #10 0.000 C5_ #11 0.000 C6_ #12 0.000
C7_ #13 0.000 C8_ #14 0.000 O1 #15 0.000 O2 #16 0.000
O4_ #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H2_ #21 0.000 H3_ #22 0.000 H5_ #23 0.000 H6_ #24 0.000
H71 #25 0.000 H72 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.227 CL2 #2 -0.227 C1 #3 0.032 C2 #4 0.455
C3 #5 -0.200 C4 #6 0.720 C1_ #7 -0.032 C2_ #8 -0.150
C3_ #9 -0.150 C4_ #10 0.083 C5_ #11 -0.150 C6_ #12 -0.150
C7_ #13 0.280 C8_ #14 0.000 O1 #15 -0.570 O2 #16 -0.650
O4_ #17 -0.363 H2 #18 0.500 H31 #19 0.100 H32 #20 0.100
H2_ #21 0.150 H3_ #22 0.150 H5_ #23 0.150 H6_ #24 0.150
H71 #25 0.000 H72 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.76355
Bond Stretching 3.53170
Angle Bending 10.81247
Out-of-Plane Bending 0.01312
Stretch-Bend -1.38306
Bond Torsion
Rotatable Bonds 0.54886
Ring Bonds 4.93128
Total Torsion 5.48014
Nonbonded
vdW Repulsion 56.15866
vdW Attraction -32.00819
Net vdW 24.15048
Electrostatic -45.36841
RMS gradient = 3.70E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C2 #4 12 22 0 1.768 1.750 0.018 0.068 3.056
CL2 #2 C2 #4 12 22 0 1.768 1.750 0.018 0.070 3.056
C1 #3 C2 #4 22 22 0 1.526 1.499 0.027 0.202 3.969
C1 #3 C3 #5 22 22 0 1.531 1.499 0.032 0.278 3.969
C1 #3 C4 #6 22 3 0 1.489 1.465 0.024 0.187 4.593
C1 #3 C1_ #7 22 37 0 1.531 1.471 0.060 1.036 4.481
C2 #4 C3 #5 22 22 0 1.498 1.499 -0.001 0.000 3.969
C3 #5 H31 #19 22 5 0 1.084 1.082 0.002 0.001 5.191
C3 #5 H32 #20 22 5 0 1.085 1.082 0.003 0.003 5.191
C4 #6 O1 #15 3 7 0 1.220 1.222 -0.002 0.002 12.950
C4 #6 O2 #16 3 6 0 1.348 1.355 -0.007 0.018 5.801
C1_ #7 C2_ #8 37 37 0 1.406 1.374 0.032 0.393 5.573
C1_ #7 C6_ #12 37 37 0 1.405 1.374 0.031 0.357 5.573
C2_ #8 C3_ #9 37 37 0 1.401 1.374 0.027 0.280 5.573
C2_ #8 H2_ #21 37 5 0 1.090 1.084 0.006 0.012 5.306
C3_ #9 C4_ #10 37 37 0 1.392 1.374 0.018 0.122 5.573
C3_ #9 H3_ #22 37 5 0 1.085 1.084 0.001 0.000 5.306
C4_ #10 C5_ #11 37 37 0 1.394 1.374 0.020 0.155 5.573
C4_ #10 O4_ #17 37 6 0 1.367 1.376 -0.009 0.037 5.614
C5_ #11 C6_ #12 37 37 0 1.399 1.374 0.025 0.230 5.573
C5_ #11 H5_ #23 37 5 0 1.088 1.084 0.004 0.005 5.306
C6_ #12 H6_ #24 37 5 0 1.089 1.084 0.005 0.008 5.306
C7_ #13 C8_ #14 1 1 0 1.518 1.508 0.010 0.031 4.258
C7_ #13 O4_ #17 1 6 0 1.427 1.418 0.009 0.026 5.047
C7_ #13 H71 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C7_ #13 H72 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C8_ #14 H81 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C8_ #14 H82 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C8_ #14 H83 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
O2 #16 H2 #18 6 24 0 0.980 0.981 -0.001 0.000 7.403
TOTAL BOND STRAIN ENERGY = 3.5317
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #3 C3 22 22 22 3 58.670 60.000 -1.330 0.007 0.171
C2 C1 #3 C4 22 22 3 0 117.315 119.252 -1.937 0.072 0.861
C2 C1 #3 C1_ 22 22 37 0 121.086 120.135 0.951 0.017 0.847
C3 C1 #3 C4 22 22 3 0 116.857 119.252 -2.395 0.110 0.861
C3 C1 #3 C1_ 22 22 37 0 117.028 120.135 -3.107 0.183 0.847
C4 C1 #3 C1_ 3 22 37 0 114.521 120.464 -5.943 0.687 0.852
CL1 C2 #4 CL2 12 22 12 0 111.824 114.988 -3.164 0.239 1.067
CL1 C2 #4 C1 12 22 22 0 121.244 117.971 3.273 0.212 0.925
CL1 C2 #4 C3 12 22 22 0 116.284 117.971 -1.687 0.058 0.925
CL2 C2 #4 C1 12 22 22 0 120.736 117.971 2.765 0.152 0.925
CL2 C2 #4 C3 12 22 22 0 116.472 117.971 -1.499 0.046 0.925
C1 C2 #4 C3 22 22 22 3 60.827 60.000 0.827 0.003 0.171
C1 C3 #5 C2 22 22 22 3 60.503 60.000 0.503 0.001 0.171
C1 C3 #5 H31 22 22 5 0 119.163 117.875 1.288 0.021 0.583
C1 C3 #5 H32 22 22 5 0 118.038 117.875 0.163 0.000 0.583
C2 C3 #5 H31 22 22 5 0 118.018 117.875 0.143 0.000 0.583
C2 C3 #5 H32 22 22 5 0 118.691 117.875 0.816 0.008 0.583
H31 C3 #5 H32 5 22 5 0 112.995 114.938 -1.943 0.020 0.242
C1 C4 #6 O1 22 3 7 0 124.208 121.851 2.357 0.131 1.093
C1 C4 #6 O2 22 3 6 0 113.849 110.826 3.023 0.250 1.276
O1 C4 #6 O2 7 3 6 0 121.939 124.425 -2.486 0.159 1.155
C1 C1_ #7 C2_ 22 37 37 0 121.466 125.777 -4.311 0.338 0.805
C1 C1_ #7 C6_ 22 37 37 0 121.567 125.777 -4.210 0.322 0.805
C2_ C1_ #7 C6_ 37 37 37 0 116.929 119.977 -3.048 0.139 0.669
C1_ C2_ #8 C3_ 37 37 37 0 121.850 119.977 1.873 0.051 0.669
C1_ C2_ #8 H2_ 37 37 5 0 119.616 120.571 -0.955 0.011 0.563
C3_ C2_ #8 H2_ 37 37 5 0 118.535 120.571 -2.036 0.052 0.563
C2_ C3_ #9 C4_ 37 37 37 0 120.138 119.977 0.161 0.000 0.669
C2_ C3_ #9 H3_ 37 37 5 0 117.935 120.571 -2.636 0.087 0.563
C4_ C3_ #9 H3_ 37 37 5 0 121.926 120.571 1.355 0.022 0.563
C3_ C4_ #10 C5_ 37 37 37 0 118.971 119.977 -1.006 0.015 0.669
C3_ C4_ #10 O4_ 37 37 6 0 126.242 116.495 9.747 1.879 0.968
C5_ C4_ #10 O4_ 37 37 6 0 114.786 116.495 -1.709 0.063 0.968
C4_ C5_ #11 C6_ 37 37 37 0 120.725 119.977 0.748 0.008 0.669
C4_ C5_ #11 H5_ 37 37 5 0 119.632 120.571 -0.939 0.011 0.563
C6_ C5_ #11 H5_ 37 37 5 0 119.642 120.571 -0.929 0.011 0.563
C1_ C6_ #12 C5_ 37 37 37 0 121.371 119.977 1.394 0.028 0.669
C1_ C6_ #12 H6_ 37 37 5 0 120.061 120.571 -0.510 0.003 0.563
C5_ C6_ #12 H6_ 37 37 5 0 118.567 120.571 -2.004 0.050 0.563
C8_ C7_ #13 O4_ 1 1 6 0 107.961 108.133 -0.172 0.001 0.992
C8_ C7_ #13 H71 1 1 5 0 109.045 110.549 -1.504 0.032 0.636
C8_ C7_ #13 H72 1 1 5 0 109.041 110.549 -1.508 0.032 0.636
O4_ C7_ #13 H71 6 1 5 0 110.343 108.577 1.766 0.053 0.781
O4_ C7_ #13 H72 6 1 5 0 110.280 108.577 1.703 0.049 0.781
H71 C7_ #13 H72 5 1 5 0 110.122 108.836 1.286 0.019 0.516
C7_ C8_ #14 H81 1 1 5 0 110.891 110.549 0.342 0.002 0.636
C7_ C8_ #14 H82 1 1 5 0 110.608 110.549 0.059 0.000 0.636
C7_ C8_ #14 H83 1 1 5 0 110.615 110.549 0.066 0.000 0.636
H81 C8_ #14 H82 5 1 5 0 108.849 108.836 0.013 0.000 0.516
H81 C8_ #14 H83 5 1 5 0 108.850 108.836 0.014 0.000 0.516
H82 C8_ #14 H83 5 1 5 0 106.919 108.836 -1.917 0.042 0.516
C4 O2 #16 H2 3 6 24 0 104.160 111.948 -7.788 0.817 0.583
C4_ O4_ #17 C7_ 37 6 1 0 117.075 102.846 14.229 4.297 1.075
TOTAL ANGLE STRAIN ENERGY = 10.8125
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #3 C4 22 22 3 0 117.315 -1.937 0.027 -0.040 0.300
C4 C1 #3 C2 3 22 22 0 117.315 -1.937 0.024 -0.036 0.300
C2 C1 #3 C1_ 22 22 37 0 121.086 0.951 0.027 0.020 0.300
C1_ C1 #3 C2 37 22 22 0 121.086 0.951 0.060 0.043 0.300
C3 C1 #3 C4 22 22 3 0 116.857 -2.395 0.032 -0.058 0.300
C4 C1 #3 C3 3 22 22 0 116.857 -2.395 0.024 -0.044 0.300
C3 C1 #3 C1_ 22 22 37 0 117.028 -3.107 0.032 -0.075 0.300
C1_ C1 #3 C3 37 22 22 0 117.028 -3.107 0.060 -0.141 0.300
C4 C1 #3 C1_ 3 22 37 0 114.521 -5.943 0.024 -0.109 0.300
C1_ C1 #3 C4 37 22 3 0 114.521 -5.943 0.060 -0.269 0.300
CL1 C2 #4 CL2 12 22 12 0 111.824 -3.164 0.018 -0.071 0.500
CL2 C2 #4 CL1 12 22 12 0 111.824 -3.164 0.018 -0.072 0.500
CL1 C2 #4 C1 12 22 22 0 121.244 3.273 0.018 0.073 0.500
C1 C2 #4 CL1 22 22 12 0 121.244 3.273 0.027 0.067 0.300
CL1 C2 #4 C3 12 22 22 0 116.284 -1.687 0.018 -0.038 0.500
C3 C2 #4 CL1 22 22 12 0 116.284 -1.687 -0.001 0.001 0.300
CL2 C2 #4 C1 12 22 22 0 120.736 2.765 0.018 0.063 0.500
C1 C2 #4 CL2 22 22 12 0 120.736 2.765 0.027 0.057 0.300
CL2 C2 #4 C3 12 22 22 0 116.472 -1.499 0.018 -0.034 0.500
C3 C2 #4 CL2 22 22 12 0 116.472 -1.499 -0.001 0.001 0.300
C1 C3 #5 H31 22 22 5 0 119.163 1.288 0.032 0.011 0.108
H31 C3 #5 C1 5 22 22 0 119.163 1.288 0.002 0.001 0.181
C1 C3 #5 H32 22 22 5 0 118.038 0.163 0.032 0.001 0.108
H32 C3 #5 C1 5 22 22 0 118.038 0.163 0.003 0.000 0.181
C2 C3 #5 H31 22 22 5 0 118.018 0.143 -0.001 0.000 0.108
H31 C3 #5 C2 5 22 22 0 118.018 0.143 0.002 0.000 0.181
C2 C3 #5 H32 22 22 5 0 118.691 0.816 -0.001 0.000 0.108
H32 C3 #5 C2 5 22 22 0 118.691 0.816 0.003 0.001 0.181
H31 C3 #5 H32 5 22 5 0 112.995 -1.943 0.002 -0.002 0.254
H32 C3 #5 H31 5 22 5 0 112.995 -1.943 0.003 -0.003 0.254
C1 C4 #6 O1 22 3 7 0 124.208 2.357 0.024 0.043 0.300
O1 C4 #6 C1 7 3 22 0 124.208 2.357 -0.002 -0.003 0.300
C1 C4 #6 O2 22 3 6 0 113.849 3.023 0.024 0.056 0.300
O2 C4 #6 C1 6 3 22 0 113.849 3.023 -0.007 -0.015 0.300
O1 C4 #6 O2 7 3 6 0 121.939 -2.486 -0.002 0.006 0.578
O2 C4 #6 O1 6 3 7 0 121.939 -2.486 -0.007 0.020 0.494
C1 C1_ #7 C2_ 22 37 37 0 121.466 -4.311 0.060 -0.195 0.300
C2_ C1_ #7 C1 37 37 22 0 121.466 -4.311 0.032 -0.105 0.300
C1 C1_ #7 C6_ 22 37 37 0 121.567 -4.210 0.060 -0.191 0.300
C6_ C1_ #7 C1 37 37 22 0 121.567 -4.210 0.031 -0.098 0.300
C2_ C1_ #7 C6_ 37 37 37 0 116.929 -3.048 0.032 0.102 -0.411
C6_ C1_ #7 C2_ 37 37 37 0 116.929 -3.048 0.031 0.097 -0.411
C1_ C2_ #8 C3_ 37 37 37 0 121.850 1.873 0.032 -0.063 -0.411
C3_ C2_ #8 C1_ 37 37 37 0 121.850 1.873 0.027 -0.053 -0.411
C1_ C2_ #8 H2_ 37 37 5 0 119.616 -0.955 0.032 -0.019 0.250
H2_ C2_ #8 C1_ 5 37 37 0 119.616 -0.955 0.006 -0.004 0.279
C3_ C2_ #8 H2_ 37 37 5 0 118.535 -2.036 0.027 -0.035 0.250
H2_ C2_ #8 C3_ 5 37 37 0 118.535 -2.036 0.006 -0.008 0.279
C2_ C3_ #9 C4_ 37 37 37 0 120.138 0.161 0.027 -0.005 -0.411
C4_ C3_ #9 C2_ 37 37 37 0 120.138 0.161 0.018 -0.003 -0.411
C2_ C3_ #9 H3_ 37 37 5 0 117.935 -2.636 0.027 -0.045 0.250
H3_ C3_ #9 C2_ 5 37 37 0 117.935 -2.636 0.001 -0.001 0.279
C4_ C3_ #9 H3_ 37 37 5 0 121.926 1.355 0.018 0.015 0.250
H3_ C3_ #9 C4_ 5 37 37 0 121.926 1.355 0.001 0.001 0.279
C3_ C4_ #10 C5_ 37 37 37 0 118.971 -1.006 0.018 0.018 -0.411
C5_ C4_ #10 C3_ 37 37 37 0 118.971 -1.006 0.020 0.021 -0.411
C3_ C4_ #10 O4_ 37 37 6 0 126.242 9.747 0.018 0.148 0.339
O4_ C4_ #10 C3_ 6 37 37 0 126.242 9.747 -0.009 -0.192 0.830
C5_ C4_ #10 O4_ 37 37 6 0 114.786 -1.709 0.020 -0.029 0.339
O4_ C4_ #10 C5_ 6 37 37 0 114.786 -1.709 -0.009 0.034 0.830
C4_ C5_ #11 C6_ 37 37 37 0 120.725 0.748 0.020 -0.015 -0.411
C6_ C5_ #11 C4_ 37 37 37 0 120.725 0.748 0.025 -0.019 -0.411
C4_ C5_ #11 H5_ 37 37 5 0 119.632 -0.939 0.020 -0.012 0.250
H5_ C5_ #11 C4_ 5 37 37 0 119.632 -0.939 0.004 -0.002 0.279
C6_ C5_ #11 H5_ 37 37 5 0 119.642 -0.929 0.025 -0.014 0.250
H5_ C5_ #11 C6_ 5 37 37 0 119.642 -0.929 0.004 -0.002 0.279
C1_ C6_ #12 C5_ 37 37 37 0 121.371 1.394 0.031 -0.044 -0.411
C5_ C6_ #12 C1_ 37 37 37 0 121.371 1.394 0.025 -0.035 -0.411
C1_ C6_ #12 H6_ 37 37 5 0 120.061 -0.510 0.031 -0.010 0.250
H6_ C6_ #12 C1_ 5 37 37 0 120.061 -0.510 0.005 -0.002 0.279
C5_ C6_ #12 H6_ 37 37 5 0 118.567 -2.004 0.025 -0.031 0.250
H6_ C6_ #12 C5_ 5 37 37 0 118.567 -2.004 0.005 -0.006 0.279
C8_ C7_ #13 O4_ 1 1 6 0 107.961 -0.172 0.010 -0.001 0.173
O4_ C7_ #13 C8_ 6 1 1 0 107.961 -0.172 0.009 -0.002 0.417
C8_ C7_ #13 H71 1 1 5 0 109.045 -1.504 0.010 -0.009 0.227
H71 C7_ #13 C8_ 5 1 1 0 109.045 -1.504 0.003 -0.001 0.070
C8_ C7_ #13 H72 1 1 5 0 109.041 -1.508 0.010 -0.009 0.227
H72 C7_ #13 C8_ 5 1 1 0 109.041 -1.508 0.003 -0.001 0.070
O4_ C7_ #13 H71 6 1 5 0 110.343 1.766 0.009 0.017 0.436
H71 C7_ #13 O4_ 5 1 6 0 110.343 1.766 0.003 0.000 0.013
O4_ C7_ #13 H72 6 1 5 0 110.280 1.703 0.009 0.016 0.436
H72 C7_ #13 O4_ 5 1 6 0 110.280 1.703 0.003 0.000 0.013
H71 C7_ #13 H72 5 1 5 0 110.122 1.286 0.003 0.001 0.115
H72 C7_ #13 H71 5 1 5 0 110.122 1.286 0.003 0.001 0.115
C7_ C8_ #14 H81 1 1 5 0 110.891 0.342 0.010 0.002 0.227
H81 C8_ #14 C7_ 5 1 1 0 110.891 0.342 0.001 0.000 0.070
C7_ C8_ #14 H82 1 1 5 0 110.608 0.059 0.010 0.000 0.227
H82 C8_ #14 C7_ 5 1 1 0 110.608 0.059 0.002 0.000 0.070
C7_ C8_ #14 H83 1 1 5 0 110.615 0.066 0.010 0.000 0.227
H83 C8_ #14 C7_ 5 1 1 0 110.615 0.066 0.002 0.000 0.070
H81 C8_ #14 H82 5 1 5 0 108.849 0.013 0.001 0.000 0.115
H82 C8_ #14 H81 5 1 5 0 108.849 0.013 0.002 0.000 0.115
H81 C8_ #14 H83 5 1 5 0 108.850 0.014 0.001 0.000 0.115
H83 C8_ #14 H81 5 1 5 0 108.850 0.014 0.002 0.000 0.115
H82 C8_ #14 H83 5 1 5 0 106.919 -1.917 0.002 -0.001 0.115
H83 C8_ #14 H82 5 1 5 0 106.919 -1.917 0.002 -0.001 0.115
C4 O2 #16 H2 3 6 24 0 104.160 -7.788 -0.007 0.027 0.215
H2 O2 #16 C4 24 6 3 0 104.160 -7.788 -0.001 0.001 0.064
C4_ O4_ #17 C7_ 37 6 1 0 117.075 14.229 -0.009 -0.127 0.375
C7_ O4_ #17 C4_ 1 6 37 0 117.075 14.229 0.009 0.050 0.163
TOTAL STRETCH-BEND STRAIN ENERGY = -1.3831
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C4 O1 O2 #16 22 3 7 6 -0.702 0.001 0.130
C1 C4 O2 O1 #15 22 3 6 7 0.634 0.001 0.130
O1 C4 O2 C1 #3 7 3 6 22 -0.684 0.001 0.130
C1 C1_ C2_ C6_ #12 22 37 37 37 -1.980 0.003 0.035
C1 C1_ C6_ C2_ #8 22 37 37 37 1.983 0.003 0.035
C2_ C1_ C6_ C1 #3 37 37 37 22 -1.895 0.003 0.035
C1_ C2_ C3_ H2_ #21 37 37 37 5 0.078 0.000 0.015
C1_ C2_ H2_ C3_ #9 37 37 5 37 -0.076 0.000 0.015
C3_ C2_ H2_ C1_ #7 37 37 5 37 0.076 0.000 0.015
C2_ C3_ C4_ H3_ #22 37 37 37 5 0.171 0.000 0.015
C2_ C3_ H3_ C4_ #10 37 37 5 37 -0.167 0.000 0.015
C4_ C3_ H3_ C2_ #8 37 37 5 37 0.174 0.000 0.015
C3_ C4_ C5_ O4_ #17 37 37 37 6 0.303 0.000 0.048
C3_ C4_ O4_ C5_ #11 37 37 6 37 -0.328 0.000 0.048
C5_ C4_ O4_ C3_ #9 37 37 6 37 0.292 0.000 0.048
C4_ C5_ C6_ H5_ #23 37 37 37 5 0.171 0.000 0.015
C4_ C5_ H5_ C6_ #12 37 37 5 37 -0.169 0.000 0.015
C6_ C5_ H5_ C4_ #10 37 37 5 37 0.169 0.000 0.015
C1_ C6_ C5_ H6_ #24 37 37 37 5 -0.314 0.000 0.015
C1_ C6_ H6_ C5_ #11 37 37 5 37 0.310 0.000 0.015
C5_ C6_ H6_ C1_ #7 37 37 5 37 -0.305 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0131
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C2 #4 C1 #3 C3 12 22 22 22 0 -104.745 0.200 0.000 0.000 0.236
CL1 C2 #4 C1 #3 C4 12 22 22 3 0 148.943 0.125 0.000 0.000 0.236
CL1 C2 #4 C1 #3 C1_ 12 22 22 37 0 -0.018 0.236 0.000 0.000 0.236
CL1 C2 #4 C3 #5 C1 12 22 22 22 0 112.756 0.228 0.000 0.000 0.236
CL1 C2 #4 C3 #5 H31 12 22 22 5 0 3.296 0.234 0.000 0.000 0.236
CL1 C2 #4 C3 #5 H32 12 22 22 5 0 -139.423 0.180 0.000 0.000 0.236
CL2 C2 #4 C1 #3 C3 12 22 22 22 0 105.189 0.202 0.000 0.000 0.236
CL2 C2 #4 C1 #3 C4 12 22 22 3 0 -1.123 0.236 0.000 0.000 0.236
CL2 C2 #4 C1 #3 C1_ 12 22 22 37 0 -150.085 0.117 0.000 0.000 0.236
CL2 C2 #4 C3 #5 C1 12 22 22 22 0 -112.080 0.226 0.000 0.000 0.236
CL2 C2 #4 C3 #5 H31 12 22 22 5 0 138.459 0.185 0.000 0.000 0.236
CL2 C2 #4 C3 #5 H32 12 22 22 5 0 -4.259 0.233 0.000 0.000 0.236
C1 C2 #4 C3 #5 H31 22 22 22 5 0 -109.461 0.218 0.000 0.000 0.236
C1 C2 #4 C3 #5 H32 22 22 22 5 0 107.821 0.213 0.000 0.000 0.236
C1 C4 #6 O2 #16 H2 22 3 6 24 0 -179.389 0.001 0.000 5.500 0.000
C1 C1_ #7 C2_ #8 C3_ 22 37 37 37 0 179.201 0.001 0.000 7.000 0.000
C1 C1_ #7 C2_ #8 H2_ 22 37 37 5 0 -0.709 0.001 0.000 7.000 0.000
C1 C1_ #7 C6_ #12 C5_ 22 37 37 37 0 -179.131 0.002 0.000 7.000 0.000
C1 C1_ #7 C6_ #12 H6_ 22 37 37 5 0 0.507 0.001 0.000 7.000 0.000
C2 C1 #3 C3 #5 H31 22 22 22 5 0 107.600 0.212 0.000 0.000 0.236
C2 C1 #3 C3 #5 H32 22 22 22 5 0 -108.884 0.217 0.000 0.000 0.236
C2 C1 #3 C4 #6 O1 22 22 3 7 0 105.242 0.716 0.000 0.400 0.400
C2 C1 #3 C4 #6 O2 22 22 3 6 0 -75.525 0.000 0.000 0.000 0.000
C2 C1 #3 C1_ #7 C2_ 22 22 37 37 0 64.747 0.000 0.000 0.000 0.000
C2 C1 #3 C1_ #7 C6_ 22 22 37 37 0 -117.577 0.000 0.000 0.000 0.000
C2 C3 #5 C1 #3 C4 22 22 22 3 0 107.092 0.210 0.000 0.000 0.236
C2 C3 #5 C1 #3 C1_ 22 22 22 37 0 -111.595 0.225 0.000 0.000 0.236
C3 C1 #3 C4 #6 O1 22 22 3 7 0 38.473 0.269 0.000 0.400 0.400
C3 C1 #3 C4 #6 O2 22 22 3 6 0 -142.294 0.000 0.000 0.000 0.000
C3 C1 #3 C1_ #7 C2_ 22 22 37 37 0 132.783 0.000 0.000 0.000 0.000
C3 C1 #3 C1_ #7 C6_ 22 22 37 37 0 -49.541 0.000 0.000 0.000 0.000
C3 C2 #4 C1 #3 C4 22 22 22 3 0 -106.312 0.207 0.000 0.000 0.236
C3 C2 #4 C1 #3 C1_ 22 22 22 37 0 104.727 0.200 0.000 0.000 0.236
C4 C1 #3 C3 #5 H31 3 22 22 5 0 -145.307 0.147 0.000 0.000 0.236
C4 C1 #3 C3 #5 H32 3 22 22 5 0 -1.792 0.235 0.000 0.000 0.236
C4 C1 #3 C1_ #7 C2_ 3 22 37 37 0 -85.018 0.000 0.000 0.000 0.000
C4 C1 #3 C1_ #7 C6_ 3 22 37 37 0 92.657 0.000 0.000 0.000 0.000
C1_ C1 #3 C3 #5 H31 37 22 22 5 0 -3.995 0.233 0.000 0.000 0.236
C1_ C1 #3 C3 #5 H32 37 22 22 5 0 139.521 0.180 0.000 0.000 0.236
C1_ C1 #3 C4 #6 O1 37 22 3 7 0 -103.793 0.709 0.000 0.400 0.400
C1_ C1 #3 C4 #6 O2 37 22 3 6 0 75.440 0.000 0.000 0.000 0.000
C1_ C2_ #8 C3_ #9 C4_ 37 37 37 37 0 -0.593 0.001 0.000 7.000 0.000
C1_ C2_ #8 C3_ #9 H3_ 37 37 37 5 0 179.600 0.000 0.000 7.000 0.000
C1_ C6_ #12 C5_ #11 C4_ 37 37 37 37 0 0.468 0.000 0.000 7.000 0.000
C1_ C6_ #12 C5_ #11 H5_ 37 37 37 5 0 -179.729 0.000 0.000 7.000 0.000
C2_ C1_ #7 C6_ #12 C5_ 37 37 37 37 0 -1.354 0.004 0.000 7.000 0.000
C2_ C1_ #7 C6_ #12 H6_ 37 37 37 5 0 178.283 0.006 0.000 7.000 0.000
C2_ C3_ #9 C4_ #10 C5_ 37 37 37 37 0 -0.354 0.000 0.000 7.000 0.000
C2_ C3_ #9 C4_ #10 O4_ 37 37 37 6 0 -179.978 0.000 0.000 7.000 0.000
C3_ C2_ #8 C1_ #7 C6_ 37 37 37 37 0 1.422 0.004 0.000 7.000 0.000
C3_ C4_ #10 C5_ #11 C6_ 37 37 37 37 0 0.416 0.000 0.000 7.000 0.000
C3_ C4_ #10 C5_ #11 H5_ 37 37 37 5 0 -179.387 0.001 0.000 7.000 0.000
C3_ C4_ #10 O4_ #17 C7_ 37 37 6 1 0 -1.563 0.003 0.000 4.382 0.000
C4_ C3_ #9 C2_ #8 H2_ 37 37 37 5 0 179.317 0.001 0.000 7.000 0.000
C4_ C5_ #11 C6_ #12 H6_ 37 37 37 5 0 -179.175 0.001 0.000 7.000 0.000
C4_ O4_ #17 C7_ #13 C8_ 37 6 1 1 0 -179.134 0.000 0.000 0.000 0.200
C4_ O4_ #17 C7_ #13 H71 37 6 1 5 0 -60.054 0.000 0.000 0.000 0.106
C4_ O4_ #17 C7_ #13 H72 37 6 1 5 0 61.826 0.000 0.000 0.000 0.106
C5_ C4_ #10 C3_ #9 H3_ 37 37 37 5 0 179.445 0.001 0.000 7.000 0.000
C5_ C4_ #10 O4_ #17 C7_ 37 37 6 1 0 178.799 0.002 0.000 4.382 0.000
C6_ C1_ #7 C2_ #8 H2_ 37 37 37 5 0 -178.488 0.005 0.000 7.000 0.000
C6_ C5_ #11 C4_ #10 O4_ 37 37 37 6 0 -179.918 0.000 0.000 7.000 0.000
O1 C4 #6 O2 #16 H2 7 3 6 24 0 -0.136 1.604 1.662 6.152 -0.058
O4_ C4_ #10 C3_ #9 H3_ 6 37 37 5 0 -0.180 0.000 0.000 7.000 0.000
O4_ C4_ #10 C5_ #11 H5_ 6 37 37 5 0 0.279 0.000 0.000 7.000 0.000
O4_ C7_ #13 C8_ #14 H81 6 1 1 5 0 -179.979 0.000 -0.654 1.072 0.279
O4_ C7_ #13 C8_ #14 H82 6 1 1 5 0 59.159 0.296 -0.654 1.072 0.279
O4_ C7_ #13 C8_ #14 H83 6 1 1 5 0 -59.112 0.295 -0.654 1.072 0.279
H2_ C2_ #8 C3_ #9 H3_ 5 37 37 5 0 -0.489 0.001 0.000 7.000 0.000
H5_ C5_ #11 C6_ #12 H6_ 5 37 37 5 0 0.628 0.001 0.000 7.000 0.000
H71 C7_ #13 C8_ #14 H81 5 1 1 5 0 60.120 -0.829 0.284 -1.386 0.314
H71 C7_ #13 C8_ #14 H82 5 1 1 5 0 -60.742 -0.843 0.284 -1.386 0.314
H71 C7_ #13 C8_ #14 H83 5 1 1 5 0 -179.013 0.000 0.284 -1.386 0.314
H72 C7_ #13 C8_ #14 H81 5 1 1 5 0 -60.155 -0.830 0.284 -1.386 0.314
H72 C7_ #13 C8_ #14 H82 5 1 1 5 0 178.983 0.000 0.284 -1.386 0.314
H72 C7_ #13 C8_ #14 H83 5 1 1 5 0 60.712 -0.843 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.4801
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-20.669 24.150 56.159 -32.008 -45.368 0.549
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #6 CL1 #1 4.152 -0.132 0.095 -0.227 -9.700 4.038 0.136
C4 #6 CL2 #2 3.120 1.408 2.861 -1.453 -12.859 4.038 0.136
C1_ #7 CL1 #1 3.240 1.171 2.512 -1.342 0.551 4.142 0.136
C1_ #7 CL2 #2 4.226 -0.134 0.106 -0.239 0.424 4.142 0.136
C2_ #8 CL1 #1 3.426 0.428 1.366 -0.938 3.258 4.142 0.136
C2_ #8 CL2 #2 4.744 -0.089 0.023 -0.112 2.362 4.142 0.136
C2_ #8 C2 #4 3.337 0.285 0.791 -0.506 -5.015 4.095 0.067
C2_ #8 C3 #5 3.780 -0.043 0.183 -0.226 1.951 4.095 0.067
C2_ #8 C4 #6 3.363 0.244 0.726 -0.482 -7.882 4.095 0.067
C3_ #9 CL1 #1 4.476 -0.114 0.050 -0.164 2.501 4.142 0.136
C3_ #9 C1 #3 3.860 -0.056 0.141 -0.197 -0.306 4.095 0.067
C3_ #9 C2 #4 4.659 -0.045 0.012 -0.057 -4.809 4.095 0.067
C3_ #9 C4 #6 4.618 -0.047 0.014 -0.061 -7.683 4.095 0.067
C4_ #10 C1 #3 4.373 -0.058 0.029 -0.087 0.198 4.095 0.067
C4_ #10 C1_ #7 2.842 3.355 5.020 -1.665 -0.227 4.193 0.068
C5_ #11 C1 #3 3.854 -0.055 0.144 -0.199 -0.306 4.095 0.067
C5_ #11 C3 #5 4.497 -0.053 0.020 -0.072 2.191 4.095 0.067
C5_ #11 C4 #6 4.659 -0.045 0.012 -0.057 -7.616 4.095 0.067
C5_ #11 C2_ #8 2.771 4.306 6.263 -1.957 1.987 4.193 0.068
C6_ #12 CL1 #1 4.226 -0.134 0.105 -0.239 2.648 4.142 0.136
C6_ #12 C2 #4 3.731 -0.031 0.214 -0.246 -4.492 4.095 0.067
C6_ #12 C3 #5 3.154 0.722 1.448 -0.727 2.332 4.095 0.067
C6_ #12 C4 #6 3.426 0.160 0.587 -0.427 -7.737 4.095 0.067
C6_ #12 C3_ #9 2.783 4.128 6.031 -1.903 1.978 4.193 0.068
C7_ #13 C2_ #8 4.242 -0.063 0.040 -0.102 -3.249 4.075 0.067
C7_ #13 C3_ #9 2.843 2.441 3.802 -1.361 -3.616 4.075 0.067
C7_ #13 C5_ #11 3.632 -0.003 0.278 -0.282 -2.841 4.075 0.067
C8_ #14 C3_ #9 4.339 -0.059 0.030 -0.088 0.000 4.075 0.067
C8_ #14 C4_ #10 3.663 -0.015 0.252 -0.267 0.000 4.075 0.067
C8_ #14 C5_ #11 4.698 -0.042 0.010 -0.052 0.000 4.075 0.067
O1 #15 CL2 #2 3.795 -0.128 0.152 -0.280 11.190 3.845 0.128
O1 #15 C2 #4 3.442 -0.031 0.209 -0.240 -18.480 3.776 0.066
O1 #15 C3 #5 2.991 0.461 1.056 -0.595 9.336 3.776 0.066
O1 #15 C1_ #7 3.396 0.045 0.353 -0.308 1.318 3.916 0.061
O1 #15 C2_ #8 4.399 -0.043 0.013 -0.057 6.381 3.916 0.061
O1 #15 C6_ #12 3.908 -0.061 0.062 -0.123 7.174 3.916 0.061
O2 #16 CL1 #1 4.508 -0.078 0.018 -0.096 10.763 3.866 0.132
O2 #16 CL2 #2 3.351 0.099 0.768 -0.669 14.426 3.866 0.132
O2 #16 C2 #4 3.163 0.181 0.623 -0.442 -22.905 3.799 0.067
O2 #16 C3 #5 3.672 -0.064 0.103 -0.168 8.698 3.799 0.067
O2 #16 C1_ #7 3.119 0.437 1.004 -0.567 1.635 3.936 0.063
O2 #16 C2_ #8 3.393 0.060 0.389 -0.329 9.403 3.936 0.063
O2 #16 C6_ #12 4.225 -0.054 0.025 -0.079 7.573 3.936 0.063
O4_ #17 C1_ #7 4.204 -0.055 0.027 -0.081 0.906 3.936 0.063
O4_ #17 C2_ #8 3.712 -0.053 0.131 -0.184 3.599 3.936 0.063
O4_ #17 C6_ #12 3.627 -0.039 0.174 -0.213 3.683 3.936 0.063
H2 #18 C1 #3 3.185 -0.031 0.051 -0.082 1.232 3.299 0.033
H2 #18 O1 #15 2.236 -0.010 0.058 -0.068 -31.056 2.443 0.019
H31 #19 CL1 #1 2.861 0.565 1.134 -0.570 -1.945 3.713 0.053
H31 #19 CL2 #2 3.674 -0.052 0.060 -0.112 -1.520 3.713 0.053
H31 #19 C4 #6 3.492 -0.026 0.045 -0.071 5.063 3.633 0.027
H31 #19 C1_ #7 2.788 0.495 0.855 -0.360 -0.281 3.793 0.025
H31 #19 C2_ #8 3.963 -0.023 0.014 -0.037 -1.241 3.793 0.025
H31 #19 C6_ #12 2.956 0.223 0.470 -0.247 -1.657 3.793 0.025
H32 #20 CL1 #1 3.682 -0.053 0.058 -0.111 -1.517 3.713 0.053
H32 #20 CL2 #2 2.878 0.516 1.063 -0.547 -1.933 3.713 0.053
H32 #20 C4 #6 2.739 0.398 0.740 -0.342 6.428 3.633 0.027
H32 #20 C1_ #7 3.501 -0.016 0.067 -0.083 -0.224 3.793 0.025
H32 #20 C6_ #12 3.919 -0.024 0.016 -0.040 -1.255 3.793 0.025
H32 #20 O1 #15 2.745 0.086 0.317 -0.230 -6.773 3.280 0.036
H2_ #21 CL1 #1 3.234 0.031 0.289 -0.258 -3.448 3.713 0.053
H2_ #21 C1 #3 2.767 0.347 0.667 -0.320 0.424 3.633 0.027
H2_ #21 C2 #4 3.209 0.005 0.128 -0.123 6.948 3.633 0.027
H2_ #21 C4 #6 3.399 -0.021 0.064 -0.085 10.399 3.633 0.027
H2_ #21 C4_ #10 3.396 -0.004 0.097 -0.101 0.894 3.793 0.025
H2_ #21 C5_ #11 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025
H2_ #21 C6_ #12 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H2_ #21 O2 #16 3.075 -0.023 0.094 -0.117 -10.360 3.325 0.035
H3_ #22 C1_ #7 3.415 -0.007 0.091 -0.097 -0.345 3.793 0.025
H3_ #22 C5_ #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H3_ #22 C6_ #12 3.867 -0.024 0.019 -0.043 -1.908 3.793 0.025
H3_ #22 C7_ #13 2.583 0.751 1.231 -0.479 5.297 3.599 0.028
H3_ #22 O4_ #17 2.779 0.086 0.313 -0.226 -4.787 3.325 0.035
H3_ #22 H2_ #21 2.430 0.085 0.244 -0.159 2.260 2.970 0.022
H5_ #23 C1_ #7 3.423 -0.007 0.088 -0.096 -0.344 3.793 0.025
H5_ #23 C2_ #8 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025
H5_ #23 C3_ #9 3.387 -0.002 0.101 -0.103 -1.631 3.793 0.025
H5_ #23 O4_ #17 2.522 0.472 0.895 -0.423 -5.265 3.325 0.035
H6_ #24 C1 #3 2.775 0.333 0.648 -0.314 0.423 3.633 0.027
H6_ #24 C2 #4 3.921 -0.023 0.010 -0.033 5.702 3.633 0.027
H6_ #24 C3 #5 2.941 0.132 0.349 -0.216 -3.331 3.633 0.027
H6_ #24 C4 #6 3.518 -0.026 0.041 -0.068 10.051 3.633 0.027
H6_ #24 C2_ #8 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H6_ #24 C3_ #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H6_ #24 C4_ #10 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025
H6_ #24 H31 #19 2.651 -0.002 0.089 -0.090 1.844 2.970 0.022
H6_ #24 H5_ #23 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H71 #25 C3_ #9 2.810 0.448 0.790 -0.342 0.000 3.793 0.025
H71 #25 C4_ #10 2.682 0.779 1.240 -0.461 0.000 3.793 0.025
H71 #25 C5_ #11 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025
H71 #25 H3_ #22 2.370 0.134 0.320 -0.187 0.000 2.970 0.022
H72 #26 C3_ #9 2.814 0.440 0.779 -0.339 0.000 3.793 0.025
H72 #26 C4_ #10 2.693 0.742 1.191 -0.449 0.000 3.793 0.025
H72 #26 C5_ #11 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025
H72 #26 H3_ #22 2.353 0.150 0.346 -0.195 0.000 2.970 0.022
H81 #27 O4_ #17 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035
H81 #27 H71 #25 2.489 0.049 0.185 -0.136 0.000 2.970 0.022
H81 #27 H72 #26 2.489 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #28 C4_ #10 3.934 -0.023 0.015 -0.039 0.000 3.793 0.025
H82 #28 O4_ #17 2.638 0.241 0.558 -0.317 0.000 3.325 0.035
H82 #28 H71 #25 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #28 H72 #26 3.060 -0.021 0.015 -0.036 0.000 2.970 0.022
H83 #29 C4_ #10 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025
H83 #29 O4_ #17 2.638 0.242 0.559 -0.317 0.000 3.325 0.035
H83 #29 H71 #25 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H83 #29 H72 #26 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-AMINO-4-METHYLTHIO-6-OXO-6H-1,3-OXAZINE-5-CARBONITRILE 981051411
New Structure Name/Conformational Index: DOWDEY
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=O C1 #2 C=N N1 #3 N=C C2 #4 C=C
C3 #5 C=C C4 #6 COO N2 #7 NC=N S1 #8 S
C5 #9 CR C6 #10 CSP N3 #11 NSP O2 #12 O=CO
H1 #13 HNCN H2 #14 HNCN H3 #15 HC H4 #16 HC
H5 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C1 #2 3 N1 #3 9 C2 #4 2
C3 #5 2 C4 #6 3 N2 #7 40 S1 #8 15
C5 #9 1 C6 #10 4 N3 #11 42 O2 #12 7
H1 #13 28 H2 #14 28 H3 #15 5 H4 #16 5
H5 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 S1 #8 0.000
C5 #9 0.000 C6 #10 0.000 N3 #11 0.000 O2 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.300 C1 #2 0.650 N1 #3 -0.621 C2 #4 0.272
C3 #5 0.079 C4 #6 0.706 N2 #7 -0.850 S1 #8 -0.331
C5 #9 0.230 C6 #10 0.492 N3 #11 -0.557 O2 #12 -0.570
H1 #13 0.400 H2 #14 0.400 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -104.77711
Bond Stretching 1.07480
Angle Bending 12.25352
Out-of-Plane Bending -0.65792
Stretch-Bend -0.78884
Bond Torsion
Rotatable Bonds 3.34008
Ring Bonds -0.13380
Total Torsion 3.20627
Nonbonded
vdW Repulsion 30.92783
vdW Attraction -15.41996
Net vdW 15.50787
Electrostatic -135.37282
RMS gradient = 3.43E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 6 3 0 1.341 1.355 -0.014 0.082 5.801
O1 #1 C4 #6 6 3 0 1.350 1.355 -0.005 0.009 5.801
C1 #2 N1 #3 3 9 0 1.286 1.290 -0.004 0.011 10.077
C1 #2 N2 #7 3 40 0 1.353 1.370 -0.017 0.128 6.110
N1 #3 C2 #4 9 2 1 1.371 1.360 0.011 0.052 6.385
C2 #4 C3 #5 2 2 0 1.344 1.333 0.011 0.078 9.505
C2 #4 S1 #8 2 15 0 1.770 1.720 0.050 0.643 3.896
C3 #5 C4 #6 2 3 1 1.463 1.468 -0.005 0.008 4.565
C3 #5 C6 #10 2 4 1 1.420 1.415 0.005 0.010 5.657
C4 #6 O2 #12 3 7 0 1.227 1.222 0.005 0.027 12.950
N2 #7 H1 #13 40 28 0 1.013 1.018 -0.005 0.011 6.576
N2 #7 H2 #14 40 28 0 1.013 1.018 -0.005 0.013 6.576
S1 #8 C5 #9 15 1 0 1.807 1.805 0.002 0.001 2.893
C5 #9 H3 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H4 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H5 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #10 N3 #11 4 42 0 1.161 1.160 0.001 0.002 16.582
TOTAL BOND STRAIN ENERGY = 1.0748
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 3 0 118.512 110.067 8.445 2.141 1.455
O1 C1 #2 N1 6 3 9 0 125.753 119.478 6.275 1.052 1.275
O1 C1 #2 N2 6 3 40 0 111.696 113.565 -1.869 0.106 1.371
N1 C1 #2 N2 9 3 40 0 122.546 128.078 -5.532 0.588 0.844
C1 N1 #3 C2 3 9 2 1 118.149 109.856 8.293 1.764 1.242
N1 C2 #4 C3 9 2 2 1 121.995 123.536 -1.541 0.051 0.960
N1 C2 #4 S1 9 2 15 1 118.924 127.574 -8.650 1.592 0.915
C3 C2 #4 S1 2 2 15 0 119.080 121.553 -2.473 0.127 0.931
C2 C3 #5 C4 2 2 3 1 117.139 111.297 5.842 0.391 0.545
C2 C3 #5 C6 2 2 4 1 125.116 121.053 4.063 0.317 0.902
C4 C3 #5 C6 3 2 4 2 117.745 119.739 -1.994 0.078 0.878
O1 C4 #6 C3 6 3 2 1 118.443 106.510 11.933 2.667 0.932
O1 C4 #6 O2 6 3 7 0 120.096 124.425 -4.329 0.489 1.155
C3 C4 #6 O2 2 3 7 1 121.460 122.623 -1.163 0.028 0.936
C1 N2 #7 H1 3 40 28 0 114.472 114.808 -0.336 0.002 0.700
C1 N2 #7 H2 3 40 28 0 115.912 114.808 1.104 0.019 0.700
H1 N2 #7 H2 28 40 28 0 114.778 109.160 5.618 0.372 0.560
C2 S1 #8 C5 2 15 1 0 101.662 97.853 3.809 0.409 1.321
S1 C5 #9 H3 15 1 5 0 108.990 109.609 -0.619 0.005 0.576
S1 C5 #9 H4 15 1 5 0 110.819 109.609 1.210 0.018 0.576
S1 C5 #9 H5 15 1 5 0 110.847 109.609 1.238 0.019 0.576
H3 C5 #9 H4 5 1 5 0 108.231 108.836 -0.605 0.004 0.516
H3 C5 #9 H5 5 1 5 0 108.181 108.836 -0.655 0.005 0.516
H4 C5 #9 H5 5 1 5 0 109.692 108.836 0.856 0.008 0.516
C3 C6 #10 N3 2 4 42 1 179.608 180.000 -0.392 0.002 0.474
TOTAL ANGLE STRAIN ENERGY = 12.2535
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 3 0 118.512 8.445 -0.014 -0.088 0.300
C4 O1 #1 C1 3 6 3 0 118.512 8.445 -0.005 -0.030 0.300
O1 C1 #2 N1 6 3 9 0 125.753 6.275 -0.014 -0.065 0.300
N1 C1 #2 O1 9 3 6 0 125.753 6.275 -0.004 -0.018 0.300
O1 C1 #2 N2 6 3 40 0 111.696 -1.869 -0.014 0.019 0.300
N2 C1 #2 O1 40 3 6 0 111.696 -1.869 -0.017 0.024 0.300
N1 C1 #2 N2 9 3 40 0 122.546 -5.532 -0.004 0.036 0.680
N2 C1 #2 N1 40 3 9 0 122.546 -5.532 -0.017 0.061 0.260
C1 N1 #3 C2 3 9 2 1 118.149 8.293 -0.004 -0.024 0.300
C2 N1 #3 C1 2 9 3 1 118.149 8.293 0.011 0.067 0.300
N1 C2 #4 C3 9 2 2 2 121.995 -1.541 0.011 -0.012 0.300
C3 C2 #4 N1 2 2 9 2 121.995 -1.541 0.011 -0.013 0.300
N1 C2 #4 S1 9 2 15 1 118.924 -8.650 0.011 -0.070 0.300
S1 C2 #4 N1 15 2 9 1 118.924 -8.650 0.050 -0.547 0.500
C3 C2 #4 S1 2 2 15 0 119.080 -2.473 0.011 -0.020 0.300
S1 C2 #4 C3 15 2 2 0 119.080 -2.473 0.050 -0.156 0.500
C2 C3 #5 C4 2 2 3 2 117.139 5.842 0.011 0.024 0.155
C4 C3 #5 C2 3 2 2 2 117.139 5.842 -0.005 -0.008 0.112
C2 C3 #5 C6 2 2 4 2 125.116 4.063 0.011 0.033 0.300
C6 C3 #5 C2 4 2 2 2 125.116 4.063 0.005 0.016 0.300
C4 C3 #5 C6 3 2 4 3 117.745 -1.994 -0.005 0.007 0.300
C6 C3 #5 C4 4 2 3 3 117.745 -1.994 0.005 -0.008 0.300
O1 C4 #6 C3 6 3 2 1 118.443 11.933 -0.005 -0.066 0.473
C3 C4 #6 O1 2 3 6 1 118.443 11.933 -0.005 -0.062 0.429
O1 C4 #6 O2 6 3 7 0 120.096 -4.329 -0.005 0.025 0.494
O2 C4 #6 O1 7 3 6 0 120.096 -4.329 0.005 -0.034 0.578
C3 C4 #6 O2 2 3 7 1 121.460 -1.163 -0.005 0.003 0.214
O2 C4 #6 C3 7 3 2 1 121.460 -1.163 0.005 -0.013 0.794
C1 N2 #7 H1 3 40 28 0 114.472 -0.336 -0.017 0.003 0.228
H1 N2 #7 C1 28 40 3 0 114.472 -0.336 -0.005 0.000 0.104
C1 N2 #7 H2 3 40 28 0 115.912 1.104 -0.017 -0.011 0.228
H2 N2 #7 C1 28 40 3 0 115.912 1.104 -0.005 -0.002 0.104
H1 N2 #7 H2 28 40 28 0 114.778 5.618 -0.005 -0.006 0.094
H2 N2 #7 H1 28 40 28 0 114.778 5.618 -0.005 -0.007 0.094
C2 S1 #8 C5 2 15 1 0 101.662 3.809 0.050 0.144 0.300
C5 S1 #8 C2 1 15 2 0 101.662 3.809 0.002 0.006 0.300
S1 C5 #9 H3 15 1 5 0 108.990 -0.619 0.002 -0.001 0.255
H3 C5 #9 S1 5 1 15 0 108.990 -0.619 0.001 0.000 0.018
S1 C5 #9 H4 15 1 5 0 110.819 1.210 0.002 0.002 0.255
H4 C5 #9 S1 5 1 15 0 110.819 1.210 0.001 0.000 0.018
S1 C5 #9 H5 15 1 5 0 110.847 1.238 0.002 0.002 0.255
H5 C5 #9 S1 5 1 15 0 110.847 1.238 0.001 0.000 0.018
H3 C5 #9 H4 5 1 5 0 108.231 -0.605 0.001 0.000 0.115
H4 C5 #9 H3 5 1 5 0 108.231 -0.605 0.001 0.000 0.115
H3 C5 #9 H5 5 1 5 0 108.181 -0.655 0.001 0.000 0.115
H5 C5 #9 H3 5 1 5 0 108.181 -0.655 0.001 0.000 0.115
H4 C5 #9 H5 5 1 5 0 109.692 0.856 0.001 0.000 0.115
H5 C5 #9 H4 5 1 5 0 109.692 0.856 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7888
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 N2 #7 6 3 9 40 0.686 0.001 0.130
O1 C1 N2 N1 #3 6 3 40 9 -0.599 0.001 0.130
N1 C1 N2 O1 #1 9 3 40 6 0.660 0.001 0.130
N1 C2 C3 S1 #8 9 2 2 15 0.298 0.000 0.020
N1 C2 S1 C3 #5 9 2 15 2 -0.288 0.000 0.020
C3 C2 S1 N1 #3 2 2 15 9 0.289 0.000 0.020
C2 C3 C4 C6 #10 2 2 3 4 0.146 0.000 0.020
C2 C3 C6 C4 #6 2 2 4 3 -0.159 0.000 0.020
C4 C3 C6 C2 #4 3 2 4 2 0.147 0.000 0.020
O1 C4 C3 O2 #12 6 3 2 7 -0.287 0.000 0.127
O1 C4 O2 C3 #5 6 3 7 2 0.292 0.000 0.127
C3 C4 O2 O1 #1 2 3 7 6 -0.296 0.000 0.127
C1 N2 H1 H2 #14 3 40 28 28 37.719 -0.218 -0.007
C1 N2 H2 H1 #13 3 40 28 28 -38.247 -0.224 -0.007
H1 N2 H2 C1 #2 28 40 28 3 37.827 -0.220 -0.007
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6579
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 N1 #3 C2 6 3 9 2 0 1.092 0.006 0.000 16.000 0.000
O1 C1 #2 N2 #7 H1 6 3 40 28 0 160.633 0.429 0.000 3.900 0.000
O1 C1 #2 N2 #7 H2 6 3 40 28 0 23.490 0.620 0.000 3.900 0.000
O1 C4 #6 C3 #5 C2 6 3 2 2 1 0.292 -0.143 -0.143 1.466 0.000
O1 C4 #6 C3 #5 C6 6 3 2 4 1 -179.873 0.000 0.000 2.500 0.000
C1 O1 #1 C4 #6 C3 3 6 3 2 2 0.134 0.000 0.000 5.500 0.000
C1 O1 #1 C4 #6 O2 3 6 3 7 0 179.802 0.000 0.700 6.500 -0.400
C1 N1 #3 C2 #4 C3 3 9 2 2 1 -0.575 0.000 0.000 1.800 0.000
C1 N1 #3 C2 #4 S1 3 9 2 15 1 179.765 0.000 0.000 1.800 0.000
N1 C1 #2 O1 #1 C4 9 3 6 3 0 -0.875 0.001 0.000 5.500 0.000
N1 C1 #2 N2 #7 H1 9 3 40 28 0 -18.656 1.579 1.496 4.369 -0.417
N1 C1 #2 N2 #7 H2 9 3 40 28 0 -155.800 0.654 1.496 4.369 -0.417
N1 C2 #4 C3 #5 C4 9 2 2 3 0 -0.079 0.000 0.000 12.000 0.000
N1 C2 #4 C3 #5 C6 9 2 2 4 0 -179.901 0.000 0.000 12.000 0.000
N1 C2 #4 S1 #8 C5 9 2 15 1 2 -8.213 0.029 0.000 1.423 0.000
C2 N1 #3 C1 #2 N2 2 9 3 40 0 -179.721 0.000 0.000 16.000 0.000
C2 C3 #5 C4 #6 O2 2 2 3 7 1 -179.371 0.000 0.362 1.978 0.000
C2 S1 #8 C5 #9 H3 2 15 1 5 0 -178.134 0.001 0.000 0.000 0.400
C2 S1 #8 C5 #9 H4 2 15 1 5 0 -59.134 0.000 0.000 0.000 0.400
C2 S1 #8 C5 #9 H5 2 15 1 5 0 62.909 0.002 0.000 0.000 0.400
C3 C2 #4 S1 #8 C5 2 2 15 1 0 172.117 0.027 0.000 1.423 0.000
C4 O1 #1 C1 #2 N2 3 6 3 40 0 179.864 0.000 0.000 5.500 0.000
C4 C3 #5 C2 #4 S1 3 2 2 15 0 179.580 0.001 0.000 12.000 0.000
S1 C2 #4 C3 #5 C6 15 2 2 4 0 -0.241 0.000 0.000 12.000 0.000
C6 C3 #5 C4 #6 O2 4 2 3 7 1 0.464 0.000 0.000 2.500 0.000
TOTAL TORSION STRAIN ENERGY = 3.2063
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-116.525 15.508 30.928 -15.420 -135.373 3.340
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #1 2.719 2.548 3.911 -1.363 -7.339 3.936 0.063
C3 #5 C1 #2 2.690 4.499 6.505 -2.007 4.692 4.095 0.067
C4 #6 N1 #3 2.741 2.283 3.611 -1.328 -39.100 3.892 0.069
N2 #7 C2 #4 3.550 0.029 0.352 -0.323 -15.996 4.055 0.068
N2 #7 C3 #5 4.040 -0.068 0.071 -0.139 -5.480 4.055 0.068
N2 #7 C4 #6 3.486 0.008 0.316 -0.308 -42.242 3.938 0.070
S1 #8 O1 #1 4.489 -0.089 0.031 -0.120 7.265 4.057 0.117
S1 #8 C1 #2 3.903 -0.093 0.324 -0.417 -13.556 4.198 0.129
S1 #8 C4 #6 4.045 -0.123 0.207 -0.330 -14.204 4.198 0.129
S1 #8 N2 #7 5.027 -0.064 0.011 -0.075 18.404 4.162 0.130
C5 #9 C1 #2 4.132 -0.063 0.039 -0.103 11.872 3.961 0.068
C5 #9 N1 #3 2.864 1.271 2.239 -0.968 -12.209 3.867 0.069
C5 #9 C3 #5 4.050 -0.067 0.072 -0.138 1.109 4.075 0.067
C6 #10 O1 #1 3.692 -0.054 0.131 -0.185 -9.825 3.909 0.064
C6 #10 C1 #2 4.108 -0.067 0.060 -0.127 25.543 4.073 0.067
C6 #10 N1 #3 3.706 -0.047 0.170 -0.217 -20.262 3.991 0.067
C6 #10 S1 #8 3.046 3.807 6.166 -2.358 -13.105 4.268 0.133
N3 #11 C2 #4 3.527 0.043 0.379 -0.337 -10.550 4.055 0.068
N3 #11 C4 #6 3.513 -0.005 0.289 -0.293 -27.477 3.938 0.070
N3 #11 S1 #8 3.726 -0.019 0.516 -0.535 16.216 4.162 0.130
O2 #12 C1 #2 3.437 -0.029 0.213 -0.243 -26.465 3.776 0.066
O2 #12 N1 #3 3.968 -0.059 0.025 -0.084 29.253 3.655 0.072
O2 #12 C2 #4 3.523 -0.015 0.228 -0.243 -10.807 3.916 0.061
O2 #12 C6 #10 2.773 1.783 2.883 -1.100 -24.748 3.889 0.062
O2 #12 N3 #11 3.535 -0.062 0.132 -0.194 29.415 3.717 0.070
H1 #13 N1 #3 2.491 -0.017 0.025 -0.042 -24.343 2.561 0.018
H2 #14 O1 #1 2.356 -0.017 0.034 -0.051 -12.420 2.469 0.019
H3 #15 C2 #4 3.743 -0.024 0.029 -0.054 0.000 3.793 0.025
H4 #16 N1 #3 2.798 0.177 0.439 -0.261 0.000 3.489 0.031
H4 #16 C2 #4 2.959 0.220 0.466 -0.246 0.000 3.793 0.025
H5 #17 N1 #3 2.743 0.246 0.542 -0.296 0.000 3.489 0.031
H5 #17 C2 #4 2.993 0.183 0.412 -0.228 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
L-ALANOSINE (AT 138 DEG.K, ANTIVIRAL, ANTIMICROBIAL, ANTIBI 981051411
New Structure Name/Conformational Index: DOXXAP
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CO2M C2 #2 CR C3 #3 CR N1 #4 NR+
N2 #5 N2OX N3 #6 N=N O1 #7 O2CM O2 #8 O2CM
O3 #9 OXN O4 #10 -O- H1 #11 HC H2 #12 HC
H3 #13 HC H4 #14 HNR+ H5 #15 HNR+ H6 #16 HNR+
H7 #17 HO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 41 C2 #2 1 C3 #3 1 N1 #4 34
N2 #5 67 N3 #6 9 O1 #7 32 O2 #8 32
O3 #9 32 O4 #10 6 H1 #11 5 H2 #12 5
H3 #13 5 H4 #14 36 H5 #15 36 H6 #16 36
H7 #17 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 1.000
N2 #5 0.000 N3 #6 0.000 O1 #7 -0.500 O2 #8 -0.500
O3 #9 0.000 O4 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.906 C2 #2 0.397 C3 #3 0.099 N1 #4 -0.853
N2 #5 0.741 N3 #6 -0.270 O1 #7 -0.900 O2 #8 -0.900
O3 #9 -0.633 O4 #10 -0.337 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.450 H5 #15 0.450 H6 #16 0.450
H7 #17 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -15.64479
Bond Stretching 1.45807
Angle Bending 4.87384
Out-of-Plane Bending 0.00427
Stretch-Bend 0.01082
Bond Torsion
Rotatable Bonds 2.57371
Ring Bonds 0.00000
Total Torsion 2.57371
Nonbonded
vdW Repulsion 33.12689
vdW Attraction -15.84550
Net vdW 17.28139
Electrostatic -41.84688
RMS gradient = 2.76E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 41 1 0 1.544 1.510 0.034 0.301 3.830
C1 #1 O1 #7 41 32 0 1.272 1.261 0.011 0.081 9.756
C1 #1 O2 #8 41 32 0 1.249 1.261 -0.012 0.104 9.756
C2 #2 C3 #3 1 1 0 1.521 1.508 0.013 0.052 4.258
C2 #2 N1 #4 1 34 0 1.521 1.480 0.041 0.430 3.844
C2 #2 H1 #11 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #3 N2 #5 1 67 0 1.469 1.459 0.010 0.030 4.188
C3 #3 H2 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #3 H3 #13 1 5 0 1.096 1.093 0.003 0.004 4.766
N1 #4 H4 #14 34 36 0 1.045 1.028 0.017 0.117 6.163
N1 #4 H5 #15 34 36 0 1.033 1.028 0.005 0.010 6.163
N1 #4 H6 #16 34 36 0 1.021 1.028 -0.007 0.019 6.163
N2 #5 N3 #6 67 9 0 1.275 1.258 0.017 0.137 6.752
N2 #5 O3 #9 67 32 0 1.284 1.269 0.015 0.130 7.926
N3 #6 O4 #10 9 6 0 1.406 1.395 0.011 0.036 4.491
O4 #10 H7 #17 6 21 0 0.974 0.972 0.002 0.003 7.794
TOTAL BOND STRAIN ENERGY = 1.4581
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 110.026 114.689 -4.663 0.595 1.209
C2 C1 #1 O2 1 41 32 0 116.884 114.689 2.195 0.126 1.209
O1 C1 #1 O2 32 41 32 0 133.090 130.600 2.490 0.158 1.181
C1 C2 #2 C3 41 1 1 0 103.836 98.422 5.414 0.204 0.330
C1 C2 #2 N1 41 1 34 0 109.533 112.238 -2.705 0.171 1.048
C1 C2 #2 H1 41 1 5 0 112.375 108.904 3.471 0.135 0.525
C3 C2 #2 N1 1 1 34 0 110.986 106.493 4.493 0.505 1.179
C3 C2 #2 H1 1 1 5 0 113.305 110.549 2.756 0.104 0.636
N1 C2 #2 H1 34 1 5 0 106.833 106.224 0.609 0.007 0.872
C2 C3 #3 N2 1 1 67 0 106.664 104.557 2.107 0.117 1.216
C2 C3 #3 H2 1 1 5 0 112.410 110.549 1.861 0.048 0.636
C2 C3 #3 H3 1 1 5 0 112.758 110.549 2.209 0.067 0.636
N2 C3 #3 H2 67 1 5 0 108.983 106.474 2.509 0.099 0.732
N2 C3 #3 H3 67 1 5 0 107.384 106.474 0.910 0.013 0.732
H2 C3 #3 H3 5 1 5 0 108.457 108.836 -0.379 0.002 0.516
C2 N1 #4 H4 1 34 36 0 102.794 111.206 -8.412 0.946 0.576
C2 N1 #4 H5 1 34 36 0 112.816 111.206 1.610 0.032 0.576
C2 N1 #4 H6 1 34 36 0 111.320 111.206 0.114 0.000 0.576
H4 N1 #4 H5 36 34 36 0 112.207 107.787 4.420 0.240 0.578
H4 N1 #4 H6 36 34 36 0 104.853 107.787 -2.934 0.111 0.578
H5 N1 #4 H6 36 34 36 0 112.197 107.787 4.410 0.239 0.578
C3 N2 #5 N3 1 67 9 0 115.795 115.581 0.214 0.001 1.178
C3 N2 #5 O3 1 67 32 0 117.114 119.589 -2.475 0.168 1.233
N3 N2 #5 O3 9 67 32 0 127.083 125.531 1.552 0.069 1.325
N2 N3 #6 O4 67 9 6 0 109.296 105.043 4.253 0.690 1.794
N3 O4 #10 H7 9 6 21 0 102.615 101.592 1.023 0.025 1.115
TOTAL ANGLE STRAIN ENERGY = 4.8738
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 110.026 -4.663 0.034 -0.201 0.503
O1 C1 #1 C2 32 41 1 0 110.026 -4.663 0.011 -0.120 0.943
C2 C1 #1 O2 1 41 32 0 116.884 2.195 0.034 0.095 0.503
O2 C1 #1 C2 32 41 1 0 116.884 2.195 -0.012 -0.062 0.943
O1 C1 #1 O2 32 41 32 0 133.090 2.490 0.011 0.044 0.652
O2 C1 #1 O1 32 41 32 0 133.090 2.490 -0.012 -0.049 0.652
C1 C2 #2 C3 41 1 1 0 103.836 5.414 0.034 0.024 0.051
C3 C2 #2 C1 1 1 41 0 103.836 5.414 0.013 0.022 0.122
C1 C2 #2 N1 41 1 34 0 109.533 -2.705 0.034 -0.070 0.300
N1 C2 #2 C1 34 1 41 0 109.533 -2.705 0.041 -0.084 0.300
C1 C2 #2 H1 41 1 5 0 112.375 3.471 0.034 0.035 0.118
H1 C2 #2 C1 5 1 41 0 112.375 3.471 0.001 0.001 0.093
C3 C2 #2 N1 1 1 34 0 110.986 4.493 0.013 0.035 0.236
N1 C2 #2 C3 34 1 1 0 110.986 4.493 0.041 0.202 0.436
C3 C2 #2 H1 1 1 5 0 113.305 2.756 0.013 0.021 0.227
H1 C2 #2 C3 5 1 1 0 113.305 2.756 0.001 0.001 0.070
N1 C2 #2 H1 34 1 5 0 106.833 0.609 0.041 0.021 0.342
H1 C2 #2 N1 5 1 34 0 106.833 0.609 0.001 0.000 -0.003
C2 C3 #3 N2 1 1 67 0 106.664 2.107 0.013 0.021 0.300
N2 C3 #3 C2 67 1 1 0 106.664 2.107 0.010 0.016 0.300
C2 C3 #3 H2 1 1 5 0 112.410 1.861 0.013 0.014 0.227
H2 C3 #3 C2 5 1 1 0 112.410 1.861 0.003 0.001 0.070
C2 C3 #3 H3 1 1 5 0 112.758 2.209 0.013 0.017 0.227
H3 C3 #3 C2 5 1 1 0 112.758 2.209 0.003 0.001 0.070
N2 C3 #3 H2 67 1 5 0 108.983 2.509 0.010 0.019 0.300
H2 C3 #3 N2 5 1 67 0 108.983 2.509 0.003 0.002 0.100
N2 C3 #3 H3 67 1 5 0 107.384 0.910 0.010 0.007 0.300
H3 C3 #3 N2 5 1 67 0 107.384 0.910 0.003 0.001 0.100
H2 C3 #3 H3 5 1 5 0 108.457 -0.379 0.003 0.000 0.115
H3 C3 #3 H2 5 1 5 0 108.457 -0.379 0.003 0.000 0.115
C2 N1 #4 H4 1 34 36 0 102.794 -8.412 0.041 -0.139 0.160
H4 N1 #4 C2 36 34 1 0 102.794 -8.412 0.017 0.003 -0.009
C2 N1 #4 H5 1 34 36 0 112.816 1.610 0.041 0.027 0.160
H5 N1 #4 C2 36 34 1 0 112.816 1.610 0.005 0.000 -0.009
C2 N1 #4 H6 1 34 36 0 111.320 0.114 0.041 0.002 0.160
H6 N1 #4 C2 36 34 1 0 111.320 0.114 -0.007 0.000 -0.009
H4 N1 #4 H5 36 34 36 0 112.207 4.420 0.017 0.016 0.087
H5 N1 #4 H4 36 34 36 0 112.207 4.420 0.005 0.005 0.087
H4 N1 #4 H6 36 34 36 0 104.853 -2.934 0.017 -0.011 0.087
H6 N1 #4 H4 36 34 36 0 104.853 -2.934 -0.007 0.004 0.087
H5 N1 #4 H6 36 34 36 0 112.197 4.410 0.005 0.005 0.087
H6 N1 #4 H5 36 34 36 0 112.197 4.410 -0.007 -0.006 0.087
C3 N2 #5 N3 1 67 9 0 115.795 0.214 0.010 0.002 0.300
N3 N2 #5 C3 9 67 1 0 115.795 0.214 0.017 0.003 0.300
C3 N2 #5 O3 1 67 32 0 117.114 -2.475 0.010 -0.019 0.300
O3 N2 #5 C3 32 67 1 0 117.114 -2.475 0.015 -0.029 0.300
N3 N2 #5 O3 9 67 32 0 127.083 1.552 0.017 0.020 0.300
O3 N2 #5 N3 32 67 9 0 127.083 1.552 0.015 0.018 0.300
N2 N3 #6 O4 67 9 6 0 109.296 4.253 0.017 0.055 0.300
O4 N3 #6 N2 6 9 67 0 109.296 4.253 0.011 0.034 0.300
N3 O4 #10 H7 9 6 21 0 102.615 1.023 0.011 0.008 0.300
H7 O4 #10 N3 21 6 9 0 102.615 1.023 0.002 0.001 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0108
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 O1 O2 #8 1 41 32 32 -0.158 0.000 0.178
C2 C1 O2 O1 #7 1 41 32 32 0.167 0.000 0.178
O1 C1 O2 C2 #2 32 41 32 1 -0.203 0.000 0.178
C3 N2 N3 O3 #9 1 67 9 32 -0.878 0.001 0.070
C3 N2 O3 N3 #6 1 67 32 9 0.888 0.001 0.070
N3 N2 O3 C3 #3 9 67 32 1 -0.991 0.002 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0043
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 N2 41 1 1 67 0 177.085 0.002 0.000 0.000 0.300
C1 C2 #2 C3 #3 H2 41 1 1 5 0 57.697 -0.001 0.000 0.000 -0.141
C1 C2 #2 C3 #3 H3 41 1 1 5 0 -65.285 -0.003 0.000 0.000 -0.141
C1 C2 #2 N1 #4 H4 41 1 34 36 0 25.259 0.156 0.000 0.000 0.250
C1 C2 #2 N1 #4 H5 41 1 34 36 0 146.325 0.149 0.000 0.000 0.250
C1 C2 #2 N1 #4 H6 41 1 34 36 0 -86.506 0.102 0.000 0.000 0.250
C2 C3 #3 N2 #5 N3 1 1 67 9 0 -118.870 0.000 0.000 0.000 0.000
C2 C3 #3 N2 #5 O3 1 1 67 32 0 60.143 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 O1 1 1 41 32 0 107.588 1.148 0.000 1.263 0.000
C3 C2 #2 C1 #1 O2 1 1 41 32 0 -72.590 1.150 0.000 1.263 0.000
C3 C2 #2 N1 #4 H4 1 1 34 36 0 -88.811 0.088 0.000 0.000 0.187
C3 C2 #2 N1 #4 H5 1 1 34 36 0 32.254 0.082 0.000 0.000 0.187
C3 C2 #2 N1 #4 H6 1 1 34 36 0 159.423 0.049 0.000 0.000 0.187
C3 N2 #5 N3 #6 O4 1 67 9 6 0 178.857 0.005 0.000 12.000 0.000
N1 C2 #2 C1 #1 O1 34 1 41 32 0 -11.016 0.022 0.000 0.600 0.000
N1 C2 #2 C1 #1 O2 34 1 41 32 0 168.807 0.023 0.000 0.600 0.000
N1 C2 #2 C3 #3 N2 34 1 1 67 0 -65.316 0.006 0.000 0.000 0.300
N1 C2 #2 C3 #3 H2 34 1 1 5 0 175.296 0.002 0.692 -0.530 0.278
N1 C2 #2 C3 #3 H3 34 1 1 5 0 52.314 0.237 0.692 -0.530 0.278
N2 C3 #3 C2 #2 H1 67 1 1 5 0 54.879 0.005 0.000 0.000 0.300
N2 N3 #6 O4 #10 H7 67 9 6 21 0 177.229 0.008 0.000 3.600 0.000
N3 N2 #5 C3 #3 H2 9 67 1 5 0 2.717 0.000 0.000 0.000 0.000
N3 N2 #5 C3 #3 H3 9 67 1 5 0 120.009 0.000 0.000 0.000 0.000
O1 C1 #1 C2 #2 H1 32 41 1 5 0 -129.592 -0.099 0.000 0.000 -0.106
O2 C1 #1 C2 #2 H1 32 41 1 5 0 50.230 -0.007 0.000 0.000 -0.106
O3 N2 #5 C3 #3 H2 32 67 1 5 0 -178.269 0.000 0.000 0.000 0.000
O3 N2 #5 C3 #3 H3 32 67 1 5 0 -60.977 0.000 0.000 0.000 0.000
O3 N2 #5 N3 #6 O4 32 67 9 6 0 -0.043 0.000 0.000 12.000 0.000
H1 C2 #2 C3 #3 H2 5 1 1 5 0 -64.509 -0.922 0.284 -1.386 0.314
H1 C2 #2 C3 #3 H3 5 1 1 5 0 172.510 -0.010 0.284 -1.386 0.314
H1 C2 #2 N1 #4 H4 5 1 34 36 0 147.219 0.148 0.000 0.000 0.259
H1 C2 #2 N1 #4 H5 5 1 34 36 0 -91.715 0.141 0.000 0.000 0.259
H1 C2 #2 N1 #4 H6 5 1 34 36 0 35.454 0.093 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 2.5737
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-21.992 17.281 33.127 -15.846 -41.847 2.574
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #5 C1 #1 3.713 -0.061 0.136 -0.196 44.430 3.915 0.069
N2 #5 N1 #4 2.918 1.031 1.922 -0.891 -53.039 3.866 0.072
N3 #6 C2 #2 3.333 0.066 0.431 -0.364 -7.891 3.867 0.069
N3 #6 N1 #4 4.096 -0.063 0.031 -0.094 18.448 3.841 0.072
O1 #7 C3 #3 3.189 0.148 0.576 -0.428 -6.852 3.795 0.069
O1 #7 N1 #4 2.512 4.187 6.150 -1.963 74.620 3.767 0.072
O2 #8 C3 #3 2.924 0.740 1.487 -0.747 -7.460 3.795 0.069
O2 #8 N1 #4 3.644 -0.069 0.110 -0.179 51.755 3.767 0.072
O2 #8 N2 #5 4.240 -0.050 0.014 -0.064 -51.628 3.738 0.073
O3 #9 C1 #1 4.249 -0.051 0.017 -0.068 -44.304 3.823 0.068
O3 #9 C2 #2 2.824 1.189 2.124 -0.935 -21.777 3.795 0.069
O3 #9 N1 #4 2.628 2.642 4.117 -1.474 66.949 3.767 0.072
O4 #10 C3 #3 3.561 -0.057 0.140 -0.198 -2.301 3.771 0.068
O4 #10 O3 #9 2.532 2.478 3.930 -1.452 20.576 3.590 0.076
H1 #11 N2 #5 2.647 0.469 0.859 -0.390 0.000 3.526 0.030
H1 #11 N3 #6 3.298 -0.027 0.063 -0.090 0.000 3.489 0.031
H1 #11 O1 #7 3.120 -0.023 0.090 -0.113 0.000 3.368 0.034
H1 #11 O2 #8 2.683 0.219 0.520 -0.301 0.000 3.368 0.034
H1 #11 O3 #9 3.113 -0.023 0.092 -0.115 0.000 3.368 0.034
H2 #12 C1 #1 2.642 0.630 1.061 -0.431 0.000 3.633 0.027
H2 #12 N1 #4 3.476 -0.029 0.041 -0.070 0.000 3.563 0.030
H2 #12 N3 #6 2.384 1.422 2.150 -0.728 0.000 3.489 0.031
H2 #12 O1 #7 3.646 -0.029 0.012 -0.041 0.000 3.368 0.034
H2 #12 O2 #8 2.655 0.261 0.583 -0.322 0.000 3.368 0.034
H2 #12 O3 #9 3.250 -0.033 0.054 -0.087 0.000 3.368 0.034
H2 #12 H1 #11 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H3 #13 C1 #1 2.713 0.453 0.816 -0.364 0.000 3.633 0.027
H3 #13 N1 #4 2.736 0.336 0.665 -0.329 0.000 3.563 0.030
H3 #13 N3 #6 3.024 0.023 0.182 -0.158 0.000 3.489 0.031
H3 #13 O1 #7 3.117 -0.023 0.091 -0.114 0.000 3.368 0.034
H3 #13 O2 #8 3.369 -0.034 0.034 -0.069 0.000 3.368 0.034
H3 #13 O3 #9 2.630 0.304 0.647 -0.343 0.000 3.368 0.034
H3 #13 H1 #11 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022
H4 #14 C1 #1 2.371 0.862 1.416 -0.554 41.943 3.299 0.033
H4 #14 C3 #3 2.876 0.011 0.166 -0.154 3.792 3.276 0.033
H4 #14 O1 #7 1.882 0.268 0.499 -0.231 -69.605 2.494 0.019
H4 #14 H1 #11 2.865 -0.021 0.015 -0.036 0.000 2.792 0.021
H4 #14 H3 #13 2.760 -0.021 0.024 -0.046 0.000 2.792 0.021
H5 #15 C1 #1 3.358 -0.032 0.026 -0.058 29.797 3.299 0.033
H5 #15 C3 #3 2.592 0.236 0.538 -0.302 4.199 3.276 0.033
H5 #15 N2 #5 2.522 -0.017 0.024 -0.041 43.058 2.582 0.017
H5 #15 O3 #9 1.835 0.370 0.641 -0.272 -50.168 2.494 0.019
H5 #15 H1 #11 2.660 -0.019 0.039 -0.058 0.000 2.792 0.021
H5 #15 H3 #13 2.720 -0.021 0.029 -0.050 0.000 2.792 0.021
H6 #16 C1 #1 2.942 -0.002 0.136 -0.138 33.934 3.299 0.033
H6 #16 C3 #3 3.375 -0.032 0.022 -0.054 3.239 3.276 0.033
H6 #16 H1 #11 2.293 0.076 0.228 -0.152 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2H-BENZOCYCLOBUTEN-1-ONE OXIME 981051411
New Structure Name/Conformational Index: DOXZOF
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 -O- N1 #2 N=C C1 #3 C=N C2 #4 CR4R
C21 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C61 #10 CB H1 #11 HO H2 #12 HC
H2_ #13 HC H3 #14 HC H4 #15 HC H5 #16 HC
H6 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 N1 #2 9 C1 #3 3 C2 #4 20
C21 #5 37 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C61 #10 37 H1 #11 21 H2 #12 5
H2_ #13 5 H3 #14 5 H4 #15 5 H5 #16 5
H6 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C21 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C61 #10 0.000 H1 #11 0.000 H2 #12 0.000
H2_ #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.337 N1 #2 -0.513 C1 #3 0.311 C2 #4 0.161
C21 #5 -0.108 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150
C6 #9 -0.150 C61 #10 0.086 H1 #11 0.400 H2 #12 0.000
H2_ #13 0.000 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H6 #17 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.56068
Bond Stretching 1.60707
Angle Bending 25.23738
Out-of-Plane Bending 0.00000
Stretch-Bend -1.22570
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.30551
Total Torsion -0.30551
Nonbonded
vdW Repulsion 29.12225
vdW Attraction -13.71677
Net vdW 15.40548
Electrostatic 24.84195
RMS gradient = 2.23E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #2 6 9 0 1.399 1.395 0.004 0.006 4.491
O1 #1 H1 #11 6 21 0 0.975 0.972 0.003 0.006 7.794
N1 #2 C1 #3 9 3 0 1.285 1.290 -0.005 0.021 10.077
C1 #3 C2 #4 3 20 0 1.538 1.530 0.008 0.015 3.298
C1 #3 C61 #10 3 37 1 1.423 1.457 -0.034 0.389 4.488
C2 #4 C21 #5 20 37 0 1.511 1.516 -0.005 0.006 3.740
C2 #4 H2 #12 20 5 0 1.094 1.093 0.001 0.000 4.852
C2 #4 H2_ #13 20 5 0 1.094 1.093 0.001 0.000 4.852
C21 #5 C3 #6 37 37 0 1.372 1.374 -0.002 0.001 5.573
C21 #5 C61 #10 37 37 0 1.378 1.374 0.004 0.006 5.573
C3 #6 C4 #7 37 37 0 1.403 1.374 0.029 0.308 5.573
C3 #6 H3 #14 37 5 0 1.084 1.084 0.000 0.000 5.306
C4 #7 C5 #8 37 37 0 1.415 1.374 0.041 0.634 5.573
C4 #7 H4 #15 37 5 0 1.089 1.084 0.005 0.008 5.306
C5 #8 C6 #9 37 37 0 1.396 1.374 0.022 0.186 5.573
C5 #8 H5 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #9 C61 #10 37 37 0 1.368 1.374 -0.006 0.014 5.573
C6 #9 H6 #17 37 5 0 1.082 1.084 -0.002 0.001 5.306
TOTAL BOND STRAIN ENERGY = 1.6071
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.216 101.592 0.624 0.009 1.115
O1 N1 #2 C1 6 9 3 0 110.273 106.872 3.401 0.391 1.579
N1 C1 #3 C2 9 3 20 0 131.870 120.437 11.433 2.508 0.951
N1 C1 #3 C61 9 3 37 1 137.327 119.569 17.758 6.038 0.997
C2 C1 #3 C61 20 3 37 7 90.803 89.733 1.070 0.032 1.282
C1 C2 #4 C21 3 20 37 4 83.072 85.619 -2.547 0.200 1.382
C1 C2 #4 H2 3 20 5 0 114.028 112.989 1.039 0.015 0.624
C1 C2 #4 H2_ 3 20 5 0 114.028 112.989 1.039 0.015 0.624
C21 C2 #4 H2 37 20 5 0 116.830 115.670 1.160 0.016 0.552
C21 C2 #4 H2_ 37 20 5 0 116.828 115.670 1.158 0.016 0.552
H2 C2 #4 H2_ 5 20 5 0 109.882 109.107 0.775 0.006 0.439
C2 C21 #5 C3 20 37 37 0 145.800 129.614 16.186 3.790 0.744
C2 C21 #5 C61 20 37 37 4 93.731 93.425 0.306 0.002 1.217
C3 C21 #5 C61 37 37 37 0 120.469 119.977 0.492 0.004 0.669
C21 C3 #6 C4 37 37 37 0 117.002 119.977 -2.975 0.133 0.669
C21 C3 #6 H3 37 37 5 0 121.723 120.571 1.152 0.016 0.563
C4 C3 #6 H3 37 37 5 0 121.276 120.571 0.705 0.006 0.563
C3 C4 #7 C5 37 37 37 0 121.293 119.977 1.316 0.025 0.669
C3 C4 #7 H4 37 37 5 0 119.509 120.571 -1.062 0.014 0.563
C5 C4 #7 H4 37 37 5 0 119.198 120.571 -1.373 0.023 0.563
C4 C5 #8 C6 37 37 37 0 120.820 119.977 0.843 0.010 0.669
C4 C5 #8 H5 37 37 5 0 119.430 120.571 -1.141 0.016 0.563
C6 C5 #8 H5 37 37 5 0 119.750 120.571 -0.821 0.008 0.563
C5 C6 #9 C61 37 37 37 0 115.412 119.977 -4.565 0.315 0.669
C5 C6 #9 H6 37 37 5 0 122.582 120.571 2.011 0.049 0.563
C61 C6 #9 H6 37 37 5 0 122.006 120.571 1.435 0.025 0.563
C1 C61 #10 C21 3 37 37 7 92.394 90.784 1.610 0.074 1.320
C1 C61 #10 C6 3 37 37 1 142.602 114.475 28.127 11.122 0.798
C21 C61 #10 C6 37 37 37 0 125.004 119.977 5.027 0.358 0.669
TOTAL ANGLE STRAIN ENERGY = 25.2374
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.216 0.624 0.004 0.002 0.300
H1 O1 #1 N1 21 6 9 0 102.216 0.624 0.003 0.001 0.100
O1 N1 #2 C1 6 9 3 0 110.273 3.401 0.004 0.011 0.300
C1 N1 #2 O1 3 9 6 0 110.273 3.401 -0.005 -0.014 0.300
N1 C1 #3 C2 9 3 20 0 131.870 11.433 -0.005 -0.046 0.300
C2 C1 #3 N1 20 3 9 0 131.870 11.433 0.008 0.069 0.300
N1 C1 #3 C61 9 3 37 2 137.327 17.758 -0.005 -0.071 0.300
C61 C1 #3 N1 37 3 9 2 137.327 17.758 -0.034 -0.449 0.300
C2 C1 #3 C61 20 3 37 10 90.803 1.070 0.008 0.006 0.300
C61 C1 #3 C2 37 3 20 10 90.803 1.070 -0.034 -0.027 0.300
C1 C2 #4 C21 3 20 37 4 83.072 -2.547 0.008 -0.015 0.300
C21 C2 #4 C1 37 20 3 4 83.072 -2.547 -0.005 0.009 0.300
C1 C2 #4 H2 3 20 5 0 114.028 1.039 0.008 -0.001 -0.049
H2 C2 #4 C1 5 20 3 0 114.028 1.039 0.001 0.000 0.171
C1 C2 #4 H2_ 3 20 5 0 114.028 1.039 0.008 -0.001 -0.049
H2_ C2 #4 C1 5 20 3 0 114.028 1.039 0.001 0.000 0.171
C21 C2 #4 H2 37 20 5 0 116.830 1.160 -0.005 -0.004 0.300
H2 C2 #4 C21 5 20 37 0 116.830 1.160 0.001 0.000 0.100
C21 C2 #4 H2_ 37 20 5 0 116.828 1.158 -0.005 -0.004 0.300
H2_ C2 #4 C21 5 20 37 0 116.828 1.158 0.001 0.000 0.100
H2 C2 #4 H2_ 5 20 5 0 109.882 0.775 0.001 0.000 0.182
H2_ C2 #4 H2 5 20 5 0 109.882 0.775 0.001 0.000 0.182
C2 C21 #5 C3 20 37 37 0 145.800 16.186 -0.005 -0.059 0.300
C3 C21 #5 C2 37 37 20 0 145.800 16.186 -0.002 -0.021 0.300
C2 C21 #5 C61 20 37 37 4 93.731 0.306 -0.005 -0.001 0.300
C61 C21 #5 C2 37 37 20 4 93.731 0.306 0.004 0.001 0.300
C3 C21 #5 C61 37 37 37 0 120.469 0.492 -0.002 0.001 -0.411
C61 C21 #5 C3 37 37 37 0 120.469 0.492 0.004 -0.002 -0.411
C21 C3 #6 C4 37 37 37 0 117.002 -2.975 -0.002 -0.005 -0.411
C4 C3 #6 C21 37 37 37 0 117.002 -2.975 0.029 0.088 -0.411
C21 C3 #6 H3 37 37 5 0 121.723 1.152 -0.002 -0.001 0.250
H3 C3 #6 C21 5 37 37 0 121.723 1.152 0.000 0.000 0.279
C4 C3 #6 H3 37 37 5 0 121.276 0.705 0.029 0.013 0.250
H3 C3 #6 C4 5 37 37 0 121.276 0.705 0.000 0.000 0.279
C3 C4 #7 C5 37 37 37 0 121.293 1.316 0.029 -0.039 -0.411
C5 C4 #7 C3 37 37 37 0 121.293 1.316 0.041 -0.056 -0.411
C3 C4 #7 H4 37 37 5 0 119.509 -1.062 0.029 -0.019 0.250
H4 C4 #7 C3 5 37 37 0 119.509 -1.062 0.005 -0.003 0.279
C5 C4 #7 H4 37 37 5 0 119.198 -1.373 0.041 -0.036 0.250
H4 C4 #7 C5 5 37 37 0 119.198 -1.373 0.005 -0.004 0.279
C4 C5 #8 C6 37 37 37 0 120.820 0.843 0.041 -0.036 -0.411
C6 C5 #8 C4 37 37 37 0 120.820 0.843 0.022 -0.019 -0.411
C4 C5 #8 H5 37 37 5 0 119.430 -1.141 0.041 -0.030 0.250
H5 C5 #8 C4 5 37 37 0 119.430 -1.141 0.004 -0.003 0.279
C6 C5 #8 H5 37 37 5 0 119.750 -0.821 0.022 -0.011 0.250
H5 C5 #8 C6 5 37 37 0 119.750 -0.821 0.004 -0.002 0.279
C5 C6 #9 C61 37 37 37 0 115.412 -4.565 0.022 0.104 -0.411
C61 C6 #9 C5 37 37 37 0 115.412 -4.565 -0.006 -0.027 -0.411
C5 C6 #9 H6 37 37 5 0 122.582 2.011 0.022 0.028 0.250
H6 C6 #9 C5 5 37 37 0 122.582 2.011 -0.002 -0.003 0.279
C61 C6 #9 H6 37 37 5 0 122.006 1.435 -0.006 -0.005 0.250
H6 C6 #9 C61 5 37 37 0 122.006 1.435 -0.002 -0.002 0.279
C1 C61 #10 C21 3 37 37 9 92.394 1.610 -0.034 -0.041 0.300
C21 C61 #10 C1 37 37 3 9 92.394 1.610 0.004 0.005 0.300
C1 C61 #10 C6 3 37 37 1 142.602 28.127 -0.034 -0.425 0.179
C6 C61 #10 C1 37 37 3 1 142.602 28.127 -0.006 -0.089 0.217
C21 C61 #10 C6 37 37 37 0 125.004 5.027 0.004 -0.020 -0.411
C6 C61 #10 C21 37 37 37 0 125.004 5.027 -0.006 0.030 -0.411
TOTAL STRETCH-BEND STRAIN ENERGY = -1.2257
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C61 #10 9 3 20 37 0.000 0.000 0.130
N1 C1 C61 C2 #4 9 3 37 20 0.000 0.000 0.130
C2 C1 C61 N1 #2 20 3 37 9 0.000 0.000 0.130
C2 C21 C3 C61 #10 20 37 37 37 0.000 0.000 0.035
C2 C21 C61 C3 #6 20 37 37 37 0.000 0.000 0.035
C3 C21 C61 C2 #4 37 37 37 20 0.000 0.000 0.035
C21 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015
C21 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C21 #5 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C61 H6 #17 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C61 #10 37 37 5 37 0.000 0.000 0.015
C61 C6 H6 C5 #8 37 37 5 37 0.000 0.000 0.015
C1 C61 C21 C6 #9 3 37 37 37 0.000 0.000 0.027
C1 C61 C6 C21 #5 3 37 37 37 0.000 0.000 0.027
C21 C61 C6 C1 #3 37 37 37 3 0.000 0.000 0.027
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #2 C1 #3 C2 6 9 3 20 0 -179.997 0.000 0.000 16.000 0.000
O1 N1 #2 C1 #3 C61 6 9 3 37 0 -0.014 0.000 0.000 16.000 0.000
N1 C1 #3 C2 #4 C21 9 3 20 37 0 179.991 0.000 0.000 0.000 -0.300
N1 C1 #3 C2 #4 H2 9 3 20 5 0 -63.673 -0.003 0.000 0.000 -0.300
N1 C1 #3 C2 #4 H2_ 9 3 20 5 0 63.657 -0.003 0.000 0.000 -0.300
N1 C1 #3 C61 #10 C21 9 3 37 37 1 -179.990 0.000 0.000 2.500 0.000
N1 C1 #3 C61 #10 C6 9 3 37 37 1 0.019 0.000 0.000 2.500 0.000
C1 N1 #2 O1 #1 H1 3 9 6 21 0 -179.991 0.000 0.000 3.600 0.000
C1 C2 #4 C21 #5 C3 3 20 37 37 0 179.996 0.000 0.000 0.000 0.000
C1 C2 #4 C21 #5 C61 3 20 37 37 4 -0.002 0.000 0.000 0.000 0.000
C1 C61 #10 C21 #5 C2 3 37 37 20 4 0.002 0.000 0.000 6.000 0.000
C1 C61 #10 C21 #5 C3 3 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
C1 C61 #10 C6 #9 C5 3 37 37 37 0 179.995 0.000 0.000 7.000 0.000
C1 C61 #10 C6 #9 H6 3 37 37 5 0 -0.012 0.000 0.000 7.000 0.000
C2 C1 #3 C61 #10 C21 20 3 37 37 4 -0.002 0.000 0.000 1.800 0.000
C2 C1 #3 C61 #10 C6 20 3 37 37 1 -179.994 0.000 0.000 2.500 0.000
C2 C21 #5 C3 #6 C4 20 37 37 37 0 -179.996 0.000 0.000 7.000 0.000
C2 C21 #5 C3 #6 H3 20 37 37 5 0 0.003 0.000 0.000 7.000 0.000
C2 C21 #5 C61 #10 C6 20 37 37 37 0 179.996 0.000 0.000 7.000 0.000
C21 C2 #4 C1 #3 C61 37 20 3 37 4 0.002 -0.300 0.000 0.000 -0.300
C21 C3 #6 C4 #7 C5 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000
C21 C3 #6 C4 #7 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C21 C61 #10 C6 #9 C5 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C21 C61 #10 C6 #9 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C3 C21 #5 C2 #4 H2 37 37 20 5 0 66.531 0.000 0.000 0.000 0.000
C3 C21 #5 C2 #4 H2_ 37 37 20 5 0 -66.538 0.000 0.000 0.000 0.000
C3 C21 #5 C61 #10 C6 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.008 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C4 C3 #6 C21 #5 C61 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 C61 37 37 37 37 0 -0.008 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C5 C4 #7 C3 #6 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C61 C1 #3 C2 #4 H2 37 3 20 5 2 116.338 0.000 0.000 0.000 0.000
C61 C1 #3 C2 #4 H2_ 37 3 20 5 2 -116.331 0.000 0.000 0.000 0.000
C61 C21 #5 C2 #4 H2 37 37 20 5 0 -113.467 0.000 0.000 0.000 0.000
C61 C21 #5 C2 #4 H2_ 37 37 20 5 0 113.463 0.000 0.000 0.000 0.000
C61 C21 #5 C3 #6 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C61 C6 #9 C5 #8 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
H3 C3 #6 C4 #7 H4 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H4 C4 #7 C5 #8 H5 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000
H5 C5 #8 C6 #9 H6 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.3055
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
40.247 15.405 29.122 -13.717 24.842 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #1 3.723 -0.068 0.080 -0.148 -3.582 3.771 0.068
C21 #5 O1 #1 4.015 -0.062 0.049 -0.110 2.973 3.936 0.063
C21 #5 N1 #2 3.307 0.228 0.696 -0.469 4.111 4.015 0.066
C3 #6 C1 #3 3.367 0.237 0.715 -0.478 -3.398 4.095 0.067
C4 #7 C1 #3 4.031 -0.067 0.082 -0.148 -3.794 4.095 0.067
C4 #7 C2 #4 3.876 -0.059 0.125 -0.184 -1.532 4.075 0.067
C5 #8 C1 #3 3.757 -0.038 0.197 -0.235 -3.050 4.095 0.067
C5 #8 C2 #4 4.152 -0.065 0.052 -0.118 -1.909 4.075 0.067
C5 #8 C21 #5 2.761 4.453 6.454 -2.001 1.435 4.193 0.068
C6 #9 O1 #1 3.212 0.259 0.729 -0.470 5.147 3.936 0.063
C6 #9 N1 #2 3.455 0.068 0.421 -0.353 5.468 4.015 0.066
C6 #9 C2 #4 3.467 0.101 0.481 -0.380 -1.710 4.075 0.067
C6 #9 C3 #6 2.859 3.158 4.761 -1.603 1.926 4.193 0.068
C61 #10 O1 #1 2.837 1.592 2.631 -1.040 -2.506 3.936 0.063
C61 #10 C4 #7 2.708 5.320 7.578 -2.259 -1.167 4.193 0.068
H1 #11 C1 #3 2.977 -0.010 0.118 -0.128 10.228 3.299 0.033
H2 #12 N1 #2 3.022 0.024 0.183 -0.159 0.000 3.489 0.031
H2 #12 C3 #6 3.287 0.019 0.143 -0.125 0.000 3.793 0.025
H2 #12 C61 #10 2.881 0.323 0.615 -0.292 0.000 3.793 0.025
H2_ #13 N1 #2 3.022 0.024 0.183 -0.159 0.000 3.489 0.031
H2_ #13 C3 #6 3.287 0.019 0.143 -0.125 0.000 3.793 0.025
H2_ #13 C61 #10 2.881 0.324 0.616 -0.292 0.000 3.793 0.025
H3 #14 C2 #4 3.193 0.002 0.124 -0.122 1.855 3.599 0.028
H3 #14 C5 #8 3.443 -0.010 0.082 -0.092 -1.604 3.793 0.025
H3 #14 C6 #9 3.943 -0.023 0.015 -0.038 -1.871 3.793 0.025
H3 #14 C61 #10 3.380 -0.001 0.103 -0.104 0.939 3.793 0.025
H4 #15 C21 #5 3.357 0.003 0.112 -0.109 -1.184 3.793 0.025
H4 #15 C6 #9 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H4 #15 C61 #10 3.797 -0.025 0.024 -0.049 1.116 3.793 0.025
H4 #15 H3 #14 2.502 0.044 0.175 -0.132 2.196 2.970 0.022
H5 #16 C21 #5 3.848 -0.024 0.020 -0.045 -1.380 3.793 0.025
H5 #16 C3 #6 3.432 -0.009 0.086 -0.094 -1.609 3.793 0.025
H5 #16 C61 #10 3.335 0.007 0.121 -0.114 0.951 3.793 0.025
H5 #16 H4 #15 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H6 #17 O1 #1 2.832 0.052 0.252 -0.201 -5.825 3.325 0.035
H6 #17 N1 #2 3.510 -0.031 0.029 -0.060 -7.178 3.489 0.031
H6 #17 C1 #3 3.073 0.050 0.213 -0.163 3.718 3.633 0.027
H6 #17 C21 #5 3.413 -0.006 0.092 -0.098 -1.165 3.793 0.025
H6 #17 C3 #6 3.941 -0.023 0.015 -0.038 -1.872 3.793 0.025
H6 #17 C4 #7 3.440 -0.010 0.083 -0.093 -1.605 3.793 0.025
H6 #17 H5 #16 2.519 0.036 0.162 -0.126 2.182 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-DIFLUORONITROACETYL-2,2-DIMETHYLHYDRAZINE 981051411
New Structure Name/Conformational Index: DOZFON
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
F1 #1 F F2 #2 F O1 #3 O=CN O2 #4 O2N
O3 #5 O2N N1 #6 NC=O N2 #7 NR+ N3 #8 NO2
C1 #9 C=ON C2 #10 CR C3 #11 CR C4 #12 CR
H2 #13 HNR+ H31 #14 HC H32 #15 HC H33 #16 HC
H41 #17 HC H42 #18 HC H43 #19 HC H1 #20 HNCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
F1 #1 11 F2 #2 11 O1 #3 7 O2 #4 32
O3 #5 32 N1 #6 10 N2 #7 34 N3 #8 45
C1 #9 3 C2 #10 1 C3 #11 1 C4 #12 1
H2 #13 36 H31 #14 5 H32 #15 5 H33 #16 5
H41 #17 5 H42 #18 5 H43 #19 5 H1 #20 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
F1 #1 0.000 F2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 N1 #6 0.000 N2 #7 1.000 N3 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
H2 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
F1 #1 -0.340 F2 #2 -0.340 O1 #3 -0.570 O2 #4 -0.520
O3 #5 -0.520 N1 #6 -0.183 N2 #7 -0.703 N3 #8 0.800
C1 #9 0.569 C2 #10 0.981 C3 #11 0.503 C4 #12 0.503
H2 #13 0.450 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.370
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 167.54963
Bond Stretching 2.81164
Angle Bending 7.92915
Out-of-Plane Bending -0.81173
Stretch-Bend 1.23432
Bond Torsion
Rotatable Bonds 4.63413
Ring Bonds 0.00000
Total Torsion 4.63413
Nonbonded
vdW Repulsion 27.42861
vdW Attraction -16.44027
Net vdW 10.98834
Electrostatic 140.76379
RMS gradient = 3.13E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
F1 #1 C2 #10 11 1 0 1.363 1.360 0.003 0.003 6.011
F2 #2 C2 #10 11 1 0 1.353 1.360 -0.007 0.019 6.011
O1 #3 C1 #9 7 3 0 1.233 1.222 0.011 0.113 12.950
O2 #4 N3 #8 32 45 0 1.236 1.233 0.003 0.008 9.420
O3 #5 N3 #8 32 45 0 1.247 1.233 0.014 0.135 9.420
N1 #6 N2 #7 10 34 0 1.446 1.375 0.071 1.255 3.960
N1 #6 C1 #9 10 3 0 1.406 1.369 0.037 0.533 5.829
N1 #6 H1 #20 10 28 0 1.027 1.015 0.012 0.068 6.663
N2 #7 C3 #11 34 1 0 1.496 1.480 0.016 0.070 3.844
N2 #7 C4 #12 34 1 0 1.499 1.480 0.019 0.101 3.844
N2 #7 H2 #13 34 36 0 1.045 1.028 0.017 0.125 6.163
N3 #8 C2 #10 45 1 0 1.509 1.480 0.029 0.214 3.844
C1 #9 C2 #10 3 1 0 1.516 1.492 0.024 0.167 4.190
C3 #11 H31 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #11 H32 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #11 H33 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #12 H41 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #12 H42 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #12 H43 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.8116
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #6 C1 34 10 3 0 114.346 112.201 2.145 0.124 1.251
N2 N1 #6 H1 34 10 28 0 118.350 113.000 5.350 0.457 0.757
C1 N1 #6 H1 3 10 28 0 120.762 120.277 0.485 0.003 0.575
N1 N2 #7 C3 10 34 1 0 107.615 104.291 3.324 0.328 1.388
N1 N2 #7 C4 10 34 1 0 108.496 104.291 4.205 0.522 1.388
N1 N2 #7 H2 10 34 36 0 107.429 108.000 -0.571 0.006 0.828
C3 N2 #7 C4 1 34 1 0 115.295 112.251 3.044 0.171 0.862
C3 N2 #7 H2 1 34 36 0 108.929 111.206 -2.277 0.066 0.576
C4 N2 #7 H2 1 34 36 0 108.803 111.206 -2.403 0.074 0.576
O2 N3 #8 O3 32 45 32 0 124.928 128.036 -3.108 0.317 1.467
O2 N3 #8 C2 32 45 1 0 119.382 118.182 1.200 0.039 1.260
O3 N3 #8 C2 32 45 1 0 115.675 118.182 -2.507 0.177 1.260
O1 C1 #9 N1 7 3 10 0 119.199 127.152 -7.953 1.327 0.907
O1 C1 #9 C2 7 3 1 0 126.045 124.410 1.635 0.054 0.938
N1 C1 #9 C2 10 3 1 0 114.734 112.735 1.999 0.085 0.984
F1 C2 #10 F2 11 1 11 0 108.671 106.081 2.590 0.237 1.638
F1 C2 #10 N3 11 1 45 0 104.890 100.991 3.899 0.502 1.550
F1 C2 #10 C1 11 1 3 0 112.976 110.328 2.648 0.179 1.189
F2 C2 #10 N3 11 1 45 0 108.216 100.991 7.225 1.684 1.550
F2 C2 #10 C1 11 1 3 0 115.956 110.328 5.628 0.793 1.189
N3 C2 #10 C1 45 1 3 0 105.401 104.281 1.120 0.033 1.221
N2 C3 #11 H31 34 1 5 0 107.657 106.224 1.433 0.039 0.872
N2 C3 #11 H32 34 1 5 0 108.292 106.224 2.068 0.081 0.872
N2 C3 #11 H33 34 1 5 0 108.967 106.224 2.743 0.141 0.872
H31 C3 #11 H32 5 1 5 0 109.933 108.836 1.097 0.013 0.516
H31 C3 #11 H33 5 1 5 0 110.683 108.836 1.847 0.038 0.516
H32 C3 #11 H33 5 1 5 0 111.204 108.836 2.368 0.062 0.516
N2 C4 #12 H41 34 1 5 0 108.943 106.224 2.719 0.139 0.872
N2 C4 #12 H42 34 1 5 0 108.295 106.224 2.071 0.081 0.872
N2 C4 #12 H43 34 1 5 0 107.593 106.224 1.369 0.035 0.872
H41 C4 #12 H42 5 1 5 0 111.232 108.836 2.396 0.064 0.516
H41 C4 #12 H43 5 1 5 0 110.707 108.836 1.871 0.039 0.516
H42 C4 #12 H43 5 1 5 0 109.962 108.836 1.126 0.014 0.516
TOTAL ANGLE STRAIN ENERGY = 7.9292
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #6 C1 34 10 3 0 114.346 2.145 0.071 0.115 0.300
C1 N1 #6 N2 3 10 34 0 114.346 2.145 0.037 0.060 0.300
N2 N1 #6 H1 34 10 28 0 118.350 5.350 0.071 0.287 0.300
H1 N1 #6 N2 28 10 34 0 118.350 5.350 0.012 0.016 0.100
C1 N1 #6 H1 3 10 28 0 120.762 0.485 0.037 0.006 0.137
H1 N1 #6 C1 28 10 3 0 120.762 0.485 0.012 0.001 0.066
N1 N2 #7 C3 10 34 1 0 107.615 3.324 0.071 0.178 0.300
C3 N2 #7 N1 1 34 10 0 107.615 3.324 0.016 0.041 0.300
N1 N2 #7 C4 10 34 1 0 108.496 4.205 0.071 0.226 0.300
C4 N2 #7 N1 1 34 10 0 108.496 4.205 0.019 0.062 0.300
N1 N2 #7 H2 10 34 36 0 107.429 -0.571 0.071 -0.031 0.300
H2 N2 #7 N1 36 34 10 0 107.429 -0.571 0.017 -0.002 0.100
C3 N2 #7 C4 1 34 1 0 115.295 3.044 0.016 0.025 0.202
C4 N2 #7 C3 1 34 1 0 115.295 3.044 0.019 0.030 0.202
C3 N2 #7 H2 1 34 36 0 108.929 -2.277 0.016 -0.015 0.160
H2 N2 #7 C3 36 34 1 0 108.929 -2.277 0.017 0.001 -0.009
C4 N2 #7 H2 1 34 36 0 108.803 -2.403 0.019 -0.019 0.160
H2 N2 #7 C4 36 34 1 0 108.803 -2.403 0.017 0.001 -0.009
O2 N3 #8 O3 32 45 32 0 124.928 -3.108 0.003 -0.008 0.300
O3 N3 #8 O2 32 45 32 0 124.928 -3.108 0.014 -0.034 0.300
O2 N3 #8 C2 32 45 1 0 119.382 1.200 0.003 0.003 0.300
C2 N3 #8 O2 1 45 32 0 119.382 1.200 0.029 0.026 0.300
O3 N3 #8 C2 32 45 1 0 115.675 -2.507 0.014 -0.027 0.300
C2 N3 #8 O3 1 45 32 0 115.675 -2.507 0.029 -0.054 0.300
O1 C1 #9 N1 7 3 10 0 119.199 -7.953 0.011 -0.171 0.771
N1 C1 #9 O1 10 3 7 0 119.199 -7.953 0.037 -0.261 0.353
O1 C1 #9 C2 7 3 1 0 126.045 1.635 0.011 0.039 0.856
C2 C1 #9 O1 1 3 7 0 126.045 1.635 0.024 0.015 0.154
N1 C1 #9 C2 10 3 1 0 114.734 1.999 0.037 0.136 0.732
C2 C1 #9 N1 1 3 10 0 114.734 1.999 0.024 0.027 0.223
F1 C2 #10 F2 11 1 11 0 108.671 2.590 0.003 0.010 0.586
F2 C2 #10 F1 11 1 11 0 108.671 2.590 -0.007 -0.025 0.586
F1 C2 #10 N3 11 1 45 0 104.890 3.899 0.003 0.008 0.300
N3 C2 #10 F1 45 1 11 0 104.890 3.899 0.029 0.084 0.300
F1 C2 #10 C1 11 1 3 0 112.976 2.648 0.003 0.005 0.300
C1 C2 #10 F1 3 1 11 0 112.976 2.648 0.024 0.048 0.300
F2 C2 #10 N3 11 1 45 0 108.216 7.225 -0.007 -0.036 0.300
N3 C2 #10 F2 45 1 11 0 108.216 7.225 0.029 0.156 0.300
F2 C2 #10 C1 11 1 3 0 115.956 5.628 -0.007 -0.028 0.300
C1 C2 #10 F2 3 1 11 0 115.956 5.628 0.024 0.102 0.300
N3 C2 #10 C1 45 1 3 0 105.401 1.120 0.029 0.024 0.300
C1 C2 #10 N3 3 1 45 0 105.401 1.120 0.024 0.020 0.300
N2 C3 #11 H31 34 1 5 0 107.657 1.433 0.016 0.020 0.342
H31 C3 #11 N2 5 1 34 0 107.657 1.433 0.000 0.000 -0.003
N2 C3 #11 H32 34 1 5 0 108.292 2.068 0.016 0.029 0.342
H32 C3 #11 N2 5 1 34 0 108.292 2.068 0.001 0.000 -0.003
N2 C3 #11 H33 34 1 5 0 108.967 2.743 0.016 0.038 0.342
H33 C3 #11 N2 5 1 34 0 108.967 2.743 0.001 0.000 -0.003
H31 C3 #11 H32 5 1 5 0 109.933 1.097 0.000 0.000 0.115
H32 C3 #11 H31 5 1 5 0 109.933 1.097 0.001 0.000 0.115
H31 C3 #11 H33 5 1 5 0 110.683 1.847 0.000 0.000 0.115
H33 C3 #11 H31 5 1 5 0 110.683 1.847 0.001 0.000 0.115
H32 C3 #11 H33 5 1 5 0 111.204 2.368 0.001 0.001 0.115
H33 C3 #11 H32 5 1 5 0 111.204 2.368 0.001 0.001 0.115
N2 C4 #12 H41 34 1 5 0 108.943 2.719 0.019 0.046 0.342
H41 C4 #12 N2 5 1 34 0 108.943 2.719 0.001 0.000 -0.003
N2 C4 #12 H42 34 1 5 0 108.295 2.071 0.019 0.035 0.342
H42 C4 #12 N2 5 1 34 0 108.295 2.071 0.000 0.000 -0.003
N2 C4 #12 H43 34 1 5 0 107.593 1.369 0.019 0.023 0.342
H43 C4 #12 N2 5 1 34 0 107.593 1.369 0.000 0.000 -0.003
H41 C4 #12 H42 5 1 5 0 111.232 2.396 0.001 0.001 0.115
H42 C4 #12 H41 5 1 5 0 111.232 2.396 0.000 0.000 0.115
H41 C4 #12 H43 5 1 5 0 110.707 1.871 0.001 0.000 0.115
H43 C4 #12 H41 5 1 5 0 110.707 1.871 0.000 0.000 0.115
H42 C4 #12 H43 5 1 5 0 109.962 1.126 0.000 0.000 0.115
H43 C4 #12 H42 5 1 5 0 109.962 1.126 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.2343
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #20 34 10 3 28 -24.496 -0.263 -0.020
N2 N1 H1 C1 #9 34 10 28 3 25.420 -0.283 -0.020
C1 N1 H1 N2 #7 3 10 28 34 -26.080 -0.298 -0.020
O2 N3 O3 C2 #10 32 45 32 1 -1.300 0.006 0.150
O2 N3 C2 O3 #5 32 45 1 32 1.224 0.005 0.150
O3 N3 C2 O2 #4 32 45 1 32 -1.183 0.005 0.150
O1 C1 N1 C2 #10 7 3 10 1 1.427 0.006 0.129
O1 C1 C2 N1 #6 7 3 1 10 -1.541 0.007 0.129
N1 C1 C2 O1 #3 10 3 1 7 1.372 0.005 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8117
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
F1 C2 #10 N3 #8 O2 11 1 45 32 0 117.797 0.100 0.000 0.000 0.100
F1 C2 #10 N3 #8 O3 11 1 45 32 0 -63.561 0.001 0.000 0.000 0.100
F1 C2 #10 C1 #9 O1 11 1 3 7 0 -154.230 0.232 0.000 0.400 0.400
F1 C2 #10 C1 #9 N1 11 1 3 10 0 27.467 0.255 0.000 0.400 0.300
F2 C2 #10 N3 #8 O2 11 1 45 32 0 1.933 0.100 0.000 0.000 0.100
F2 C2 #10 N3 #8 O3 11 1 45 32 0 -179.425 0.000 0.000 0.000 0.100
F2 C2 #10 C1 #9 O1 11 1 3 7 0 -27.852 0.310 0.000 0.400 0.400
F2 C2 #10 C1 #9 N1 11 1 3 10 0 153.845 0.198 0.000 0.400 0.300
O1 C1 #9 N1 #6 N2 7 3 10 34 0 -9.438 0.161 0.000 6.000 0.000
O1 C1 #9 N1 #6 H1 7 3 10 28 0 -160.587 0.483 1.435 4.975 -0.454
O1 C1 #9 C2 #10 N3 7 3 1 45 0 91.798 0.618 0.000 0.400 0.400
O2 N3 #8 C2 #10 C1 32 45 1 3 0 -122.718 0.099 0.000 0.000 0.100
O3 N3 #8 C2 #10 C1 32 45 1 3 0 55.924 0.001 0.000 0.000 0.100
N1 N2 #7 C3 #11 H31 10 34 1 5 0 -178.215 0.001 0.000 0.000 0.250
N1 N2 #7 C3 #11 H32 10 34 1 5 0 -59.396 0.000 0.000 0.000 0.250
N1 N2 #7 C3 #11 H33 10 34 1 5 0 61.696 0.000 0.000 0.000 0.250
N1 N2 #7 C4 #12 H41 10 34 1 5 0 -61.521 0.000 0.000 0.000 0.250
N1 N2 #7 C4 #12 H42 10 34 1 5 0 59.593 0.000 0.000 0.000 0.250
N1 N2 #7 C4 #12 H43 10 34 1 5 0 178.413 0.000 0.000 0.000 0.250
N1 C1 #9 C2 #10 N3 10 3 1 45 0 -86.505 0.521 0.000 0.400 0.300
N2 N1 #6 C1 #9 C2 34 10 3 1 0 168.990 0.219 0.000 6.000 0.000
C1 N1 #6 N2 #7 C3 3 10 34 1 0 127.960 0.000 0.000 0.000 0.000
C1 N1 #6 N2 #7 C4 3 10 34 1 0 -106.665 0.000 0.000 0.000 0.000
C1 N1 #6 N2 #7 H2 3 10 34 36 0 10.803 0.000 0.000 0.000 0.000
C2 C1 #9 N1 #6 H1 1 3 10 28 0 17.841 1.328 -0.294 5.805 1.342
C3 N2 #7 N1 #6 H1 1 34 10 28 0 -80.149 0.000 0.000 0.000 0.000
C3 N2 #7 C4 #12 H41 1 34 1 5 0 59.213 0.000 0.000 0.000 0.247
C3 N2 #7 C4 #12 H42 1 34 1 5 0 -179.673 0.000 0.000 0.000 0.247
C3 N2 #7 C4 #12 H43 1 34 1 5 0 -60.854 0.000 0.000 0.000 0.247
C4 N2 #7 N1 #6 H1 1 34 10 28 0 45.227 0.000 0.000 0.000 0.000
C4 N2 #7 C3 #11 H31 1 34 1 5 0 60.573 0.000 0.000 0.000 0.247
C4 N2 #7 C3 #11 H32 1 34 1 5 0 179.392 0.000 0.000 0.000 0.247
C4 N2 #7 C3 #11 H33 1 34 1 5 0 -59.516 0.000 0.000 0.000 0.247
H2 N2 #7 N1 #6 H1 36 34 10 28 0 162.694 0.000 0.000 0.000 0.000
H2 N2 #7 C3 #11 H31 36 34 1 5 0 -62.039 0.001 0.000 0.000 0.259
H2 N2 #7 C3 #11 H32 36 34 1 5 0 56.779 0.002 0.000 0.000 0.259
H2 N2 #7 C3 #11 H33 36 34 1 5 0 177.872 0.001 0.000 0.000 0.259
H2 N2 #7 C4 #12 H41 36 34 1 5 0 -178.107 0.001 0.000 0.000 0.259
H2 N2 #7 C4 #12 H42 36 34 1 5 0 -56.993 0.002 0.000 0.000 0.259
H2 N2 #7 C4 #12 H43 36 34 1 5 0 61.826 0.001 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 4.6341
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
156.386 10.988 27.429 -16.440 140.764 4.634
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 F1 #1 3.537 -0.059 0.027 -0.086 13.454 3.287 0.070
O1 #3 F2 #2 2.892 0.020 0.341 -0.321 16.408 3.287 0.070
O2 #4 F1 #1 3.209 -0.058 0.124 -0.183 13.512 3.374 0.066
O2 #4 F2 #2 2.547 0.939 1.752 -0.813 16.954 3.374 0.066
O2 #4 O1 #3 3.873 -0.062 0.025 -0.087 25.088 3.559 0.076
O3 #5 F1 #1 2.727 0.326 0.851 -0.525 15.857 3.374 0.066
O3 #5 F2 #2 3.452 -0.064 0.049 -0.113 12.573 3.374 0.066
O3 #5 O1 #3 3.632 -0.074 0.059 -0.133 26.734 3.559 0.076
N1 #6 F1 #1 2.704 0.751 1.418 -0.667 5.627 3.568 0.055
N1 #6 F2 #2 3.630 -0.055 0.044 -0.099 4.211 3.568 0.055
N1 #6 O2 #4 4.294 -0.048 0.013 -0.061 7.274 3.767 0.072
N1 #6 O3 #5 2.924 0.695 1.441 -0.746 10.626 3.767 0.072
N2 #7 O1 #3 2.622 2.270 3.602 -1.331 37.347 3.717 0.070
N2 #7 O3 #5 3.925 -0.068 0.042 -0.110 30.538 3.767 0.072
N3 #8 O1 #3 3.191 0.152 0.573 -0.421 -35.032 3.805 0.067
N3 #8 N1 #6 3.130 0.527 1.190 -0.663 -11.464 3.962 0.072
N3 #8 N2 #7 4.277 -0.060 0.027 -0.087 -43.152 3.962 0.072
C1 #9 O2 #4 3.367 0.017 0.329 -0.312 -21.563 3.823 0.068
C1 #9 O3 #5 2.751 1.768 2.913 -1.145 -26.306 3.823 0.068
C2 #10 N2 #7 3.761 -0.065 0.116 -0.181 -45.078 3.914 0.070
C3 #11 O1 #3 3.725 -0.067 0.072 -0.138 -25.219 3.747 0.067
C3 #11 C1 #9 3.473 0.025 0.344 -0.319 20.230 3.961 0.068
C4 #12 O1 #3 3.563 -0.059 0.126 -0.185 -26.350 3.747 0.067
C4 #12 O3 #5 3.801 -0.069 0.068 -0.137 -22.556 3.795 0.069
C4 #12 N3 #8 4.506 -0.048 0.014 -0.062 29.324 3.984 0.070
C4 #12 C1 #9 3.311 0.166 0.600 -0.434 21.206 3.961 0.068
C4 #12 C2 #10 4.482 -0.045 0.013 -0.058 36.165 3.938 0.068
H2 #13 O1 #3 2.069 0.033 0.145 -0.112 -40.202 2.443 0.019
H2 #13 C1 #9 2.366 0.885 1.447 -0.562 26.400 3.299 0.033
H31 #14 N1 #6 3.315 -0.021 0.074 -0.095 0.000 3.563 0.030
H31 #14 C4 #12 2.762 0.319 0.631 -0.312 0.000 3.599 0.028
H31 #14 H2 #13 2.407 0.020 0.131 -0.111 0.000 2.792 0.021
H32 #15 O1 #3 3.590 -0.029 0.011 -0.040 0.000 3.280 0.036
H32 #15 N1 #6 2.590 0.686 1.154 -0.468 0.000 3.563 0.030
H32 #15 C1 #9 3.410 -0.022 0.061 -0.083 0.000 3.633 0.027
H32 #15 C4 #12 3.447 -0.026 0.048 -0.074 0.000 3.599 0.028
H32 #15 H2 #13 2.383 0.029 0.148 -0.119 0.000 2.792 0.021
H33 #16 N1 #6 2.619 0.598 1.034 -0.436 0.000 3.563 0.030
H33 #16 C4 #12 2.774 0.299 0.602 -0.303 0.000 3.599 0.028
H41 #17 N1 #6 2.636 0.551 0.969 -0.418 0.000 3.563 0.030
H41 #17 C1 #9 3.792 -0.026 0.016 -0.041 0.000 3.633 0.027
H41 #17 C3 #11 2.773 0.302 0.607 -0.305 0.000 3.599 0.028
H41 #17 H31 #14 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
H41 #17 H33 #16 2.567 0.019 0.130 -0.112 0.000 2.970 0.022
H42 #18 O1 #3 3.303 -0.036 0.033 -0.069 0.000 3.280 0.036
H42 #18 O3 #5 3.195 -0.030 0.067 -0.097 0.000 3.368 0.034
H42 #18 N1 #6 2.610 0.623 1.067 -0.445 0.000 3.563 0.030
H42 #18 N3 #8 3.898 -0.025 0.013 -0.037 0.000 3.667 0.028
H42 #18 C1 #9 3.127 0.028 0.174 -0.146 0.000 3.633 0.027
H42 #18 C3 #11 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028
H42 #18 H2 #13 2.385 0.028 0.146 -0.118 0.000 2.792 0.021
H43 #19 N1 #6 3.326 -0.022 0.071 -0.093 0.000 3.563 0.030
H43 #19 C3 #11 2.764 0.316 0.627 -0.311 0.000 3.599 0.028
H43 #19 H2 #13 2.405 0.021 0.132 -0.112 0.000 2.792 0.021
H43 #19 H31 #14 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
H43 #19 H33 #16 3.129 -0.020 0.011 -0.031 0.000 2.970 0.022
H1 #20 O3 #5 2.573 -0.018 0.013 -0.030 -24.360 2.494 0.019
H1 #20 N3 #8 3.052 -0.020 0.097 -0.117 31.683 3.321 0.034
H1 #20 C2 #10 2.635 0.178 0.450 -0.272 33.674 3.276 0.033
H1 #20 C3 #11 2.847 0.022 0.187 -0.165 15.999 3.276 0.033
H1 #20 C4 #12 2.614 0.205 0.491 -0.286 17.397 3.276 0.033
H1 #20 H33 #16 2.684 -0.020 0.035 -0.055 0.000 2.792 0.021
H1 #20 H41 #17 2.435 0.012 0.115 -0.103 0.000 2.792 0.021
H1 #20 H42 #18 2.842 -0.021 0.017 -0.038 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
POTASSIUM 3,5-DINITRAMINO-1,2,4-TRIAZOLATE 981051411
New Structure Name/Conformational Index: DOZNIP
RING 1 HAS 1 SUBRINGS
PI PAIR ON DICOORD N 9
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2N O2 #2 O2N O3 #3 O2N O4 #4 O2N
N1 #5 NO2 N2 #6 NC=N N3 #7 N5M N4 #8 N5M
N5 #9 N5M N6 #10 NC=N N7 #11 NO2 C1 #12 C5
C2 #13 C5 H1 #14 HNCN H2 #15 HNCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 O3 #3 32 O4 #4 32
N1 #5 45 N2 #6 40 N3 #7 76 N4 #8 76
N5 #9 76 N6 #10 40 N7 #11 45 C1 #12 78
C2 #13 78 H1 #14 28 H2 #15 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
N1 #5 0.000 N2 #6 0.000 N3 #7 -0.333 N4 #8 -0.333
N5 #9 -0.333 N6 #10 0.000 N7 #11 0.000 C1 #12 0.000
C2 #13 0.000 H1 #14 0.000 H2 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.520 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520
N1 #5 1.044 N2 #6 -0.500 N3 #7 -0.650 N4 #8 -0.650
N5 #9 -0.967 N6 #10 -0.500 N7 #11 1.044 C1 #12 0.729
C2 #13 0.729 H1 #14 0.400 H2 #15 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -239.04491
Bond Stretching 0.46648
Angle Bending 12.99024
Out-of-Plane Bending 0.52777
Stretch-Bend 0.31851
Bond Torsion
Rotatable Bonds 22.22389
Ring Bonds 0.03568
Total Torsion 22.25957
Nonbonded
vdW Repulsion 23.29323
vdW Attraction -12.42167
Net vdW 10.87156
Electrostatic -286.47904
RMS gradient = 4.50E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #5 32 45 0 1.236 1.233 0.003 0.005 9.420
O2 #2 N1 #5 32 45 0 1.237 1.233 0.004 0.013 9.420
O3 #3 N7 #11 32 45 0 1.237 1.233 0.004 0.011 9.420
O4 #4 N7 #11 32 45 0 1.236 1.233 0.003 0.007 9.420
N1 #5 N2 #6 45 40 0 1.338 1.356 -0.018 0.108 4.305
N2 #6 C1 #12 40 78 0 1.374 1.378 -0.004 0.006 5.900
N2 #6 H2 #15 40 28 0 1.005 1.018 -0.013 0.085 6.576
N3 #7 N4 #8 76 76 0 1.363 1.357 0.006 0.012 4.286
N3 #7 C1 #12 76 78 0 1.346 1.345 0.001 0.000 6.824
N4 #8 C2 #13 76 78 0 1.347 1.345 0.002 0.003 6.824
N5 #9 C1 #12 76 78 0 1.341 1.345 -0.004 0.009 6.824
N5 #9 C2 #13 76 78 0 1.338 1.345 -0.007 0.025 6.824
N6 #10 N7 #11 40 45 0 1.338 1.356 -0.018 0.108 4.305
N6 #10 C2 #13 40 78 0 1.375 1.378 -0.003 0.003 5.900
N6 #10 H1 #14 40 28 0 1.006 1.018 -0.012 0.070 6.576
TOTAL BOND STRAIN ENERGY = 0.4665
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 N1 #5 O2 32 45 32 0 126.363 128.036 -1.673 0.091 1.467
O1 N1 #5 N2 32 45 40 0 118.008 116.432 1.576 0.081 1.497
O2 N1 #5 N2 32 45 40 0 114.408 116.432 -2.024 0.136 1.497
N1 N2 #6 C1 45 40 78 0 109.274 105.678 3.596 0.390 1.410
N1 N2 #6 H2 45 40 28 0 115.438 120.000 -4.562 0.317 0.674
C1 N2 #6 H2 78 40 28 0 107.761 119.829 -12.068 2.139 0.618
N4 N3 #7 C1 76 76 78 0 107.085 103.519 3.566 0.406 1.493
N3 N4 #8 C2 76 76 78 0 107.178 103.519 3.659 0.427 1.493
C1 N5 #9 C2 78 76 78 0 107.329 109.421 -2.092 0.120 1.235
N7 N6 #10 C2 45 40 78 0 109.296 105.678 3.618 0.394 1.410
N7 N6 #10 H1 45 40 28 0 114.820 120.000 -5.180 0.411 0.674
C2 N6 #10 H1 78 40 28 0 107.496 119.829 -12.333 2.238 0.618
O3 N7 #11 O4 32 45 32 0 126.291 128.036 -1.745 0.099 1.467
O3 N7 #11 N6 32 45 40 0 114.396 116.432 -2.036 0.138 1.497
O4 N7 #11 N6 32 45 40 0 118.218 116.432 1.786 0.103 1.497
N2 C1 #12 N3 40 78 76 0 131.245 130.150 1.095 0.024 0.930
N2 C1 #12 N5 40 78 76 0 119.574 130.150 -10.576 2.449 0.930
N3 C1 #12 N5 76 78 76 0 109.176 113.179 -4.003 0.449 1.245
N4 C2 #13 N5 76 78 76 0 109.128 113.179 -4.051 0.461 1.245
N4 C2 #13 N6 76 78 40 0 120.303 130.150 -9.847 2.113 0.930
N5 C2 #13 N6 76 78 40 0 130.531 130.150 0.381 0.003 0.930
TOTAL ANGLE STRAIN ENERGY = 12.9902
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 N1 #5 O2 32 45 32 0 126.363 -1.673 0.003 -0.003 0.300
O2 N1 #5 O1 32 45 32 0 126.363 -1.673 0.004 -0.006 0.300
O1 N1 #5 N2 32 45 40 0 118.008 1.576 0.003 0.003 0.300
N2 N1 #5 O1 40 45 32 0 118.008 1.576 -0.018 -0.022 0.300
O2 N1 #5 N2 32 45 40 0 114.408 -2.024 0.004 -0.007 0.300
N2 N1 #5 O2 40 45 32 0 114.408 -2.024 -0.018 0.028 0.300
N1 N2 #6 C1 45 40 78 0 109.274 3.596 -0.018 -0.050 0.300
C1 N2 #6 N1 78 40 45 0 109.274 3.596 -0.004 -0.010 0.300
N1 N2 #6 H2 45 40 28 0 115.438 -4.562 -0.018 0.063 0.300
H2 N2 #6 N1 28 40 45 0 115.438 -4.562 -0.013 0.015 0.100
C1 N2 #6 H2 78 40 28 0 107.761 -12.068 -0.004 0.034 0.300
H2 N2 #6 C1 28 40 78 0 107.761 -12.068 -0.013 0.040 0.100
N4 N3 #7 C1 76 76 78 0 107.085 3.566 0.006 0.017 0.300
C1 N3 #7 N4 78 76 76 0 107.085 3.566 0.001 0.003 0.300
N3 N4 #8 C2 76 76 78 0 107.178 3.659 0.006 0.017 0.300
C2 N4 #8 N3 78 76 76 0 107.178 3.659 0.002 0.007 0.300
C1 N5 #9 C2 78 76 78 0 107.329 -2.092 -0.004 0.007 0.300
C2 N5 #9 C1 78 76 78 0 107.329 -2.092 -0.007 0.011 0.300
N7 N6 #10 C2 45 40 78 0 109.296 3.618 -0.018 -0.050 0.300
C2 N6 #10 N7 78 40 45 0 109.296 3.618 -0.003 -0.008 0.300
N7 N6 #10 H1 45 40 28 0 114.820 -5.180 -0.018 0.072 0.300
H1 N6 #10 N7 28 40 45 0 114.820 -5.180 -0.012 0.016 0.100
C2 N6 #10 H1 78 40 28 0 107.496 -12.333 -0.003 0.026 0.300
H1 N6 #10 C2 28 40 78 0 107.496 -12.333 -0.012 0.037 0.100
O3 N7 #11 O4 32 45 32 0 126.291 -1.745 0.004 -0.005 0.300
O4 N7 #11 O3 32 45 32 0 126.291 -1.745 0.003 -0.004 0.300
O3 N7 #11 N6 32 45 40 0 114.396 -2.036 0.004 -0.006 0.300
N6 N7 #11 O3 40 45 32 0 114.396 -2.036 -0.018 0.028 0.300
O4 N7 #11 N6 32 45 40 0 118.218 1.786 0.003 0.004 0.300
N6 N7 #11 O4 40 45 32 0 118.218 1.786 -0.018 -0.025 0.300
N2 C1 #12 N3 40 78 76 0 131.245 1.095 -0.004 -0.003 0.300
N3 C1 #12 N2 76 78 40 0 131.245 1.095 0.001 0.001 0.300
N2 C1 #12 N5 40 78 76 0 119.574 -10.576 -0.004 0.030 0.300
N5 C1 #12 N2 76 78 40 0 119.574 -10.576 -0.004 0.034 0.300
N3 C1 #12 N5 76 78 76 0 109.176 -4.003 0.001 -0.003 0.300
N5 C1 #12 N3 76 78 76 0 109.176 -4.003 -0.004 0.013 0.300
N4 C2 #13 N5 76 78 76 0 109.128 -4.051 0.002 -0.007 0.300
N5 C2 #13 N4 76 78 76 0 109.128 -4.051 -0.007 0.022 0.300
N4 C2 #13 N6 76 78 40 0 120.303 -9.847 0.002 -0.018 0.300
N6 C2 #13 N4 40 78 76 0 120.303 -9.847 -0.003 0.021 0.300
N5 C2 #13 N6 76 78 40 0 130.531 0.381 -0.007 -0.002 0.300
N6 C2 #13 N5 40 78 76 0 130.531 0.381 -0.003 -0.001 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3185
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 O2 N2 #6 32 45 32 40 11.791 0.457 0.150
O1 N1 N2 O2 #2 32 45 40 32 -10.742 0.379 0.150
O2 N1 N2 O1 #1 32 45 40 32 10.411 0.356 0.150
N1 N2 C1 H2 #15 45 40 78 28 50.268 -0.277 -0.005
N1 N2 H2 C1 #12 45 40 28 78 -53.502 -0.314 -0.005
C1 N2 H2 N1 #5 78 40 28 45 49.665 -0.270 -0.005
N7 N6 C2 H1 #14 45 40 78 28 -51.185 -0.287 -0.005
N7 N6 H1 C2 #13 45 40 28 78 54.119 -0.321 -0.005
C2 N6 H1 N7 #11 78 40 28 45 -50.450 -0.279 -0.005
O3 N7 O4 N6 #10 32 45 32 40 11.155 0.409 0.150
O3 N7 N6 O4 #4 32 45 40 32 -9.859 0.320 0.150
O4 N7 N6 O3 #3 32 45 40 32 10.193 0.342 0.150
N2 C1 N3 N5 #9 40 78 76 76 -0.763 0.001 0.045
N2 C1 N5 N3 #7 40 78 76 76 0.660 0.000 0.045
N3 C1 N5 N2 #6 76 78 76 40 -0.608 0.000 0.045
N4 C2 N5 N6 #10 76 78 76 40 -1.743 0.003 0.045
N4 C2 N6 N5 #9 76 78 40 76 1.908 0.004 0.045
N5 C2 N6 N4 #8 76 78 40 76 -2.167 0.005 0.045
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5278
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #5 N2 #6 C1 32 45 40 78 0 -85.699 3.580 0.000 3.600 0.000
O1 N1 #5 N2 #6 H2 32 45 40 28 0 152.688 0.758 0.000 3.600 0.000
O2 N1 #5 N2 #6 C1 32 45 40 78 0 106.111 3.323 0.000 3.600 0.000
O2 N1 #5 N2 #6 H2 32 45 40 28 0 -15.502 0.257 0.000 3.600 0.000
O3 N7 #11 N6 #10 C2 32 45 40 78 0 -106.697 3.303 0.000 3.600 0.000
O3 N7 #11 N6 #10 H1 32 45 40 28 0 14.158 0.215 0.000 3.600 0.000
O4 N7 #11 N6 #10 C2 32 45 40 78 0 84.508 3.567 0.000 3.600 0.000
O4 N7 #11 N6 #10 H1 32 45 40 28 0 -154.637 0.661 0.000 3.600 0.000
N1 N2 #6 C1 #12 N3 45 40 78 76 0 35.267 1.200 0.000 3.600 0.000
N1 N2 #6 C1 #12 N5 45 40 78 76 0 -145.610 1.148 0.000 3.600 0.000
N2 C1 #12 N3 #7 N4 40 78 76 76 0 -178.240 0.003 0.000 3.600 0.000
N2 C1 #12 N5 #9 C2 40 78 76 78 0 179.861 0.000 0.000 3.600 0.000
N3 N4 #8 C2 #13 N5 76 76 78 76 0 2.833 0.009 0.000 3.600 0.000
N3 N4 #8 C2 #13 N6 76 76 78 40 0 -179.186 0.001 0.000 3.600 0.000
N3 C1 #12 N2 #6 H2 76 78 40 28 0 161.412 0.366 0.000 3.600 0.000
N3 C1 #12 N5 #9 C2 76 78 76 78 0 -0.838 0.001 0.000 3.600 0.000
N4 N3 #7 C1 #12 N5 76 76 78 76 0 2.569 0.007 0.000 3.600 0.000
N4 C2 #13 N5 #9 C1 76 78 76 78 0 -1.261 0.002 0.000 3.600 0.000
N4 C2 #13 N6 #10 N7 76 78 40 45 0 141.270 1.409 0.000 3.600 0.000
N4 C2 #13 N6 #10 H1 76 78 40 28 0 16.052 0.275 0.000 3.600 0.000
N5 C1 #12 N2 #6 H2 76 78 40 28 0 -19.466 0.400 0.000 3.600 0.000
N5 C2 #13 N6 #10 N7 76 78 40 45 0 -41.240 1.564 0.000 3.600 0.000
N5 C2 #13 N6 #10 H1 76 78 40 28 0 -166.458 0.197 0.000 3.600 0.000
N6 C2 #13 N5 #9 C1 40 78 76 78 0 -178.967 0.001 0.000 3.600 0.000
C1 N3 #7 N4 #8 C2 78 76 76 78 0 -3.285 0.012 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 22.2596
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-253.384 10.872 23.293 -12.422 -286.479 22.224
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #7 O1 #1 3.035 0.585 1.261 -0.677 36.377 3.877 0.069
N3 #7 O2 #2 3.671 -0.060 0.138 -0.198 30.166 3.877 0.069
N3 #7 N1 #5 2.800 2.915 4.478 -1.563 -59.305 4.050 0.072
N4 #8 O1 #1 4.394 -0.047 0.013 -0.061 25.255 3.877 0.069
N4 #8 O3 #3 3.928 -0.069 0.058 -0.127 28.213 3.877 0.069
N4 #8 O4 #4 4.195 -0.058 0.025 -0.083 26.441 3.877 0.069
N4 #8 N1 #5 4.047 -0.072 0.073 -0.145 -54.996 4.050 0.072
N4 #8 N2 #6 3.534 0.005 0.317 -0.312 22.581 3.986 0.071
N5 #9 O1 #1 4.196 -0.058 0.025 -0.082 39.313 3.877 0.069
N5 #9 O2 #2 3.952 -0.068 0.054 -0.122 41.714 3.877 0.069
N5 #9 O3 #3 3.717 -0.064 0.118 -0.182 44.314 3.877 0.069
N5 #9 O4 #4 3.014 0.652 1.361 -0.709 54.483 3.877 0.069
N5 #9 N1 #5 3.394 0.166 0.620 -0.455 -72.972 4.050 0.072
N6 #10 N3 #7 3.489 0.031 0.371 -0.340 22.874 3.986 0.071
N7 #11 N3 #7 4.313 -0.064 0.032 -0.095 -51.647 4.050 0.072
N7 #11 N4 #8 3.387 0.174 0.635 -0.461 -49.168 4.050 0.072
N7 #11 N5 #9 2.813 2.769 4.285 -1.515 -87.778 4.050 0.072
C1 #12 O1 #1 2.878 1.462 2.467 -1.005 -32.255 3.955 0.064
C1 #12 O2 #2 3.011 0.820 1.573 -0.753 -30.858 3.955 0.064
C1 #12 O4 #4 4.348 -0.050 0.019 -0.069 -28.638 3.955 0.064
C1 #12 N6 #10 3.511 0.054 0.401 -0.347 -25.504 4.055 0.068
C1 #12 N7 #11 4.037 -0.069 0.088 -0.157 61.860 4.115 0.069
C2 #13 O3 #3 3.016 0.800 1.545 -0.745 -30.804 3.955 0.064
C2 #13 O4 #4 2.872 1.501 2.520 -1.019 -32.324 3.955 0.064
C2 #13 N1 #5 4.305 -0.064 0.039 -0.103 58.059 4.115 0.069
C2 #13 N2 #6 3.458 0.096 0.479 -0.383 -25.891 4.055 0.068
H1 #14 O3 #3 2.295 -0.011 0.053 -0.064 -22.095 2.494 0.019
H1 #14 N4 #8 2.385 -0.001 0.069 -0.070 -26.597 2.674 0.017
H2 #15 O2 #2 2.307 -0.012 0.050 -0.062 -21.976 2.494 0.019
H2 #15 N5 #9 2.379 0.000 0.071 -0.072 -39.651 2.674 0.017
H2 #15 C2 #13 3.664 -0.027 0.012 -0.039 26.087 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5,8-DIHYDRO-2-METHYL-5,8-METHANO-1H-(1,2,4)TRIAZOLO(1,2-A)P 981051411
New Structure Name/Conformational Index: DUBNET
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 4
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 2 has 4 PI electrons
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O
N3 #5 NC=O C1 #6 CR C2 #7 C=C C3 #8 C=C
C4 #9 CR C5 #10 CR C6 #11 CONN C7 #12 CONN
C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H51 #18 HC H52 #19 HC H81 #20 HC
H82 #21 HC H83 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10
N3 #5 10 C1 #6 1 C2 #7 2 C3 #8 2
C4 #9 1 C5 #10 1 C6 #11 3 C7 #12 3
C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H51 #18 5 H52 #19 5 H81 #20 5
H82 #21 5 H83 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000
H82 #21 0.000 H83 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.360 N2 #4 -0.420
N3 #5 -0.360 C1 #6 0.438 C2 #7 -0.288 C3 #8 -0.288
C4 #9 0.438 C5 #10 0.000 C6 #11 0.690 C7 #12 0.690
C8 #13 0.300 H1 #14 0.000 H2 #15 0.150 H3 #16 0.150
H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000
H82 #21 0.000 H83 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -20.67228
Bond Stretching 4.37471
Angle Bending 42.50237
Out-of-Plane Bending -5.83735
Stretch-Bend -5.17169
Bond Torsion
Rotatable Bonds -2.25433
Ring Bonds 6.73035
Total Torsion 4.47602
Nonbonded
vdW Repulsion 34.94009
vdW Attraction -20.92488
Net vdW 14.01521
Electrostatic -75.03155
RMS gradient = 3.29E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C6 #11 7 3 0 1.222 1.222 0.000 0.000 12.950
O2 #2 C7 #12 7 3 0 1.222 1.222 0.000 0.000 12.950
N1 #3 N3 #5 10 10 0 1.437 1.374 0.063 0.995 3.977
N1 #3 C1 #6 10 1 0 1.477 1.436 0.041 0.509 4.664
N1 #3 C6 #11 10 3 0 1.399 1.369 0.030 0.363 5.829
N2 #4 C6 #11 10 3 0 1.388 1.369 0.019 0.140 5.829
N2 #4 C7 #12 10 3 0 1.388 1.369 0.019 0.142 5.829
N2 #4 C8 #13 10 1 0 1.438 1.436 0.002 0.001 4.664
N3 #5 C4 #9 10 1 0 1.477 1.436 0.041 0.510 4.664
N3 #5 C7 #12 10 3 0 1.399 1.369 0.030 0.362 5.829
C1 #6 C2 #7 1 2 0 1.517 1.482 0.035 0.372 4.539
C1 #6 C5 #10 1 1 0 1.537 1.508 0.029 0.241 4.258
C1 #6 H1 #14 1 5 0 1.090 1.093 -0.003 0.004 4.766
C2 #7 C3 #8 2 2 0 1.345 1.333 0.012 0.095 9.505
C2 #7 H2 #15 2 5 0 1.079 1.083 -0.004 0.006 5.170
C3 #8 C4 #9 2 1 0 1.517 1.482 0.035 0.373 4.539
C3 #8 H3 #16 2 5 0 1.079 1.083 -0.004 0.006 5.170
C4 #9 C5 #10 1 1 0 1.537 1.508 0.029 0.240 4.258
C4 #9 H4 #17 1 5 0 1.090 1.093 -0.003 0.004 4.766
C5 #10 H51 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #10 H52 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #13 H81 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #13 H82 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #13 H83 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 4.3747
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N3 N1 #3 C1 10 10 1 0 105.388 111.009 -5.621 0.898 1.247
N3 N1 #3 C6 10 10 3 0 107.169 115.377 -8.208 1.849 1.184
C1 N1 #3 C6 1 10 3 0 125.031 119.600 5.431 0.511 0.821
C6 N2 #4 C7 3 10 3 0 109.253 120.274 -11.021 2.033 0.709
C6 N2 #4 C8 3 10 1 0 122.558 119.600 2.958 0.154 0.821
C7 N2 #4 C8 3 10 1 0 122.555 119.600 2.955 0.154 0.821
N1 N3 #5 C4 10 10 1 0 105.387 111.009 -5.622 0.898 1.247
N1 N3 #5 C7 10 10 3 0 107.177 115.377 -8.200 1.845 1.184
C4 N3 #5 C7 1 10 3 0 125.032 119.600 5.432 0.511 0.821
N1 C1 #6 C2 10 1 2 0 107.452 107.963 -0.511 0.007 1.160
N1 C1 #6 C5 10 1 1 0 100.063 109.960 -9.897 2.410 1.050
N1 C1 #6 H1 10 1 5 0 114.132 107.646 6.486 0.652 0.740
C2 C1 #6 C5 2 1 1 0 98.526 109.445 -10.919 2.070 0.736
C2 C1 #6 H1 2 1 5 0 116.811 110.292 6.519 0.562 0.632
C5 C1 #6 H1 1 1 5 0 117.540 110.549 6.991 0.648 0.636
C1 C2 #7 C3 1 2 2 0 106.774 122.141 -15.367 3.852 0.672
C1 C2 #7 H2 1 2 5 0 125.699 120.108 5.591 0.294 0.446
C3 C2 #7 H2 2 2 5 0 127.426 121.004 6.422 0.462 0.535
C2 C3 #8 C4 2 2 1 0 106.766 122.141 -15.375 3.856 0.672
C2 C3 #8 H3 2 2 5 0 127.435 121.004 6.431 0.463 0.535
C4 C3 #8 H3 1 2 5 0 125.699 120.108 5.591 0.294 0.446
N3 C4 #9 C3 10 1 2 0 107.448 107.963 -0.515 0.007 1.160
N3 C4 #9 C5 10 1 1 0 100.064 109.960 -9.896 2.410 1.050
N3 C4 #9 H4 10 1 5 0 114.127 107.646 6.481 0.651 0.740
C3 C4 #9 C5 2 1 1 0 98.530 109.445 -10.915 2.069 0.736
C3 C4 #9 H4 2 1 5 0 116.812 110.292 6.520 0.562 0.632
C5 C4 #9 H4 1 1 5 0 117.544 110.549 6.995 0.649 0.636
C1 C5 #10 C4 1 1 1 0 92.498 109.608 -17.110 6.114 0.851
C1 C5 #10 H51 1 1 5 0 112.734 110.549 2.185 0.066 0.636
C1 C5 #10 H52 1 1 5 0 114.225 110.549 3.676 0.184 0.636
C4 C5 #10 H51 1 1 5 0 112.729 110.549 2.180 0.065 0.636
C4 C5 #10 H52 1 1 5 0 114.227 110.549 3.678 0.184 0.636
H51 C5 #10 H52 5 1 5 0 109.631 108.836 0.795 0.007 0.516
O1 C6 #11 N1 7 3 10 0 125.913 127.152 -1.239 0.031 0.907
O1 C6 #11 N2 7 3 10 0 126.887 127.152 -0.265 0.001 0.907
N1 C6 #11 N2 10 3 10 0 106.867 114.923 -8.056 2.422 1.612
O2 C7 #12 N2 7 3 10 0 126.886 127.152 -0.266 0.001 0.907
O2 C7 #12 N3 7 3 10 0 125.920 127.152 -1.232 0.030 0.907
N2 C7 #12 N3 10 3 10 0 106.862 114.923 -8.061 2.425 1.612
N2 C8 #13 H81 10 1 5 0 108.739 107.646 1.093 0.019 0.740
N2 C8 #13 H82 10 1 5 0 109.874 107.646 2.228 0.079 0.740
N2 C8 #13 H83 10 1 5 0 109.874 107.646 2.228 0.079 0.740
H81 C8 #13 H82 5 1 5 0 109.027 108.836 0.191 0.000 0.516
H81 C8 #13 H83 5 1 5 0 109.019 108.836 0.183 0.000 0.516
H82 C8 #13 H83 5 1 5 0 110.276 108.836 1.440 0.023 0.516
TOTAL ANGLE STRAIN ENERGY = 42.5024
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N3 N1 #3 C1 10 10 1 0 105.388 -5.621 0.063 -0.266 0.300
C1 N1 #3 N3 1 10 10 0 105.388 -5.621 0.041 -0.172 0.300
N3 N1 #3 C6 10 10 3 0 107.169 -8.208 0.063 -0.388 0.300
C6 N1 #3 N3 3 10 10 0 107.169 -8.208 0.030 -0.188 0.300
C1 N1 #3 C6 1 10 3 0 125.031 5.431 0.041 -0.012 -0.021
C6 N1 #3 C1 3 10 1 0 125.031 5.431 0.030 0.141 0.340
C6 N2 #4 C7 3 10 3 0 109.253 -11.021 0.019 0.113 -0.219
C7 N2 #4 C6 3 10 3 0 109.253 -11.021 0.019 0.114 -0.219
C6 N2 #4 C8 3 10 1 0 122.558 2.958 0.019 0.047 0.340
C8 N2 #4 C6 1 10 3 0 122.558 2.958 0.002 0.000 -0.021
C7 N2 #4 C8 3 10 1 0 122.555 2.955 0.019 0.047 0.340
C8 N2 #4 C7 1 10 3 0 122.555 2.955 0.002 0.000 -0.021
N1 N3 #5 C4 10 10 1 0 105.387 -5.622 0.063 -0.266 0.300
C4 N3 #5 N1 1 10 10 0 105.387 -5.622 0.041 -0.172 0.300
N1 N3 #5 C7 10 10 3 0 107.177 -8.200 0.063 -0.387 0.300
C7 N3 #5 N1 3 10 10 0 107.177 -8.200 0.030 -0.187 0.300
C4 N3 #5 C7 1 10 3 0 125.032 5.432 0.041 -0.012 -0.021
C7 N3 #5 C4 3 10 1 0 125.032 5.432 0.030 0.140 0.340
N1 C1 #6 C2 10 1 2 0 107.452 -0.511 0.041 -0.016 0.300
C2 C1 #6 N1 2 1 10 0 107.452 -0.511 0.035 -0.013 0.300
N1 C1 #6 C5 10 1 1 0 100.063 -9.897 0.041 -0.341 0.338
C5 C1 #6 N1 1 1 10 0 100.063 -9.897 0.029 -0.134 0.187
N1 C1 #6 H1 10 1 5 0 114.132 6.486 0.041 0.172 0.261
H1 C1 #6 N1 5 1 10 0 114.132 6.486 -0.003 -0.002 0.043
C2 C1 #6 C5 2 1 1 0 98.526 -10.919 0.035 -0.189 0.197
C5 C1 #6 C2 1 1 2 0 98.526 -10.919 0.029 -0.108 0.136
C2 C1 #6 H1 2 1 5 0 116.811 6.519 0.035 0.134 0.234
H1 C1 #6 C2 5 1 2 0 116.811 6.519 -0.003 -0.005 0.088
C5 C1 #6 H1 1 1 5 0 117.540 6.991 0.029 0.115 0.227
H1 C1 #6 C5 5 1 1 0 117.540 6.991 -0.003 -0.004 0.070
C1 C2 #7 C3 1 2 2 0 106.774 -15.367 0.035 -0.274 0.203
C3 C2 #7 C1 2 2 1 0 106.774 -15.367 0.012 -0.095 0.207
C1 C2 #7 H2 1 2 5 0 125.699 5.591 0.035 0.106 0.215
H2 C2 #7 C1 5 2 1 0 125.699 5.591 -0.004 -0.007 0.128
C3 C2 #7 H2 2 2 5 0 127.426 6.422 0.012 0.040 0.207
H2 C2 #7 C3 5 2 2 0 127.426 6.422 -0.004 -0.010 0.157
C2 C3 #8 C4 2 2 1 0 106.766 -15.375 0.012 -0.095 0.207
C4 C3 #8 C2 1 2 2 0 106.766 -15.375 0.035 -0.274 0.203
C2 C3 #8 H3 2 2 5 0 127.435 6.431 0.012 0.040 0.207
H3 C3 #8 C2 5 2 2 0 127.435 6.431 -0.004 -0.010 0.157
C4 C3 #8 H3 1 2 5 0 125.699 5.591 0.035 0.106 0.215
H3 C3 #8 C4 5 2 1 0 125.699 5.591 -0.004 -0.007 0.128
N3 C4 #9 C3 10 1 2 0 107.448 -0.515 0.041 -0.016 0.300
C3 C4 #9 N3 2 1 10 0 107.448 -0.515 0.035 -0.014 0.300
N3 C4 #9 C5 10 1 1 0 100.064 -9.896 0.041 -0.341 0.338
C5 C4 #9 N3 1 1 10 0 100.064 -9.896 0.029 -0.134 0.187
N3 C4 #9 H4 10 1 5 0 114.127 6.481 0.041 0.172 0.261
H4 C4 #9 N3 5 1 10 0 114.127 6.481 -0.003 -0.002 0.043
C3 C4 #9 C5 2 1 1 0 98.530 -10.915 0.035 -0.189 0.197
C5 C4 #9 C3 1 1 2 0 98.530 -10.915 0.029 -0.107 0.136
C3 C4 #9 H4 2 1 5 0 116.812 6.520 0.035 0.134 0.234
H4 C4 #9 C3 5 1 2 0 116.812 6.520 -0.003 -0.005 0.088
C5 C4 #9 H4 1 1 5 0 117.544 6.995 0.029 0.115 0.227
H4 C4 #9 C5 5 1 1 0 117.544 6.995 -0.003 -0.004 0.070
C1 C5 #10 C4 1 1 1 0 92.498 -17.110 0.029 -0.256 0.206
C4 C5 #10 C1 1 1 1 0 92.498 -17.110 0.029 -0.255 0.206
C1 C5 #10 H51 1 1 5 0 112.734 2.185 0.029 0.036 0.227
H51 C5 #10 C1 5 1 1 0 112.734 2.185 0.004 0.001 0.070
C1 C5 #10 H52 1 1 5 0 114.225 3.676 0.029 0.061 0.227
H52 C5 #10 C1 5 1 1 0 114.225 3.676 0.004 0.003 0.070
C4 C5 #10 H51 1 1 5 0 112.729 2.180 0.029 0.036 0.227
H51 C5 #10 C4 5 1 1 0 112.729 2.180 0.004 0.001 0.070
C4 C5 #10 H52 1 1 5 0 114.227 3.678 0.029 0.060 0.227
H52 C5 #10 C4 5 1 1 0 114.227 3.678 0.004 0.003 0.070
H51 C5 #10 H52 5 1 5 0 109.631 0.795 0.004 0.001 0.115
H52 C5 #10 H51 5 1 5 0 109.631 0.795 0.004 0.001 0.115
O1 C6 #11 N1 7 3 10 0 125.913 -1.239 0.000 -0.001 0.771
N1 C6 #11 O1 10 3 7 0 125.913 -1.239 0.030 -0.033 0.353
O1 C6 #11 N2 7 3 10 0 126.887 -0.265 0.000 0.000 0.771
N2 C6 #11 O1 10 3 7 0 126.887 -0.265 0.019 -0.004 0.353
N1 C6 #11 N2 10 3 10 0 106.867 -8.056 0.030 -0.645 1.050
N2 C6 #11 N1 10 3 10 0 106.867 -8.056 0.019 -0.396 1.050
O2 C7 #12 N2 7 3 10 0 126.886 -0.266 0.000 0.000 0.771
N2 C7 #12 O2 10 3 7 0 126.886 -0.266 0.019 -0.004 0.353
O2 C7 #12 N3 7 3 10 0 125.920 -1.232 0.000 -0.001 0.771
N3 C7 #12 O2 10 3 7 0 125.920 -1.232 0.030 -0.033 0.353
N2 C7 #12 N3 10 3 10 0 106.862 -8.061 0.019 -0.399 1.050
N3 C7 #12 N2 10 3 10 0 106.862 -8.061 0.030 -0.643 1.050
N2 C8 #13 H81 10 1 5 0 108.739 1.093 0.002 0.001 0.261
H81 C8 #13 N2 5 1 10 0 108.739 1.093 0.001 0.000 0.043
N2 C8 #13 H82 10 1 5 0 109.874 2.228 0.002 0.002 0.261
H82 C8 #13 N2 5 1 10 0 109.874 2.228 0.000 0.000 0.043
N2 C8 #13 H83 10 1 5 0 109.874 2.228 0.002 0.002 0.261
H83 C8 #13 N2 5 1 10 0 109.874 2.228 0.000 0.000 0.043
H81 C8 #13 H82 5 1 5 0 109.027 0.191 0.001 0.000 0.115
H82 C8 #13 H81 5 1 5 0 109.027 0.191 0.000 0.000 0.115
H81 C8 #13 H83 5 1 5 0 109.019 0.183 0.001 0.000 0.115
H83 C8 #13 H81 5 1 5 0 109.019 0.183 0.000 0.000 0.115
H82 C8 #13 H83 5 1 5 0 110.276 1.440 0.000 0.000 0.115
H83 C8 #13 H82 5 1 5 0 110.276 1.440 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -5.1717
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N3 N1 C1 C6 #11 10 10 1 3 42.421 -0.789 -0.020
N3 N1 C6 C1 #6 10 10 3 1 -42.901 -0.807 -0.020
C1 N1 C6 N3 #5 1 10 3 10 52.588 -1.213 -0.020
C6 N2 C7 C8 #13 3 10 3 1 -21.633 -0.205 -0.020
C6 N2 C8 C7 #12 3 10 1 3 24.390 -0.261 -0.020
C7 N2 C8 C6 #11 3 10 1 3 -24.389 -0.261 -0.020
N1 N3 C4 C7 #12 10 10 1 3 -42.414 -0.789 -0.020
N1 N3 C7 C4 #9 10 10 3 1 42.896 -0.807 -0.020
C4 N3 C7 N1 #3 1 10 3 10 -52.579 -1.212 -0.020
C1 C2 C3 H2 #15 1 2 2 5 2.790 0.002 0.013
C1 C2 H2 C3 #8 1 2 5 2 -3.290 0.003 0.013
C3 C2 H2 C1 #6 2 2 5 1 3.364 0.003 0.013
C2 C3 C4 H3 #16 2 2 1 5 2.786 0.002 0.013
C2 C3 H3 C4 #9 2 2 5 1 -3.360 0.003 0.013
C4 C3 H3 C2 #7 1 2 5 2 3.285 0.003 0.013
O1 C6 N1 N2 #4 7 3 10 10 -6.001 0.089 0.113
O1 C6 N2 N1 #3 7 3 10 10 6.077 0.091 0.113
N1 C6 N2 O1 #1 10 3 10 7 -5.076 0.064 0.113
O2 C7 N2 N3 #5 7 3 10 10 -6.070 0.091 0.113
O2 C7 N3 N2 #4 7 3 10 10 5.995 0.089 0.113
N2 C7 N3 O2 #2 10 3 10 7 -5.070 0.064 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = -5.8374
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C6 #11 N1 #3 N3 7 3 10 10 0 163.954 0.458 0.000 6.000 0.000
O1 C6 #11 N1 #3 C1 7 3 10 1 0 40.190 2.304 -0.319 6.294 -0.147
O1 C6 #11 N2 #4 C7 7 3 10 3 0 -157.378 -0.102 0.776 -0.585 -0.145
O1 C6 #11 N2 #4 C8 7 3 10 1 0 -3.316 -0.444 -0.319 6.294 -0.147
O2 C7 #12 N2 #4 C6 7 3 10 3 0 157.386 -0.102 0.776 -0.585 -0.145
O2 C7 #12 N2 #4 C8 7 3 10 1 0 3.323 -0.443 -0.319 6.294 -0.147
O2 C7 #12 N3 #5 N1 7 3 10 10 0 -163.962 0.458 0.000 6.000 0.000
O2 C7 #12 N3 #5 C4 7 3 10 1 0 -40.191 2.304 -0.319 6.294 -0.147
N1 N3 #5 C4 #9 C3 10 10 1 2 0 66.414 0.008 0.000 0.000 0.300
N1 N3 #5 C4 #9 C5 10 10 1 1 5 -35.924 0.000 0.000 0.000 0.000
N1 N3 #5 C4 #9 H4 10 10 1 5 0 -162.374 0.059 0.000 0.000 0.300
N1 N3 #5 C7 #12 N2 10 10 3 10 0 9.773 0.173 0.000 6.000 0.000
N1 C1 #6 C2 #7 C3 10 1 2 2 0 67.340 -0.024 0.000 0.000 -0.650
N1 C1 #6 C2 #7 H2 10 1 2 5 0 -109.223 0.000 0.000 0.000 0.000
N1 C1 #6 C5 #10 C4 10 1 1 1 5 -54.896 -0.351 0.200 -0.800 1.500
N1 C1 #6 C5 #10 H51 10 1 1 5 0 61.055 0.000 0.000 0.000 0.427
N1 C1 #6 C5 #10 H52 10 1 1 5 0 -172.933 0.014 0.000 0.000 0.427
N1 C6 #11 N2 #4 C7 10 3 10 3 0 16.271 0.471 0.000 6.000 0.000
N1 C6 #11 N2 #4 C8 10 3 10 1 0 170.333 0.169 0.000 6.000 0.000
N2 C6 #11 N1 #3 N3 10 3 10 10 0 -9.775 0.173 0.000 6.000 0.000
N2 C6 #11 N1 #3 C1 10 3 10 1 0 -133.539 3.153 0.000 6.000 0.000
N2 C7 #12 N3 #5 C4 10 3 10 1 0 133.544 3.152 0.000 6.000 0.000
N3 N1 #3 C1 #6 C2 10 10 1 2 0 -66.405 0.008 0.000 0.000 0.300
N3 N1 #3 C1 #6 C5 10 10 1 1 5 35.931 0.000 0.000 0.000 0.000
N3 N1 #3 C1 #6 H1 10 10 1 5 0 162.376 0.059 0.000 0.000 0.300
N3 C4 #9 C3 #8 C2 10 1 2 2 0 -67.345 -0.024 0.000 0.000 -0.650
N3 C4 #9 C3 #8 H3 10 1 2 5 0 109.224 0.000 0.000 0.000 0.000
N3 C4 #9 C5 #10 C1 10 1 1 1 5 54.892 -0.351 0.200 -0.800 1.500
N3 C4 #9 C5 #10 H51 10 1 1 5 0 -61.063 0.000 0.000 0.000 0.427
N3 C4 #9 C5 #10 H52 10 1 1 5 0 172.927 0.014 0.000 0.000 0.427
N3 C7 #12 N2 #4 C6 10 3 10 3 0 -16.270 0.471 0.000 6.000 0.000
N3 C7 #12 N2 #4 C8 10 3 10 1 0 -170.333 0.169 0.000 6.000 0.000
C1 N1 #3 N3 #5 C4 1 10 10 1 5 -0.005 0.000 0.000 0.000 0.000
C1 N1 #3 N3 #5 C7 1 10 10 3 0 135.087 0.000 0.000 0.000 0.000
C1 C2 #7 C3 #8 C4 1 2 2 1 5 0.003 0.000 0.000 12.000 0.000
C1 C2 #7 C3 #8 H3 1 2 2 5 0 -176.488 0.045 0.000 12.000 0.000
C1 C5 #10 C4 #9 C3 1 1 1 2 5 -54.653 -0.345 0.200 -0.800 1.500
C1 C5 #10 C4 #9 H4 1 1 1 5 0 179.003 0.000 0.639 -0.630 0.264
C2 C1 #6 N1 #3 C6 2 1 10 3 0 58.126 0.002 0.000 0.000 1.000
C2 C1 #6 C5 #10 C4 2 1 1 1 5 54.653 -0.345 0.200 -0.800 1.500
C2 C1 #6 C5 #10 H51 2 1 1 5 0 170.604 0.000 0.321 -0.411 0.144
C2 C1 #6 C5 #10 H52 2 1 1 5 0 -63.385 -0.095 0.321 -0.411 0.144
C2 C3 #8 C4 #9 C5 2 2 1 1 5 36.092 -0.223 0.000 0.000 -0.650
C2 C3 #8 C4 #9 H4 2 2 1 5 0 162.943 -0.124 0.501 -0.410 -0.535
C3 C2 #7 C1 #6 C5 2 2 1 1 5 -36.095 -0.223 0.000 0.000 -0.650
C3 C2 #7 C1 #6 H1 2 2 1 5 0 -162.936 -0.124 0.501 -0.410 -0.535
C3 C4 #9 N3 #5 C7 2 1 10 3 0 -58.127 0.002 0.000 0.000 1.000
C3 C4 #9 C5 #10 H51 2 1 1 5 0 -170.607 0.000 0.321 -0.411 0.144
C3 C4 #9 C5 #10 H52 2 1 1 5 0 63.382 -0.095 0.321 -0.411 0.144
C4 N3 #5 N1 #3 C6 1 10 10 3 0 -135.091 0.000 0.000 0.000 0.000
C4 C3 #8 C2 #7 H2 1 2 2 5 0 176.489 0.045 0.000 12.000 0.000
C4 C5 #10 C1 #6 H1 1 1 1 5 0 -179.009 0.000 0.639 -0.630 0.264
C5 C1 #6 N1 #3 C6 1 1 10 3 0 160.461 0.275 -1.027 0.694 0.948
C5 C1 #6 C2 #7 H2 1 1 2 5 0 147.342 0.210 0.075 0.000 0.358
C5 C4 #9 N3 #5 C7 1 1 10 3 0 -160.466 0.275 -1.027 0.694 0.948
C5 C4 #9 C3 #8 H3 1 1 2 5 0 -147.339 0.210 0.075 0.000 0.358
C6 N1 #3 N3 #5 C7 3 10 10 3 0 0.000 0.000 0.000 0.000 0.000
C6 N1 #3 C1 #6 H1 3 10 1 5 0 -73.093 -0.105 -2.099 1.363 0.021
C6 N2 #4 C8 #13 H81 3 10 1 5 0 -75.337 -0.036 -2.099 1.363 0.021
C6 N2 #4 C8 #13 H82 3 10 1 5 0 43.918 -1.146 -2.099 1.363 0.021
C6 N2 #4 C8 #13 H83 3 10 1 5 0 165.418 0.056 -2.099 1.363 0.021
C7 N2 #4 C8 #13 H81 3 10 1 5 0 75.328 -0.037 -2.099 1.363 0.021
C7 N2 #4 C8 #13 H82 3 10 1 5 0 -165.417 0.056 -2.099 1.363 0.021
C7 N2 #4 C8 #13 H83 3 10 1 5 0 -43.917 -1.146 -2.099 1.363 0.021
C7 N3 #5 C4 #9 H4 3 10 1 5 0 73.084 -0.105 -2.099 1.363 0.021
H1 C1 #6 C2 #7 H2 5 1 2 5 0 20.500 -0.381 -0.523 -0.228 0.208
H1 C1 #6 C5 #10 H51 5 1 1 5 0 -63.058 -0.893 0.284 -1.386 0.314
H1 C1 #6 C5 #10 H52 5 1 1 5 0 62.954 -0.891 0.284 -1.386 0.314
H2 C2 #7 C3 #8 H3 5 2 2 5 0 -0.002 0.000 0.000 12.000 0.000
H3 C3 #8 C4 #9 H4 5 2 1 5 0 -20.488 -0.381 -0.523 -0.228 0.208
H4 C4 #9 C5 #10 H51 5 1 1 5 0 63.048 -0.893 0.284 -1.386 0.314
H4 C4 #9 C5 #10 H52 5 1 1 5 0 -62.962 -0.891 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.4760
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-63.271 14.015 34.940 -20.925 -75.032 -2.254
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O2 #2 3.454 -0.050 0.176 -0.226 14.589 3.717 0.070
N3 #5 O1 #1 3.454 -0.050 0.176 -0.226 14.589 3.717 0.070
C1 #6 O1 #1 3.066 0.261 0.751 -0.490 -19.971 3.747 0.067
C1 #6 N2 #4 3.529 -0.020 0.254 -0.274 -12.812 3.914 0.070
C2 #7 O1 #1 3.441 0.019 0.301 -0.282 15.625 3.916 0.061
C2 #7 O2 #2 4.231 -0.051 0.022 -0.073 12.743 3.916 0.061
C2 #7 N2 #4 3.729 -0.040 0.194 -0.235 10.639 4.055 0.068
C2 #7 N3 #5 2.785 2.936 4.469 -1.533 9.117 4.055 0.068
C3 #8 O1 #1 4.231 -0.051 0.022 -0.073 12.743 3.916 0.061
C3 #8 O2 #2 3.441 0.019 0.301 -0.282 15.625 3.916 0.061
C3 #8 N1 #3 2.785 2.935 4.467 -1.533 9.116 4.055 0.068
C3 #8 N2 #4 3.729 -0.040 0.194 -0.235 10.639 4.055 0.068
C4 #9 O2 #2 3.066 0.261 0.751 -0.490 -19.971 3.747 0.067
C4 #9 N2 #4 3.530 -0.020 0.254 -0.274 -12.811 3.914 0.070
C5 #10 N2 #4 4.279 -0.056 0.022 -0.078 0.000 3.914 0.070
C6 #11 O2 #2 3.419 -0.024 0.227 -0.251 -28.239 3.776 0.066
C6 #11 C2 #7 3.022 1.280 2.236 -0.955 -16.120 4.095 0.067
C6 #11 C3 #8 3.490 0.096 0.475 -0.379 -18.655 4.095 0.067
C6 #11 C4 #9 3.396 0.079 0.448 -0.369 21.855 3.961 0.068
C6 #11 C5 #10 3.656 -0.043 0.185 -0.229 0.000 3.961 0.068
C7 #12 O1 #1 3.419 -0.024 0.227 -0.251 -28.239 3.776 0.066
C7 #12 C1 #6 3.396 0.080 0.448 -0.369 21.856 3.961 0.068
C7 #12 C2 #7 3.490 0.096 0.475 -0.379 -18.656 4.095 0.067
C7 #12 C3 #8 3.022 1.280 2.236 -0.956 -16.120 4.095 0.067
C7 #12 C5 #10 3.656 -0.043 0.186 -0.229 0.000 3.961 0.068
C8 #13 O1 #1 2.905 0.652 1.345 -0.693 -14.417 3.747 0.067
C8 #13 O2 #2 2.905 0.652 1.344 -0.693 -14.416 3.747 0.067
C8 #13 N1 #3 3.613 -0.045 0.191 -0.236 -7.348 3.914 0.070
C8 #13 N3 #5 3.613 -0.045 0.191 -0.236 -7.348 3.914 0.070
H1 #14 O1 #1 3.156 -0.034 0.059 -0.093 0.000 3.280 0.036
H1 #14 N3 #5 3.292 -0.019 0.080 -0.100 0.000 3.563 0.030
H1 #14 C3 #8 3.277 0.021 0.148 -0.127 0.000 3.793 0.025
H1 #14 C4 #9 3.271 -0.012 0.093 -0.105 0.000 3.599 0.028
H1 #14 C6 #11 3.011 0.082 0.268 -0.186 0.000 3.633 0.027
H2 #15 O1 #1 3.552 -0.030 0.013 -0.043 -7.882 3.280 0.036
H2 #15 N1 #3 3.205 -0.007 0.111 -0.119 -4.133 3.563 0.030
H2 #15 N3 #5 3.753 -0.027 0.015 -0.042 -4.716 3.563 0.030
H2 #15 C4 #9 3.358 -0.021 0.067 -0.088 4.805 3.599 0.028
H2 #15 C5 #10 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H2 #15 C6 #11 3.477 -0.025 0.048 -0.073 9.744 3.633 0.027
H2 #15 H1 #14 2.660 -0.003 0.085 -0.088 0.000 2.970 0.022
H3 #16 O2 #2 3.552 -0.030 0.013 -0.043 -7.882 3.280 0.036
H3 #16 N1 #3 3.753 -0.027 0.015 -0.042 -4.716 3.563 0.030
H3 #16 N3 #5 3.205 -0.007 0.111 -0.119 -4.133 3.563 0.030
H3 #16 C1 #6 3.358 -0.021 0.067 -0.088 4.805 3.599 0.028
H3 #16 C5 #10 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H3 #16 C7 #12 3.477 -0.025 0.048 -0.073 9.744 3.633 0.027
H3 #16 H2 #15 2.656 -0.003 0.086 -0.089 2.070 2.970 0.022
H4 #17 O2 #2 3.156 -0.034 0.059 -0.093 0.000 3.280 0.036
H4 #17 N1 #3 3.292 -0.019 0.080 -0.100 0.000 3.563 0.030
H4 #17 C1 #6 3.271 -0.012 0.093 -0.105 0.000 3.599 0.028
H4 #17 C2 #7 3.277 0.021 0.148 -0.127 0.000 3.793 0.025
H4 #17 C7 #12 3.011 0.082 0.268 -0.186 0.000 3.633 0.027
H4 #17 H3 #16 2.660 -0.003 0.085 -0.088 0.000 2.970 0.022
H51 #18 N1 #3 2.576 0.730 1.214 -0.484 0.000 3.563 0.030
H51 #18 N3 #5 2.576 0.730 1.214 -0.484 0.000 3.563 0.030
H51 #18 C2 #7 3.323 0.010 0.126 -0.116 0.000 3.793 0.025
H51 #18 C3 #8 3.323 0.010 0.126 -0.116 0.000 3.793 0.025
H51 #18 H1 #14 2.673 -0.006 0.080 -0.086 0.000 2.970 0.022
H51 #18 H4 #17 2.673 -0.005 0.080 -0.086 0.000 2.970 0.022
H52 #19 N1 #3 3.323 -0.022 0.072 -0.094 0.000 3.563 0.030
H52 #19 N3 #5 3.323 -0.022 0.072 -0.094 0.000 3.563 0.030
H52 #19 C2 #7 2.607 1.053 1.604 -0.552 0.000 3.793 0.025
H52 #19 C3 #8 2.608 1.052 1.604 -0.552 0.000 3.793 0.025
H52 #19 H1 #14 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H52 #19 H4 #17 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H81 #20 O1 #1 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
H81 #20 O2 #2 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
H81 #20 C6 #11 2.874 0.197 0.448 -0.251 0.000 3.633 0.027
H81 #20 C7 #12 2.874 0.197 0.448 -0.251 0.000 3.633 0.027
H82 #21 O1 #1 2.726 0.101 0.342 -0.240 0.000 3.280 0.036
H82 #21 C6 #11 2.688 0.509 0.895 -0.386 0.000 3.633 0.027
H82 #21 C7 #12 3.360 -0.018 0.073 -0.091 0.000 3.633 0.027
H83 #22 O2 #2 2.726 0.101 0.342 -0.241 0.000 3.280 0.036
H83 #22 C6 #11 3.360 -0.018 0.073 -0.091 0.000 3.633 0.027
H83 #22 C7 #12 2.688 0.509 0.894 -0.385 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-HYDROXYMETHYL-3,6-DIMETHYL-1,6-DIHYDRO-1,2,4,5-TETRAZINE 981051411
New Structure Name/Conformational Index: DUDMUK
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR N2 #2 N=C C3 #3 C=N N4 #4 N=N
N5 #5 N=N C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR O10 #10 OR H71 #11 HC H72 #12 HC
H81 #13 HC H82 #14 HC H83 #15 HC H91 #16 HC
H92 #17 HC H93 #18 HC H10 #19 HOR H1 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 8 N2 #2 9 C3 #3 3 N4 #4 9
N5 #5 9 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 O10 #10 6 H71 #11 5 H72 #12 5
H81 #13 5 H82 #14 5 H83 #15 5 H91 #16 5
H92 #17 5 H93 #18 5 H10 #19 21 H1 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 O10 #10 0.000 H71 #11 0.000 H72 #12 0.000
H81 #13 0.000 H82 #14 0.000 H83 #15 0.000 H91 #16 0.000
H92 #17 0.000 H93 #18 0.000 H10 #19 0.000 H1 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.487 N2 #2 -0.503 C3 #3 0.600 N4 #4 -0.211
N5 #5 -0.246 C6 #6 0.516 C7 #7 0.550 C8 #8 0.061
C9 #9 0.000 O10 #10 -0.680 H71 #11 0.000 H72 #12 0.000
H81 #13 0.000 H82 #14 0.000 H83 #15 0.000 H91 #16 0.000
H92 #17 0.000 H93 #18 0.000 H10 #19 0.400 H1 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 52.64436
Bond Stretching 0.99930
Angle Bending 10.73997
Out-of-Plane Bending 0.00002
Stretch-Bend 0.81704
Bond Torsion
Rotatable Bonds -2.39445
Ring Bonds 1.69125
Total Torsion -0.70320
Nonbonded
vdW Repulsion 31.49809
vdW Attraction -16.69260
Net vdW 14.80549
Electrostatic 25.98573
RMS gradient = 2.64E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 8 9 0 1.366 1.342 0.024 0.186 4.581
N1 #1 C6 #6 8 1 0 1.471 1.451 0.020 0.146 5.084
N1 #1 C7 #7 8 1 0 1.458 1.451 0.007 0.020 5.084
N2 #2 C3 #3 9 3 0 1.301 1.290 0.011 0.089 10.077
C3 #3 N4 #4 3 9 1 1.379 1.364 0.015 0.094 6.273
C3 #3 C8 #8 3 1 0 1.503 1.492 0.011 0.038 4.190
N4 #4 N5 #5 9 9 0 1.253 1.243 0.010 0.051 7.256
N5 #5 C6 #6 9 1 0 1.482 1.458 0.024 0.186 4.763
C6 #6 C9 #9 1 1 0 1.531 1.508 0.023 0.161 4.258
C6 #6 H1 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
C7 #7 O10 #10 1 6 0 1.415 1.418 -0.003 0.003 5.047
C7 #7 H71 #11 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #7 H72 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #8 H81 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #8 H82 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #8 H83 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #9 H91 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #9 H92 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #9 H93 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
O10 #10 H10 #19 6 21 0 0.976 0.972 0.004 0.008 7.794
TOTAL BOND STRAIN ENERGY = 0.9993
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 8 1 0 116.285 114.240 2.045 0.107 1.182
N2 N1 #1 C7 9 8 1 0 114.582 114.240 0.342 0.003 1.182
C6 N1 #1 C7 1 8 1 0 112.915 107.018 5.897 0.797 1.090
N1 N2 #2 C3 8 9 3 0 115.403 108.822 6.581 1.255 1.386
N2 C3 #3 N4 9 3 9 1 126.603 120.094 6.509 0.992 1.119
N2 C3 #3 C8 9 3 1 0 119.171 119.788 -0.617 0.008 0.978
N4 C3 #3 C8 9 3 1 1 114.227 115.132 -0.905 0.019 1.038
C3 N4 #4 N5 3 9 9 1 119.060 108.355 10.705 3.231 1.390
N4 N5 #5 C6 9 9 1 0 119.335 110.005 9.330 2.330 1.306
N1 C6 #6 N5 8 1 9 0 111.949 114.080 -2.131 0.114 1.133
N1 C6 #6 C9 8 1 1 0 112.885 108.290 4.595 0.348 0.777
N1 C6 #6 H1 8 1 5 0 110.120 110.297 -0.177 0.000 0.653
N5 C6 #6 C9 9 1 1 0 105.643 108.194 -2.551 0.165 1.136
N5 C6 #6 H1 9 1 5 0 106.898 109.894 -2.996 0.147 0.733
C9 C6 #6 H1 1 1 5 0 109.075 110.549 -1.474 0.031 0.636
N1 C7 #7 O10 8 1 6 0 109.673 112.223 -2.550 0.193 1.333
N1 C7 #7 H71 8 1 5 0 114.196 110.297 3.899 0.212 0.653
N1 C7 #7 H72 8 1 5 0 109.475 110.297 -0.822 0.010 0.653
O10 C7 #7 H71 6 1 5 0 109.314 108.577 0.737 0.009 0.781
O10 C7 #7 H72 6 1 5 0 107.750 108.577 -0.827 0.012 0.781
H71 C7 #7 H72 5 1 5 0 106.200 108.836 -2.636 0.080 0.516
C3 C8 #8 H81 3 1 5 0 109.418 108.385 1.033 0.015 0.650
C3 C8 #8 H82 3 1 5 0 110.720 108.385 2.335 0.076 0.650
C3 C8 #8 H83 3 1 5 0 109.413 108.385 1.028 0.015 0.650
H81 C8 #8 H82 5 1 5 0 109.124 108.836 0.288 0.001 0.516
H81 C8 #8 H83 5 1 5 0 109.004 108.836 0.168 0.000 0.516
H82 C8 #8 H83 5 1 5 0 109.134 108.836 0.298 0.001 0.516
C6 C9 #9 H91 1 1 5 0 112.358 110.549 1.809 0.045 0.636
C6 C9 #9 H92 1 1 5 0 110.496 110.549 -0.053 0.000 0.636
C6 C9 #9 H93 1 1 5 0 111.153 110.549 0.604 0.005 0.636
H91 C9 #9 H92 5 1 5 0 107.026 108.836 -1.810 0.038 0.516
H91 C9 #9 H93 5 1 5 0 108.427 108.836 -0.409 0.002 0.516
H92 C9 #9 H93 5 1 5 0 107.154 108.836 -1.682 0.032 0.516
C7 O10 #10 H10 1 6 21 0 101.526 106.503 -4.977 0.446 0.793
TOTAL ANGLE STRAIN ENERGY = 10.7400
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 8 1 0 116.285 2.045 0.024 0.038 0.300
C6 N1 #1 N2 1 8 9 0 116.285 2.045 0.020 0.031 0.300
N2 N1 #1 C7 9 8 1 0 114.582 0.342 0.024 0.006 0.300
C7 N1 #1 N2 1 8 9 0 114.582 0.342 0.007 0.002 0.300
C6 N1 #1 C7 1 8 1 0 112.915 5.897 0.020 0.094 0.312
C7 N1 #1 C6 1 8 1 0 112.915 5.897 0.007 0.035 0.312
N1 N2 #2 C3 8 9 3 0 115.403 6.581 0.024 0.121 0.300
C3 N2 #2 N1 3 9 8 0 115.403 6.581 0.011 0.056 0.300
N2 C3 #3 N4 9 3 9 1 126.603 6.509 0.011 0.055 0.300
N4 C3 #3 N2 9 3 9 1 126.603 6.509 0.015 0.072 0.300
N2 C3 #3 C8 9 3 1 0 119.171 -0.617 0.011 -0.005 0.300
C8 C3 #3 N2 1 3 9 0 119.171 -0.617 0.011 -0.005 0.300
N4 C3 #3 C8 9 3 1 2 114.227 -0.905 0.015 -0.010 0.300
C8 C3 #3 N4 1 3 9 2 114.227 -0.905 0.011 -0.008 0.300
C3 N4 #4 N5 3 9 9 1 119.060 10.705 0.015 0.118 0.300
N5 N4 #4 C3 9 9 3 1 119.060 10.705 0.010 0.080 0.300
N4 N5 #5 C6 9 9 1 0 119.335 9.330 0.010 0.070 0.300
C6 N5 #5 N4 1 9 9 0 119.335 9.330 0.024 0.168 0.300
N1 C6 #6 N5 8 1 9 0 111.949 -2.131 0.020 -0.033 0.300
N5 C6 #6 N1 9 1 8 0 111.949 -2.131 0.024 -0.038 0.300
N1 C6 #6 C9 8 1 1 0 112.885 4.595 0.020 0.066 0.282
C9 C6 #6 N1 1 1 8 0 112.885 4.595 0.023 0.037 0.136
N1 C6 #6 H1 8 1 5 0 110.120 -0.177 0.020 -0.003 0.358
H1 C6 #6 N1 5 1 8 0 110.120 -0.177 0.005 0.000 0.027
N5 C6 #6 C9 9 1 1 0 105.643 -2.551 0.024 -0.046 0.300
C9 C6 #6 N5 1 1 9 0 105.643 -2.551 0.023 -0.045 0.300
N5 C6 #6 H1 9 1 5 0 106.898 -2.996 0.024 -0.075 0.418
H1 C6 #6 N5 5 1 9 0 106.898 -2.996 0.005 -0.001 0.040
C9 C6 #6 H1 1 1 5 0 109.075 -1.474 0.023 -0.020 0.227
H1 C6 #6 C9 5 1 1 0 109.075 -1.474 0.005 -0.001 0.070
N1 C7 #7 O10 8 1 6 0 109.673 -2.550 0.007 -0.014 0.300
O10 C7 #7 N1 6 1 8 0 109.673 -2.550 -0.003 0.006 0.300
N1 C7 #7 H71 8 1 5 0 114.196 3.899 0.007 0.026 0.358
H71 C7 #7 N1 5 1 8 0 114.196 3.899 -0.001 0.000 0.027
N1 C7 #7 H72 8 1 5 0 109.475 -0.822 0.007 -0.006 0.358
H72 C7 #7 N1 5 1 8 0 109.475 -0.822 0.003 0.000 0.027
O10 C7 #7 H71 6 1 5 0 109.314 0.737 -0.003 -0.002 0.436
H71 C7 #7 O10 5 1 6 0 109.314 0.737 -0.001 0.000 0.013
O10 C7 #7 H72 6 1 5 0 107.750 -0.827 -0.003 0.003 0.436
H72 C7 #7 O10 5 1 6 0 107.750 -0.827 0.003 0.000 0.013
H71 C7 #7 H72 5 1 5 0 106.200 -2.636 -0.001 0.000 0.115
H72 C7 #7 H71 5 1 5 0 106.200 -2.636 0.003 -0.002 0.115
C3 C8 #8 H81 3 1 5 0 109.418 1.033 0.011 0.005 0.157
H81 C8 #8 C3 5 1 3 0 109.418 1.033 0.001 0.000 0.115
C3 C8 #8 H82 3 1 5 0 110.720 2.335 0.011 0.010 0.157
H82 C8 #8 C3 5 1 3 0 110.720 2.335 0.000 0.000 0.115
C3 C8 #8 H83 3 1 5 0 109.413 1.028 0.011 0.005 0.157
H83 C8 #8 C3 5 1 3 0 109.413 1.028 0.001 0.000 0.115
H81 C8 #8 H82 5 1 5 0 109.124 0.288 0.001 0.000 0.115
H82 C8 #8 H81 5 1 5 0 109.124 0.288 0.000 0.000 0.115
H81 C8 #8 H83 5 1 5 0 109.004 0.168 0.001 0.000 0.115
H83 C8 #8 H81 5 1 5 0 109.004 0.168 0.001 0.000 0.115
H82 C8 #8 H83 5 1 5 0 109.134 0.298 0.000 0.000 0.115
H83 C8 #8 H82 5 1 5 0 109.134 0.298 0.001 0.000 0.115
C6 C9 #9 H91 1 1 5 0 112.358 1.809 0.023 0.024 0.227
H91 C9 #9 C6 5 1 1 0 112.358 1.809 0.000 0.000 0.070
C6 C9 #9 H92 1 1 5 0 110.496 -0.053 0.023 -0.001 0.227
H92 C9 #9 C6 5 1 1 0 110.496 -0.053 0.003 0.000 0.070
C6 C9 #9 H93 1 1 5 0 111.153 0.604 0.023 0.008 0.227
H93 C9 #9 C6 5 1 1 0 111.153 0.604 0.003 0.000 0.070
H91 C9 #9 H92 5 1 5 0 107.026 -1.810 0.000 0.000 0.115
H92 C9 #9 H91 5 1 5 0 107.026 -1.810 0.003 -0.002 0.115
H91 C9 #9 H93 5 1 5 0 108.427 -0.409 0.000 0.000 0.115
H93 C9 #9 H91 5 1 5 0 108.427 -0.409 0.003 0.000 0.115
H92 C9 #9 H93 5 1 5 0 107.154 -1.682 0.003 -0.002 0.115
H93 C9 #9 H92 5 1 5 0 107.154 -1.682 0.003 -0.001 0.115
C7 O10 #10 H10 1 6 21 0 101.526 -4.977 -0.003 0.009 0.256
H10 O10 #10 C7 21 6 1 0 101.526 -4.977 0.004 -0.007 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8170
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C6 C7 #7 9 8 1 1 40.263 0.000 0.000
N2 N1 C7 C6 #6 9 8 1 1 -39.585 0.000 0.000
C6 N1 C7 N2 #2 1 8 1 9 38.985 0.000 0.000
N2 C3 N4 C8 #8 9 3 9 1 0.000 0.000 0.130
N2 C3 C8 N4 #4 9 3 1 9 0.000 0.000 0.130
N4 C3 C8 N2 #2 9 3 1 9 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 N4 8 9 3 9 0 1.433 0.010 0.000 16.000 0.000
N1 N2 #2 C3 #3 C8 8 9 3 1 0 -178.506 0.011 0.000 16.000 0.000
N1 C6 #6 N5 #5 N4 8 1 9 9 0 -25.226 0.000 0.000 0.000 0.000
N1 C6 #6 C9 #9 H91 8 1 1 5 0 67.857 -1.558 -0.744 -1.235 0.337
N1 C6 #6 C9 #9 H92 8 1 1 5 0 -172.687 -0.011 -0.744 -1.235 0.337
N1 C6 #6 C9 #9 H93 8 1 1 5 0 -53.854 -1.388 -0.744 -1.235 0.337
N1 C7 #7 O10 #10 H10 8 1 6 21 0 -40.778 0.047 0.000 0.000 0.200
N2 N1 #1 C6 #6 N5 9 8 1 9 0 39.237 0.014 0.000 -0.300 0.500
N2 N1 #1 C6 #6 C9 9 8 1 1 0 158.292 0.104 0.000 -0.300 0.500
N2 N1 #1 C6 #6 H1 9 8 1 5 0 -79.539 -0.170 0.000 -0.300 0.500
N2 N1 #1 C7 #7 O10 9 8 1 6 0 59.163 -0.221 0.000 -0.300 0.500
N2 N1 #1 C7 #7 H71 9 8 1 5 0 -177.763 0.001 0.000 -0.300 0.500
N2 N1 #1 C7 #7 H72 9 8 1 5 0 -58.861 -0.219 0.000 -0.300 0.500
N2 C3 #3 N4 #4 N5 9 3 9 9 1 13.451 0.097 0.000 1.800 0.000
N2 C3 #3 C8 #8 H81 9 3 1 5 0 -120.651 0.596 0.000 0.400 0.300
N2 C3 #3 C8 #8 H82 9 3 1 5 0 -0.336 0.300 0.000 0.400 0.300
N2 C3 #3 C8 #8 H83 9 3 1 5 0 119.988 0.600 0.000 0.400 0.300
C3 N2 #2 N1 #1 C6 3 9 8 1 0 -28.100 0.799 0.000 3.600 0.000
C3 N2 #2 N1 #1 C7 3 9 8 1 0 -162.808 0.315 0.000 3.600 0.000
C3 N4 #4 N5 #5 C6 3 9 9 1 0 0.675 0.002 0.000 12.000 0.000
N4 C3 #3 C8 #8 H81 9 3 1 5 2 59.403 0.371 0.000 0.500 0.350
N4 C3 #3 C8 #8 H82 9 3 1 5 2 179.718 0.000 0.000 0.500 0.350
N4 C3 #3 C8 #8 H83 9 3 1 5 2 -59.958 0.375 0.000 0.500 0.350
N4 N5 #5 C6 #6 C9 9 9 1 1 0 -148.472 0.000 0.000 0.000 0.000
N4 N5 #5 C6 #6 H1 9 9 1 5 0 95.440 0.000 0.000 0.000 0.000
N5 N4 #4 C3 #3 C8 9 9 3 1 1 -166.608 0.097 0.000 1.800 0.000
N5 C6 #6 N1 #1 C7 9 1 8 1 0 174.676 0.007 0.000 -0.300 0.500
N5 C6 #6 C9 #9 H91 9 1 1 5 0 -169.493 0.022 0.000 0.000 0.300
N5 C6 #6 C9 #9 H92 9 1 1 5 0 -50.036 0.020 0.000 0.000 0.300
N5 C6 #6 C9 #9 H93 9 1 1 5 0 68.796 0.016 0.000 0.000 0.300
C6 N1 #1 C7 #7 O10 1 8 1 6 0 -77.063 -0.192 0.000 -0.300 0.500
C6 N1 #1 C7 #7 H71 1 8 1 5 0 46.011 0.206 0.393 -0.385 0.562
C6 N1 #1 C7 #7 H72 1 8 1 5 0 164.913 0.064 0.393 -0.385 0.562
C7 N1 #1 C6 #6 C9 1 8 1 1 0 -66.269 0.358 -0.439 0.786 0.272
C7 N1 #1 C6 #6 H1 1 8 1 5 0 55.900 0.049 0.393 -0.385 0.562
H71 C7 #7 O10 #10 H10 5 1 6 21 0 -166.688 0.034 0.596 -0.276 0.346
H72 C7 #7 O10 #10 H10 5 1 6 21 0 78.313 0.167 0.596 -0.276 0.346
H91 C9 #9 C6 #6 H1 5 1 1 5 0 -54.897 -0.698 0.284 -1.386 0.314
H92 C9 #9 C6 #6 H1 5 1 1 5 0 64.559 -0.923 0.284 -1.386 0.314
H93 C9 #9 C6 #6 H1 5 1 1 5 0 -176.608 -0.002 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -0.7032
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
38.397 14.805 31.498 -16.693 25.986 -2.394
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 N1 #1 2.713 2.814 4.334 -1.519 9.264 3.917 0.071
N5 #5 N2 #2 2.775 1.518 2.601 -1.082 10.909 3.789 0.072
C6 #6 C3 #3 2.650 3.816 5.624 -1.807 28.558 3.961 0.068
C7 #7 C3 #3 3.539 -0.007 0.275 -0.282 22.898 3.961 0.068
C7 #7 N4 #4 4.132 -0.060 0.029 -0.090 -9.214 3.867 0.069
C7 #7 N5 #5 3.754 -0.067 0.101 -0.168 -8.858 3.867 0.069
C8 #8 N1 #1 3.654 -0.039 0.207 -0.245 -1.998 3.984 0.070
C8 #8 N5 #5 3.575 -0.046 0.186 -0.231 -1.031 3.867 0.069
C8 #8 C6 #6 4.130 -0.063 0.037 -0.099 2.501 3.938 0.068
C9 #9 N2 #2 3.721 -0.065 0.113 -0.178 0.000 3.867 0.069
C9 #9 C3 #3 4.022 -0.067 0.056 -0.123 0.000 3.961 0.068
C9 #9 N4 #4 3.522 -0.032 0.223 -0.255 0.000 3.867 0.069
C9 #9 C7 #7 3.035 0.725 1.458 -0.733 0.000 3.938 0.068
O10 #10 N2 #2 2.809 0.901 1.740 -0.840 29.800 3.682 0.073
O10 #10 C3 #3 3.887 -0.066 0.050 -0.116 -34.416 3.799 0.067
O10 #10 N5 #5 4.279 -0.044 0.010 -0.054 12.831 3.682 0.073
O10 #10 C6 #6 3.015 0.407 0.986 -0.580 -28.508 3.771 0.068
O10 #10 C9 #9 3.868 -0.066 0.049 -0.115 0.000 3.771 0.068
H71 #11 N2 #2 3.337 -0.029 0.055 -0.083 0.000 3.489 0.031
H71 #11 C6 #6 2.665 0.516 0.909 -0.393 0.000 3.599 0.028
H71 #11 C9 #9 2.678 0.485 0.865 -0.381 0.000 3.599 0.028
H72 #12 N2 #2 2.647 0.416 0.789 -0.373 0.000 3.489 0.031
H72 #12 C3 #3 3.920 -0.023 0.010 -0.033 0.000 3.633 0.027
H72 #12 C6 #6 3.370 -0.022 0.064 -0.086 0.000 3.599 0.028
H81 #13 N2 #2 3.131 -0.006 0.120 -0.126 0.000 3.489 0.031
H81 #13 N4 #4 2.691 0.329 0.665 -0.335 0.000 3.489 0.031
H81 #13 N5 #5 3.805 -0.025 0.010 -0.035 0.000 3.489 0.031
H82 #14 N1 #1 3.888 -0.025 0.013 -0.038 0.000 3.667 0.028
H82 #14 N2 #2 2.527 0.749 1.251 -0.502 0.000 3.489 0.031
H82 #14 N4 #4 3.351 -0.029 0.052 -0.081 0.000 3.489 0.031
H83 #15 N2 #2 3.128 -0.006 0.122 -0.127 0.000 3.489 0.031
H83 #15 N4 #4 2.695 0.322 0.654 -0.332 0.000 3.489 0.031
H91 #16 N1 #1 2.859 0.250 0.528 -0.278 0.000 3.667 0.028
H91 #16 N5 #5 3.377 -0.030 0.047 -0.077 0.000 3.489 0.031
H91 #16 C7 #7 2.834 0.217 0.482 -0.265 0.000 3.599 0.028
H91 #16 O10 #10 3.593 -0.030 0.013 -0.042 0.000 3.325 0.035
H91 #16 H71 #11 2.132 0.575 0.942 -0.367 0.000 2.970 0.022
H92 #17 N1 #1 3.441 -0.022 0.062 -0.084 0.000 3.667 0.028
H92 #17 N4 #4 3.805 -0.025 0.010 -0.035 0.000 3.489 0.031
H92 #17 N5 #5 2.563 0.633 1.091 -0.459 0.000 3.489 0.031
H93 #18 N1 #1 2.737 0.459 0.827 -0.368 0.000 3.667 0.028
H93 #18 N4 #4 3.685 -0.028 0.015 -0.044 0.000 3.489 0.031
H93 #18 N5 #5 2.727 0.270 0.577 -0.308 0.000 3.489 0.031
H93 #18 C7 #7 3.372 -0.022 0.064 -0.086 0.000 3.599 0.028
H93 #18 H71 #11 3.023 -0.021 0.017 -0.038 0.000 2.970 0.022
H10 #19 N1 #1 2.286 0.017 0.107 -0.090 -20.769 2.657 0.017
H10 #19 N2 #2 2.240 0.008 0.092 -0.084 -29.175 2.561 0.018
H10 #19 C3 #3 3.256 -0.033 0.039 -0.071 24.110 3.299 0.033
H10 #19 C6 #6 3.080 -0.027 0.072 -0.099 21.901 3.276 0.033
H10 #19 H71 #11 2.790 -0.021 0.021 -0.043 0.000 2.792 0.021
H10 #19 H72 #12 2.319 0.060 0.201 -0.141 0.000 2.792 0.021
H1 #20 N2 #2 2.851 0.125 0.357 -0.232 0.000 3.489 0.031
H1 #20 C3 #3 3.096 0.040 0.195 -0.155 0.000 3.633 0.027
H1 #20 N4 #4 2.889 0.095 0.308 -0.213 0.000 3.489 0.031
H1 #20 C7 #7 2.675 0.491 0.875 -0.383 0.000 3.599 0.028
H1 #20 O10 #10 2.713 0.146 0.411 -0.265 0.000 3.325 0.035
H1 #20 H71 #11 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H1 #20 H91 #16 2.492 0.048 0.183 -0.135 0.000 2.970 0.022
H1 #20 H92 #17 2.527 0.033 0.156 -0.123 0.000 2.970 0.022
H1 #20 H93 #18 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H1 #20 H10 #19 2.804 -0.021 0.020 -0.041 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
HYDROXY-IMINO-PHENYL-ACETONITRILE (AT -60 DEG.C) 981051411
New Structure Name/Conformational Index: DUGMUN
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 -O- N1 #2 N=C N2 #3 NSP C1 #4 C=N
C2 #5 CSP C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 CB C8 #11 CB H1 #12 HO
H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC
H8 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 N1 #2 9 N2 #3 42 C1 #4 3
C2 #5 4 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 37 C8 #11 37 H1 #12 21
H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5
H8 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.337 N1 #2 -0.513 N2 #3 -0.557 C1 #4 0.469
C2 #5 0.452 C3 #6 0.086 C4 #7 -0.150 C5 #8 -0.150
C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 H1 #12 0.400
H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150
H8 #17 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 83.65887
Bond Stretching 1.85390
Angle Bending 5.51237
Out-of-Plane Bending 0.00000
Stretch-Bend 0.76949
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 39.25299
vdW Attraction -17.00959
Net vdW 22.24339
Electrostatic 53.27971
RMS gradient = 4.40E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #2 6 9 0 1.402 1.395 0.007 0.014 4.491
O1 #1 H1 #12 6 21 0 0.976 0.972 0.004 0.010 7.794
N1 #2 C1 #4 9 3 0 1.304 1.290 0.014 0.135 10.077
N2 #3 C2 #5 42 4 0 1.164 1.160 0.004 0.015 16.582
C1 #4 C2 #5 3 4 1 1.452 1.438 0.014 0.066 5.135
C1 #4 C3 #6 3 37 1 1.485 1.457 0.028 0.244 4.488
C3 #6 C4 #7 37 37 0 1.403 1.374 0.029 0.325 5.573
C3 #6 C8 #11 37 37 0 1.403 1.374 0.029 0.314 5.573
C4 #7 C5 #8 37 37 0 1.397 1.374 0.023 0.196 5.573
C4 #7 H4 #13 37 5 0 1.088 1.084 0.004 0.007 5.306
C5 #8 C6 #9 37 37 0 1.393 1.374 0.019 0.140 5.573
C5 #8 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #9 C7 #10 37 37 0 1.394 1.374 0.020 0.149 5.573
C6 #9 H6 #15 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #10 C8 #11 37 37 0 1.398 1.374 0.024 0.218 5.573
C7 #10 H7 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C8 #11 H8 #17 37 5 0 1.088 1.084 0.004 0.006 5.306
TOTAL BOND STRAIN ENERGY = 1.8539
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.903 101.592 1.311 0.042 1.115
O1 N1 #2 C1 6 9 3 0 113.235 106.872 6.363 1.339 1.579
N1 C1 #4 C2 9 3 4 1 118.593 109.833 8.760 1.883 1.192
N1 C1 #4 C3 9 3 37 1 122.314 119.569 2.745 0.162 0.997
C2 C1 #4 C3 4 3 37 2 119.092 114.081 5.011 0.512 0.964
N2 C2 #5 C1 42 4 3 1 176.828 180.000 -3.172 0.103 0.469
C1 C3 #6 C4 3 37 37 1 118.841 114.475 4.366 0.323 0.798
C1 C3 #6 C8 3 37 37 1 122.058 114.475 7.583 0.953 0.798
C4 C3 #6 C8 37 37 37 0 119.101 119.977 -0.876 0.011 0.669
C3 C4 #7 C5 37 37 37 0 120.463 119.977 0.486 0.003 0.669
C3 C4 #7 H4 37 37 5 0 120.704 120.571 0.133 0.000 0.563
C5 C4 #7 H4 37 37 5 0 118.834 120.571 -1.737 0.038 0.563
C4 C5 #8 C6 37 37 37 0 120.022 119.977 0.045 0.000 0.669
C4 C5 #8 H5 37 37 5 0 119.959 120.571 -0.612 0.005 0.563
C6 C5 #8 H5 37 37 5 0 120.019 120.571 -0.552 0.004 0.563
C5 C6 #9 C7 37 37 37 0 119.992 119.977 0.015 0.000 0.669
C5 C6 #9 H6 37 37 5 0 120.000 120.571 -0.571 0.004 0.563
C7 C6 #9 H6 37 37 5 0 120.007 120.571 -0.564 0.004 0.563
C6 C7 #10 C8 37 37 37 0 120.225 119.977 0.248 0.001 0.669
C6 C7 #10 H7 37 37 5 0 119.857 120.571 -0.714 0.006 0.563
C8 C7 #10 H7 37 37 5 0 119.918 120.571 -0.653 0.005 0.563
C3 C8 #11 C7 37 37 37 0 120.198 119.977 0.221 0.001 0.669
C3 C8 #11 H8 37 37 5 0 121.920 120.571 1.349 0.022 0.563
C7 C8 #11 H8 37 37 5 0 117.883 120.571 -2.688 0.091 0.563
TOTAL ANGLE STRAIN ENERGY = 5.5124
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.903 1.311 0.007 0.007 0.300
H1 O1 #1 N1 21 6 9 0 102.903 1.311 0.004 0.001 0.100
O1 N1 #2 C1 6 9 3 0 113.235 6.363 0.007 0.032 0.300
C1 N1 #2 O1 3 9 6 0 113.235 6.363 0.014 0.066 0.300
N1 C1 #4 C2 9 3 4 1 118.593 8.760 0.014 0.091 0.300
C2 C1 #4 N1 4 3 9 1 118.593 8.760 0.014 0.090 0.300
N1 C1 #4 C3 9 3 37 2 122.314 2.745 0.014 0.029 0.300
C3 C1 #4 N1 37 3 9 2 122.314 2.745 0.028 0.059 0.300
C2 C1 #4 C3 4 3 37 3 119.092 5.011 0.014 0.051 0.300
C3 C1 #4 C2 37 3 4 3 119.092 5.011 0.028 0.107 0.300
C1 C3 #6 C4 3 37 37 1 118.841 4.366 0.028 0.056 0.179
C4 C3 #6 C1 37 37 3 1 118.841 4.366 0.029 0.070 0.217
C1 C3 #6 C8 3 37 37 1 122.058 7.583 0.028 0.096 0.179
C8 C3 #6 C1 37 37 3 1 122.058 7.583 0.029 0.119 0.217
C4 C3 #6 C8 37 37 37 0 119.101 -0.876 0.029 0.027 -0.411
C8 C3 #6 C4 37 37 37 0 119.101 -0.876 0.029 0.026 -0.411
C3 C4 #7 C5 37 37 37 0 120.463 0.486 0.029 -0.015 -0.411
C5 C4 #7 C3 37 37 37 0 120.463 0.486 0.023 -0.011 -0.411
C3 C4 #7 H4 37 37 5 0 120.704 0.133 0.029 0.002 0.250
H4 C4 #7 C3 5 37 37 0 120.704 0.133 0.004 0.000 0.279
C5 C4 #7 H4 37 37 5 0 118.834 -1.737 0.023 -0.025 0.250
H4 C4 #7 C5 5 37 37 0 118.834 -1.737 0.004 -0.005 0.279
C4 C5 #8 C6 37 37 37 0 120.022 0.045 0.023 -0.001 -0.411
C6 C5 #8 C4 37 37 37 0 120.022 0.045 0.019 -0.001 -0.411
C4 C5 #8 H5 37 37 5 0 119.959 -0.612 0.023 -0.009 0.250
H5 C5 #8 C4 5 37 37 0 119.959 -0.612 0.004 -0.002 0.279
C6 C5 #8 H5 37 37 5 0 120.019 -0.552 0.019 -0.007 0.250
H5 C5 #8 C6 5 37 37 0 120.019 -0.552 0.004 -0.001 0.279
C5 C6 #9 C7 37 37 37 0 119.992 0.015 0.019 0.000 -0.411
C7 C6 #9 C5 37 37 37 0 119.992 0.015 0.020 0.000 -0.411
C5 C6 #9 H6 37 37 5 0 120.000 -0.571 0.019 -0.007 0.250
H6 C6 #9 C5 5 37 37 0 120.000 -0.571 0.004 -0.001 0.279
C7 C6 #9 H6 37 37 5 0 120.007 -0.564 0.020 -0.007 0.250
H6 C6 #9 C7 5 37 37 0 120.007 -0.564 0.004 -0.001 0.279
C6 C7 #10 C8 37 37 37 0 120.225 0.248 0.020 -0.005 -0.411
C8 C7 #10 C6 37 37 37 0 120.225 0.248 0.024 -0.006 -0.411
C6 C7 #10 H7 37 37 5 0 119.857 -0.714 0.020 -0.009 0.250
H7 C7 #10 C6 5 37 37 0 119.857 -0.714 0.004 -0.002 0.279
C8 C7 #10 H7 37 37 5 0 119.918 -0.653 0.024 -0.010 0.250
H7 C7 #10 C8 5 37 37 0 119.918 -0.653 0.004 -0.002 0.279
C3 C8 #11 C7 37 37 37 0 120.198 0.221 0.029 -0.007 -0.411
C7 C8 #11 C3 37 37 37 0 120.198 0.221 0.024 -0.005 -0.411
C3 C8 #11 H8 37 37 5 0 121.920 1.349 0.029 0.024 0.250
H8 C8 #11 C3 5 37 37 0 121.920 1.349 0.004 0.004 0.279
C7 C8 #11 H8 37 37 5 0 117.883 -2.688 0.024 -0.040 0.250
H8 C8 #11 C7 5 37 37 0 117.883 -2.688 0.004 -0.007 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7695
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C3 #6 9 3 4 37 0.000 0.000 0.130
N1 C1 C3 C2 #5 9 3 37 4 0.000 0.000 0.130
C2 C1 C3 N1 #2 4 3 37 9 0.000 0.000 0.130
C1 C3 C4 C8 #11 3 37 37 37 0.000 0.000 0.027
C1 C3 C8 C4 #7 3 37 37 37 0.000 0.000 0.027
C4 C3 C8 C1 #4 37 37 37 3 0.000 0.000 0.027
C3 C4 C5 H4 #13 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #14 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #15 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #10 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #8 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #16 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #11 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #9 37 37 5 37 0.000 0.000 0.015
C3 C8 C7 H8 #17 37 37 37 5 0.000 0.000 0.015
C3 C8 H8 C7 #10 37 37 5 37 0.000 0.000 0.015
C7 C8 H8 C3 #6 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #2 C1 #4 C2 6 9 3 4 0 0.007 0.000 0.000 16.000 0.000
O1 N1 #2 C1 #4 C3 6 9 3 37 0 -179.998 0.000 0.000 16.000 0.000
N1 C1 #4 C3 #6 C4 9 3 37 37 1 0.002 0.000 0.000 2.500 0.000
N1 C1 #4 C3 #6 C8 9 3 37 37 1 -179.996 0.000 0.000 2.500 0.000
C1 N1 #2 O1 #1 H1 3 9 6 21 0 180.000 0.000 0.000 3.600 0.000
C1 C3 #6 C4 #7 C5 3 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C1 C3 #6 C4 #7 H4 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000
C1 C3 #6 C8 #11 C7 3 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
C1 C3 #6 C8 #11 H8 3 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
C2 C1 #4 C3 #6 C4 4 3 37 37 1 179.997 0.000 0.000 2.500 0.000
C2 C1 #4 C3 #6 C8 4 3 37 37 1 -0.001 0.000 0.000 2.500 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 H5 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C3 C8 #11 C7 #10 C6 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C3 C8 #11 C7 #10 H7 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C4 C3 #6 C8 #11 C7 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C4 C3 #6 C8 #11 H8 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 C7 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 H6 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C5 C4 #7 C3 #6 C8 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C5 C6 #9 C7 #10 H7 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C6 C7 #10 C8 #11 H8 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C7 C6 #9 C5 #8 H5 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C8 C3 #6 C4 #7 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C8 C7 #10 C6 #9 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
H4 C4 #7 C5 #8 H5 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H5 C5 #8 C6 #9 H6 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H6 C6 #9 C7 #10 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H7 C7 #10 C8 #11 H8 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
75.523 22.243 39.253 -17.010 53.280 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #3 O1 #1 3.311 0.009 0.324 -0.316 18.549 3.742 0.071
N2 #3 N1 #2 3.456 -0.018 0.269 -0.286 20.303 3.841 0.072
C2 #5 O1 #1 2.551 4.533 6.516 -1.983 -14.586 3.909 0.064
C3 #6 O1 #1 3.673 -0.047 0.149 -0.197 -1.943 3.936 0.063
C3 #6 N2 #3 3.556 0.025 0.344 -0.319 -3.316 4.055 0.068
C4 #7 O1 #1 4.257 -0.052 0.023 -0.075 3.897 3.936 0.063
C4 #7 N1 #2 2.862 1.920 3.103 -1.183 6.581 4.015 0.066
C4 #7 C2 #5 3.803 -0.032 0.217 -0.249 -4.383 4.174 0.068
C5 #8 N1 #2 4.258 -0.059 0.031 -0.090 5.931 4.015 0.066
C5 #8 C1 #4 3.778 -0.042 0.184 -0.227 -4.575 4.095 0.067
C6 #9 C1 #4 4.290 -0.062 0.037 -0.099 -5.381 4.095 0.067
C6 #9 C3 #6 2.805 3.822 5.631 -1.810 -1.128 4.193 0.068
C7 #10 C1 #4 3.803 -0.047 0.170 -0.217 -4.545 4.095 0.067
C7 #10 C2 #5 4.335 -0.064 0.042 -0.106 -5.136 4.174 0.068
C7 #10 C4 #7 2.788 4.048 5.927 -1.879 1.974 4.193 0.068
C8 #11 N1 #2 3.717 -0.045 0.175 -0.220 5.088 4.015 0.066
C8 #11 N2 #3 3.624 -0.007 0.275 -0.283 7.554 4.055 0.068
C8 #11 C2 #5 2.937 2.265 3.577 -1.312 -5.655 4.174 0.068
C8 #11 C5 #8 2.794 3.975 5.832 -1.857 1.971 4.193 0.068
H1 #12 C1 #4 3.029 -0.019 0.095 -0.114 15.168 3.299 0.033
H1 #12 C2 #5 3.516 -0.030 0.019 -0.049 16.842 3.384 0.032
H4 #13 N1 #2 2.542 0.699 1.183 -0.484 -9.860 3.489 0.031
H4 #13 C1 #4 2.700 0.481 0.855 -0.375 6.368 3.633 0.027
H4 #13 C6 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H4 #13 C7 #10 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H4 #13 C8 #11 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H5 #14 C3 #6 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025
H5 #14 C7 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H5 #14 C8 #11 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H5 #14 H4 #13 2.465 0.063 0.208 -0.145 2.228 2.970 0.022
H6 #15 C3 #6 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025
H6 #15 C4 #7 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #15 C8 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #15 H5 #14 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H7 #16 C3 #6 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025
H7 #16 C4 #7 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #16 C5 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H7 #16 H6 #15 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H8 #17 N2 #3 2.971 0.078 0.271 -0.194 -9.186 3.563 0.030
H8 #17 C1 #4 2.787 0.315 0.621 -0.306 6.174 3.633 0.027
H8 #17 C2 #5 2.617 0.950 1.473 -0.523 8.443 3.763 0.025
H8 #17 C4 #7 3.420 -0.007 0.089 -0.096 -1.615 3.793 0.025
H8 #17 C5 #8 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H8 #17 C6 #9 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H8 #17 H7 #16 2.449 0.072 0.223 -0.151 2.242 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-METHYLDIMESYLAMINE (AT -95 DEG.C) 981051411
New Structure Name/Conformational Index: DUGWIL01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N S2 #2 SO2N O1 #3 O2S O2 #4 O2S
O3 #5 O2S O4 #6 O2S N1 #7 NSO2 C1 #8 CR
C2 #9 CR C3 #10 CR H1 #11 HC H2 #12 HC
H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC H8 #18 HC H9 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 S2 #2 18 O1 #3 32 O2 #4 32
O3 #5 32 O4 #6 32 N1 #7 43 C1 #8 1
C2 #9 1 C3 #10 1 H1 #11 5 H2 #12 5
H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5 H8 #18 5 H9 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 O4 #6 0.000 N1 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000 H9 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 S2 #2 1.333 O1 #3 -0.650 O2 #4 -0.650
O3 #5 -0.650 O4 #6 -0.650 N1 #7 -0.632 C1 #8 0.105
C2 #9 0.105 C3 #10 0.356 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000 H9 #19 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -157.51275
Bond Stretching 0.85833
Angle Bending 4.12557
Out-of-Plane Bending 0.00000
Stretch-Bend -0.65498
Bond Torsion
Rotatable Bonds 8.04024
Ring Bonds 0.00000
Total Torsion 8.04024
Nonbonded
vdW Repulsion 24.90604
vdW Attraction -17.05698
Net vdW 7.84906
Electrostatic -177.73097
RMS gradient = 2.87E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #3 18 32 0 1.446 1.450 -0.004 0.010 10.748
S1 #1 O2 #4 18 32 0 1.450 1.450 0.000 0.000 10.748
S1 #1 N1 #7 18 43 0 1.671 1.710 -0.039 0.381 3.301
S1 #1 C1 #8 18 1 0 1.785 1.772 0.013 0.038 3.258
S2 #2 O3 #5 18 32 0 1.447 1.450 -0.003 0.007 10.748
S2 #2 O4 #6 18 32 0 1.451 1.450 0.001 0.001 10.748
S2 #2 N1 #7 18 43 0 1.672 1.710 -0.038 0.370 3.301
S2 #2 C2 #9 18 1 0 1.784 1.772 0.012 0.033 3.258
N1 #7 C3 #10 43 1 0 1.473 1.472 0.001 0.000 3.971
C1 #8 H1 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #8 H2 #12 1 5 0 1.089 1.093 -0.004 0.007 4.766
C1 #8 H3 #13 1 5 0 1.091 1.093 -0.002 0.002 4.766
C2 #9 H4 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #9 H5 #15 1 5 0 1.088 1.093 -0.005 0.007 4.766
C2 #9 H6 #16 1 5 0 1.091 1.093 -0.002 0.001 4.766
C3 #10 H7 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #10 H8 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #10 H9 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.8583
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.348 120.924 -1.576 0.086 1.569
O1 S1 #1 N1 32 18 43 0 109.393 108.548 0.845 0.024 1.569
O1 S1 #1 C1 32 18 1 0 108.222 107.066 1.156 0.042 1.446
O2 S1 #1 N1 32 18 43 0 107.568 108.548 -0.980 0.033 1.569
O2 S1 #1 C1 32 18 1 0 107.116 107.066 0.050 0.000 1.446
N1 S1 #1 C1 43 18 1 0 104.146 98.014 6.132 1.143 1.449
O3 S2 #2 O4 32 18 32 0 119.440 120.924 -1.484 0.077 1.569
O3 S2 #2 N1 32 18 43 0 108.510 108.548 -0.038 0.000 1.569
O3 S2 #2 C2 32 18 1 0 109.501 107.066 2.435 0.185 1.446
O4 S2 #2 N1 32 18 43 0 107.208 108.548 -1.340 0.062 1.569
O4 S2 #2 C2 32 18 1 0 106.460 107.066 -0.606 0.012 1.446
N1 S2 #2 C2 43 18 1 0 104.758 98.014 6.744 1.377 1.449
S1 N1 #7 S2 18 43 18 0 120.018 120.463 -0.445 0.005 1.144
S1 N1 #7 C3 18 43 1 0 116.380 115.011 1.369 0.045 1.116
S2 N1 #7 C3 18 43 1 0 114.333 115.011 -0.678 0.011 1.116
S1 C1 #8 H1 18 1 5 0 107.353 106.855 0.498 0.004 0.663
S1 C1 #8 H2 18 1 5 0 110.198 106.855 3.343 0.159 0.663
S1 C1 #8 H3 18 1 5 0 109.420 106.855 2.565 0.094 0.663
H1 C1 #8 H2 5 1 5 0 108.975 108.836 0.139 0.000 0.516
H1 C1 #8 H3 5 1 5 0 109.252 108.836 0.416 0.002 0.516
H2 C1 #8 H3 5 1 5 0 111.544 108.836 2.708 0.081 0.516
S2 C2 #9 H4 18 1 5 0 107.392 106.855 0.537 0.004 0.663
S2 C2 #9 H5 18 1 5 0 110.408 106.855 3.553 0.179 0.663
S2 C2 #9 H6 18 1 5 0 109.046 106.855 2.191 0.069 0.663
H4 C2 #9 H5 5 1 5 0 108.656 108.836 -0.180 0.000 0.516
H4 C2 #9 H6 5 1 5 0 109.261 108.836 0.425 0.002 0.516
H5 C2 #9 H6 5 1 5 0 111.965 108.836 3.129 0.108 0.516
N1 C3 #10 H7 43 1 5 0 112.182 109.083 3.099 0.143 0.692
N1 C3 #10 H8 43 1 5 0 110.935 109.083 1.852 0.051 0.692
N1 C3 #10 H9 43 1 5 0 109.986 109.083 0.903 0.012 0.692
H7 C3 #10 H8 5 1 5 0 108.010 108.836 -0.826 0.008 0.516
H7 C3 #10 H9 5 1 5 0 105.914 108.836 -2.922 0.099 0.516
H8 C3 #10 H9 5 1 5 0 109.663 108.836 0.827 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 4.1256
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.348 -1.576 -0.004 0.006 0.404
O2 S1 #1 O1 32 18 32 0 119.348 -1.576 0.000 0.000 0.404
O1 S1 #1 N1 32 18 43 0 109.393 0.845 -0.004 -0.003 0.384
N1 S1 #1 O1 43 18 32 0 109.393 0.845 -0.039 -0.023 0.281
O1 S1 #1 C1 32 18 1 0 108.222 1.156 -0.004 -0.004 0.390
C1 S1 #1 O1 1 18 32 0 108.222 1.156 0.013 -0.003 -0.091
O2 S1 #1 N1 32 18 43 0 107.568 -0.980 0.000 0.000 0.384
N1 S1 #1 O2 43 18 32 0 107.568 -0.980 -0.039 0.027 0.281
O2 S1 #1 C1 32 18 1 0 107.116 0.050 0.000 0.000 0.390
C1 S1 #1 O2 1 18 32 0 107.116 0.050 0.013 0.000 -0.091
N1 S1 #1 C1 43 18 1 0 104.146 6.132 -0.039 -0.360 0.607
C1 S1 #1 N1 1 18 43 0 104.146 6.132 0.013 -0.002 -0.008
O3 S2 #2 O4 32 18 32 0 119.440 -1.484 -0.003 0.004 0.404
O4 S2 #2 O3 32 18 32 0 119.440 -1.484 0.001 -0.002 0.404
O3 S2 #2 N1 32 18 43 0 108.510 -0.038 -0.003 0.000 0.384
N1 S2 #2 O3 43 18 32 0 108.510 -0.038 -0.038 0.001 0.281
O3 S2 #2 C2 32 18 1 0 109.501 2.435 -0.003 -0.007 0.390
C2 S2 #2 O3 1 18 32 0 109.501 2.435 0.012 -0.007 -0.091
O4 S2 #2 N1 32 18 43 0 107.208 -1.340 0.001 -0.002 0.384
N1 S2 #2 O4 43 18 32 0 107.208 -1.340 -0.038 0.036 0.281
O4 S2 #2 C2 32 18 1 0 106.460 -0.606 0.001 -0.001 0.390
C2 S2 #2 O4 1 18 32 0 106.460 -0.606 0.012 0.002 -0.091
N1 S2 #2 C2 43 18 1 0 104.758 6.744 -0.038 -0.391 0.607
C2 S2 #2 N1 1 18 43 0 104.758 6.744 0.012 -0.002 -0.008
S1 N1 #7 S2 18 43 18 0 120.018 -0.445 -0.039 0.022 0.500
S2 N1 #7 S1 18 43 18 0 120.018 -0.445 -0.038 0.021 0.500
S1 N1 #7 C3 18 43 1 0 116.380 1.369 -0.039 -0.066 0.500
C3 N1 #7 S1 1 43 18 0 116.380 1.369 0.001 0.001 0.300
S2 N1 #7 C3 18 43 1 0 114.333 -0.678 -0.038 0.032 0.500
C3 N1 #7 S2 1 43 18 0 114.333 -0.678 0.001 0.000 0.300
S1 C1 #8 H1 18 1 5 0 107.353 0.498 0.013 0.004 0.218
H1 C1 #8 S1 5 1 18 0 107.353 0.498 0.000 0.000 0.121
S1 C1 #8 H2 18 1 5 0 110.198 3.343 0.013 0.024 0.218
H2 C1 #8 S1 5 1 18 0 110.198 3.343 -0.004 -0.004 0.121
S1 C1 #8 H3 18 1 5 0 109.420 2.565 0.013 0.018 0.218
H3 C1 #8 S1 5 1 18 0 109.420 2.565 -0.002 -0.002 0.121
H1 C1 #8 H2 5 1 5 0 108.975 0.139 0.000 0.000 0.115
H2 C1 #8 H1 5 1 5 0 108.975 0.139 -0.004 0.000 0.115
H1 C1 #8 H3 5 1 5 0 109.252 0.416 0.000 0.000 0.115
H3 C1 #8 H1 5 1 5 0 109.252 0.416 -0.002 0.000 0.115
H2 C1 #8 H3 5 1 5 0 111.544 2.708 -0.004 -0.003 0.115
H3 C1 #8 H2 5 1 5 0 111.544 2.708 -0.002 -0.002 0.115
S2 C2 #9 H4 18 1 5 0 107.392 0.537 0.012 0.004 0.218
H4 C2 #9 S2 5 1 18 0 107.392 0.537 0.000 0.000 0.121
S2 C2 #9 H5 18 1 5 0 110.408 3.553 0.012 0.023 0.218
H5 C2 #9 S2 5 1 18 0 110.408 3.553 -0.005 -0.005 0.121
S2 C2 #9 H6 18 1 5 0 109.046 2.191 0.012 0.014 0.218
H6 C2 #9 S2 5 1 18 0 109.046 2.191 -0.002 -0.001 0.121
H4 C2 #9 H5 5 1 5 0 108.656 -0.180 0.000 0.000 0.115
H5 C2 #9 H4 5 1 5 0 108.656 -0.180 -0.005 0.000 0.115
H4 C2 #9 H6 5 1 5 0 109.261 0.425 0.000 0.000 0.115
H6 C2 #9 H4 5 1 5 0 109.261 0.425 -0.002 0.000 0.115
H5 C2 #9 H6 5 1 5 0 111.965 3.129 -0.005 -0.004 0.115
H6 C2 #9 H5 5 1 5 0 111.965 3.129 -0.002 -0.002 0.115
N1 C3 #10 H7 43 1 5 0 112.182 3.099 0.001 0.002 0.300
H7 C3 #10 N1 5 1 43 0 112.182 3.099 0.001 0.000 0.100
N1 C3 #10 H8 43 1 5 0 110.935 1.852 0.001 0.001 0.300
H8 C3 #10 N1 5 1 43 0 110.935 1.852 0.001 0.001 0.100
N1 C3 #10 H9 43 1 5 0 109.986 0.903 0.001 0.001 0.300
H9 C3 #10 N1 5 1 43 0 109.986 0.903 0.002 0.000 0.100
H7 C3 #10 H8 5 1 5 0 108.010 -0.826 0.001 0.000 0.115
H8 C3 #10 H7 5 1 5 0 108.010 -0.826 0.001 0.000 0.115
H7 C3 #10 H9 5 1 5 0 105.914 -2.922 0.001 0.000 0.115
H9 C3 #10 H7 5 1 5 0 105.914 -2.922 0.002 -0.001 0.115
H8 C3 #10 H9 5 1 5 0 109.663 0.827 0.001 0.000 0.115
H9 C3 #10 H8 5 1 5 0 109.663 0.827 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6550
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 S2 C3 #10 18 43 18 1 31.041 0.000 0.000
S1 N1 C3 S2 #2 18 43 1 18 -29.893 0.000 0.000
S2 N1 C3 S1 #1 18 43 1 18 29.342 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #7 S2 #2 O3 18 43 18 32 0 -50.755 0.020 0.000 0.000 0.350
S1 N1 #7 S2 #2 O4 18 43 18 32 0 178.982 0.000 0.000 0.000 0.350
S1 N1 #7 S2 #2 C2 18 43 18 1 0 66.132 0.009 0.000 0.000 0.350
S1 N1 #7 C3 #10 H7 18 43 1 5 0 -29.011 0.119 0.357 -0.918 0.000
S1 N1 #7 C3 #10 H8 18 43 1 5 0 91.884 -0.744 0.357 -0.918 0.000
S1 N1 #7 C3 #10 H9 18 43 1 5 0 -146.616 -0.248 0.357 -0.918 0.000
S2 N1 #7 S1 #1 O1 18 43 18 32 0 -39.447 0.092 0.000 0.000 0.350
S2 N1 #7 S1 #1 O2 18 43 18 32 0 -170.479 0.021 0.000 0.000 0.350
S2 N1 #7 S1 #1 C1 18 43 18 1 0 76.058 0.058 0.000 0.000 0.350
S2 N1 #7 C3 #10 H7 18 43 1 5 0 -175.851 -0.004 0.357 -0.918 0.000
S2 N1 #7 C3 #10 H8 18 43 1 5 0 -54.956 -0.334 0.357 -0.918 0.000
S2 N1 #7 C3 #10 H9 18 43 1 5 0 66.544 -0.523 0.357 -0.918 0.000
O1 S1 #1 N1 #7 C3 32 18 43 1 0 175.694 0.029 1.588 1.499 1.410
O1 S1 #1 C1 #8 H1 32 18 1 5 0 -71.865 0.565 0.000 0.585 0.388
O1 S1 #1 C1 #8 H2 32 18 1 5 0 46.685 0.355 0.000 0.585 0.388
O1 S1 #1 C1 #8 H3 32 18 1 5 0 169.680 0.046 0.000 0.585 0.388
O2 S1 #1 N1 #7 C3 32 18 43 1 0 44.662 2.315 1.588 1.499 1.410
O2 S1 #1 C1 #8 H1 32 18 1 5 0 58.022 0.422 0.000 0.585 0.388
O2 S1 #1 C1 #8 H2 32 18 1 5 0 176.572 0.005 0.000 0.585 0.388
O2 S1 #1 C1 #8 H3 32 18 1 5 0 -60.432 0.443 0.000 0.585 0.388
O3 S2 #2 N1 #7 C3 32 18 43 1 0 94.779 3.096 1.588 1.499 1.410
O3 S2 #2 C2 #9 H4 32 18 1 5 0 -81.786 0.686 0.000 0.585 0.388
O3 S2 #2 C2 #9 H5 32 18 1 5 0 36.521 0.336 0.000 0.585 0.388
O3 S2 #2 C2 #9 H6 32 18 1 5 0 159.932 0.166 0.000 0.585 0.388
O4 S2 #2 N1 #7 C3 32 18 43 1 0 -35.485 2.451 1.588 1.499 1.410
O4 S2 #2 C2 #9 H4 32 18 1 5 0 48.630 0.363 0.000 0.585 0.388
O4 S2 #2 C2 #9 H5 32 18 1 5 0 166.937 0.074 0.000 0.585 0.388
O4 S2 #2 C2 #9 H6 32 18 1 5 0 -69.652 0.539 0.000 0.585 0.388
N1 S1 #1 C1 #8 H1 43 18 1 5 0 171.808 -0.003 0.000 -0.412 0.121
N1 S1 #1 C1 #8 H2 43 18 1 5 0 -69.642 -0.355 0.000 -0.412 0.121
N1 S1 #1 C1 #8 H3 43 18 1 5 0 53.354 -0.262 0.000 -0.412 0.121
N1 S2 #2 C2 #9 H4 43 18 1 5 0 162.010 -0.014 0.000 -0.412 0.121
N1 S2 #2 C2 #9 H5 43 18 1 5 0 -79.683 -0.369 0.000 -0.412 0.121
N1 S2 #2 C2 #9 H6 43 18 1 5 0 43.728 -0.176 0.000 -0.412 0.121
C1 S1 #1 N1 #7 C3 1 18 43 1 0 -68.801 -1.032 -0.914 -0.482 0.179
C2 S2 #2 N1 #7 C3 1 18 43 1 0 -148.335 -0.104 -0.914 -0.482 0.179
TOTAL TORSION STRAIN ENERGY = 8.0402
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-161.842 7.849 24.906 -17.057 -177.731 8.040
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 S2 #2 3.136 0.524 1.517 -0.993 -67.715 3.830 0.136
O2 #4 S2 #2 4.078 -0.119 0.060 -0.180 -52.264 3.830 0.136
O3 #5 S1 #1 3.205 0.325 1.188 -0.864 -66.288 3.830 0.136
O3 #5 O1 #3 3.363 -0.054 0.193 -0.247 41.107 3.620 0.076
O4 #6 S1 #1 4.081 -0.119 0.060 -0.179 -52.225 3.830 0.136
C1 #8 S2 #2 3.543 -0.012 0.551 -0.563 9.719 3.968 0.135
C1 #8 O3 #5 3.117 0.249 0.745 -0.495 -7.169 3.795 0.069
C2 #9 S1 #1 3.439 0.101 0.785 -0.683 10.008 3.968 0.135
C2 #9 O1 #3 2.935 0.701 1.431 -0.730 -7.606 3.795 0.069
C2 #9 C1 #8 4.511 -0.044 0.011 -0.056 0.806 3.938 0.068
C3 #10 O1 #3 3.882 -0.067 0.052 -0.119 -14.646 3.795 0.069
C3 #10 O2 #4 2.949 0.655 1.364 -0.709 -19.202 3.795 0.069
C3 #10 O3 #5 3.389 -0.007 0.281 -0.288 -16.742 3.795 0.069
C3 #10 O4 #6 2.833 1.141 2.056 -0.915 -19.971 3.795 0.069
C3 #10 C1 #8 3.273 0.190 0.640 -0.451 2.804 3.938 0.068
C3 #10 C2 #9 4.024 -0.066 0.051 -0.118 2.288 3.938 0.068
H1 #11 O1 #3 2.942 0.017 0.183 -0.166 0.000 3.368 0.034
H1 #11 O2 #4 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H1 #11 N1 #7 3.662 -0.029 0.021 -0.050 0.000 3.563 0.030
H2 #12 S2 #2 3.287 -0.016 0.196 -0.212 0.000 3.643 0.054
H2 #12 O1 #3 2.799 0.097 0.326 -0.229 0.000 3.368 0.034
H2 #12 O2 #4 3.534 -0.032 0.019 -0.050 0.000 3.368 0.034
H2 #12 O3 #5 2.463 0.738 1.260 -0.522 0.000 3.368 0.034
H2 #12 N1 #7 3.020 0.051 0.225 -0.174 0.000 3.563 0.030
H2 #12 C3 #10 3.740 -0.027 0.017 -0.044 0.000 3.599 0.028
H3 #13 S2 #2 3.803 -0.051 0.031 -0.082 0.000 3.643 0.054
H3 #13 O1 #3 3.534 -0.032 0.019 -0.050 0.000 3.368 0.034
H3 #13 O2 #4 2.864 0.053 0.251 -0.198 0.000 3.368 0.034
H3 #13 O3 #5 3.440 -0.034 0.026 -0.060 0.000 3.368 0.034
H3 #13 N1 #7 2.869 0.158 0.401 -0.243 0.000 3.563 0.030
H3 #13 C3 #10 2.886 0.160 0.395 -0.235 0.000 3.599 0.028
H4 #14 O3 #5 3.045 -0.012 0.121 -0.133 0.000 3.368 0.034
H4 #14 O4 #6 2.733 0.159 0.427 -0.268 0.000 3.368 0.034
H4 #14 N1 #7 3.653 -0.029 0.022 -0.050 0.000 3.563 0.030
H5 #15 S1 #1 3.290 -0.017 0.193 -0.211 0.000 3.643 0.054
H5 #15 O1 #3 2.392 1.038 1.667 -0.629 0.000 3.368 0.034
H5 #15 O3 #5 2.769 0.122 0.368 -0.246 0.000 3.368 0.034
H5 #15 O4 #6 3.518 -0.032 0.020 -0.052 0.000 3.368 0.034
H5 #15 N1 #7 3.126 0.011 0.150 -0.139 0.000 3.563 0.030
H6 #16 S1 #1 3.520 -0.052 0.084 -0.136 0.000 3.643 0.054
H6 #16 O1 #3 3.082 -0.018 0.105 -0.123 0.000 3.368 0.034
H6 #16 O3 #5 3.528 -0.032 0.019 -0.051 0.000 3.368 0.034
H6 #16 O4 #6 2.918 0.027 0.202 -0.175 0.000 3.368 0.034
H6 #16 N1 #7 2.802 0.234 0.516 -0.282 0.000 3.563 0.030
H7 #17 S1 #1 2.743 0.802 1.484 -0.681 0.000 3.643 0.054
H7 #17 S2 #2 3.613 -0.054 0.060 -0.115 0.000 3.643 0.054
H7 #17 O2 #4 2.465 0.729 1.247 -0.518 0.000 3.368 0.034
H7 #17 C1 #8 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028
H7 #17 H3 #13 2.852 -0.020 0.036 -0.056 0.000 2.970 0.022
H8 #18 S1 #1 3.191 0.022 0.279 -0.257 0.000 3.643 0.054
H8 #18 S2 #2 2.845 0.477 1.016 -0.539 0.000 3.643 0.054
H8 #18 O2 #4 3.637 -0.029 0.013 -0.042 0.000 3.368 0.034
H8 #18 O3 #5 3.177 -0.029 0.072 -0.101 0.000 3.368 0.034
H8 #18 O4 #6 2.967 0.008 0.166 -0.157 0.000 3.368 0.034
H8 #18 C1 #8 3.195 0.001 0.123 -0.122 0.000 3.599 0.028
H8 #18 H3 #13 2.576 0.016 0.125 -0.109 0.000 2.970 0.022
H9 #19 S1 #1 3.547 -0.053 0.076 -0.129 0.000 3.643 0.054
H9 #19 S2 #2 2.926 0.301 0.750 -0.450 0.000 3.643 0.054
H9 #19 O4 #6 2.596 0.368 0.741 -0.373 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-ACETYL-1,4-DIHYDRO-4,4-DIOXO-4-THIA-PYRIDINE 981051411
New Structure Name/Conformational Index: DUJHEV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 8
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 C=C
C2 #5 C=C C3 #6 C=C C4 #7 C=C N1 #8 NC=O
C5 #9 C=ON C6 #10 CR O3 #11 O=CN H1 #12 HC
H2 #13 HC H3 #14 HC H4 #15 HC H61 #16 HC
H62 #17 HC H63 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 2
C2 #5 2 C3 #6 2 C4 #7 2 N1 #8 10
C5 #9 3 C6 #10 1 O3 #11 7 H1 #12 5
H2 #13 5 H3 #14 5 H4 #15 5 H61 #16 5
H62 #17 5 H63 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 N1 #8 0.000
C5 #9 0.000 C6 #10 0.000 O3 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.334 O1 #2 -0.650 O2 #3 -0.650 C1 #4 -0.041
C2 #5 -0.167 C3 #6 -0.167 C4 #7 -0.041 N1 #8 -0.278
C5 #9 0.569 C6 #10 0.061 O3 #11 -0.570 H1 #12 0.150
H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 4.35716
Bond Stretching 1.80886
Angle Bending 7.59265
Out-of-Plane Bending 0.00000
Stretch-Bend 0.41603
Bond Torsion
Rotatable Bonds 0.21507
Ring Bonds 0.00000
Total Torsion 0.21507
Nonbonded
vdW Repulsion 32.56079
vdW Attraction -16.39705
Net vdW 16.16374
Electrostatic -21.83919
RMS gradient = 3.19E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.451 1.450 0.001 0.000 10.748
S1 #1 O2 #3 18 32 0 1.451 1.450 0.001 0.000 10.748
S1 #1 C2 #5 18 2 0 1.711 1.728 -0.017 0.084 3.789
S1 #1 C3 #6 18 2 0 1.713 1.728 -0.015 0.060 3.789
C1 #4 C2 #5 2 2 0 1.335 1.333 0.002 0.002 9.505
C1 #4 N1 #8 2 10 0 1.391 1.362 0.029 0.358 6.329
C1 #4 H1 #12 2 5 0 1.091 1.083 0.008 0.023 5.170
C2 #5 H2 #13 2 5 0 1.080 1.083 -0.003 0.003 5.170
C3 #6 C4 #7 2 2 0 1.336 1.333 0.003 0.006 9.505
C3 #6 H3 #14 2 5 0 1.080 1.083 -0.003 0.003 5.170
C4 #7 N1 #8 2 10 0 1.388 1.362 0.026 0.282 6.329
C4 #7 H4 #15 2 5 0 1.086 1.083 0.003 0.004 5.170
N1 #8 C5 #9 10 3 0 1.413 1.369 0.044 0.735 5.829
C5 #9 C6 #10 3 1 0 1.511 1.492 0.019 0.106 4.190
C5 #9 O3 #11 3 7 0 1.235 1.222 0.013 0.142 12.950
C6 #10 H61 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #10 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #10 H63 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.8089
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.761 120.924 -1.163 0.047 1.569
O1 S1 #1 C2 32 18 2 0 108.112 108.979 -0.867 0.024 1.422
O1 S1 #1 C3 32 18 2 0 107.785 108.979 -1.194 0.045 1.422
O2 S1 #1 C2 32 18 2 0 108.114 108.979 -0.865 0.023 1.422
O2 S1 #1 C3 32 18 2 0 107.788 108.979 -1.191 0.045 1.422
C2 S1 #1 C3 2 18 2 0 104.218 101.492 2.726 0.200 1.254
C2 C1 #4 N1 2 2 10 0 128.281 120.828 7.453 1.158 1.003
C2 C1 #4 H1 2 2 5 0 116.945 121.004 -4.059 0.199 0.535
N1 C1 #4 H1 10 2 5 0 114.774 114.859 -0.085 0.000 0.667
S1 C2 #5 C1 18 2 2 0 120.767 114.561 6.206 0.843 1.044
S1 C2 #5 H2 18 2 5 0 117.207 119.053 -1.846 0.041 0.548
C1 C2 #5 H2 2 2 5 0 122.026 121.004 1.022 0.012 0.535
S1 C3 #6 C4 18 2 2 0 121.104 114.561 6.543 0.935 1.044
S1 C3 #6 H3 18 2 5 0 116.742 119.053 -2.311 0.065 0.548
C4 C3 #6 H3 2 2 5 0 122.154 121.004 1.150 0.015 0.535
C3 C4 #7 N1 2 2 10 0 127.845 120.828 7.017 1.030 1.003
C3 C4 #7 H4 2 2 5 0 115.816 121.004 -5.188 0.327 0.535
N1 C4 #7 H4 10 2 5 0 116.339 114.859 1.480 0.032 0.667
C1 N1 #8 C4 2 10 2 0 117.785 112.878 4.907 0.584 1.146
C1 N1 #8 C5 2 10 3 0 118.148 120.703 -2.555 0.146 1.000
C4 N1 #8 C5 2 10 3 0 124.067 120.703 3.364 0.242 1.000
N1 C5 #9 C6 10 3 1 0 117.580 112.735 4.845 0.489 0.984
N1 C5 #9 O3 10 3 7 0 123.212 127.152 -3.940 0.317 0.907
C6 C5 #9 O3 1 3 7 0 119.208 124.410 -5.202 0.577 0.938
C5 C6 #10 H61 3 1 5 0 110.399 108.385 2.014 0.057 0.650
C5 C6 #10 H62 3 1 5 0 109.177 108.385 0.792 0.009 0.650
C5 C6 #10 H63 3 1 5 0 110.399 108.385 2.014 0.057 0.650
H61 C6 #10 H62 5 1 5 0 107.881 108.836 -0.955 0.010 0.516
H61 C6 #10 H63 5 1 5 0 111.015 108.836 2.179 0.053 0.516
H62 C6 #10 H63 5 1 5 0 107.883 108.836 -0.953 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 7.5926
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.761 -1.163 0.001 -0.001 0.404
O2 S1 #1 O1 32 18 32 0 119.761 -1.163 0.001 -0.001 0.404
O1 S1 #1 C2 32 18 2 0 108.112 -0.867 0.001 0.000 0.300
C2 S1 #1 O1 2 18 32 0 108.112 -0.867 -0.017 0.011 0.300
O1 S1 #1 C3 32 18 2 0 107.785 -1.194 0.001 0.000 0.300
C3 S1 #1 O1 2 18 32 0 107.785 -1.194 -0.015 0.013 0.300
O2 S1 #1 C2 32 18 2 0 108.114 -0.865 0.001 0.000 0.300
C2 S1 #1 O2 2 18 32 0 108.114 -0.865 -0.017 0.011 0.300
O2 S1 #1 C3 32 18 2 0 107.788 -1.191 0.001 0.000 0.300
C3 S1 #1 O2 2 18 32 0 107.788 -1.191 -0.015 0.013 0.300
C2 S1 #1 C3 2 18 2 0 104.218 2.726 -0.017 -0.036 0.300
C3 S1 #1 C2 2 18 2 0 104.218 2.726 -0.015 -0.030 0.300
C2 C1 #4 N1 2 2 10 0 128.281 7.453 0.002 0.010 0.300
N1 C1 #4 C2 10 2 2 0 128.281 7.453 0.029 0.162 0.300
C2 C1 #4 H1 2 2 5 0 116.945 -4.059 0.002 -0.004 0.207
H1 C1 #4 C2 5 2 2 0 116.945 -4.059 0.008 -0.013 0.157
N1 C1 #4 H1 10 2 5 0 114.774 -0.085 0.029 -0.002 0.300
H1 C1 #4 N1 5 2 10 0 114.774 -0.085 0.008 0.000 0.100
S1 C2 #5 C1 18 2 2 0 120.767 6.206 -0.017 -0.135 0.500
C1 C2 #5 S1 2 2 18 0 120.767 6.206 0.002 0.009 0.300
S1 C2 #5 H2 18 2 5 0 117.207 -1.846 -0.017 0.028 0.350
H2 C2 #5 S1 5 2 18 0 117.207 -1.846 -0.003 0.001 0.050
C1 C2 #5 H2 2 2 5 0 122.026 1.022 0.002 0.001 0.207
H2 C2 #5 C1 5 2 2 0 122.026 1.022 -0.003 -0.001 0.157
S1 C3 #6 C4 18 2 2 0 121.104 6.543 -0.015 -0.120 0.500
C4 C3 #6 S1 2 2 18 0 121.104 6.543 0.003 0.015 0.300
S1 C3 #6 H3 18 2 5 0 116.742 -2.311 -0.015 0.030 0.350
H3 C3 #6 S1 5 2 18 0 116.742 -2.311 -0.003 0.001 0.050
C4 C3 #6 H3 2 2 5 0 122.154 1.150 0.003 0.002 0.207
H3 C3 #6 C4 5 2 2 0 122.154 1.150 -0.003 -0.001 0.157
C3 C4 #7 N1 2 2 10 0 127.845 7.017 0.003 0.016 0.300
N1 C4 #7 C3 10 2 2 0 127.845 7.017 0.026 0.135 0.300
C3 C4 #7 H4 2 2 5 0 115.816 -5.188 0.003 -0.008 0.207
H4 C4 #7 C3 5 2 2 0 115.816 -5.188 0.003 -0.006 0.157
N1 C4 #7 H4 10 2 5 0 116.339 1.480 0.026 0.028 0.300
H4 C4 #7 N1 5 2 10 0 116.339 1.480 0.003 0.001 0.100
C1 N1 #8 C4 2 10 2 0 117.785 4.907 0.029 0.107 0.300
C4 N1 #8 C1 2 10 2 0 117.785 4.907 0.026 0.094 0.300
C1 N1 #8 C5 2 10 3 0 118.148 -2.555 0.029 -0.056 0.300
C5 N1 #8 C1 3 10 2 0 118.148 -2.555 0.044 -0.084 0.300
C4 N1 #8 C5 2 10 3 0 124.067 3.364 0.026 0.065 0.300
C5 N1 #8 C4 3 10 2 0 124.067 3.364 0.044 0.111 0.300
N1 C5 #9 C6 10 3 1 0 117.580 4.845 0.044 0.389 0.732
C6 C5 #9 N1 1 3 10 0 117.580 4.845 0.019 0.052 0.223
N1 C5 #9 O3 10 3 7 0 123.212 -3.940 0.044 -0.153 0.353
O3 C5 #9 N1 7 3 10 0 123.212 -3.940 0.013 -0.095 0.771
C6 C5 #9 O3 1 3 7 0 119.208 -5.202 0.019 -0.038 0.154
O3 C5 #9 C6 7 3 1 0 119.208 -5.202 0.013 -0.140 0.856
C5 C6 #10 H61 3 1 5 0 110.399 2.014 0.019 0.015 0.157
H61 C6 #10 C5 5 1 3 0 110.399 2.014 0.000 0.000 0.115
C5 C6 #10 H62 3 1 5 0 109.177 0.792 0.019 0.006 0.157
H62 C6 #10 C5 5 1 3 0 109.177 0.792 0.002 0.000 0.115
C5 C6 #10 H63 3 1 5 0 110.399 2.014 0.019 0.015 0.157
H63 C6 #10 C5 5 1 3 0 110.399 2.014 0.000 0.000 0.115
H61 C6 #10 H62 5 1 5 0 107.881 -0.955 0.000 0.000 0.115
H62 C6 #10 H61 5 1 5 0 107.881 -0.955 0.002 0.000 0.115
H61 C6 #10 H63 5 1 5 0 111.015 2.179 0.000 0.000 0.115
H63 C6 #10 H61 5 1 5 0 111.015 2.179 0.000 0.000 0.115
H62 C6 #10 H63 5 1 5 0 107.883 -0.953 0.002 0.000 0.115
H63 C6 #10 H62 5 1 5 0 107.883 -0.953 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4160
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N1 H1 #12 2 2 10 5 0.000 0.000 0.020
C2 C1 H1 N1 #8 2 2 5 10 0.000 0.000 0.020
N1 C1 H1 C2 #5 10 2 5 2 0.000 0.000 0.020
S1 C2 C1 H2 #13 18 2 2 5 0.000 0.000 0.020
S1 C2 H2 C1 #4 18 2 5 2 0.000 0.000 0.020
C1 C2 H2 S1 #1 2 2 5 18 0.000 0.000 0.020
S1 C3 C4 H3 #14 18 2 2 5 0.000 0.000 0.020
S1 C3 H3 C4 #7 18 2 5 2 0.000 0.000 0.020
C4 C3 H3 S1 #1 2 2 5 18 0.000 0.000 0.020
C3 C4 N1 H4 #15 2 2 10 5 0.000 0.000 0.020
C3 C4 H4 N1 #8 2 2 5 10 0.000 0.000 0.020
N1 C4 H4 C3 #6 10 2 5 2 0.000 0.000 0.020
C1 N1 C4 C5 #9 2 10 2 3 0.000 0.000 -0.020
C1 N1 C5 C4 #7 2 10 3 2 0.000 0.000 -0.020
C4 N1 C5 C1 #4 2 10 3 2 0.000 0.000 -0.020
N1 C5 C6 O3 #11 10 3 1 7 0.000 0.000 0.129
N1 C5 O3 C6 #10 10 3 7 1 0.000 0.000 0.129
C6 C5 O3 N1 #8 1 3 7 10 0.000 0.000 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #5 C1 #4 N1 18 2 2 10 0 -0.004 0.000 0.000 12.000 0.000
S1 C2 #5 C1 #4 H1 18 2 2 5 0 180.000 0.000 0.000 12.000 0.000
S1 C3 #6 C4 #7 N1 18 2 2 10 0 -0.005 0.000 0.000 12.000 0.000
S1 C3 #6 C4 #7 H4 18 2 2 5 0 -179.997 0.000 0.000 12.000 0.000
O1 S1 #1 C2 #5 C1 32 18 2 2 0 114.482 0.000 0.000 0.000 0.000
O1 S1 #1 C2 #5 H2 32 18 2 5 0 -65.517 0.000 0.000 0.000 0.000
O1 S1 #1 C3 #6 C4 32 18 2 2 0 -114.710 0.000 0.000 0.000 0.000
O1 S1 #1 C3 #6 H3 32 18 2 5 0 65.287 0.000 0.000 0.000 0.000
O2 S1 #1 C2 #5 C1 32 18 2 2 0 -114.485 0.000 0.000 0.000 0.000
O2 S1 #1 C2 #5 H2 32 18 2 5 0 65.516 0.000 0.000 0.000 0.000
O2 S1 #1 C3 #6 C4 32 18 2 2 0 114.720 0.000 0.000 0.000 0.000
O2 S1 #1 C3 #6 H3 32 18 2 5 0 -65.284 0.000 0.000 0.000 0.000
C1 C2 #5 S1 #1 C3 2 2 18 2 0 0.000 0.000 0.000 0.000 0.000
C1 N1 #8 C4 #7 C3 2 10 2 2 0 0.002 0.000 0.000 6.000 0.000
C1 N1 #8 C4 #7 H4 2 10 2 5 0 179.994 0.000 0.000 6.000 0.000
C1 N1 #8 C5 #9 C6 2 10 3 1 0 -179.996 0.000 0.000 6.000 0.000
C1 N1 #8 C5 #9 O3 2 10 3 7 0 -0.002 0.000 0.000 6.000 0.000
C2 S1 #1 C3 #6 C4 2 18 2 2 0 0.004 0.000 0.000 0.000 0.000
C2 S1 #1 C3 #6 H3 2 18 2 5 0 180.000 0.000 0.000 0.000 0.000
C2 C1 #4 N1 #8 C4 2 2 10 2 0 0.003 0.000 0.000 6.000 0.000
C2 C1 #4 N1 #8 C5 2 2 10 3 0 -179.999 0.000 0.000 6.000 0.000
C3 S1 #1 C2 #5 H2 2 18 2 5 0 -179.999 0.000 0.000 0.000 0.000
C3 C4 #7 N1 #8 C5 2 2 10 3 0 -179.996 0.000 0.000 6.000 0.000
C4 N1 #8 C1 #4 H1 2 10 2 5 0 180.000 0.000 0.000 6.000 0.000
C4 N1 #8 C5 #9 C6 2 10 3 1 0 0.002 0.000 0.000 6.000 0.000
C4 N1 #8 C5 #9 O3 2 10 3 7 0 179.996 0.000 0.000 6.000 0.000
N1 C1 #4 C2 #5 H2 10 2 2 5 0 179.995 0.000 0.000 12.000 0.000
N1 C4 #7 C3 #6 H3 10 2 2 5 0 179.999 0.000 0.000 12.000 0.000
N1 C5 #9 C6 #10 H61 10 3 1 5 0 61.562 0.232 -0.412 0.693 0.087
N1 C5 #9 C6 #10 H62 10 3 1 5 0 179.998 0.000 -0.412 0.693 0.087
N1 C5 #9 C6 #10 H63 10 3 1 5 0 -61.564 0.232 -0.412 0.693 0.087
C5 N1 #8 C1 #4 H1 3 10 2 5 0 -0.002 0.000 0.000 6.000 0.000
C5 N1 #8 C4 #7 H4 3 10 2 5 0 -0.004 0.000 0.000 6.000 0.000
O3 C5 #9 C6 #10 H61 7 3 1 5 0 -118.432 -0.608 0.659 -1.407 0.308
O3 C5 #9 C6 #10 H62 7 3 1 5 0 0.004 0.967 0.659 -1.407 0.308
O3 C5 #9 C6 #10 H63 7 3 1 5 0 118.441 -0.608 0.659 -1.407 0.308
H1 C1 #4 C2 #5 H2 5 2 2 5 0 -0.002 0.000 0.000 12.000 0.000
H3 C3 #6 C4 #7 H4 5 2 2 5 0 0.007 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.2151
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-5.460 16.164 32.561 -16.397 -21.839 0.215
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #4 O1 #2 3.552 -0.014 0.246 -0.259 1.843 3.955 0.064
C1 #4 O2 #3 3.552 -0.014 0.246 -0.259 1.843 3.955 0.064
C3 #6 C1 #4 2.861 3.138 4.735 -1.597 0.586 4.193 0.068
C4 #7 O1 #2 3.555 -0.015 0.243 -0.258 1.841 3.955 0.064
C4 #7 O2 #3 3.555 -0.015 0.243 -0.258 1.841 3.955 0.064
C4 #7 C2 #5 2.870 3.036 4.600 -1.564 0.584 4.193 0.068
N1 #8 S1 #1 3.095 1.135 2.472 -1.337 -29.370 3.945 0.138
N1 #8 O1 #2 4.023 -0.063 0.031 -0.094 14.731 3.767 0.072
N1 #8 O2 #3 4.023 -0.063 0.031 -0.094 14.731 3.767 0.072
C5 #9 S1 #1 4.506 -0.094 0.028 -0.121 55.323 3.990 0.135
C5 #9 C2 #5 3.685 -0.017 0.249 -0.266 -6.336 4.095 0.067
C5 #9 C3 #6 3.734 -0.032 0.212 -0.244 -6.254 4.095 0.067
C6 #10 C1 #4 3.775 -0.045 0.174 -0.219 -0.163 4.075 0.067
C6 #10 C3 #6 4.224 -0.063 0.042 -0.105 -0.792 4.075 0.067
C6 #10 C4 #7 2.896 1.993 3.202 -1.209 -0.211 4.075 0.067
O3 #11 C1 #4 2.752 2.063 3.251 -1.188 2.077 3.916 0.061
O3 #11 C2 #5 4.082 -0.057 0.036 -0.093 7.651 3.916 0.061
O3 #11 C4 #7 3.602 -0.036 0.173 -0.210 1.594 3.916 0.061
H1 #12 S1 #1 3.644 -0.054 0.054 -0.108 13.491 3.643 0.054
H1 #12 C3 #6 3.947 -0.023 0.015 -0.038 -2.081 3.793 0.025
H1 #12 C4 #7 3.338 0.007 0.120 -0.113 -0.452 3.793 0.025
H1 #12 C5 #9 2.527 1.038 1.610 -0.571 8.248 3.633 0.027
H1 #12 O3 #11 2.343 1.023 1.659 -0.636 -11.866 3.280 0.036
H2 #13 O1 #2 2.963 0.010 0.168 -0.159 -8.060 3.368 0.034
H2 #13 O2 #3 2.963 0.010 0.168 -0.159 -8.060 3.368 0.034
H2 #13 C3 #6 3.710 -0.024 0.033 -0.057 -1.659 3.793 0.025
H2 #13 C4 #7 3.950 -0.023 0.015 -0.038 -0.511 3.793 0.025
H2 #13 N1 #8 3.420 -0.028 0.050 -0.078 -2.993 3.563 0.030
H2 #13 H1 #12 2.403 0.105 0.276 -0.171 2.285 2.970 0.022
H3 #14 O1 #2 2.951 0.014 0.177 -0.163 -8.092 3.368 0.034
H3 #14 O2 #3 2.951 0.014 0.177 -0.163 -8.092 3.368 0.034
H3 #14 C1 #4 3.941 -0.023 0.015 -0.038 -0.512 3.793 0.025
H3 #14 C2 #5 3.707 -0.024 0.033 -0.057 -1.660 3.793 0.025
H3 #14 N1 #8 3.416 -0.028 0.051 -0.078 -2.996 3.563 0.030
H4 #15 S1 #1 3.638 -0.054 0.055 -0.109 13.513 3.643 0.054
H4 #15 C1 #4 3.346 0.005 0.116 -0.111 -0.451 3.793 0.025
H4 #15 C2 #5 3.953 -0.023 0.014 -0.037 -2.078 3.793 0.025
H4 #15 C5 #9 2.668 0.559 0.963 -0.405 7.821 3.633 0.027
H4 #15 C6 #10 2.471 1.217 1.852 -0.635 1.205 3.599 0.028
H4 #15 H3 #14 2.385 0.120 0.299 -0.179 2.301 2.970 0.022
H61 #16 C4 #7 2.884 0.319 0.609 -0.290 0.000 3.793 0.025
H61 #16 N1 #8 2.807 0.228 0.507 -0.279 0.000 3.563 0.030
H61 #16 O3 #11 3.080 -0.029 0.080 -0.109 0.000 3.280 0.036
H61 #16 H4 #15 2.290 0.229 0.461 -0.232 0.000 2.970 0.022
H62 #17 C4 #7 3.973 -0.023 0.014 -0.036 0.000 3.793 0.025
H62 #17 N1 #8 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030
H62 #17 O3 #11 2.473 0.524 0.974 -0.450 0.000 3.280 0.036
H63 #18 C4 #7 2.884 0.319 0.609 -0.290 0.000 3.793 0.025
H63 #18 N1 #8 2.807 0.228 0.507 -0.279 0.000 3.563 0.030
H63 #18 O3 #11 3.080 -0.029 0.080 -0.109 0.000 3.280 0.036
H63 #18 H4 #15 2.290 0.229 0.461 -0.232 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
10-(2-FURYL)-4,8-DIMETHYL-4,8-DIAZA-1,5-DIOXADECALIN 981051411
New Structure Name/Conformational Index: DUJMEA
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 8
PI PAIR ON SP2-N 11
SUBRING 2 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 15
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR O1 #2 OR C2 #3 CR C3 #4 CR
N1 #5 NR C100 #6 CR C4 #7 CR O2 #8 OR
C5 #9 CR C6 #10 CR N2 #11 NR C200 #12 CR
C7 #13 C5A C8 #14 C5B O3 #15 OFUR C9 #16 C5A
C10 #17 C5B H4 #18 HC H8 #19 HC H9 #20 HC
H10 #21 HC H21 #22 HC H22 #23 HC H31 #24 HC
H32 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC
H51 #29 HC H52 #30 HC H61 #31 HC H62 #32 HC
H21_ #33 HC H22_ #34 HC H23_ #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 O1 #2 6 C2 #3 1 C3 #4 1
N1 #5 8 C100 #6 1 C4 #7 1 O2 #8 6
C5 #9 1 C6 #10 1 N2 #11 8 C200 #12 1
C7 #13 63 C8 #14 64 O3 #15 59 C9 #16 63
C10 #17 64 H4 #18 5 H8 #19 5 H9 #20 5
H10 #21 5 H21 #22 5 H22 #23 5 H31 #24 5
H32 #25 5 H11 #26 5 H12 #27 5 H13 #28 5
H51 #29 5 H52 #30 5 H61 #31 5 H62 #32 5
H21_ #33 5 H22_ #34 5 H23_ #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000
N1 #5 0.000 C100 #6 0.000 C4 #7 0.000 O2 #8 0.000
C5 #9 0.000 C6 #10 0.000 N2 #11 0.000 C200 #12 0.000
C7 #13 0.000 C8 #14 0.000 O3 #15 0.000 C9 #16 0.000
C10 #17 0.000 H4 #18 0.000 H8 #19 0.000 H9 #20 0.000
H10 #21 0.000 H21 #22 0.000 H22 #23 0.000 H31 #24 0.000
H32 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H51 #29 0.000 H52 #30 0.000 H61 #31 0.000 H62 #32 0.000
H21_ #33 0.000 H22_ #34 0.000 H23_ #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.730 O1 #2 -0.560 C2 #3 0.280 C3 #4 0.270
N1 #5 -0.810 C100 #6 0.270 C4 #7 0.550 O2 #8 -0.560
C5 #9 0.280 C6 #10 0.270 N2 #11 -0.810 C200 #12 0.270
C7 #13 -0.040 C8 #14 -0.150 O3 #15 -0.280 C9 #16 -0.010
C10 #17 -0.150 H4 #18 0.000 H8 #19 0.150 H9 #20 0.150
H10 #21 0.150 H21 #22 0.000 H22 #23 0.000 H31 #24 0.000
H32 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H51 #29 0.000 H52 #30 0.000 H61 #31 0.000 H62 #32 0.000
H21_ #33 0.000 H22_ #34 0.000 H23_ #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 143.61647
Bond Stretching 7.14534
Angle Bending 8.45692
Out-of-Plane Bending 0.01525
Stretch-Bend 1.83178
Bond Torsion
Rotatable Bonds 0.04369
Ring Bonds -4.89265
Total Torsion -4.84896
Nonbonded
vdW Repulsion 68.26218
vdW Attraction -41.33148
Net vdW 26.93070
Electrostatic 104.08543
RMS gradient = 2.64E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #2 1 6 0 1.452 1.418 0.034 0.390 5.047
C1 #1 C4 #7 1 1 0 1.630 1.508 0.122 3.600 4.258
C1 #1 N2 #11 1 8 0 1.499 1.451 0.048 0.780 5.084
C1 #1 C7 #13 1 63 0 1.526 1.471 0.055 0.866 4.481
O1 #2 C2 #3 6 1 0 1.433 1.418 0.015 0.075 5.047
C2 #3 C3 #4 1 1 0 1.533 1.508 0.025 0.177 4.258
C2 #3 H21 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #3 H22 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #4 N1 #5 1 8 0 1.468 1.451 0.017 0.102 5.084
C3 #4 H31 #24 1 5 0 1.097 1.093 0.004 0.004 4.766
C3 #4 H32 #25 1 5 0 1.097 1.093 0.004 0.006 4.766
N1 #5 C100 #6 8 1 0 1.458 1.451 0.007 0.019 5.084
N1 #5 C4 #7 8 1 0 1.484 1.451 0.033 0.383 5.084
C100 #6 H11 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C100 #6 H12 #27 1 5 0 1.096 1.093 0.003 0.002 4.766
C100 #6 H13 #28 1 5 0 1.096 1.093 0.003 0.002 4.766
C4 #7 O2 #8 1 6 0 1.446 1.418 0.028 0.277 5.047
C4 #7 H4 #18 1 5 0 1.099 1.093 0.006 0.011 4.766
O2 #8 C5 #9 6 1 0 1.424 1.418 0.006 0.013 5.047
C5 #9 C6 #10 1 1 0 1.527 1.508 0.019 0.110 4.258
C5 #9 H51 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #9 H52 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C6 #10 N2 #11 1 8 0 1.471 1.451 0.020 0.136 5.084
C6 #10 H61 #31 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #10 H62 #32 1 5 0 1.096 1.093 0.003 0.004 4.766
N2 #11 C200 #12 8 1 0 1.463 1.451 0.012 0.053 5.084
C200 #12 H21_ #33 1 5 0 1.096 1.093 0.003 0.002 4.766
C200 #12 H22_ #34 1 5 0 1.097 1.093 0.004 0.004 4.766
C200 #12 H23_ #35 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #13 C8 #14 63 64 0 1.386 1.377 0.009 0.037 7.118
C7 #13 O3 #15 63 59 0 1.371 1.360 0.011 0.053 5.787
C8 #14 C10 #17 64 64 0 1.414 1.418 -0.004 0.004 4.313
C8 #14 H8 #19 64 5 0 1.081 1.080 0.001 0.000 5.506
O3 #15 C9 #16 59 63 0 1.356 1.360 -0.004 0.006 5.787
C9 #16 C10 #17 63 64 0 1.374 1.377 -0.003 0.006 7.118
C9 #16 H9 #20 63 5 0 1.081 1.080 0.001 0.000 5.531
C10 #17 H10 #21 64 5 0 1.081 1.080 0.001 0.000 5.506
TOTAL BOND STRAIN ENERGY = 7.1453
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 C4 6 1 1 0 109.989 108.133 1.856 0.074 0.992
O1 C1 #1 N2 6 1 8 0 108.947 112.223 -3.276 0.321 1.333
O1 C1 #1 C7 6 1 63 0 108.556 106.535 2.021 0.119 1.351
C4 C1 #1 N2 1 1 8 0 110.944 108.290 2.654 0.118 0.777
C4 C1 #1 C7 1 1 63 0 109.705 110.058 -0.353 0.003 1.006
N2 C1 #1 C7 8 1 63 0 108.650 110.598 -1.948 0.093 1.104
C1 O1 #2 C2 1 6 1 0 114.231 106.926 7.305 1.329 1.197
O1 C2 #3 C3 6 1 1 0 113.942 108.133 5.809 0.704 0.992
O1 C2 #3 H21 6 1 5 0 109.914 108.577 1.337 0.030 0.781
O1 C2 #3 H22 6 1 5 0 106.747 108.577 -1.830 0.058 0.781
C3 C2 #3 H21 1 1 5 0 110.518 110.549 -0.031 0.000 0.636
C3 C2 #3 H22 1 1 5 0 109.007 110.549 -1.542 0.034 0.636
H21 C2 #3 H22 5 1 5 0 106.363 108.836 -2.473 0.070 0.516
C2 C3 #4 N1 1 1 8 0 110.483 108.290 2.193 0.081 0.777
C2 C3 #4 H31 1 1 5 0 108.311 110.549 -2.238 0.071 0.636
C2 C3 #4 H32 1 1 5 0 109.465 110.549 -1.084 0.017 0.636
N1 C3 #4 H31 8 1 5 0 109.915 110.297 -0.382 0.002 0.653
N1 C3 #4 H32 8 1 5 0 111.129 110.297 0.832 0.010 0.653
H31 C3 #4 H32 5 1 5 0 107.448 108.836 -1.388 0.022 0.516
C3 N1 #5 C100 1 8 1 0 111.521 107.018 4.503 0.469 1.090
C3 N1 #5 C4 1 8 1 0 108.334 107.018 1.316 0.041 1.090
C100 N1 #5 C4 1 8 1 0 111.743 107.018 4.725 0.516 1.090
N1 C100 #6 H11 8 1 5 0 110.086 110.297 -0.211 0.001 0.653
N1 C100 #6 H12 8 1 5 0 113.117 110.297 2.820 0.112 0.653
N1 C100 #6 H13 8 1 5 0 110.629 110.297 0.332 0.002 0.653
H11 C100 #6 H12 5 1 5 0 107.796 108.836 -1.040 0.012 0.516
H11 C100 #6 H13 5 1 5 0 106.544 108.836 -2.292 0.060 0.516
H12 C100 #6 H13 5 1 5 0 108.413 108.836 -0.423 0.002 0.516
C1 C4 #7 N1 1 1 8 0 112.522 108.290 4.232 0.296 0.777
C1 C4 #7 O2 1 1 6 0 111.883 108.133 3.750 0.298 0.992
C1 C4 #7 H4 1 1 5 0 108.523 110.549 -2.026 0.058 0.636
N1 C4 #7 O2 8 1 6 0 108.658 112.223 -3.565 0.381 1.333
N1 C4 #7 H4 8 1 5 0 108.187 110.297 -2.110 0.065 0.653
O2 C4 #7 H4 6 1 5 0 106.848 108.577 -1.729 0.052 0.781
C4 O2 #8 C5 1 6 1 0 110.923 106.926 3.997 0.407 1.197
O2 C5 #9 C6 6 1 1 0 110.503 108.133 2.370 0.120 0.992
O2 C5 #9 H51 6 1 5 0 107.444 108.577 -1.133 0.022 0.781
O2 C5 #9 H52 6 1 5 0 109.880 108.577 1.303 0.029 0.781
C6 C5 #9 H51 1 1 5 0 109.588 110.549 -0.961 0.013 0.636
C6 C5 #9 H52 1 1 5 0 111.810 110.549 1.261 0.022 0.636
H51 C5 #9 H52 5 1 5 0 107.473 108.836 -1.363 0.021 0.516
C5 C6 #10 N2 1 1 8 0 111.129 108.290 2.839 0.135 0.777
C5 C6 #10 H61 1 1 5 0 109.459 110.549 -1.090 0.017 0.636
C5 C6 #10 H62 1 1 5 0 108.090 110.549 -2.459 0.086 0.636
N2 C6 #10 H61 8 1 5 0 110.530 110.297 0.233 0.001 0.653
N2 C6 #10 H62 8 1 5 0 109.714 110.297 -0.583 0.005 0.653
H61 C6 #10 H62 5 1 5 0 107.827 108.836 -1.009 0.012 0.516
C1 N2 #11 C6 1 8 1 0 110.227 107.018 3.209 0.241 1.090
C1 N2 #11 C200 1 8 1 0 113.230 107.018 6.212 0.882 1.090
C6 N2 #11 C200 1 8 1 0 109.678 107.018 2.660 0.166 1.090
N2 C200 #12 H21_ 8 1 5 0 112.926 110.297 2.629 0.097 0.653
N2 C200 #12 H22_ 8 1 5 0 110.025 110.297 -0.272 0.001 0.653
N2 C200 #12 H23_ 8 1 5 0 111.882 110.297 1.585 0.036 0.653
H21_ C200 #12 H22_ 5 1 5 0 107.570 108.836 -1.266 0.018 0.516
H21_ C200 #12 H23_ 5 1 5 0 108.603 108.836 -0.233 0.001 0.516
H22_ C200 #12 H23_ 5 1 5 0 105.480 108.836 -3.356 0.130 0.516
C1 C7 #13 C8 1 63 64 0 133.826 131.378 2.448 0.095 0.737
C1 C7 #13 O3 1 63 59 0 117.147 115.253 1.894 0.091 1.175
C8 C7 #13 O3 64 63 59 0 108.982 110.108 -1.126 0.029 1.035
C7 C8 #14 C10 63 64 64 0 106.922 108.239 -1.317 0.033 0.866
C7 C8 #14 H8 63 64 5 0 125.440 126.170 -0.730 0.006 0.501
C10 C8 #14 H8 64 64 5 0 127.637 127.405 0.232 0.001 0.546
C7 O3 #15 C9 63 59 63 0 107.401 106.313 1.088 0.033 1.273
O3 C9 #16 C10 59 63 64 0 110.598 110.108 0.490 0.005 1.035
O3 C9 #16 H9 59 63 5 0 115.536 114.076 1.460 0.036 0.784
C10 C9 #16 H9 64 63 5 0 133.866 131.721 2.145 0.057 0.577
C8 C10 #17 C9 64 64 63 0 106.083 108.239 -2.156 0.090 0.866
C8 C10 #17 H10 64 64 5 0 127.718 127.405 0.313 0.001 0.546
C9 C10 #17 H10 63 64 5 0 126.197 126.170 0.027 0.000 0.501
TOTAL ANGLE STRAIN ENERGY = 8.4569
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 C4 6 1 1 0 109.989 1.856 0.034 0.066 0.417
C4 C1 #1 O1 1 1 6 0 109.989 1.856 0.122 0.098 0.173
O1 C1 #1 N2 6 1 8 0 108.947 -3.276 0.034 -0.084 0.300
N2 C1 #1 O1 8 1 6 0 108.947 -3.276 0.048 -0.120 0.300
O1 C1 #1 C7 6 1 63 0 108.556 2.021 0.034 0.052 0.300
C7 C1 #1 O1 63 1 6 0 108.556 2.021 0.055 0.083 0.300
C4 C1 #1 N2 1 1 8 0 110.944 2.654 0.122 0.110 0.136
N2 C1 #1 C4 8 1 1 0 110.944 2.654 0.048 0.091 0.282
C4 C1 #1 C7 1 1 63 0 109.705 -0.353 0.122 -0.032 0.300
C7 C1 #1 C4 63 1 1 0 109.705 -0.353 0.055 -0.015 0.300
N2 C1 #1 C7 8 1 63 0 108.650 -1.948 0.048 -0.071 0.300
C7 C1 #1 N2 63 1 8 0 108.650 -1.948 0.055 -0.080 0.300
C1 O1 #2 C2 1 6 1 0 114.231 7.305 0.034 0.192 0.309
C2 O1 #2 C1 1 6 1 0 114.231 7.305 0.015 0.083 0.309
O1 C2 #3 C3 6 1 1 0 113.942 5.809 0.015 0.089 0.417
C3 C2 #3 O1 1 1 6 0 113.942 5.809 0.025 0.062 0.173
O1 C2 #3 H21 6 1 5 0 109.914 1.337 0.015 0.021 0.436
H21 C2 #3 O1 5 1 6 0 109.914 1.337 0.002 0.000 0.013
O1 C2 #3 H22 6 1 5 0 106.747 -1.830 0.015 -0.029 0.436
H22 C2 #3 O1 5 1 6 0 106.747 -1.830 0.002 0.000 0.013
C3 C2 #3 H21 1 1 5 0 110.518 -0.031 0.025 0.000 0.227
H21 C2 #3 C3 5 1 1 0 110.518 -0.031 0.002 0.000 0.070
C3 C2 #3 H22 1 1 5 0 109.007 -1.542 0.025 -0.022 0.227
H22 C2 #3 C3 5 1 1 0 109.007 -1.542 0.002 -0.001 0.070
H21 C2 #3 H22 5 1 5 0 106.363 -2.473 0.002 -0.001 0.115
H22 C2 #3 H21 5 1 5 0 106.363 -2.473 0.002 -0.002 0.115
C2 C3 #4 N1 1 1 8 0 110.483 2.193 0.025 0.018 0.136
N1 C3 #4 C2 8 1 1 0 110.483 2.193 0.017 0.026 0.282
C2 C3 #4 H31 1 1 5 0 108.311 -2.238 0.025 -0.031 0.227
H31 C3 #4 C2 5 1 1 0 108.311 -2.238 0.004 -0.001 0.070
C2 C3 #4 H32 1 1 5 0 109.465 -1.084 0.025 -0.015 0.227
H32 C3 #4 C2 5 1 1 0 109.465 -1.084 0.004 -0.001 0.070
N1 C3 #4 H31 8 1 5 0 109.915 -0.382 0.017 -0.006 0.358
H31 C3 #4 N1 5 1 8 0 109.915 -0.382 0.004 0.000 0.027
N1 C3 #4 H32 8 1 5 0 111.129 0.832 0.017 0.013 0.358
H32 C3 #4 N1 5 1 8 0 111.129 0.832 0.004 0.000 0.027
H31 C3 #4 H32 5 1 5 0 107.448 -1.388 0.004 -0.001 0.115
H32 C3 #4 H31 5 1 5 0 107.448 -1.388 0.004 -0.002 0.115
C3 N1 #5 C100 1 8 1 0 111.521 4.503 0.017 0.060 0.312
C100 N1 #5 C3 1 8 1 0 111.521 4.503 0.007 0.025 0.312
C3 N1 #5 C4 1 8 1 0 108.334 1.316 0.017 0.018 0.312
C4 N1 #5 C3 1 8 1 0 108.334 1.316 0.033 0.035 0.312
C100 N1 #5 C4 1 8 1 0 111.743 4.725 0.007 0.027 0.312
C4 N1 #5 C100 1 8 1 0 111.743 4.725 0.033 0.124 0.312
N1 C100 #6 H11 8 1 5 0 110.086 -0.211 0.007 -0.001 0.358
H11 C100 #6 N1 5 1 8 0 110.086 -0.211 0.003 0.000 0.027
N1 C100 #6 H12 8 1 5 0 113.117 2.820 0.007 0.018 0.358
H12 C100 #6 N1 5 1 8 0 113.117 2.820 0.003 0.001 0.027
N1 C100 #6 H13 8 1 5 0 110.629 0.332 0.007 0.002 0.358
H13 C100 #6 N1 5 1 8 0 110.629 0.332 0.003 0.000 0.027
H11 C100 #6 H12 5 1 5 0 107.796 -1.040 0.003 -0.001 0.115
H12 C100 #6 H11 5 1 5 0 107.796 -1.040 0.003 -0.001 0.115
H11 C100 #6 H13 5 1 5 0 106.544 -2.292 0.003 -0.002 0.115
H13 C100 #6 H11 5 1 5 0 106.544 -2.292 0.003 -0.002 0.115
H12 C100 #6 H13 5 1 5 0 108.413 -0.423 0.003 0.000 0.115
H13 C100 #6 H12 5 1 5 0 108.413 -0.423 0.003 0.000 0.115
C1 C4 #7 N1 1 1 8 0 112.522 4.232 0.122 0.176 0.136
N1 C4 #7 C1 8 1 1 0 112.522 4.232 0.033 0.100 0.282
C1 C4 #7 O2 1 1 6 0 111.883 3.750 0.122 0.199 0.173
O2 C4 #7 C1 6 1 1 0 111.883 3.750 0.028 0.111 0.417
C1 C4 #7 H4 1 1 5 0 108.523 -2.026 0.122 -0.141 0.227
H4 C4 #7 C1 5 1 1 0 108.523 -2.026 0.006 -0.002 0.070
N1 C4 #7 O2 8 1 6 0 108.658 -3.565 0.033 -0.090 0.300
O2 C4 #7 N1 6 1 8 0 108.658 -3.565 0.028 -0.076 0.300
N1 C4 #7 H4 8 1 5 0 108.187 -2.110 0.033 -0.063 0.358
H4 C4 #7 N1 5 1 8 0 108.187 -2.110 0.006 -0.001 0.027
O2 C4 #7 H4 6 1 5 0 106.848 -1.729 0.028 -0.054 0.436
H4 C4 #7 O2 5 1 6 0 106.848 -1.729 0.006 0.000 0.013
C4 O2 #8 C5 1 6 1 0 110.923 3.997 0.028 0.088 0.309
C5 O2 #8 C4 1 6 1 0 110.923 3.997 0.006 0.019 0.309
O2 C5 #9 C6 6 1 1 0 110.503 2.370 0.006 0.015 0.417
C6 C5 #9 O2 1 1 6 0 110.503 2.370 0.019 0.020 0.173
O2 C5 #9 H51 6 1 5 0 107.444 -1.133 0.006 -0.008 0.436
H51 C5 #9 O2 5 1 6 0 107.444 -1.133 0.002 0.000 0.013
O2 C5 #9 H52 6 1 5 0 109.880 1.303 0.006 0.009 0.436
H52 C5 #9 O2 5 1 6 0 109.880 1.303 0.004 0.000 0.013
C6 C5 #9 H51 1 1 5 0 109.588 -0.961 0.019 -0.011 0.227
H51 C5 #9 C6 5 1 1 0 109.588 -0.961 0.002 0.000 0.070
C6 C5 #9 H52 1 1 5 0 111.810 1.261 0.019 0.014 0.227
H52 C5 #9 C6 5 1 1 0 111.810 1.261 0.004 0.001 0.070
H51 C5 #9 H52 5 1 5 0 107.473 -1.363 0.002 -0.001 0.115
H52 C5 #9 H51 5 1 5 0 107.473 -1.363 0.004 -0.001 0.115
C5 C6 #10 N2 1 1 8 0 111.129 2.839 0.019 0.019 0.136
N2 C6 #10 C5 8 1 1 0 111.129 2.839 0.020 0.040 0.282
C5 C6 #10 H61 1 1 5 0 109.459 -1.090 0.019 -0.012 0.227
H61 C6 #10 C5 5 1 1 0 109.459 -1.090 0.005 -0.001 0.070
C5 C6 #10 H62 1 1 5 0 108.090 -2.459 0.019 -0.027 0.227
H62 C6 #10 C5 5 1 1 0 108.090 -2.459 0.003 -0.002 0.070
N2 C6 #10 H61 8 1 5 0 110.530 0.233 0.020 0.004 0.358
H61 C6 #10 N2 5 1 8 0 110.530 0.233 0.005 0.000 0.027
N2 C6 #10 H62 8 1 5 0 109.714 -0.583 0.020 -0.010 0.358
H62 C6 #10 N2 5 1 8 0 109.714 -0.583 0.003 0.000 0.027
H61 C6 #10 H62 5 1 5 0 107.827 -1.009 0.005 -0.001 0.115
H62 C6 #10 H61 5 1 5 0 107.827 -1.009 0.003 -0.001 0.115
C1 N2 #11 C6 1 8 1 0 110.227 3.209 0.048 0.122 0.312
C6 N2 #11 C1 1 8 1 0 110.227 3.209 0.020 0.049 0.312
C1 N2 #11 C200 1 8 1 0 113.230 6.212 0.048 0.236 0.312
C200 N2 #11 C1 1 8 1 0 113.230 6.212 0.012 0.059 0.312
C6 N2 #11 C200 1 8 1 0 109.678 2.660 0.020 0.041 0.312
C200 N2 #11 C6 1 8 1 0 109.678 2.660 0.012 0.025 0.312
N2 C200 #12 H21_ 8 1 5 0 112.926 2.629 0.012 0.029 0.358
H21_ C200 #12 N2 5 1 8 0 112.926 2.629 0.003 0.000 0.027
N2 C200 #12 H22_ 8 1 5 0 110.025 -0.272 0.012 -0.003 0.358
H22_ C200 #12 N2 5 1 8 0 110.025 -0.272 0.004 0.000 0.027
N2 C200 #12 H23_ 8 1 5 0 111.882 1.585 0.012 0.017 0.358
H23_ C200 #12 N2 5 1 8 0 111.882 1.585 0.001 0.000 0.027
H21_ C200 #12 H22_ 5 1 5 0 107.570 -1.266 0.003 -0.001 0.115
H22_ C200 #12 H21_ 5 1 5 0 107.570 -1.266 0.004 -0.001 0.115
H21_ C200 #12 H23_ 5 1 5 0 108.603 -0.233 0.003 0.000 0.115
H23_ C200 #12 H21_ 5 1 5 0 108.603 -0.233 0.001 0.000 0.115
H22_ C200 #12 H23_ 5 1 5 0 105.480 -3.356 0.004 -0.003 0.115
H23_ C200 #12 H22_ 5 1 5 0 105.480 -3.356 0.001 -0.001 0.115
C1 C7 #13 C8 1 63 64 0 133.826 2.448 0.055 0.101 0.300
C8 C7 #13 C1 64 63 1 0 133.826 2.448 0.009 0.016 0.300
C1 C7 #13 O3 1 63 59 0 117.147 1.894 0.055 0.078 0.300
O3 C7 #13 C1 59 63 1 0 117.147 1.894 0.011 0.016 0.300
C8 C7 #13 O3 64 63 59 0 108.982 -1.126 0.009 -0.008 0.332
O3 C7 #13 C8 59 63 64 0 108.982 -1.126 0.011 -0.028 0.852
C7 C8 #14 C10 63 64 64 0 106.922 -1.317 0.009 -0.006 0.206
C10 C8 #14 C7 64 64 63 0 106.922 -1.317 -0.004 0.000 0.030
C7 C8 #14 H8 63 64 5 0 125.440 -0.730 0.009 -0.005 0.345
H8 C8 #14 C7 5 64 63 0 125.440 -0.730 0.001 0.000 0.086
C10 C8 #14 H8 64 64 5 0 127.637 0.232 -0.004 -0.001 0.369
H8 C8 #14 C10 5 64 64 0 127.637 0.232 0.001 0.000 0.085
C7 O3 #15 C9 63 59 63 0 107.401 1.088 0.011 0.016 0.497
C9 O3 #15 C7 63 59 63 0 107.401 1.088 -0.004 -0.005 0.497
O3 C9 #16 C10 59 63 64 0 110.598 0.490 -0.004 -0.004 0.852
C10 C9 #16 O3 64 63 59 0 110.598 0.490 -0.003 -0.001 0.332
O3 C9 #16 H9 59 63 5 0 115.536 1.460 -0.004 -0.008 0.588
H9 C9 #16 O3 5 63 59 0 115.536 1.460 0.001 0.000 0.067
C10 C9 #16 H9 64 63 5 0 133.866 2.145 -0.003 -0.007 0.370
H9 C9 #16 C10 5 63 64 0 133.866 2.145 0.001 0.000 0.055
C8 C10 #17 C9 64 64 63 0 106.083 -2.156 -0.004 0.001 0.030
C9 C10 #17 C8 63 64 64 0 106.083 -2.156 -0.003 0.004 0.206
C8 C10 #17 H10 64 64 5 0 127.718 0.313 -0.004 -0.001 0.369
H10 C10 #17 C8 5 64 64 0 127.718 0.313 0.001 0.000 0.085
C9 C10 #17 H10 63 64 5 0 126.197 0.027 -0.003 0.000 0.345
H10 C10 #17 C9 5 64 63 0 126.197 0.027 0.001 0.000 0.086
TOTAL STRETCH-BEND STRAIN ENERGY = 1.8318
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N1 C100 C4 #7 1 8 1 1 -52.435 0.000 0.000
C3 N1 C4 C100 #6 1 8 1 1 50.971 0.000 0.000
C100 N1 C4 C3 #4 1 8 1 1 -52.550 0.000 0.000
C1 N2 C6 C200 #12 1 8 1 1 -50.197 0.000 0.000
C1 N2 C200 C6 #10 1 8 1 1 51.672 0.000 0.000
C6 N2 C200 C1 #1 1 8 1 1 -49.959 0.000 0.000
C1 C7 C8 O3 #15 1 63 64 59 2.469 0.007 0.050
C1 C7 O3 C8 #14 1 63 59 64 -2.002 0.004 0.050
C8 C7 O3 C1 #1 64 63 59 1 1.884 0.004 0.050
C7 C8 C10 H8 #19 63 64 64 5 -0.260 0.000 0.006
C7 C8 H8 C10 #17 63 64 5 64 0.306 0.000 0.006
C10 C8 H8 C7 #13 64 64 5 63 -0.314 0.000 0.006
O3 C9 C10 H9 #20 59 63 64 5 0.251 0.000 0.033
O3 C9 H9 C10 #17 59 63 5 64 -0.260 0.000 0.033
C10 C9 H9 O3 #15 64 63 5 59 0.326 0.000 0.033
C8 C10 C9 H10 #21 64 64 63 5 -0.406 0.000 0.006
C8 C10 H10 C9 #16 64 64 5 63 0.493 0.000 0.006
C9 C10 H10 C8 #14 63 64 5 64 -0.483 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0153
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O1 #2 C2 #3 C3 1 6 1 1 0 -52.917 -0.040 -0.681 0.755 0.755
C1 O1 #2 C2 #3 H21 1 6 1 5 0 71.746 0.715 0.571 0.319 0.570
C1 O1 #2 C2 #3 H22 1 6 1 5 0 -173.298 0.024 0.571 0.319 0.570
C1 C4 #7 N1 #5 C3 1 1 8 1 0 56.548 0.209 -0.439 0.786 0.272
C1 C4 #7 N1 #5 C100 1 1 8 1 0 179.793 0.000 -0.439 0.786 0.272
C1 C4 #7 O2 #8 C5 1 1 6 1 0 54.460 -0.023 -0.681 0.755 0.755
C1 N2 #11 C6 #10 C5 1 8 1 1 0 -57.146 0.218 -0.439 0.786 0.272
C1 N2 #11 C6 #10 H61 1 8 1 5 0 64.596 -0.025 0.393 -0.385 0.562
C1 N2 #11 C6 #10 H62 1 8 1 5 0 -176.624 0.003 0.393 -0.385 0.562
C1 N2 #11 C200 #12 H21_ 1 8 1 5 0 -61.029 -0.003 0.393 -0.385 0.562
C1 N2 #11 C200 #12 H22_ 1 8 1 5 0 178.772 0.000 0.393 -0.385 0.562
C1 N2 #11 C200 #12 H23_ 1 8 1 5 0 61.868 -0.009 0.393 -0.385 0.562
C1 C7 #13 C8 #14 C10 1 63 64 64 0 -178.577 0.004 0.000 7.000 0.000
C1 C7 #13 C8 #14 H8 1 63 64 5 0 1.104 0.003 0.000 7.000 0.000
C1 C7 #13 O3 #15 C9 1 63 59 63 0 179.084 0.002 0.000 7.000 0.000
O1 C1 #1 C4 #7 N1 6 1 1 8 0 -50.449 0.018 0.000 0.000 0.300
O1 C1 #1 C4 #7 O2 6 1 1 6 0 72.219 1.628 0.408 1.397 0.961
O1 C1 #1 C4 #7 H4 6 1 1 5 0 -170.137 0.045 -0.654 1.072 0.279
O1 C1 #1 N2 #11 C6 6 1 8 1 0 -72.096 -0.223 0.000 -0.300 0.500
O1 C1 #1 N2 #11 C200 6 1 8 1 0 51.181 -0.156 0.000 -0.300 0.500
O1 C1 #1 C7 #13 C8 6 1 63 64 0 -19.308 0.000 0.000 0.000 0.000
O1 C1 #1 C7 #13 O3 6 1 63 59 0 163.467 0.000 0.000 0.000 0.000
O1 C2 #3 C3 #4 N1 6 1 1 8 0 58.362 0.001 0.000 0.000 0.300
O1 C2 #3 C3 #4 H31 6 1 1 5 0 178.801 0.001 -0.654 1.072 0.279
O1 C2 #3 C3 #4 H32 6 1 1 5 0 -64.331 0.406 -0.654 1.072 0.279
C2 O1 #2 C1 #1 C4 1 6 1 1 0 47.273 -0.083 -0.681 0.755 0.755
C2 O1 #2 C1 #1 N2 1 6 1 8 0 169.078 0.016 0.000 0.000 0.200
C2 O1 #2 C1 #1 C7 1 6 1 63 0 -72.765 0.022 0.000 0.000 0.200
C2 C3 #4 N1 #5 C100 1 1 8 1 0 177.427 0.003 -0.439 0.786 0.272
C2 C3 #4 N1 #5 C4 1 1 8 1 0 -59.194 0.248 -0.439 0.786 0.272
C3 N1 #5 C100 #6 H11 1 8 1 5 0 -63.641 -0.020 0.393 -0.385 0.562
C3 N1 #5 C100 #6 H12 1 8 1 5 0 57.019 0.036 0.393 -0.385 0.562
C3 N1 #5 C100 #6 H13 1 8 1 5 0 178.867 0.000 0.393 -0.385 0.562
C3 N1 #5 C4 #7 O2 1 8 1 6 0 -67.915 -0.236 0.000 -0.300 0.500
C3 N1 #5 C4 #7 H4 1 8 1 5 0 176.432 0.004 0.393 -0.385 0.562
N1 C3 #4 C2 #3 H21 8 1 1 5 0 -65.977 -1.546 -0.744 -1.235 0.337
N1 C3 #4 C2 #3 H22 8 1 1 5 0 177.467 -0.001 -0.744 -1.235 0.337
N1 C4 #7 C1 #1 N2 8 1 1 8 0 -171.058 0.027 1.055 0.834 0.000
N1 C4 #7 C1 #1 C7 8 1 1 63 0 68.890 0.016 0.000 0.000 0.300
N1 C4 #7 O2 #8 C5 8 1 6 1 0 179.300 0.000 0.000 0.000 0.200
C100 N1 #5 C3 #4 H31 1 8 1 5 0 57.953 0.026 0.393 -0.385 0.562
C100 N1 #5 C3 #4 H32 1 8 1 5 0 -60.857 -0.001 0.393 -0.385 0.562
C100 N1 #5 C4 #7 O2 1 8 1 6 0 55.330 -0.195 0.000 -0.300 0.500
C100 N1 #5 C4 #7 H4 1 8 1 5 0 -60.323 0.003 0.393 -0.385 0.562
C4 C1 #1 N2 #11 C6 1 1 8 1 0 49.128 0.108 -0.439 0.786 0.272
C4 C1 #1 N2 #11 C200 1 1 8 1 0 172.405 0.022 -0.439 0.786 0.272
C4 C1 #1 C7 #13 C8 1 1 63 64 0 -139.522 0.000 0.000 0.000 0.000
C4 C1 #1 C7 #13 O3 1 1 63 59 0 43.253 0.000 0.000 0.000 0.000
C4 N1 #5 C3 #4 H31 1 8 1 5 0 -178.668 0.001 0.393 -0.385 0.562
C4 N1 #5 C3 #4 H32 1 8 1 5 0 62.522 -0.013 0.393 -0.385 0.562
C4 N1 #5 C100 #6 H11 1 8 1 5 0 174.940 0.008 0.393 -0.385 0.562
C4 N1 #5 C100 #6 H12 1 8 1 5 0 -64.401 -0.024 0.393 -0.385 0.562
C4 N1 #5 C100 #6 H13 1 8 1 5 0 57.447 0.031 0.393 -0.385 0.562
C4 O2 #8 C5 #9 C6 1 6 1 1 0 -61.957 0.090 -0.681 0.755 0.755
C4 O2 #8 C5 #9 H51 1 6 1 5 0 178.526 0.001 0.571 0.319 0.570
C4 O2 #8 C5 #9 H52 1 6 1 5 0 61.892 0.670 0.571 0.319 0.570
O2 C4 #7 C1 #1 N2 6 1 1 8 0 -48.390 0.027 0.000 0.000 0.300
O2 C4 #7 C1 #1 C7 6 1 1 63 0 -168.442 0.027 0.000 0.000 0.300
O2 C5 #9 C6 #10 N2 6 1 1 8 0 63.856 0.003 0.000 0.000 0.300
O2 C5 #9 C6 #10 H61 6 1 1 5 0 -58.508 0.282 -0.654 1.072 0.279
O2 C5 #9 C6 #10 H62 6 1 1 5 0 -175.701 0.009 -0.654 1.072 0.279
C5 O2 #8 C4 #7 H4 1 6 1 5 0 -64.183 0.675 0.571 0.319 0.570
C5 C6 #10 N2 #11 C200 1 1 8 1 0 177.531 0.002 -0.439 0.786 0.272
C6 N2 #11 C1 #1 C7 1 8 1 63 0 169.806 0.025 0.000 -0.300 0.500
C6 N2 #11 C200 #12 H21_ 1 8 1 5 0 62.549 -0.014 0.393 -0.385 0.562
C6 N2 #11 C200 #12 H22_ 1 8 1 5 0 -57.649 0.029 0.393 -0.385 0.562
C6 N2 #11 C200 #12 H23_ 1 8 1 5 0 -174.554 0.009 0.393 -0.385 0.562
N2 C1 #1 C4 #7 H4 8 1 1 5 0 69.254 -1.564 -0.744 -1.235 0.337
N2 C1 #1 C7 #13 C8 8 1 63 64 0 99.038 0.000 0.000 0.000 0.000
N2 C1 #1 C7 #13 O3 8 1 63 59 0 -78.187 0.000 0.000 0.000 0.000
N2 C6 #10 C5 #9 H51 8 1 1 5 0 -177.930 -0.001 -0.744 -1.235 0.337
N2 C6 #10 C5 #9 H52 8 1 1 5 0 -58.874 -1.469 -0.744 -1.235 0.337
C200 N2 #11 C1 #1 C7 1 8 1 63 0 -66.917 -0.238 0.000 -0.300 0.500
C200 N2 #11 C6 #10 H61 1 8 1 5 0 -60.727 0.000 0.393 -0.385 0.562
C200 N2 #11 C6 #10 H62 1 8 1 5 0 58.052 0.025 0.393 -0.385 0.562
C7 C1 #1 C4 #7 H4 63 1 1 5 0 -50.798 0.017 0.000 0.000 0.300
C7 C8 #14 C10 #17 C9 63 64 64 63 0 0.714 0.001 0.000 7.000 0.000
C7 C8 #14 C10 #17 H10 63 64 64 5 0 -179.798 0.000 0.000 7.000 0.000
C7 O3 #15 C9 #16 C10 63 59 63 64 0 -0.748 0.001 0.000 7.000 0.000
C7 O3 #15 C9 #16 H9 63 59 63 5 0 179.531 0.000 0.000 7.000 0.000
C8 C7 #13 O3 #15 C9 64 63 59 63 0 1.200 0.003 0.000 7.000 0.000
C8 C10 #17 C9 #16 O3 64 64 63 59 0 0.015 0.000 0.000 7.000 0.000
C8 C10 #17 C9 #16 H9 64 64 63 5 0 179.667 0.000 0.000 7.000 0.000
O3 C7 #13 C8 #14 C10 59 63 64 64 0 -1.188 0.003 0.000 7.000 0.000
O3 C7 #13 C8 #14 H8 59 63 64 5 0 178.493 0.005 0.000 7.000 0.000
O3 C9 #16 C10 #17 H10 59 63 64 5 0 -179.483 0.001 0.000 7.000 0.000
C9 C10 #17 C8 #14 H8 63 64 64 5 0 -178.957 0.002 0.000 7.000 0.000
H8 C8 #14 C10 #17 H10 5 64 64 5 0 0.530 0.001 0.000 7.000 0.000
H9 C9 #16 C10 #17 H10 5 63 64 5 0 0.169 0.000 0.000 7.000 0.000
H21 C2 #3 C3 #4 H31 5 1 1 5 0 54.462 -0.687 0.284 -1.386 0.314
H21 C2 #3 C3 #4 H32 5 1 1 5 0 171.329 -0.014 0.284 -1.386 0.314
H22 C2 #3 C3 #4 H31 5 1 1 5 0 -62.094 -0.873 0.284 -1.386 0.314
H22 C2 #3 C3 #4 H32 5 1 1 5 0 54.773 -0.695 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H61 5 1 1 5 0 59.706 -0.820 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H62 5 1 1 5 0 -57.487 -0.766 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H61 5 1 1 5 0 178.762 0.000 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H62 5 1 1 5 0 61.569 -0.862 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -4.8490
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
131.060 26.931 68.262 -41.331 104.085 0.044
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 C1 #1 2.916 1.244 2.191 -0.947 16.550 3.938 0.068
N1 #5 O1 #2 2.936 0.786 1.551 -0.766 37.831 3.827 0.069
C100 #6 C1 #1 3.898 -0.068 0.077 -0.145 12.433 3.938 0.068
C100 #6 O1 #2 4.310 -0.045 0.012 -0.056 -11.516 3.771 0.068
C100 #6 C2 #3 3.774 -0.063 0.116 -0.179 4.924 3.938 0.068
C4 #7 C2 #3 2.843 1.694 2.808 -1.114 13.258 3.938 0.068
O2 #8 O1 #2 3.106 0.039 0.409 -0.369 24.746 3.558 0.076
O2 #8 C2 #3 3.524 -0.052 0.159 -0.211 -14.569 3.771 0.068
O2 #8 C3 #4 2.861 0.905 1.717 -0.812 -12.935 3.771 0.068
O2 #8 C100 #6 2.791 1.256 2.209 -0.953 -13.256 3.771 0.068
C5 #9 C1 #1 2.878 1.462 2.492 -1.030 17.385 3.938 0.068
C5 #9 O1 #2 3.617 -0.063 0.115 -0.178 -14.200 3.771 0.068
C5 #9 C2 #3 4.462 -0.046 0.013 -0.060 5.770 3.938 0.068
C5 #9 C3 #4 4.138 -0.062 0.036 -0.098 5.994 3.938 0.068
C5 #9 N1 #5 3.660 -0.040 0.203 -0.243 -15.227 3.984 0.070
C5 #9 C100 #6 4.123 -0.063 0.037 -0.100 6.016 3.938 0.068
C6 #10 O1 #2 2.962 0.546 1.197 -0.651 -12.503 3.771 0.068
C6 #10 C2 #3 4.172 -0.061 0.032 -0.093 5.947 3.938 0.068
C6 #10 C3 #4 4.386 -0.050 0.017 -0.067 5.457 3.938 0.068
C6 #10 N1 #5 4.196 -0.064 0.036 -0.099 -17.104 3.984 0.070
C6 #10 C4 #7 2.861 1.574 2.645 -1.071 12.707 3.938 0.068
N2 #11 C2 #3 3.707 -0.050 0.173 -0.224 -15.036 3.984 0.070
N2 #11 C3 #4 4.221 -0.062 0.033 -0.096 -17.003 3.984 0.070
N2 #11 N1 #5 3.887 -0.069 0.113 -0.182 41.500 4.028 0.072
N2 #11 O2 #8 2.930 0.811 1.587 -0.777 37.914 3.827 0.069
C200 #12 O1 #2 2.806 1.174 2.095 -0.921 -13.187 3.771 0.068
C200 #12 C2 #3 4.213 -0.059 0.028 -0.087 5.890 3.938 0.068
C200 #12 C4 #7 3.906 -0.068 0.075 -0.143 9.350 3.938 0.068
C200 #12 O2 #8 4.276 -0.046 0.013 -0.060 -11.607 3.771 0.068
C200 #12 C5 #9 3.764 -0.062 0.120 -0.182 4.936 3.938 0.068
C7 #13 C2 #3 3.009 1.263 2.209 -0.946 -0.912 4.075 0.067
C7 #13 C3 #4 3.674 -0.019 0.242 -0.261 -0.963 4.075 0.067
C7 #13 N1 #5 3.144 0.838 1.631 -0.792 2.526 4.115 0.069
C7 #13 C100 #6 4.461 -0.053 0.021 -0.073 -0.795 4.075 0.067
C7 #13 O2 #8 3.853 -0.062 0.082 -0.144 1.430 3.936 0.063
C7 #13 C5 #9 4.195 -0.064 0.046 -0.110 -0.876 4.075 0.067
C7 #13 C6 #10 3.762 -0.043 0.182 -0.224 -0.706 4.075 0.067
C7 #13 C200 #12 2.992 1.359 2.342 -0.982 -0.884 4.075 0.067
C8 #14 O1 #2 2.997 0.795 1.527 -0.732 6.866 3.936 0.063
C8 #14 C2 #3 3.375 0.202 0.655 -0.453 -4.072 4.075 0.067
C8 #14 C3 #4 4.377 -0.057 0.026 -0.083 -3.038 4.075 0.067
C8 #14 N1 #5 4.123 -0.069 0.067 -0.137 9.667 4.115 0.069
C8 #14 C4 #7 3.860 -0.058 0.132 -0.190 -5.255 4.075 0.067
C8 #14 N2 #11 3.500 0.105 0.502 -0.397 8.523 4.115 0.069
C8 #14 C200 #12 3.513 0.063 0.413 -0.349 -3.774 4.075 0.067
O3 #15 O1 #2 3.665 -0.072 0.046 -0.118 10.511 3.526 0.076
O3 #15 C2 #3 4.141 -0.051 0.018 -0.069 -6.212 3.747 0.067
O3 #15 N1 #5 3.491 -0.038 0.198 -0.236 21.271 3.805 0.067
O3 #15 C4 #7 2.900 0.668 1.368 -0.700 -13.000 3.747 0.067
O3 #15 N2 #11 3.118 0.256 0.745 -0.490 17.832 3.805 0.067
O3 #15 C200 #12 3.851 -0.064 0.047 -0.111 -6.435 3.747 0.067
C9 #16 C1 #1 3.626 -0.001 0.284 -0.285 -0.495 4.075 0.067
C9 #16 N1 #5 4.517 -0.055 0.021 -0.075 0.589 4.115 0.069
C9 #16 C4 #7 4.179 -0.065 0.048 -0.113 -0.432 4.075 0.067
C9 #16 N2 #11 4.255 -0.066 0.045 -0.111 0.625 4.115 0.069
C9 #16 C200 #12 4.675 -0.043 0.011 -0.054 -0.190 4.075 0.067
C10 #17 C1 #1 3.764 -0.043 0.181 -0.223 -7.151 4.075 0.067
C10 #17 O1 #2 4.339 -0.048 0.018 -0.066 6.355 3.936 0.063
C10 #17 C2 #3 4.601 -0.046 0.014 -0.060 -2.999 4.075 0.067
C10 #17 C4 #7 4.674 -0.043 0.011 -0.054 -5.799 4.075 0.067
C10 #17 N2 #11 4.480 -0.056 0.023 -0.079 8.906 4.115 0.069
C10 #17 C200 #12 4.552 -0.049 0.016 -0.064 -2.922 4.075 0.067
H4 #18 O1 #2 3.446 -0.034 0.022 -0.056 0.000 3.325 0.035
H4 #18 C2 #3 3.814 -0.025 0.013 -0.038 0.000 3.599 0.028
H4 #18 C3 #4 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H4 #18 C100 #6 2.670 0.503 0.890 -0.388 0.000 3.599 0.028
H4 #18 C5 #9 2.612 0.657 1.103 -0.446 0.000 3.599 0.028
H4 #18 C6 #10 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H4 #18 N2 #11 2.887 0.214 0.476 -0.261 0.000 3.667 0.028
H4 #18 C7 #13 2.734 0.626 1.034 -0.408 0.000 3.793 0.025
H4 #18 O3 #15 2.503 0.445 0.862 -0.417 0.000 3.280 0.036
H4 #18 C9 #16 3.796 -0.025 0.024 -0.049 0.000 3.793 0.025
H8 #19 C1 #1 3.077 0.036 0.192 -0.156 8.722 3.599 0.028
H8 #19 O1 #2 2.883 0.026 0.204 -0.178 -9.509 3.325 0.035
H8 #19 C2 #3 3.203 0.000 0.120 -0.120 4.288 3.599 0.028
H8 #19 N2 #11 3.857 -0.025 0.014 -0.040 -10.328 3.667 0.028
H8 #19 C200 #12 3.573 -0.028 0.031 -0.059 3.712 3.599 0.028
H8 #19 O3 #15 3.284 -0.036 0.036 -0.072 -3.137 3.280 0.036
H8 #19 C9 #16 3.280 0.020 0.147 -0.126 -0.112 3.793 0.025
H9 #20 C7 #13 3.194 0.050 0.200 -0.150 -0.461 3.793 0.025
H9 #20 C8 #14 3.301 0.015 0.137 -0.121 -1.672 3.793 0.025
H10 #21 C7 #13 3.301 0.015 0.136 -0.121 -0.446 3.793 0.025
H10 #21 O3 #15 3.283 -0.036 0.036 -0.072 -3.138 3.280 0.036
H10 #21 H8 #19 2.736 -0.013 0.061 -0.074 2.012 2.970 0.022
H10 #21 H9 #20 2.762 -0.016 0.054 -0.069 1.993 2.970 0.022
H21 #22 C1 #1 2.780 0.291 0.591 -0.300 0.000 3.599 0.028
H21 #22 N1 #5 2.775 0.383 0.721 -0.337 0.000 3.667 0.028
H21 #22 C4 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H21 #22 C7 #13 2.770 0.536 0.911 -0.375 0.000 3.793 0.025
H21 #22 C8 #14 2.771 0.533 0.907 -0.374 0.000 3.793 0.025
H21 #22 C10 #17 3.870 -0.024 0.019 -0.043 0.000 3.793 0.025
H21 #22 H8 #19 2.581 0.014 0.122 -0.107 0.000 2.970 0.022
H22 #23 C1 #1 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028
H22 #23 N1 #5 3.403 -0.019 0.071 -0.090 0.000 3.667 0.028
H22 #23 C4 #7 3.813 -0.025 0.013 -0.038 0.000 3.599 0.028
H22 #23 C7 #13 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025
H31 #24 O1 #2 3.401 -0.034 0.026 -0.061 0.000 3.325 0.035
H31 #24 C100 #6 2.658 0.532 0.931 -0.399 0.000 3.599 0.028
H31 #24 C4 #7 3.359 -0.021 0.067 -0.088 0.000 3.599 0.028
H31 #24 H21 #22 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H31 #24 H22 #23 2.477 0.056 0.196 -0.140 0.000 2.970 0.022
H32 #25 C1 #1 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H32 #25 O1 #2 2.786 0.082 0.305 -0.223 0.000 3.325 0.035
H32 #25 C100 #6 2.700 0.436 0.797 -0.361 0.000 3.599 0.028
H32 #25 C4 #7 2.671 0.501 0.888 -0.387 0.000 3.599 0.028
H32 #25 O2 #8 2.539 0.431 0.837 -0.406 0.000 3.325 0.035
H32 #25 C5 #9 3.787 -0.026 0.015 -0.040 0.000 3.599 0.028
H32 #25 H21 #22 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H32 #25 H22 #23 2.448 0.073 0.224 -0.152 0.000 2.970 0.022
H11 #26 C3 #4 2.703 0.429 0.787 -0.358 0.000 3.599 0.028
H11 #26 C4 #7 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028
H11 #26 H31 #24 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H11 #26 H32 #25 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H12 #27 C3 #4 2.697 0.443 0.806 -0.364 0.000 3.599 0.028
H12 #27 C4 #7 2.768 0.310 0.618 -0.308 0.000 3.599 0.028
H12 #27 O2 #8 2.523 0.470 0.892 -0.422 0.000 3.325 0.035
H12 #27 C5 #9 3.841 -0.025 0.012 -0.037 0.000 3.599 0.028
H12 #27 H4 #18 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
H12 #27 H31 #24 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022
H12 #27 H32 #25 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
H13 #28 C3 #4 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H13 #28 C4 #7 2.676 0.488 0.870 -0.382 0.000 3.599 0.028
H13 #28 O2 #8 3.122 -0.028 0.078 -0.107 0.000 3.325 0.035
H13 #28 H4 #18 2.440 0.077 0.232 -0.155 0.000 2.970 0.022
H51 #29 C1 #1 3.884 -0.024 0.010 -0.034 0.000 3.599 0.028
H51 #29 C4 #7 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028
H51 #29 N2 #11 3.413 -0.020 0.068 -0.089 0.000 3.667 0.028
H52 #30 C1 #1 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H52 #30 C4 #7 2.632 0.601 1.025 -0.425 0.000 3.599 0.028
H52 #30 N2 #11 2.748 0.437 0.796 -0.359 0.000 3.667 0.028
H52 #30 H4 #18 2.400 0.108 0.280 -0.172 0.000 2.970 0.022
H61 #31 C1 #1 2.726 0.383 0.722 -0.339 0.000 3.599 0.028
H61 #31 O1 #2 2.672 0.193 0.485 -0.291 0.000 3.325 0.035
H61 #31 C2 #3 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H61 #31 C4 #7 3.235 -0.006 0.106 -0.112 0.000 3.599 0.028
H61 #31 O2 #8 2.670 0.196 0.490 -0.293 0.000 3.325 0.035
H61 #31 C200 #12 2.662 0.523 0.919 -0.396 0.000 3.599 0.028
H61 #31 H51 #29 2.483 0.053 0.191 -0.138 0.000 2.970 0.022
H61 #31 H52 #30 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H62 #32 C1 #1 3.393 -0.023 0.059 -0.083 0.000 3.599 0.028
H62 #32 C4 #7 3.861 -0.024 0.011 -0.035 0.000 3.599 0.028
H62 #32 O2 #8 3.352 -0.035 0.032 -0.067 0.000 3.325 0.035
H62 #32 C200 #12 2.627 0.614 1.044 -0.430 0.000 3.599 0.028
H62 #32 H51 #29 2.447 0.073 0.225 -0.152 0.000 2.970 0.022
H62 #32 H52 #30 2.508 0.041 0.170 -0.130 0.000 2.970 0.022
H21_ #33 C1 #1 2.780 0.291 0.590 -0.299 0.000 3.599 0.028
H21_ #33 O1 #2 2.513 0.495 0.927 -0.432 0.000 3.325 0.035
H21_ #33 C2 #3 3.881 -0.024 0.011 -0.034 0.000 3.599 0.028
H21_ #33 C6 #10 2.709 0.417 0.771 -0.354 0.000 3.599 0.028
H21_ #33 C7 #13 3.460 -0.012 0.078 -0.090 0.000 3.793 0.025
H21_ #33 C8 #14 3.789 -0.025 0.025 -0.049 0.000 3.793 0.025
H21_ #33 H61 #31 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
H21_ #33 H62 #32 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022
H22_ #34 C1 #1 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H22_ #34 C6 #10 2.627 0.616 1.047 -0.430 0.000 3.599 0.028
H22_ #34 C7 #13 3.951 -0.023 0.015 -0.038 0.000 3.793 0.025
H22_ #34 H61 #31 2.991 -0.021 0.020 -0.041 0.000 2.970 0.022
H22_ #34 H62 #32 2.376 0.128 0.312 -0.184 0.000 2.970 0.022
H23_ #35 C1 #1 2.770 0.306 0.613 -0.306 0.000 3.599 0.028
H23_ #35 O1 #2 3.179 -0.032 0.062 -0.095 0.000 3.325 0.035
H23_ #35 C6 #10 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H23_ #35 C7 #13 2.685 0.767 1.225 -0.457 0.000 3.793 0.025
H23_ #35 C8 #14 2.868 0.344 0.644 -0.301 0.000 3.793 0.025
H23_ #35 O3 #15 3.480 -0.032 0.017 -0.049 0.000 3.280 0.036
H23_ #35 C9 #16 4.021 -0.022 0.012 -0.033 0.000 3.793 0.025
H23_ #35 C10 #17 3.752 -0.025 0.028 -0.053 0.000 3.793 0.025
H23_ #35 H8 #19 2.959 -0.022 0.023 -0.044 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,5-DIAMINO-3H-1,3,4-THIADIAZOLINIUM CHLORIDE MONOHYDRATE 981051411
New Structure Name/Conformational Index: DUKVAG
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 NIM+ N2 #3 N5B N3 #4 NCN+
N4 #5 NC=N C1 #6 CIM+ C2 #7 C5A H1 #8 HIM+
H31 #9 HNN+ H32 #10 HNN+ H41 #11 HNCN H42 #12 HNCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 81 N2 #3 66 N3 #4 55
N4 #5 40 C1 #6 80 C2 #7 63 H1 #8 36
H31 #9 36 H32 #10 36 H41 #11 28 H42 #12 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.500 N2 #3 0.000 N3 #4 0.500
N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 H1 #8 0.000
H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.133 N1 #2 -0.397 N2 #3 -0.291 N3 #4 -0.732
N4 #5 -0.884 C1 #6 0.825 C2 #7 0.462 H1 #8 0.450
H31 #9 0.450 H32 #10 0.450 H41 #11 0.400 H42 #12 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -37.53120
Bond Stretching 0.18776
Angle Bending 5.09845
Out-of-Plane Bending -0.27088
Stretch-Bend -0.16830
Bond Torsion
Rotatable Bonds 0.90566
Ring Bonds 0.01109
Total Torsion 0.91674
Nonbonded
vdW Repulsion 1.39925
vdW Attraction -1.75478
Net vdW -0.35553
Electrostatic -42.93944
RMS gradient = 4.52E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #6 44 80 0 1.723 1.719 0.004 0.004 3.910
S1 #1 C2 #7 44 63 0 1.736 1.717 0.019 0.093 3.589
N1 #2 N2 #3 81 66 0 1.383 1.375 0.008 0.018 3.960
N1 #2 C1 #6 81 80 0 1.334 1.335 -0.001 0.000 8.237
N1 #2 H1 #8 81 36 0 1.018 1.016 0.002 0.003 6.980
N2 #3 C2 #7 66 63 0 1.317 1.313 0.004 0.009 8.326
N3 #4 C1 #6 55 80 0 1.319 1.324 -0.005 0.016 7.500
N3 #4 H31 #9 55 36 0 1.013 1.014 -0.001 0.001 6.744
N3 #4 H32 #10 55 36 0 1.009 1.014 -0.005 0.011 6.744
N4 #5 C2 #7 40 63 0 1.340 1.348 -0.008 0.028 6.733
N4 #5 H41 #11 40 28 0 1.015 1.018 -0.003 0.003 6.576
N4 #5 H42 #12 40 28 0 1.017 1.018 -0.001 0.001 6.576
TOTAL BOND STRAIN ENERGY = 0.1878
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 80 44 63 0 88.873 86.194 2.679 0.270 1.748
N2 N1 #2 C1 66 81 80 0 117.269 122.250 -4.981 0.600 1.067
N2 N1 #2 H1 66 81 36 0 121.997 128.738 -6.741 0.608 0.583
C1 N1 #2 H1 80 81 36 0 120.733 124.787 -4.054 0.213 0.575
N1 N2 #3 C2 81 66 63 0 108.905 106.806 2.099 0.134 1.408
C1 N3 #4 H31 80 55 36 0 116.983 115.880 1.103 0.018 0.684
C1 N3 #4 H32 80 55 36 0 121.023 115.880 5.143 0.382 0.684
H31 N3 #4 H32 36 55 36 0 121.992 117.729 4.263 0.137 0.355
C2 N4 #5 H41 63 40 28 0 120.976 116.188 4.788 0.325 0.670
C2 N4 #5 H42 63 40 28 0 119.108 116.188 2.920 0.123 0.670
H41 N4 #5 H42 28 40 28 0 113.913 109.160 4.753 0.268 0.560
S1 C1 #6 N1 44 80 81 0 109.942 112.411 -2.469 0.161 1.184
S1 C1 #6 N3 44 80 55 0 123.987 127.755 -3.768 0.293 0.918
N1 C1 #6 N3 81 80 55 0 126.071 127.612 -1.541 0.052 0.991
S1 C2 #7 N2 44 63 66 0 115.000 114.516 0.484 0.004 0.854
S1 C2 #7 N4 44 63 40 0 120.457 125.881 -5.424 0.631 0.943
N2 C2 #7 N4 66 63 40 0 124.543 130.926 -6.383 0.877 0.940
TOTAL ANGLE STRAIN ENERGY = 5.0984
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 80 44 63 0 88.873 2.679 0.004 0.008 0.300
C2 S1 #1 C1 63 44 80 0 88.873 2.679 0.019 0.039 0.300
N2 N1 #2 C1 66 81 80 0 117.269 -4.981 0.008 -0.030 0.300
C1 N1 #2 N2 80 81 66 0 117.269 -4.981 -0.001 0.003 0.300
N2 N1 #2 H1 66 81 36 0 121.997 -6.741 0.008 -0.041 0.300
H1 N1 #2 N2 36 81 66 0 121.997 -6.741 0.002 -0.004 0.100
C1 N1 #2 H1 80 81 36 0 120.733 -4.054 -0.001 0.004 0.422
H1 N1 #2 C1 36 81 80 0 120.733 -4.054 0.002 0.000 0.018
N1 N2 #3 C2 81 66 63 0 108.905 2.099 0.008 0.013 0.300
C2 N2 #3 N1 63 66 81 0 108.905 2.099 0.004 0.006 0.300
C1 N3 #4 H31 80 55 36 0 116.983 1.103 -0.005 -0.004 0.300
H31 N3 #4 C1 36 55 80 0 116.983 1.103 -0.001 0.000 0.100
C1 N3 #4 H32 80 55 36 0 121.023 5.143 -0.005 -0.021 0.300
H32 N3 #4 C1 36 55 80 0 121.023 5.143 -0.005 -0.006 0.100
H31 N3 #4 H32 36 55 36 0 121.992 4.263 -0.001 -0.001 0.106
H32 N3 #4 H31 36 55 36 0 121.992 4.263 -0.005 -0.005 0.106
C2 N4 #5 H41 63 40 28 0 120.976 4.788 -0.008 -0.027 0.300
H41 N4 #5 C2 28 40 63 0 120.976 4.788 -0.003 -0.003 0.100
C2 N4 #5 H42 63 40 28 0 119.108 2.920 -0.008 -0.017 0.300
H42 N4 #5 C2 28 40 63 0 119.108 2.920 -0.001 -0.001 0.100
H41 N4 #5 H42 28 40 28 0 113.913 4.753 -0.003 -0.003 0.094
H42 N4 #5 H41 28 40 28 0 113.913 4.753 -0.001 -0.001 0.094
S1 C1 #6 N1 44 80 81 0 109.942 -2.469 0.004 -0.012 0.500
N1 C1 #6 S1 81 80 44 0 109.942 -2.469 -0.001 0.002 0.300
S1 C1 #6 N3 44 80 55 0 123.987 -3.768 0.004 -0.018 0.500
N3 C1 #6 S1 55 80 44 0 123.987 -3.768 -0.005 0.015 0.300
N1 C1 #6 N3 81 80 55 0 126.071 -1.541 -0.001 0.001 0.300
N3 C1 #6 N1 55 80 81 0 126.071 -1.541 -0.005 0.006 0.300
S1 C2 #7 N2 44 63 66 0 115.000 0.484 0.019 0.013 0.542
N2 C2 #7 S1 66 63 44 0 115.000 0.484 0.004 0.002 0.365
S1 C2 #7 N4 44 63 40 0 120.457 -5.424 0.019 -0.132 0.500
N4 C2 #7 S1 40 63 44 0 120.457 -5.424 -0.008 0.031 0.300
N2 C2 #7 N4 66 63 40 0 124.543 -6.383 0.004 -0.019 0.300
N4 C2 #7 N2 40 63 66 0 124.543 -6.383 -0.008 0.036 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1683
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #8 66 81 80 36 0.303 0.000 0.025
N2 N1 H1 C1 #6 66 81 36 80 -0.318 0.000 0.025
C1 N1 H1 N2 #3 80 81 36 66 0.314 0.000 0.025
C1 N3 H31 H32 #10 80 55 36 36 0.430 0.000 0.020
C1 N3 H32 H31 #9 80 55 36 36 -0.448 0.000 0.020
H31 N3 H32 C1 #6 36 55 36 80 0.452 0.000 0.020
C2 N4 H41 H42 #12 63 40 28 28 24.989 -0.096 -0.007
C2 N4 H42 H41 #11 63 40 28 28 -24.491 -0.092 -0.007
H41 N4 H42 C2 #7 28 40 28 63 23.341 -0.084 -0.007
S1 C1 N1 N3 #4 44 80 81 55 0.090 0.000 0.080
S1 C1 N3 N1 #2 44 80 55 81 -0.102 0.000 0.080
N1 C1 N3 S1 #1 81 80 55 44 0.105 0.000 0.080
S1 C2 N2 N4 #5 44 63 66 40 0.176 0.000 0.050
S1 C2 N4 N2 #3 44 63 40 66 -0.185 0.000 0.050
N2 C2 N4 S1 #1 66 63 40 44 0.194 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2709
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #6 N1 #2 N2 44 80 81 66 0 0.627 0.000 0.000 4.000 0.000
S1 C1 #6 N1 #2 H1 44 80 81 36 0 -179.725 0.000 0.000 4.000 0.000
S1 C1 #6 N3 #4 H31 44 80 55 36 0 -0.286 0.000 0.000 4.800 0.000
S1 C1 #6 N3 #4 H32 44 80 55 36 0 -179.784 0.000 0.000 4.800 0.000
S1 C2 #7 N2 #3 N1 44 63 66 81 0 -0.799 0.001 0.000 7.000 0.000
S1 C2 #7 N4 #5 H41 44 63 40 28 0 -15.985 0.273 0.000 3.600 0.000
S1 C2 #7 N4 #5 H42 44 63 40 28 0 -167.071 0.180 0.000 3.600 0.000
N1 N2 #3 C2 #7 N4 81 66 63 40 0 178.987 0.002 0.000 7.000 0.000
N1 C1 #6 S1 #1 C2 81 80 44 63 0 -0.858 0.001 0.000 2.846 0.000
N1 C1 #6 N3 #4 H31 81 80 55 36 0 179.840 0.000 0.000 4.800 0.000
N1 C1 #6 N3 #4 H32 81 80 55 36 0 0.343 0.000 0.000 4.800 0.000
N2 N1 #2 C1 #6 N3 66 81 80 55 0 -179.484 0.000 0.000 4.000 0.000
N2 C2 #7 S1 #1 C1 66 63 44 80 0 0.985 0.002 0.000 7.000 0.000
N2 C2 #7 N4 #5 H41 66 63 40 28 0 164.240 0.266 0.000 3.600 0.000
N2 C2 #7 N4 #5 H42 66 63 40 28 0 13.154 0.186 0.000 3.600 0.000
N3 C1 #6 S1 #1 C2 55 80 44 63 0 179.250 0.000 0.000 2.846 0.000
N3 C1 #6 N1 #2 H1 55 80 81 36 0 0.163 0.000 0.000 4.000 0.000
N4 C2 #7 S1 #1 C1 40 63 44 80 0 -178.810 0.003 0.000 7.000 0.000
C1 N1 #2 N2 #3 C2 80 81 66 63 0 0.098 0.000 0.000 6.000 0.000
C2 N2 #3 N1 #2 H1 63 66 81 36 0 -179.544 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.9167
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-42.389 -0.356 1.399 -1.755 -42.939 0.906
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #4 N2 #3 3.577 -0.071 0.093 -0.164 14.630 3.650 0.072
N4 #5 N1 #2 3.492 -0.044 0.199 -0.243 24.674 3.791 0.071
C1 #6 N4 #5 3.736 -0.065 0.117 -0.182 -47.979 3.890 0.070
C2 #7 N3 #4 3.727 -0.051 0.145 -0.196 -22.306 3.975 0.064
H1 #8 N3 #4 2.638 0.082 0.308 -0.226 -30.523 3.146 0.036
H1 #8 C2 #7 3.157 -0.022 0.080 -0.102 16.147 3.403 0.031
H31 #9 S1 #1 2.791 -0.030 0.030 -0.060 -5.246 2.793 0.030
H31 #9 N1 #2 3.240 -0.035 0.025 -0.059 -13.525 3.146 0.036
H32 #10 N1 #2 2.633 0.086 0.315 -0.229 -16.584 3.146 0.036
H32 #10 H1 #8 2.503 -0.020 0.037 -0.057 26.342 2.614 0.022
H41 #11 S1 #1 2.832 -0.030 0.025 -0.055 -4.598 2.793 0.030
H42 #12 N2 #3 2.599 -0.017 0.011 -0.028 -10.947 2.494 0.018
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-AMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE-6-SULFONIC ACID 981051411
New Structure Name/Conformational Index: DUKWUB
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 3
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO3 O51 #2 OR O1 #3 OR O11 #4 O2S
O12 #5 OSO2 O13 #6 O2S O21 #7 OR O31 #8 OR
N1 #9 NR C1 #10 CR C2 #11 CR C3 #12 CR
C4 #13 CR C5 #14 CR C11 #15 CR H11 #16 HNR
H12 #17 HNR H112 #18 HC H111 #19 HC H1 #20 HC
H4 #21 HC H2 #22 HC H3 #23 HC H5 #24 HC
H21 #25 HOR H31 #26 HOR H51 #27 HOR H120 #28 HOS
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O51 #2 6 O1 #3 6 O11 #4 32
O12 #5 6 O13 #6 32 O21 #7 6 O31 #8 6
N1 #9 8 C1 #10 1 C2 #11 1 C3 #12 1
C4 #13 1 C5 #14 1 C11 #15 1 H11 #16 23
H12 #17 23 H112 #18 5 H111 #19 5 H1 #20 5
H4 #21 5 H2 #22 5 H3 #23 5 H5 #24 5
H21 #25 21 H31 #26 21 H51 #27 21 H120 #28 33
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O51 #2 0.000 O1 #3 0.000 O11 #4 0.000
O12 #5 0.000 O13 #6 0.000 O21 #7 0.000 O31 #8 0.000
N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000
C4 #13 0.000 C5 #14 0.000 C11 #15 0.000 H11 #16 0.000
H12 #17 0.000 H112 #18 0.000 H111 #19 0.000 H1 #20 0.000
H4 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000
H21 #25 0.000 H31 #26 0.000 H51 #27 0.000 H120 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.379 O51 #2 -0.680 O1 #3 -0.560 O11 #4 -0.650
O12 #5 -0.684 O13 #6 -0.650 O21 #7 -0.680 O31 #8 -0.680
N1 #9 -0.990 C1 #10 0.280 C2 #11 0.280 C3 #12 0.280
C4 #13 0.270 C5 #14 0.560 C11 #15 0.105 H11 #16 0.360
H12 #17 0.360 H112 #18 0.000 H111 #19 0.000 H1 #20 0.000
H4 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000
H21 #25 0.400 H31 #26 0.400 H51 #27 0.400 H120 #28 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -0.47214
Bond Stretching 2.18359
Angle Bending 6.04581
Out-of-Plane Bending 0.00000
Stretch-Bend 0.38061
Bond Torsion
Rotatable Bonds 0.71250
Ring Bonds 3.91979
Total Torsion 4.63229
Nonbonded
vdW Repulsion 41.37849
vdW Attraction -26.62161
Net vdW 14.75688
Electrostatic -28.47131
RMS gradient = 2.77E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O11 #4 18 32 0 1.446 1.450 -0.004 0.014 10.748
S1 #1 O12 #5 18 6 0 1.616 1.630 -0.014 0.081 5.326
S1 #1 O13 #6 18 32 0 1.444 1.450 -0.006 0.027 10.748
S1 #1 C11 #15 18 1 0 1.785 1.772 0.013 0.040 3.258
O51 #2 C5 #14 6 1 0 1.419 1.418 0.001 0.000 5.047
O51 #2 H51 #27 6 21 0 0.974 0.972 0.002 0.003 7.794
O1 #3 C1 #10 6 1 0 1.437 1.418 0.019 0.122 5.047
O1 #3 C5 #14 6 1 0 1.422 1.418 0.004 0.005 5.047
O12 #5 H120 #28 6 33 0 0.982 0.986 -0.004 0.010 7.143
O21 #7 C2 #11 6 1 0 1.429 1.418 0.011 0.042 5.047
O21 #7 H21 #25 6 21 0 0.980 0.972 0.008 0.038 7.794
O31 #8 C3 #12 6 1 0 1.437 1.418 0.019 0.129 5.047
O31 #8 H31 #26 6 21 0 0.981 0.972 0.009 0.044 7.794
N1 #9 C4 #13 8 1 0 1.485 1.451 0.034 0.387 5.084
N1 #9 H11 #16 8 23 0 1.027 1.019 0.008 0.029 6.490
N1 #9 H12 #17 8 23 0 1.022 1.019 0.003 0.003 6.490
C1 #10 C2 #11 1 1 0 1.534 1.508 0.026 0.201 4.258
C1 #10 C11 #15 1 1 0 1.525 1.508 0.017 0.081 4.258
C1 #10 H1 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
C2 #11 C3 #12 1 1 0 1.531 1.508 0.023 0.156 4.258
C2 #11 H2 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C3 #12 C4 #13 1 1 0 1.537 1.508 0.029 0.248 4.258
C3 #12 H3 #23 1 5 0 1.098 1.093 0.005 0.008 4.766
C4 #13 C5 #14 1 1 0 1.550 1.508 0.042 0.489 4.258
C4 #13 H4 #21 1 5 0 1.098 1.093 0.005 0.007 4.766
C5 #14 H5 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #15 H112 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #15 H111 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.1836
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O11 S1 #1 O12 32 18 6 0 105.145 108.063 -2.918 0.350 1.837
O11 S1 #1 O13 32 18 32 0 122.315 120.924 1.391 0.066 1.569
O11 S1 #1 C11 32 18 1 0 110.033 107.066 2.967 0.273 1.446
O12 S1 #1 O13 6 18 32 0 107.641 108.063 -0.422 0.007 1.837
O12 S1 #1 C11 6 18 1 0 97.787 95.671 2.116 0.169 1.744
O13 S1 #1 C11 32 18 1 0 110.855 107.066 3.789 0.443 1.446
C5 O51 #2 H51 1 6 21 0 104.964 106.503 -1.539 0.042 0.793
C1 O1 #3 C5 1 6 1 0 114.095 106.926 7.169 1.281 1.197
S1 O12 #5 H120 18 6 33 0 107.767 115.364 -7.597 1.082 0.812
C2 O21 #7 H21 1 6 21 0 104.963 106.503 -1.540 0.042 0.793
C3 O31 #8 H31 1 6 21 0 104.095 106.503 -2.408 0.102 0.793
C4 N1 #9 H11 1 8 23 0 106.911 109.062 -2.151 0.079 0.763
C4 N1 #9 H12 1 8 23 0 108.684 109.062 -0.378 0.002 0.763
H11 N1 #9 H12 23 8 23 0 104.047 105.998 -1.951 0.050 0.595
O1 C1 #10 C2 6 1 1 0 109.663 108.133 1.530 0.050 0.992
O1 C1 #10 C11 6 1 1 0 108.387 108.133 0.254 0.001 0.992
O1 C1 #10 H1 6 1 5 0 109.520 108.577 0.943 0.015 0.781
C2 C1 #10 C11 1 1 1 0 110.707 109.608 1.099 0.022 0.851
C2 C1 #10 H1 1 1 5 0 109.362 110.549 -1.187 0.020 0.636
C11 C1 #10 H1 1 1 5 0 109.181 110.549 -1.368 0.026 0.636
O21 C2 #11 C1 6 1 1 0 111.013 108.133 2.880 0.177 0.992
O21 C2 #11 C3 6 1 1 0 109.388 108.133 1.255 0.034 0.992
O21 C2 #11 H2 6 1 5 0 107.116 108.577 -1.461 0.037 0.781
C1 C2 #11 C3 1 1 1 0 109.463 109.608 -0.145 0.000 0.851
C1 C2 #11 H2 1 1 5 0 110.503 110.549 -0.046 0.000 0.636
C3 C2 #11 H2 1 1 5 0 109.314 110.549 -1.235 0.021 0.636
O31 C3 #12 C2 6 1 1 0 108.933 108.133 0.800 0.014 0.992
O31 C3 #12 C4 6 1 1 0 110.031 108.133 1.898 0.077 0.992
O31 C3 #12 H3 6 1 5 0 106.214 108.577 -2.363 0.097 0.781
C2 C3 #12 C4 1 1 1 0 110.500 109.608 0.892 0.015 0.851
C2 C3 #12 H3 1 1 5 0 109.707 110.549 -0.842 0.010 0.636
C4 C3 #12 H3 1 1 5 0 111.342 110.549 0.793 0.009 0.636
N1 C4 #13 C3 8 1 1 0 108.586 108.290 0.296 0.001 0.777
N1 C4 #13 C5 8 1 1 0 114.497 108.290 6.207 0.628 0.777
N1 C4 #13 H4 8 1 5 0 107.298 110.297 -2.999 0.131 0.653
C3 C4 #13 C5 1 1 1 0 109.320 109.608 -0.288 0.002 0.851
C3 C4 #13 H4 1 1 5 0 108.037 110.549 -2.512 0.090 0.636
C5 C4 #13 H4 1 1 5 0 108.909 110.549 -1.640 0.038 0.636
O51 C5 #14 O1 6 1 6 0 109.951 111.368 -1.417 0.051 1.156
O51 C5 #14 C4 6 1 1 0 110.341 108.133 2.208 0.104 0.992
O51 C5 #14 H5 6 1 5 0 107.863 108.577 -0.714 0.009 0.781
O1 C5 #14 C4 6 1 1 0 111.526 108.133 3.393 0.244 0.992
O1 C5 #14 H5 6 1 5 0 107.979 108.577 -0.598 0.006 0.781
C4 C5 #14 H5 1 1 5 0 109.076 110.549 -1.473 0.031 0.636
S1 C11 #15 C1 18 1 1 0 110.061 109.315 0.746 0.013 1.093
S1 C11 #15 H112 18 1 5 0 105.711 106.855 -1.144 0.019 0.663
S1 C11 #15 H111 18 1 5 0 107.124 106.855 0.269 0.001 0.663
C1 C11 #15 H112 1 1 5 0 112.042 110.549 1.493 0.031 0.636
C1 C11 #15 H111 1 1 5 0 111.738 110.549 1.189 0.020 0.636
H112 C11 #15 H111 5 1 5 0 109.876 108.836 1.040 0.012 0.516
TOTAL ANGLE STRAIN ENERGY = 6.0458
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O11 S1 #1 O12 32 18 6 0 105.145 -2.918 -0.004 0.012 0.369
O12 S1 #1 O11 6 18 32 0 105.145 -2.918 -0.014 0.013 0.123
O11 S1 #1 O13 32 18 32 0 122.315 1.391 -0.004 -0.006 0.404
O13 S1 #1 O11 32 18 32 0 122.315 1.391 -0.006 -0.008 0.404
O11 S1 #1 C11 32 18 1 0 110.033 2.967 -0.004 -0.012 0.390
C11 S1 #1 O11 1 18 32 0 110.033 2.967 0.013 -0.009 -0.091
O12 S1 #1 O13 6 18 32 0 107.641 -0.422 -0.014 0.002 0.123
O13 S1 #1 O12 32 18 6 0 107.641 -0.422 -0.006 0.002 0.369
O12 S1 #1 C11 6 18 1 0 97.787 2.116 -0.014 -0.016 0.213
C11 S1 #1 O12 1 18 6 0 97.787 2.116 0.013 0.000 0.003
O13 S1 #1 C11 32 18 1 0 110.855 3.789 -0.006 -0.022 0.390
C11 S1 #1 O13 1 18 32 0 110.855 3.789 0.013 -0.011 -0.091
C5 O51 #2 H51 1 6 21 0 104.964 -1.539 0.001 -0.001 0.256
H51 O51 #2 C5 21 6 1 0 104.964 -1.539 0.002 -0.001 0.143
C1 O1 #3 C5 1 6 1 0 114.095 7.169 0.019 0.104 0.309
C5 O1 #3 C1 1 6 1 0 114.095 7.169 0.004 0.020 0.309
S1 O12 #5 H120 18 6 33 0 107.767 -7.597 -0.014 0.085 0.309
H120 O12 #5 S1 33 6 18 0 107.767 -7.597 -0.004 0.010 0.120
C2 O21 #7 H21 1 6 21 0 104.963 -1.540 0.011 -0.011 0.256
H21 O21 #7 C2 21 6 1 0 104.963 -1.540 0.008 -0.005 0.143
C3 O31 #8 H31 1 6 21 0 104.095 -2.408 0.019 -0.030 0.256
H31 O31 #8 C3 21 6 1 0 104.095 -2.408 0.009 -0.008 0.143
C4 N1 #9 H11 1 8 23 0 106.911 -2.151 0.034 -0.056 0.309
H11 N1 #9 C4 23 8 1 0 106.911 -2.151 0.008 -0.006 0.135
C4 N1 #9 H12 1 8 23 0 108.684 -0.378 0.034 -0.010 0.309
H12 N1 #9 C4 23 8 1 0 108.684 -0.378 0.003 0.000 0.135
H11 N1 #9 H12 23 8 23 0 104.047 -1.951 0.008 -0.007 0.190
H12 N1 #9 H11 23 8 23 0 104.047 -1.951 0.003 -0.002 0.190
O1 C1 #10 C2 6 1 1 0 109.663 1.530 0.019 0.030 0.417
C2 C1 #10 O1 1 1 6 0 109.663 1.530 0.026 0.017 0.173
O1 C1 #10 C11 6 1 1 0 108.387 0.254 0.019 0.005 0.417
C11 C1 #10 O1 1 1 6 0 108.387 0.254 0.017 0.002 0.173
O1 C1 #10 H1 6 1 5 0 109.520 0.943 0.019 0.019 0.436
H1 C1 #10 O1 5 1 6 0 109.520 0.943 0.005 0.000 0.013
C2 C1 #10 C11 1 1 1 0 110.707 1.099 0.026 0.015 0.206
C11 C1 #10 C2 1 1 1 0 110.707 1.099 0.017 0.009 0.206
C2 C1 #10 H1 1 1 5 0 109.362 -1.187 0.026 -0.018 0.227
H1 C1 #10 C2 5 1 1 0 109.362 -1.187 0.005 -0.001 0.070
C11 C1 #10 H1 1 1 5 0 109.181 -1.368 0.017 -0.013 0.227
H1 C1 #10 C11 5 1 1 0 109.181 -1.368 0.005 -0.001 0.070
O21 C2 #11 C1 6 1 1 0 111.013 2.880 0.011 0.033 0.417
C1 C2 #11 O21 1 1 6 0 111.013 2.880 0.026 0.033 0.173
O21 C2 #11 C3 6 1 1 0 109.388 1.255 0.011 0.014 0.417
C3 C2 #11 O21 1 1 6 0 109.388 1.255 0.023 0.013 0.173
O21 C2 #11 H2 6 1 5 0 107.116 -1.461 0.011 -0.017 0.436
H2 C2 #11 O21 5 1 6 0 107.116 -1.461 0.004 0.000 0.013
C1 C2 #11 C3 1 1 1 0 109.463 -0.145 0.026 -0.002 0.206
C3 C2 #11 C1 1 1 1 0 109.463 -0.145 0.023 -0.002 0.206
C1 C2 #11 H2 1 1 5 0 110.503 -0.046 0.026 -0.001 0.227
H2 C2 #11 C1 5 1 1 0 110.503 -0.046 0.004 0.000 0.070
C3 C2 #11 H2 1 1 5 0 109.314 -1.235 0.023 -0.016 0.227
H2 C2 #11 C3 5 1 1 0 109.314 -1.235 0.004 -0.001 0.070
O31 C3 #12 C2 6 1 1 0 108.933 0.800 0.019 0.016 0.417
C2 C3 #12 O31 1 1 6 0 108.933 0.800 0.023 0.008 0.173
O31 C3 #12 C4 6 1 1 0 110.031 1.898 0.019 0.038 0.417
C4 C3 #12 O31 1 1 6 0 110.031 1.898 0.029 0.024 0.173
O31 C3 #12 H3 6 1 5 0 106.214 -2.363 0.019 -0.050 0.436
H3 C3 #12 O31 5 1 6 0 106.214 -2.363 0.005 0.000 0.013
C2 C3 #12 C4 1 1 1 0 110.500 0.892 0.023 0.011 0.206
C4 C3 #12 C2 1 1 1 0 110.500 0.892 0.029 0.014 0.206
C2 C3 #12 H3 1 1 5 0 109.707 -0.842 0.023 -0.011 0.227
H3 C3 #12 C2 5 1 1 0 109.707 -0.842 0.005 -0.001 0.070
C4 C3 #12 H3 1 1 5 0 111.342 0.793 0.029 0.013 0.227
H3 C3 #12 C4 5 1 1 0 111.342 0.793 0.005 0.001 0.070
N1 C4 #13 C3 8 1 1 0 108.586 0.296 0.034 0.007 0.282
C3 C4 #13 N1 1 1 8 0 108.586 0.296 0.029 0.003 0.136
N1 C4 #13 C5 8 1 1 0 114.497 6.207 0.034 0.148 0.282
C5 C4 #13 N1 1 1 8 0 114.497 6.207 0.042 0.088 0.136
N1 C4 #13 H4 8 1 5 0 107.298 -2.999 0.034 -0.091 0.358
H4 C4 #13 N1 5 1 8 0 107.298 -2.999 0.005 -0.001 0.027
C3 C4 #13 C5 1 1 1 0 109.320 -0.288 0.029 -0.004 0.206
C5 C4 #13 C3 1 1 1 0 109.320 -0.288 0.042 -0.006 0.206
C3 C4 #13 H4 1 1 5 0 108.037 -2.512 0.029 -0.042 0.227
H4 C4 #13 C3 5 1 1 0 108.037 -2.512 0.005 -0.002 0.070
C5 C4 #13 H4 1 1 5 0 108.909 -1.640 0.042 -0.039 0.227
H4 C4 #13 C5 5 1 1 0 108.909 -1.640 0.005 -0.001 0.070
O51 C5 #14 O1 6 1 6 0 109.951 -1.417 0.001 -0.001 0.320
O1 C5 #14 O51 6 1 6 0 109.951 -1.417 0.004 -0.004 0.320
O51 C5 #14 C4 6 1 1 0 110.341 2.208 0.001 0.002 0.417
C4 C5 #14 O51 1 1 6 0 110.341 2.208 0.042 0.040 0.173
O51 C5 #14 H5 6 1 5 0 107.863 -0.714 0.001 -0.001 0.436
H5 C5 #14 O51 5 1 6 0 107.863 -0.714 0.003 0.000 0.013
O1 C5 #14 C4 6 1 1 0 111.526 3.393 0.004 0.013 0.417
C4 C5 #14 O1 1 1 6 0 111.526 3.393 0.042 0.061 0.173
O1 C5 #14 H5 6 1 5 0 107.979 -0.598 0.004 -0.002 0.436
H5 C5 #14 O1 5 1 6 0 107.979 -0.598 0.003 0.000 0.013
C4 C5 #14 H5 1 1 5 0 109.076 -1.473 0.042 -0.035 0.227
H5 C5 #14 C4 5 1 1 0 109.076 -1.473 0.003 -0.001 0.070
S1 C11 #15 C1 18 1 1 0 110.061 0.746 0.013 0.012 0.500
C1 C11 #15 S1 1 1 18 0 110.061 0.746 0.017 0.009 0.300
S1 C11 #15 H112 18 1 5 0 105.711 -1.144 0.013 -0.008 0.218
H112 C11 #15 S1 5 1 18 0 105.711 -1.144 0.001 0.000 0.121
S1 C11 #15 H111 18 1 5 0 107.124 0.269 0.013 0.002 0.218
H111 C11 #15 S1 5 1 18 0 107.124 0.269 0.002 0.000 0.121
C1 C11 #15 H112 1 1 5 0 112.042 1.493 0.017 0.014 0.227
H112 C11 #15 C1 5 1 1 0 112.042 1.493 0.001 0.000 0.070
C1 C11 #15 H111 1 1 5 0 111.738 1.189 0.017 0.011 0.227
H111 C11 #15 C1 5 1 1 0 111.738 1.189 0.002 0.000 0.070
H112 C11 #15 H111 5 1 5 0 109.876 1.040 0.001 0.000 0.115
H111 C11 #15 H112 5 1 5 0 109.876 1.040 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3806
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 H11 H12 #17 1 8 23 23 -61.623 0.000 0.000
C4 N1 H12 H11 #16 1 8 23 23 62.701 0.000 0.000
H11 N1 H12 C4 #13 23 8 23 1 -60.197 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C11 #15 C1 #10 O1 18 1 1 6 0 80.607 0.079 0.000 0.000 0.300
S1 C11 #15 C1 #10 C2 18 1 1 1 0 -159.080 0.081 0.000 0.000 0.300
S1 C11 #15 C1 #10 H1 18 1 1 5 0 -38.631 0.084 0.000 0.000 0.300
O51 C5 #14 O1 #3 C1 6 1 6 1 0 63.807 -0.399 0.229 -0.710 0.722
O51 C5 #14 C4 #13 N1 6 1 1 8 0 53.092 0.010 0.000 0.000 0.300
O51 C5 #14 C4 #13 C3 6 1 1 1 0 -68.975 1.089 -0.688 1.757 0.477
O51 C5 #14 C4 #13 H4 6 1 1 5 0 173.191 0.022 -0.654 1.072 0.279
O1 C1 #10 C2 #11 O21 6 1 1 6 0 -178.760 0.002 0.408 1.397 0.961
O1 C1 #10 C2 #11 C3 6 1 1 1 0 -57.902 0.736 -0.688 1.757 0.477
O1 C1 #10 C2 #11 H2 6 1 1 5 0 62.540 0.367 -0.654 1.072 0.279
O1 C1 #10 C11 #15 H112 6 1 1 5 0 -162.079 0.143 -0.654 1.072 0.279
O1 C1 #10 C11 #15 H111 6 1 1 5 0 -38.279 -0.091 -0.654 1.072 0.279
O1 C5 #14 O51 #2 H51 6 1 6 21 0 67.501 -1.886 1.488 -3.401 -0.320
O1 C5 #14 C4 #13 N1 6 1 1 8 0 175.599 0.004 0.000 0.000 0.300
O1 C5 #14 C4 #13 C3 6 1 1 1 0 53.532 0.601 -0.688 1.757 0.477
O1 C5 #14 C4 #13 H4 6 1 1 5 0 -64.302 0.405 -0.654 1.072 0.279
O11 S1 #1 O12 #5 H120 32 18 6 33 0 -8.338 1.798 1.616 0.425 0.191
O11 S1 #1 C11 #15 C1 32 18 1 1 0 67.865 0.004 0.000 0.000 0.100
O11 S1 #1 C11 #15 H112 32 18 1 5 0 -53.317 0.388 0.000 0.585 0.388
O11 S1 #1 C11 #15 H111 32 18 1 5 0 -170.460 0.040 0.000 0.585 0.388
O12 S1 #1 C11 #15 C1 6 18 1 1 0 177.167 0.001 0.000 0.000 0.100
O12 S1 #1 C11 #15 H112 6 18 1 5 0 55.985 0.001 0.000 0.000 0.099
O12 S1 #1 C11 #15 H111 6 18 1 5 0 -61.158 0.000 0.000 0.000 0.099
O13 S1 #1 O12 #5 H120 32 18 6 33 0 123.515 0.847 1.616 0.425 0.191
O13 S1 #1 C11 #15 C1 32 18 1 1 0 -70.535 0.007 0.000 0.000 0.100
O13 S1 #1 C11 #15 H112 32 18 1 5 0 168.283 0.060 0.000 0.585 0.388
O13 S1 #1 C11 #15 H111 32 18 1 5 0 51.139 0.375 0.000 0.585 0.388
O21 C2 #11 C1 #10 C11 6 1 1 1 0 61.692 0.856 -0.688 1.757 0.477
O21 C2 #11 C1 #10 H1 6 1 1 5 0 -58.650 0.285 -0.654 1.072 0.279
O21 C2 #11 C3 #12 O31 6 1 1 6 0 -61.346 1.379 0.408 1.397 0.961
O21 C2 #11 C3 #12 C4 6 1 1 1 0 177.666 0.004 -0.688 1.757 0.477
O21 C2 #11 C3 #12 H3 6 1 1 5 0 54.530 0.200 -0.654 1.072 0.279
O31 C3 #12 C2 #11 C1 6 1 1 1 0 176.814 0.008 -0.688 1.757 0.477
O31 C3 #12 C2 #11 H2 6 1 1 5 0 55.650 0.223 -0.654 1.072 0.279
O31 C3 #12 C4 #13 N1 6 1 1 8 0 61.122 0.000 0.000 0.000 0.300
O31 C3 #12 C4 #13 C5 6 1 1 1 0 -173.324 0.036 -0.688 1.757 0.477
O31 C3 #12 C4 #13 H4 6 1 1 5 0 -54.944 0.208 -0.654 1.072 0.279
N1 C4 #13 C3 #12 C2 8 1 1 1 0 -178.546 0.001 -1.420 -0.092 1.101
N1 C4 #13 C3 #12 H3 8 1 1 5 0 -56.364 -1.431 -0.744 -1.235 0.337
N1 C4 #13 C5 #14 H5 8 1 1 5 0 -65.225 -1.540 -0.744 -1.235 0.337
C1 O1 #3 C5 #14 C4 1 6 1 1 0 -58.924 0.038 -0.681 0.755 0.755
C1 O1 #3 C5 #14 H5 1 6 1 5 0 -178.750 0.001 0.571 0.319 0.570
C1 C2 #11 O21 #7 H21 1 1 6 21 0 164.963 0.053 0.000 0.270 0.237
C1 C2 #11 C3 #12 C4 1 1 1 1 0 55.827 0.551 0.103 0.681 0.332
C1 C2 #11 C3 #12 H3 1 1 1 5 0 -67.310 -0.084 0.639 -0.630 0.264
C2 C1 #10 O1 #3 C5 1 1 6 1 0 60.784 0.069 -0.681 0.755 0.755
C2 C1 #10 C11 #15 H112 1 1 1 5 0 -41.766 0.334 0.639 -0.630 0.264
C2 C1 #10 C11 #15 H111 1 1 1 5 0 82.034 -0.176 0.639 -0.630 0.264
C2 C3 #12 O31 #8 H31 1 1 6 21 0 -163.995 0.060 0.000 0.270 0.237
C2 C3 #12 C4 #13 C5 1 1 1 1 0 -52.992 0.528 0.103 0.681 0.332
C2 C3 #12 C4 #13 H4 1 1 1 5 0 65.388 -0.063 0.639 -0.630 0.264
C3 C2 #11 O21 #7 H21 1 1 6 21 0 44.061 0.170 0.000 0.270 0.237
C3 C2 #11 C1 #10 C11 1 1 1 1 0 -177.450 0.003 0.103 0.681 0.332
C3 C2 #11 C1 #10 H1 1 1 1 5 0 62.208 -0.024 0.639 -0.630 0.264
C3 C4 #13 N1 #9 H11 1 1 8 23 0 71.059 0.028 -0.428 0.323 0.280
C3 C4 #13 N1 #9 H12 1 1 8 23 0 -177.187 0.002 -0.428 0.323 0.280
C3 C4 #13 C5 #14 H5 1 1 1 5 0 172.708 0.002 0.639 -0.630 0.264
C4 C3 #12 O31 #8 H31 1 1 6 21 0 -42.720 0.170 0.000 0.270 0.237
C4 C3 #12 C2 #11 H2 1 1 1 5 0 -65.337 -0.062 0.639 -0.630 0.264
C4 C5 #14 O51 #2 H51 1 1 6 21 0 -169.072 0.029 0.000 0.270 0.237
C5 O1 #3 C1 #10 C11 1 6 1 1 0 -178.255 0.002 -0.681 0.755 0.755
C5 O1 #3 C1 #10 H1 1 6 1 5 0 -59.230 0.667 0.571 0.319 0.570
C5 C4 #13 N1 #9 H11 1 1 8 23 0 -51.407 -0.136 -0.428 0.323 0.280
C5 C4 #13 N1 #9 H12 1 1 8 23 0 60.346 -0.076 -0.428 0.323 0.280
C5 C4 #13 C3 #12 H3 1 1 1 5 0 69.189 -0.102 0.639 -0.630 0.264
C11 S1 #1 O12 #5 H120 1 18 6 33 0 -121.617 -0.732 -0.520 -0.471 -0.267
C11 C1 #10 C2 #11 H2 1 1 1 5 0 -57.009 0.052 0.639 -0.630 0.264
H11 N1 #9 C4 #13 H4 23 8 1 5 0 -172.399 0.006 -0.152 -0.440 0.357
H12 N1 #9 C4 #13 H4 23 8 1 5 0 -60.645 -0.447 -0.152 -0.440 0.357
H112 C11 #15 C1 #10 H1 5 1 1 5 0 78.683 -1.093 0.284 -1.386 0.314
H111 C11 #15 C1 #10 H1 5 1 1 5 0 -157.517 -0.095 0.284 -1.386 0.314
H1 C1 #10 C2 #11 H2 5 1 1 5 0 -177.350 -0.001 0.284 -1.386 0.314
H4 C4 #13 C3 #12 H3 5 1 1 5 0 -172.431 -0.011 0.284 -1.386 0.314
H4 C4 #13 C5 #14 H5 5 1 1 5 0 54.873 -0.698 0.284 -1.386 0.314
H2 C2 #11 O21 #7 H21 5 1 6 21 0 -74.314 0.169 0.596 -0.276 0.346
H2 C2 #11 C3 #12 H3 5 1 1 5 0 171.526 -0.013 0.284 -1.386 0.314
H3 C3 #12 O31 #8 H31 5 1 6 21 0 77.906 0.167 0.596 -0.276 0.346
H5 C5 #14 O51 #2 H51 5 1 6 21 0 -50.014 0.351 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 4.6323
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-13.002 14.757 41.378 -26.622 -28.471 0.713
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O51 #2 S1 #1 4.582 -0.067 0.012 -0.079 -67.206 3.807 0.133
O1 #3 S1 #1 3.261 0.162 0.892 -0.730 -58.070 3.807 0.133
O11 #4 O1 #3 4.045 -0.053 0.016 -0.070 29.518 3.590 0.076
O13 #6 O1 #3 3.142 0.033 0.395 -0.362 37.864 3.590 0.076
O21 #7 S1 #1 4.382 -0.084 0.021 -0.106 -70.233 3.807 0.133
O21 #7 O1 #3 3.690 -0.072 0.048 -0.120 25.355 3.558 0.076
O31 #8 O21 #7 2.831 0.496 1.168 -0.672 39.966 3.558 0.076
N1 #9 O51 #2 2.916 0.865 1.665 -0.800 56.525 3.827 0.069
N1 #9 O1 #3 3.789 -0.069 0.078 -0.147 35.966 3.827 0.069
N1 #9 O31 #8 2.869 1.077 1.964 -0.888 57.435 3.827 0.069
C1 #10 O51 #2 2.858 0.920 1.739 -0.819 -16.308 3.771 0.068
C1 #10 O11 #4 3.208 0.127 0.539 -0.412 -13.914 3.795 0.069
C1 #10 O12 #5 3.947 -0.063 0.038 -0.101 -11.929 3.771 0.068
C1 #10 O13 #6 3.248 0.086 0.466 -0.380 -13.744 3.795 0.069
C1 #10 O31 #8 3.763 -0.068 0.070 -0.138 -12.436 3.771 0.068
C1 #10 N1 #9 4.266 -0.060 0.029 -0.089 -21.327 3.984 0.070
C2 #11 S1 #1 4.068 -0.131 0.098 -0.229 23.345 3.968 0.135
C2 #11 O51 #2 3.532 -0.053 0.155 -0.208 -17.649 3.771 0.068
C2 #11 N1 #9 3.815 -0.064 0.121 -0.185 -17.860 3.984 0.070
C3 #12 O51 #2 3.000 0.444 1.043 -0.599 -15.548 3.771 0.068
C3 #12 O1 #3 2.869 0.874 1.672 -0.799 -13.380 3.771 0.068
C4 #13 O21 #7 3.774 -0.068 0.067 -0.135 -11.959 3.771 0.068
C4 #13 C1 #10 2.913 1.260 2.213 -0.954 6.354 3.938 0.068
C5 #14 S1 #1 4.490 -0.093 0.027 -0.120 56.469 3.968 0.135
C5 #14 O13 #6 4.276 -0.048 0.015 -0.063 -27.941 3.795 0.069
C5 #14 O21 #7 4.198 -0.050 0.017 -0.067 -29.765 3.771 0.068
C5 #14 O31 #8 3.788 -0.068 0.064 -0.132 -24.712 3.771 0.068
C5 #14 C2 #11 2.891 1.384 2.384 -1.001 13.278 3.938 0.068
C11 #15 O51 #2 4.210 -0.050 0.016 -0.066 -5.576 3.771 0.068
C11 #15 O21 #7 2.949 0.585 1.254 -0.669 -5.941 3.771 0.068
C11 #15 C3 #12 3.861 -0.067 0.087 -0.154 1.876 3.938 0.068
C11 #15 C4 #13 4.308 -0.054 0.021 -0.075 2.164 3.938 0.068
C11 #15 C5 #14 3.711 -0.056 0.143 -0.200 3.901 3.938 0.068
H11 #16 O51 #2 2.490 -0.019 0.017 -0.036 -32.008 2.469 0.019
H11 #16 C3 #12 2.707 0.106 0.334 -0.228 9.106 3.276 0.033
H11 #16 C5 #14 2.667 0.143 0.395 -0.252 18.483 3.276 0.033
H12 #17 C3 #12 3.343 -0.032 0.025 -0.058 7.399 3.276 0.033
H12 #17 C5 #14 2.757 0.068 0.272 -0.203 17.889 3.276 0.033
H112 #18 O1 #3 3.350 -0.035 0.032 -0.067 0.000 3.325 0.035
H112 #18 O11 #4 2.808 0.090 0.314 -0.225 0.000 3.368 0.034
H112 #18 O12 #5 2.660 0.209 0.509 -0.300 0.000 3.325 0.035
H112 #18 O13 #6 3.529 -0.032 0.019 -0.051 0.000 3.368 0.034
H112 #18 O21 #7 2.536 0.438 0.846 -0.408 0.000 3.325 0.035
H112 #18 C2 #11 2.656 0.537 0.937 -0.401 0.000 3.599 0.028
H111 #19 O1 #3 2.529 0.455 0.871 -0.416 0.000 3.325 0.035
H111 #19 O11 #4 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034
H111 #19 O12 #5 2.730 0.129 0.383 -0.254 0.000 3.325 0.035
H111 #19 O13 #6 2.831 0.073 0.286 -0.213 0.000 3.368 0.034
H111 #19 O21 #7 3.605 -0.029 0.012 -0.042 0.000 3.325 0.035
H111 #19 C2 #11 2.967 0.094 0.291 -0.197 0.000 3.599 0.028
H1 #20 S1 #1 2.722 0.888 1.604 -0.716 0.000 3.643 0.054
H1 #20 O51 #2 2.525 0.464 0.883 -0.419 0.000 3.325 0.035
H1 #20 O11 #4 2.726 0.167 0.439 -0.272 0.000 3.368 0.034
H1 #20 O13 #6 3.319 -0.034 0.041 -0.076 0.000 3.368 0.034
H1 #20 O21 #7 2.688 0.174 0.455 -0.281 0.000 3.325 0.035
H1 #20 C3 #12 2.750 0.339 0.660 -0.321 0.000 3.599 0.028
H1 #20 C4 #13 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
H1 #20 C5 #14 2.658 0.533 0.933 -0.399 0.000 3.599 0.028
H1 #20 H112 #18 2.639 0.001 0.094 -0.093 0.000 2.970 0.022
H1 #20 H111 #19 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022
H4 #21 O51 #2 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H4 #21 O1 #3 2.743 0.116 0.362 -0.246 0.000 3.325 0.035
H4 #21 O31 #8 2.628 0.256 0.581 -0.325 0.000 3.325 0.035
H4 #21 C1 #10 3.326 -0.018 0.075 -0.094 0.000 3.599 0.028
H4 #21 C2 #11 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H4 #21 H11 #16 2.925 -0.020 0.012 -0.031 0.000 2.792 0.021
H4 #21 H12 #17 2.369 0.035 0.158 -0.123 0.000 2.792 0.021
H2 #22 O1 #3 2.716 0.143 0.406 -0.263 0.000 3.325 0.035
H2 #22 O31 #8 2.627 0.257 0.583 -0.325 0.000 3.325 0.035
H2 #22 C4 #13 2.796 0.267 0.555 -0.288 0.000 3.599 0.028
H2 #22 C5 #14 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028
H2 #22 C11 #15 2.745 0.348 0.673 -0.325 0.000 3.599 0.028
H2 #22 H112 #18 2.874 -0.021 0.033 -0.053 0.000 2.970 0.022
H2 #22 H111 #19 2.792 -0.018 0.047 -0.065 0.000 2.970 0.022
H2 #22 H1 #20 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H2 #22 H4 #21 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H3 #23 O51 #2 2.779 0.086 0.313 -0.226 0.000 3.325 0.035
H3 #23 O1 #3 3.323 -0.035 0.036 -0.071 0.000 3.325 0.035
H3 #23 O21 #7 2.629 0.255 0.579 -0.324 0.000 3.325 0.035
H3 #23 N1 #9 2.691 0.570 0.981 -0.411 0.000 3.667 0.028
H3 #23 C1 #10 2.798 0.264 0.552 -0.287 0.000 3.599 0.028
H3 #23 C5 #14 2.850 0.198 0.453 -0.255 0.000 3.599 0.028
H3 #23 H11 #16 2.522 -0.007 0.075 -0.082 0.000 2.792 0.021
H3 #23 H1 #20 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H3 #23 H4 #21 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H3 #23 H2 #22 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H5 #24 N1 #9 2.845 0.270 0.557 -0.288 0.000 3.667 0.028
H5 #24 C1 #10 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028
H5 #24 C2 #11 3.858 -0.024 0.011 -0.036 0.000 3.599 0.028
H5 #24 C3 #12 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028
H5 #24 H12 #17 2.636 -0.018 0.044 -0.061 0.000 2.792 0.021
H5 #24 H4 #21 2.457 0.067 0.215 -0.148 0.000 2.970 0.022
H21 #25 O31 #8 2.301 -0.014 0.046 -0.060 -38.416 2.469 0.019
H21 #25 C1 #10 3.248 -0.033 0.037 -0.070 8.457 3.276 0.033
H21 #25 C3 #12 2.411 0.654 1.134 -0.480 11.333 3.276 0.033
H21 #25 H2 #22 2.341 0.048 0.181 -0.133 0.000 2.792 0.021
H21 #25 H3 #23 2.651 -0.019 0.041 -0.059 0.000 2.792 0.021
H31 #26 N1 #9 2.313 0.010 0.093 -0.083 -55.658 2.657 0.017
H31 #26 C2 #11 3.221 -0.033 0.041 -0.074 8.528 3.276 0.033
H31 #26 C4 #13 2.413 0.647 1.125 -0.478 10.919 3.276 0.033
H31 #26 H4 #21 2.635 -0.018 0.044 -0.062 0.000 2.792 0.021
H31 #26 H3 #23 2.351 0.043 0.172 -0.129 0.000 2.792 0.021
H51 #27 O1 #3 2.521 -0.018 0.014 -0.033 -21.698 2.469 0.019
H51 #27 C1 #10 3.232 -0.033 0.039 -0.072 11.332 3.276 0.033
H51 #27 C4 #13 3.250 -0.033 0.037 -0.070 8.150 3.276 0.033
H51 #27 H1 #20 2.873 -0.020 0.015 -0.035 0.000 2.792 0.021
H51 #27 H5 #24 2.177 0.190 0.403 -0.212 0.000 2.792 0.021
H120 #28 O11 #4 2.345 -0.015 0.041 -0.056 -33.802 2.494 0.019
H120 #28 C11 #15 3.223 -0.033 0.041 -0.074 4.002 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2ALPHA-BROMO-1BETA,7BETA-EPOXY-TRACHELANTHAMIDINE 981051411
New Structure Name/Conformational Index: DULTIN
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 5
SUBRING 1 has 2 PI electrons
PI PAIR ON SP2-N 5
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR C1 #2 CR4R C2 #3 CR C3 #4 CR
N1 #5 NR C5 #6 CR C6 #7 CR C7 #8 CR4R
C8 #9 CR4R C9 #10 CR O1 #11 OR O2 #12 OR
H2 #13 HC H3 #14 HC H31 #15 HC H5 #16 HC
H51 #17 HC H6 #18 HC H61 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H91 #23 HC H21 #24 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 C1 #2 20 C2 #3 1 C3 #4 1
N1 #5 8 C5 #6 1 C6 #7 1 C7 #8 20
C8 #9 20 C9 #10 1 O1 #11 6 O2 #12 6
H2 #13 5 H3 #14 5 H31 #15 5 H5 #16 5
H51 #17 5 H6 #18 5 H61 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H91 #23 5 H21 #24 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
N1 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 O1 #11 0.000 O2 #12 0.000
H2 #13 0.000 H3 #14 0.000 H31 #15 0.000 H5 #16 0.000
H51 #17 0.000 H6 #18 0.000 H61 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H91 #23 0.000 H21 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.230 C1 #2 0.258 C2 #3 0.230 C3 #4 0.270
N1 #5 -0.750 C5 #6 0.270 C6 #7 0.000 C7 #8 0.258
C8 #9 0.210 C9 #10 0.280 O1 #11 -0.516 O2 #12 -0.680
H2 #13 0.000 H3 #14 0.000 H31 #15 0.000 H5 #16 0.000
H51 #17 0.000 H6 #18 0.000 H61 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H91 #23 0.000 H21 #24 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 79.77419
Bond Stretching 2.43167
Angle Bending 7.73219
Out-of-Plane Bending 0.00000
Stretch-Bend 0.22040
Bond Torsion
Rotatable Bonds 0.62103
Ring Bonds 10.04272
Total Torsion 10.66375
Nonbonded
vdW Repulsion 39.81304
vdW Attraction -26.15738
Net vdW 13.65566
Electrostatic 45.07052
RMS gradient = 2.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C2 #3 13 1 0 1.958 1.949 0.009 0.014 2.529
C1 #2 C2 #3 20 1 0 1.520 1.504 0.016 0.080 4.650
C1 #2 C8 #9 20 20 0 1.530 1.526 0.004 0.003 3.663
C1 #2 C9 #10 20 1 0 1.524 1.504 0.020 0.128 4.650
C1 #2 O1 #11 20 6 0 1.477 1.433 0.044 0.705 5.623
C2 #3 C3 #4 1 1 0 1.524 1.508 0.016 0.072 4.258
C2 #3 H2 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #4 N1 #5 1 8 0 1.482 1.451 0.031 0.321 5.084
C3 #4 H3 #14 1 5 0 1.098 1.093 0.005 0.007 4.766
C3 #4 H31 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
N1 #5 C5 #6 8 1 0 1.469 1.451 0.018 0.117 5.084
N1 #5 C8 #9 8 20 0 1.490 1.456 0.034 0.404 5.107
C5 #6 C6 #7 1 1 0 1.525 1.508 0.017 0.087 4.258
C5 #6 H5 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #6 H51 #17 1 5 0 1.097 1.093 0.004 0.007 4.766
C6 #7 C7 #8 1 20 0 1.515 1.504 0.011 0.040 4.650
C6 #7 H6 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #7 H61 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #8 C8 #9 20 20 0 1.530 1.526 0.004 0.004 3.663
C7 #8 O1 #11 20 6 0 1.464 1.433 0.031 0.359 5.623
C7 #8 H7 #20 20 5 0 1.094 1.093 0.001 0.000 4.852
C8 #9 H8 #21 20 5 0 1.092 1.093 -0.001 0.001 4.852
C9 #10 O2 #12 1 6 0 1.431 1.418 0.013 0.059 5.047
C9 #10 H9 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #10 H91 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
O2 #12 H21 #24 6 21 0 0.977 0.972 0.005 0.015 7.794
TOTAL BOND STRAIN ENERGY = 2.4317
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #2 C8 1 20 20 0 104.594 113.313 -8.719 0.887 0.502
C2 C1 #2 C9 1 20 1 0 117.306 113.131 4.175 0.350 0.943
C2 C1 #2 O1 1 20 6 0 111.673 110.677 0.996 0.027 1.231
C8 C1 #2 C9 20 20 1 0 119.796 113.313 6.483 0.442 0.502
C8 C1 #2 O1 20 20 6 4 90.774 93.413 -2.639 0.223 1.433
C9 C1 #2 O1 1 20 6 0 109.656 110.677 -1.021 0.028 1.231
BR1 C2 #3 C1 13 1 20 0 112.421 106.534 5.887 0.790 1.084
BR1 C2 #3 C3 13 1 1 0 109.436 106.820 2.616 0.159 1.078
BR1 C2 #3 H2 13 1 5 0 106.073 106.049 0.024 0.000 0.613
C1 C2 #3 C3 20 1 1 0 103.560 108.659 -5.099 0.603 1.021
C1 C2 #3 H2 20 1 5 0 112.924 111.000 1.924 0.057 0.706
C3 C2 #3 H2 1 1 5 0 112.527 110.549 1.978 0.054 0.636
C2 C3 #4 N1 1 1 8 0 106.211 108.290 -2.079 0.075 0.777
C2 C3 #4 H3 1 1 5 0 108.412 110.549 -2.137 0.065 0.636
C2 C3 #4 H31 1 1 5 0 113.492 110.549 2.943 0.118 0.636
N1 C3 #4 H3 8 1 5 0 111.746 110.297 1.449 0.030 0.653
N1 C3 #4 H31 8 1 5 0 110.278 110.297 -0.019 0.000 0.653
H3 C3 #4 H31 5 1 5 0 106.774 108.836 -2.062 0.049 0.516
C3 N1 #5 C5 1 8 1 0 111.795 107.018 4.777 0.527 1.090
C3 N1 #5 C8 1 8 20 0 106.838 105.873 0.965 0.025 1.221
C5 N1 #5 C8 1 8 20 0 103.807 105.873 -2.066 0.116 1.221
N1 C5 #6 C6 8 1 1 0 106.591 108.290 -1.699 0.050 0.777
N1 C5 #6 H5 8 1 5 0 113.173 110.297 2.876 0.116 0.653
N1 C5 #6 H51 8 1 5 0 108.237 110.297 -2.060 0.062 0.653
C6 C5 #6 H5 1 1 5 0 112.519 110.549 1.970 0.053 0.636
C6 C5 #6 H51 1 1 5 0 109.399 110.549 -1.150 0.019 0.636
H5 C5 #6 H51 5 1 5 0 106.828 108.836 -2.008 0.046 0.516
C5 C6 #7 C7 1 1 20 0 104.007 108.659 -4.652 0.500 1.021
C5 C6 #7 H6 1 1 5 0 111.435 110.549 0.886 0.011 0.636
C5 C6 #7 H61 1 1 5 0 110.555 110.549 0.006 0.000 0.636
C7 C6 #7 H6 20 1 5 0 111.423 111.000 0.423 0.003 0.706
C7 C6 #7 H61 20 1 5 0 111.473 111.000 0.473 0.003 0.706
H6 C6 #7 H61 5 1 5 0 107.968 108.836 -0.868 0.009 0.516
C6 C7 #8 C8 1 20 20 0 106.631 113.313 -6.682 0.514 0.502
C6 C7 #8 O1 1 20 6 0 112.285 110.677 1.608 0.069 1.231
C6 C7 #8 H7 1 20 5 0 116.502 114.057 2.445 0.054 0.417
C8 C7 #8 O1 20 20 6 4 91.244 93.413 -2.169 0.150 1.433
C8 C7 #8 H7 20 20 5 0 116.308 113.940 2.368 0.068 0.564
O1 C7 #8 H7 6 20 5 0 111.158 111.352 -0.194 0.001 0.818
C1 C8 #9 N1 20 20 8 0 107.830 105.606 2.224 0.127 1.185
C1 C8 #9 C7 20 20 20 4 86.070 90.294 -4.224 0.463 1.149
C1 C8 #9 H8 20 20 5 0 118.892 113.940 4.952 0.293 0.564
N1 C8 #9 C7 8 20 20 0 105.840 105.606 0.234 0.001 1.185
N1 C8 #9 H8 8 20 5 0 116.589 114.011 2.578 0.104 0.728
C7 C8 #9 H8 20 20 5 0 117.177 113.940 3.237 0.127 0.564
C1 C9 #10 O2 20 1 6 0 110.357 108.202 2.155 0.130 1.293
C1 C9 #10 H9 20 1 5 0 111.074 111.000 0.074 0.000 0.706
C1 C9 #10 H91 20 1 5 0 111.973 111.000 0.973 0.015 0.706
O2 C9 #10 H9 6 1 5 0 107.370 108.577 -1.207 0.025 0.781
O2 C9 #10 H91 6 1 5 0 107.322 108.577 -1.255 0.027 0.781
H9 C9 #10 H91 5 1 5 0 108.562 108.836 -0.274 0.001 0.516
C1 O1 #11 C7 20 6 20 4 90.498 89.100 1.398 0.057 1.339
C9 O2 #12 H21 1 6 21 0 105.585 106.503 -0.918 0.015 0.793
TOTAL ANGLE STRAIN ENERGY = 7.7322
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #2 C8 1 20 20 0 104.594 -8.719 0.016 -0.061 0.179
C8 C1 #2 C2 20 20 1 0 104.594 -8.719 0.004 0.000 0.004
C2 C1 #2 C9 1 20 1 0 117.306 4.175 0.016 0.049 0.300
C9 C1 #2 C2 1 20 1 0 117.306 4.175 0.020 0.063 0.300
C2 C1 #2 O1 1 20 6 0 111.673 0.996 0.016 0.012 0.300
O1 C1 #2 C2 6 20 1 0 111.673 0.996 0.044 0.033 0.300
C8 C1 #2 C9 20 20 1 0 119.796 6.483 0.004 0.000 0.004
C9 C1 #2 C8 1 20 20 0 119.796 6.483 0.020 0.058 0.179
C8 C1 #2 O1 20 20 6 4 90.774 -2.639 0.004 -0.010 0.396
O1 C1 #2 C8 6 20 20 4 90.774 -2.639 0.044 -0.238 0.823
C9 C1 #2 O1 1 20 6 0 109.656 -1.021 0.020 -0.015 0.300
O1 C1 #2 C9 6 20 1 0 109.656 -1.021 0.044 -0.034 0.300
BR1 C2 #3 C1 13 1 20 0 112.421 5.887 0.009 0.066 0.500
C1 C2 #3 BR1 20 1 13 0 112.421 5.887 0.016 0.069 0.300
BR1 C2 #3 C3 13 1 1 0 109.436 2.616 0.009 0.029 0.500
C3 C2 #3 BR1 1 1 13 0 109.436 2.616 0.016 0.031 0.300
BR1 C2 #3 H2 13 1 5 0 106.073 0.024 0.009 0.000 0.350
H2 C2 #3 BR1 5 1 13 0 106.073 0.024 0.001 0.000 0.050
C1 C2 #3 C3 20 1 1 0 103.560 -5.099 0.016 -0.060 0.300
C3 C2 #3 C1 1 1 20 0 103.560 -5.099 0.016 -0.060 0.300
C1 C2 #3 H2 20 1 5 0 112.924 1.924 0.016 0.025 0.327
H2 C2 #3 C1 5 1 20 0 112.924 1.924 0.001 0.000 0.069
C3 C2 #3 H2 1 1 5 0 112.527 1.978 0.016 0.018 0.227
H2 C2 #3 C3 5 1 1 0 112.527 1.978 0.001 0.000 0.070
C2 C3 #4 N1 1 1 8 0 106.211 -2.079 0.016 -0.011 0.136
N1 C3 #4 C2 8 1 1 0 106.211 -2.079 0.031 -0.045 0.282
C2 C3 #4 H3 1 1 5 0 108.412 -2.137 0.016 -0.019 0.227
H3 C3 #4 C2 5 1 1 0 108.412 -2.137 0.005 -0.002 0.070
C2 C3 #4 H31 1 1 5 0 113.492 2.943 0.016 0.026 0.227
H31 C3 #4 C2 5 1 1 0 113.492 2.943 0.002 0.001 0.070
N1 C3 #4 H3 8 1 5 0 111.746 1.449 0.031 0.040 0.358
H3 C3 #4 N1 5 1 8 0 111.746 1.449 0.005 0.000 0.027
N1 C3 #4 H31 8 1 5 0 110.278 -0.019 0.031 -0.001 0.358
H31 C3 #4 N1 5 1 8 0 110.278 -0.019 0.002 0.000 0.027
H3 C3 #4 H31 5 1 5 0 106.774 -2.062 0.005 -0.003 0.115
H31 C3 #4 H3 5 1 5 0 106.774 -2.062 0.002 -0.001 0.115
C3 N1 #5 C5 1 8 1 0 111.795 4.777 0.031 0.114 0.312
C5 N1 #5 C3 1 8 1 0 111.795 4.777 0.018 0.068 0.312
C3 N1 #5 C8 1 8 20 0 106.838 0.965 0.031 0.022 0.300
C8 N1 #5 C3 20 8 1 0 106.838 0.965 0.034 0.025 0.300
C5 N1 #5 C8 1 8 20 0 103.807 -2.066 0.018 -0.028 0.300
C8 N1 #5 C5 20 8 1 0 103.807 -2.066 0.034 -0.053 0.300
N1 C5 #6 C6 8 1 1 0 106.591 -1.699 0.018 -0.022 0.282
C6 C5 #6 N1 1 1 8 0 106.591 -1.699 0.017 -0.010 0.136
N1 C5 #6 H5 8 1 5 0 113.173 2.876 0.018 0.047 0.358
H5 C5 #6 N1 5 1 8 0 113.173 2.876 0.002 0.000 0.027
N1 C5 #6 H51 8 1 5 0 108.237 -2.060 0.018 -0.034 0.358
H51 C5 #6 N1 5 1 8 0 108.237 -2.060 0.004 -0.001 0.027
C6 C5 #6 H5 1 1 5 0 112.519 1.970 0.017 0.019 0.227
H5 C5 #6 C6 5 1 1 0 112.519 1.970 0.002 0.001 0.070
C6 C5 #6 H51 1 1 5 0 109.399 -1.150 0.017 -0.011 0.227
H51 C5 #6 C6 5 1 1 0 109.399 -1.150 0.004 -0.001 0.070
H5 C5 #6 H51 5 1 5 0 106.828 -2.008 0.002 -0.001 0.115
H51 C5 #6 H5 5 1 5 0 106.828 -2.008 0.004 -0.003 0.115
C5 C6 #7 C7 1 1 20 0 104.007 -4.652 0.017 -0.060 0.300
C7 C6 #7 C5 20 1 1 0 104.007 -4.652 0.011 -0.039 0.300
C5 C6 #7 H6 1 1 5 0 111.435 0.886 0.017 0.009 0.227
H6 C6 #7 C5 5 1 1 0 111.435 0.886 0.003 0.000 0.070
C5 C6 #7 H61 1 1 5 0 110.555 0.006 0.017 0.000 0.227
H61 C6 #7 C5 5 1 1 0 110.555 0.006 0.002 0.000 0.070
C7 C6 #7 H6 20 1 5 0 111.423 0.423 0.011 0.004 0.327
H6 C6 #7 C7 5 1 20 0 111.423 0.423 0.003 0.000 0.069
C7 C6 #7 H61 20 1 5 0 111.473 0.473 0.011 0.004 0.327
H61 C6 #7 C7 5 1 20 0 111.473 0.473 0.002 0.000 0.069
H6 C6 #7 H61 5 1 5 0 107.968 -0.868 0.003 -0.001 0.115
H61 C6 #7 H6 5 1 5 0 107.968 -0.868 0.002 0.000 0.115
C6 C7 #8 C8 1 20 20 0 106.631 -6.682 0.011 -0.033 0.179
C8 C7 #8 C6 20 20 1 0 106.631 -6.682 0.004 0.000 0.004
C6 C7 #8 O1 1 20 6 0 112.285 1.608 0.011 0.013 0.300
O1 C7 #8 C6 6 20 1 0 112.285 1.608 0.031 0.037 0.300
C6 C7 #8 H7 1 20 5 0 116.502 2.445 0.011 0.020 0.290
H7 C7 #8 C6 5 20 1 0 116.502 2.445 0.001 0.001 0.098
C8 C7 #8 O1 20 20 6 4 91.244 -2.169 0.004 -0.009 0.396
O1 C7 #8 C8 6 20 20 4 91.244 -2.169 0.031 -0.138 0.823
C8 C7 #8 H7 20 20 5 0 116.308 2.368 0.004 0.002 0.079
H7 C7 #8 C8 5 20 20 0 116.308 2.368 0.001 0.001 0.101
O1 C7 #8 H7 6 20 5 0 111.158 -0.194 0.031 -0.005 0.312
H7 C7 #8 O1 5 20 6 0 111.158 -0.194 0.001 0.000 0.051
C1 C8 #9 N1 20 20 8 0 107.830 2.224 0.004 0.006 0.300
N1 C8 #9 C1 8 20 20 0 107.830 2.224 0.034 0.057 0.300
C1 C8 #9 C7 20 20 20 4 86.070 -4.224 0.004 -0.011 0.283
C7 C8 #9 C1 20 20 20 4 86.070 -4.224 0.004 -0.012 0.283
C1 C8 #9 H8 20 20 5 0 118.892 4.952 0.004 0.004 0.079
H8 C8 #9 C1 5 20 20 0 118.892 4.952 -0.001 -0.002 0.101
N1 C8 #9 C7 8 20 20 0 105.840 0.234 0.034 0.006 0.300
C7 C8 #9 N1 20 20 8 0 105.840 0.234 0.004 0.001 0.300
N1 C8 #9 H8 8 20 5 0 116.589 2.578 0.034 0.050 0.226
H8 C8 #9 N1 5 20 8 0 116.589 2.578 -0.001 -0.001 0.072
C7 C8 #9 H8 20 20 5 0 117.177 3.237 0.004 0.003 0.079
H8 C8 #9 C7 5 20 20 0 117.177 3.237 -0.001 -0.001 0.101
C1 C9 #10 O2 20 1 6 0 110.357 2.155 0.020 0.032 0.300
O2 C9 #10 C1 6 1 20 0 110.357 2.155 0.013 0.021 0.300
C1 C9 #10 H9 20 1 5 0 111.074 0.074 0.020 0.001 0.327
H9 C9 #10 C1 5 1 20 0 111.074 0.074 0.002 0.000 0.069
C1 C9 #10 H91 20 1 5 0 111.973 0.973 0.020 0.016 0.327
H91 C9 #10 C1 5 1 20 0 111.973 0.973 0.001 0.000 0.069
O2 C9 #10 H9 6 1 5 0 107.370 -1.207 0.013 -0.017 0.436
H9 C9 #10 O2 5 1 6 0 107.370 -1.207 0.002 0.000 0.013
O2 C9 #10 H91 6 1 5 0 107.322 -1.255 0.013 -0.018 0.436
H91 C9 #10 O2 5 1 6 0 107.322 -1.255 0.001 0.000 0.013
H9 C9 #10 H91 5 1 5 0 108.562 -0.274 0.002 0.000 0.115
H91 C9 #10 H9 5 1 5 0 108.562 -0.274 0.001 0.000 0.115
C1 O1 #11 C7 20 6 20 4 90.498 1.398 0.044 0.113 0.739
C7 O1 #11 C1 20 6 20 4 90.498 1.398 0.031 0.080 0.739
C9 O2 #12 H21 1 6 21 0 105.585 -0.918 0.013 -0.008 0.256
H21 O2 #12 C9 21 6 1 0 105.585 -0.918 0.005 -0.002 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2204
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N1 C5 C8 #9 1 8 1 20 -61.827 0.000 0.000
C3 N1 C8 C5 #6 1 8 20 1 58.779 0.000 0.000
C5 N1 C8 C3 #4 1 8 20 1 -57.444 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C2 #3 C1 #2 C8 13 1 20 20 0 88.296 0.159 0.000 0.000 0.350
BR1 C2 #3 C1 #2 C9 13 1 20 1 0 -47.125 0.038 0.000 0.000 0.350
BR1 C2 #3 C1 #2 O1 13 1 20 6 0 -174.898 0.006 0.000 0.000 0.350
BR1 C2 #3 C3 #4 N1 13 1 1 8 0 -86.695 0.124 0.000 0.000 0.300
BR1 C2 #3 C3 #4 H3 13 1 1 5 0 153.078 0.126 0.000 0.000 0.300
BR1 C2 #3 C3 #4 H31 13 1 1 5 0 34.632 0.114 0.000 0.000 0.300
C1 C2 #3 C3 #4 N1 20 1 1 8 5 33.383 0.559 0.200 -0.800 1.500
C1 C2 #3 C3 #4 H3 20 1 1 5 0 -86.845 0.125 0.000 0.000 0.300
C1 C2 #3 C3 #4 H31 20 1 1 5 0 154.709 0.113 0.000 0.000 0.300
C1 C8 #9 N1 #5 C3 20 20 8 1 5 4.621 0.293 0.000 0.000 0.297
C1 C8 #9 N1 #5 C5 20 20 8 1 0 122.904 0.348 0.000 0.000 0.350
C1 C8 #9 C7 #8 C6 20 20 20 1 0 -122.578 0.079 -0.063 -0.064 0.140
C1 C8 #9 C7 #8 O1 20 20 20 6 4 -8.853 0.000 0.000 0.000 0.000
C1 C8 #9 C7 #8 H7 20 20 20 5 0 105.570 0.244 -0.057 0.000 0.307
C1 C9 #10 O2 #12 H21 20 1 6 21 0 52.382 0.008 0.000 0.000 0.200
C1 O1 #11 C7 #8 C6 20 6 20 1 0 117.711 0.399 0.000 0.000 0.400
C1 O1 #11 C7 #8 C8 20 6 20 20 4 9.152 0.000 0.000 0.000 0.000
C1 O1 #11 C7 #8 H7 20 6 20 5 0 -109.778 -0.073 0.000 0.000 -0.079
C2 C1 #2 C8 #9 N1 1 20 20 8 5 16.044 0.197 0.000 0.000 0.236
C2 C1 #2 C8 #9 C7 1 20 20 20 0 121.429 0.078 -0.063 -0.064 0.140
C2 C1 #2 C8 #9 H8 1 20 20 5 0 -119.559 0.425 0.067 0.081 0.347
C2 C1 #2 C9 #10 O2 1 20 1 6 0 -167.111 0.038 0.000 0.000 0.350
C2 C1 #2 C9 #10 H9 1 20 1 5 0 -48.149 0.033 0.000 0.000 0.350
C2 C1 #2 C9 #10 H91 1 20 1 5 0 73.407 0.041 0.000 0.000 0.350
C2 C1 #2 O1 #11 C7 1 20 6 20 0 -115.208 0.394 0.000 0.000 0.400
C2 C3 #4 N1 #5 C5 1 1 8 1 0 -136.566 0.535 -0.439 0.786 0.272
C2 C3 #4 N1 #5 C8 1 1 8 20 5 -23.640 0.197 0.000 0.000 0.297
C3 C2 #3 C1 #2 C8 1 1 20 20 5 -29.725 0.178 0.000 0.000 0.350
C3 C2 #3 C1 #2 C9 1 1 20 1 0 -165.147 0.050 0.000 0.000 0.350
C3 C2 #3 C1 #2 O1 1 1 20 6 0 67.081 0.012 0.000 0.000 0.350
C3 N1 #5 C5 #6 C6 1 8 1 1 0 77.753 0.539 -0.439 0.786 0.272
C3 N1 #5 C5 #6 H5 1 8 1 5 0 -46.457 0.197 0.393 -0.385 0.562
C3 N1 #5 C5 #6 H51 1 8 1 5 0 -164.661 0.066 0.393 -0.385 0.562
C3 N1 #5 C8 #9 C7 1 8 20 20 0 -86.320 0.141 0.000 0.000 0.350
C3 N1 #5 C8 #9 H8 1 8 20 5 0 141.386 0.251 0.000 0.000 0.350
N1 C3 #4 C2 #3 H2 8 1 1 5 0 155.647 -0.124 -0.744 -1.235 0.337
N1 C5 #6 C6 #7 C7 8 1 1 20 5 27.293 0.877 0.200 -0.800 1.500
N1 C5 #6 C6 #7 H6 8 1 1 5 0 -92.863 -1.392 -0.744 -1.235 0.337
N1 C5 #6 C6 #7 H61 8 1 1 5 0 147.060 -0.231 -0.744 -1.235 0.337
N1 C8 #9 C1 #2 C9 8 20 20 1 0 150.098 0.099 0.000 0.000 0.200
N1 C8 #9 C1 #2 O1 8 20 20 6 0 -96.611 0.134 0.000 0.000 0.200
N1 C8 #9 C7 #8 C6 8 20 20 1 5 -15.148 0.201 0.000 0.000 0.236
N1 C8 #9 C7 #8 O1 8 20 20 6 0 98.577 0.143 0.000 0.000 0.200
N1 C8 #9 C7 #8 H7 8 20 20 5 0 -147.000 0.298 0.000 0.127 0.450
C5 N1 #5 C3 #4 H3 1 8 1 5 0 -18.526 0.784 0.393 -0.385 0.562
C5 N1 #5 C3 #4 H31 1 8 1 5 0 100.069 0.211 0.393 -0.385 0.562
C5 N1 #5 C8 #9 C7 1 8 20 20 5 31.962 0.133 0.000 0.000 0.297
C5 N1 #5 C8 #9 H8 1 8 20 5 0 -100.331 0.265 0.000 0.000 0.350
C5 C6 #7 C7 #8 C8 1 1 20 20 5 -6.982 0.338 0.000 0.000 0.350
C5 C6 #7 C7 #8 O1 1 1 20 6 0 -105.430 0.301 0.000 0.000 0.350
C5 C6 #7 C7 #8 H7 1 1 20 5 0 124.762 0.345 0.000 0.000 0.350
C6 C5 #6 N1 #5 C8 1 1 8 20 5 -37.051 0.095 0.000 0.000 0.297
C6 C7 #8 C8 #9 H8 1 20 20 5 0 116.816 0.427 0.067 0.081 0.347
C7 C6 #7 C5 #6 H5 20 1 1 5 0 151.905 0.135 0.000 0.000 0.300
C7 C6 #7 C5 #6 H51 20 1 1 5 0 -89.523 0.146 0.000 0.000 0.300
C7 C8 #9 C1 #2 C9 20 20 20 1 0 -104.517 0.035 -0.063 -0.064 0.140
C7 C8 #9 C1 #2 O1 20 20 20 6 4 8.774 0.000 0.000 0.000 0.000
C7 O1 #11 C1 #2 C8 20 6 20 20 4 -9.154 0.000 0.000 0.000 0.000
C7 O1 #11 C1 #2 C9 20 6 20 1 0 113.023 0.387 0.000 0.000 0.400
C8 C1 #2 C2 #3 H2 20 20 1 5 0 -151.724 0.164 0.000 0.000 0.361
C8 C1 #2 C9 #10 O2 20 20 1 6 0 64.398 0.005 0.000 0.000 0.350
C8 C1 #2 C9 #10 H9 20 20 1 5 0 -176.640 0.003 0.000 0.000 0.361
C8 C1 #2 C9 #10 H91 20 20 1 5 0 -55.084 0.006 0.000 0.000 0.361
C8 N1 #5 C3 #4 H3 20 8 1 5 0 94.400 0.009 0.000 -0.300 0.500
C8 N1 #5 C3 #4 H31 20 8 1 5 0 -147.005 0.200 0.000 -0.300 0.500
C8 N1 #5 C5 #6 H5 20 8 1 5 0 -161.261 0.080 0.000 -0.300 0.500
C8 N1 #5 C5 #6 H51 20 8 1 5 0 80.536 -0.161 0.000 -0.300 0.500
C8 C7 #8 C6 #7 H6 20 20 1 5 0 113.181 0.350 0.000 0.000 0.361
C8 C7 #8 C6 #7 H61 20 20 1 5 0 -126.125 0.352 0.000 0.000 0.361
C9 C1 #2 C2 #3 H2 1 20 1 5 0 72.854 0.038 0.000 0.000 0.350
C9 C1 #2 C8 #9 H8 1 20 20 5 0 14.495 0.370 0.067 0.081 0.347
O1 C1 #2 C2 #3 H2 6 20 1 5 0 -54.919 0.006 0.000 0.000 0.350
O1 C1 #2 C8 #9 H8 6 20 20 5 0 127.786 -0.077 0.000 0.000 -0.080
O1 C1 #2 C9 #10 O2 6 20 1 6 0 -38.373 0.101 0.000 0.000 0.350
O1 C1 #2 C9 #10 H9 6 20 1 5 0 80.588 0.092 0.000 0.000 0.350
O1 C1 #2 C9 #10 H91 6 20 1 5 0 -157.856 0.105 0.000 0.000 0.350
O1 C7 #8 C6 #7 H6 6 20 1 5 0 14.734 0.300 0.000 0.000 0.350
O1 C7 #8 C6 #7 H61 6 20 1 5 0 135.427 0.296 0.000 0.000 0.350
O1 C7 #8 C8 #9 H8 6 20 20 5 0 -129.459 -0.075 0.000 0.000 -0.080
H2 C2 #3 C3 #4 H3 5 1 1 5 0 35.419 -0.095 0.284 -1.386 0.314
H2 C2 #3 C3 #4 H31 5 1 1 5 0 -83.027 -1.105 0.284 -1.386 0.314
H5 C5 #6 C6 #7 H6 5 1 1 5 0 31.749 0.022 0.284 -1.386 0.314
H5 C5 #6 C6 #7 H61 5 1 1 5 0 -88.327 -1.095 0.284 -1.386 0.314
H51 C5 #6 C6 #7 H6 5 1 1 5 0 150.321 -0.167 0.284 -1.386 0.314
H51 C5 #6 C6 #7 H61 5 1 1 5 0 30.244 0.068 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H7 5 1 20 5 0 -115.075 0.338 0.000 0.000 0.344
H61 C6 #7 C7 #8 H7 5 1 20 5 0 5.619 0.337 0.000 0.000 0.344
H7 C7 #8 C8 #9 H8 5 20 20 5 0 -15.036 0.362 0.000 0.000 0.424
H9 C9 #10 O2 #12 H21 5 1 6 21 0 -68.810 0.184 0.596 -0.276 0.346
H91 C9 #10 O2 #12 H21 5 1 6 21 0 174.643 0.006 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 10.6637
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
59.347 13.656 39.813 -26.157 45.071 0.621
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #5 BR1 #1 3.440 0.607 1.789 -1.182 12.304 4.193 0.163
C5 #6 BR1 #1 4.880 -0.090 0.019 -0.109 -4.183 4.157 0.156
C5 #6 C1 #2 3.427 0.041 0.376 -0.335 4.987 3.938 0.068
C5 #6 C2 #3 3.594 -0.033 0.213 -0.246 4.245 3.938 0.068
C6 #7 C1 #2 3.206 0.293 0.809 -0.516 0.000 3.938 0.068
C6 #7 C2 #3 3.777 -0.063 0.115 -0.178 0.000 3.938 0.068
C6 #7 C3 #4 3.033 0.731 1.466 -0.736 0.000 3.938 0.068
C7 #8 BR1 #1 4.741 -0.103 0.028 -0.131 -4.111 4.157 0.156
C7 #8 C2 #3 3.178 0.344 0.889 -0.545 4.576 3.938 0.068
C7 #8 C3 #4 3.061 0.638 1.332 -0.694 5.574 3.938 0.068
C8 #9 BR1 #1 3.513 0.288 1.219 -0.931 -3.370 4.157 0.156
C9 #10 BR1 #1 3.251 1.340 2.874 -1.534 -4.859 4.157 0.156
C9 #10 C3 #4 3.813 -0.065 0.102 -0.167 4.874 3.938 0.068
C9 #10 N1 #5 3.813 -0.064 0.122 -0.186 -13.531 3.984 0.070
C9 #10 C6 #7 4.512 -0.044 0.011 -0.055 0.000 3.938 0.068
C9 #10 C7 #8 3.139 0.429 1.019 -0.591 5.640 3.938 0.068
O1 #11 BR1 #1 4.244 -0.131 0.074 -0.204 6.881 4.031 0.143
O1 #11 C3 #4 2.892 0.781 1.541 -0.759 -11.791 3.771 0.068
O1 #11 N1 #5 2.949 0.737 1.481 -0.744 32.106 3.827 0.069
O1 #11 C5 #6 3.323 0.016 0.326 -0.310 -10.284 3.771 0.068
O2 #12 BR1 #1 4.649 -0.090 0.022 -0.112 11.051 4.031 0.143
O2 #12 C2 #3 3.814 -0.067 0.059 -0.126 -10.081 3.771 0.068
O2 #12 C7 #8 3.109 0.228 0.704 -0.476 -18.437 3.771 0.068
O2 #12 C8 #9 3.124 0.204 0.666 -0.461 -11.183 3.771 0.068
O2 #12 O1 #11 2.674 1.157 2.126 -0.970 32.068 3.558 0.076
H2 #13 N1 #5 3.349 -0.014 0.086 -0.100 0.000 3.667 0.028
H2 #13 C7 #8 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H2 #13 C8 #9 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H2 #13 C9 #10 3.007 0.070 0.250 -0.181 0.000 3.599 0.028
H2 #13 O1 #11 2.741 0.118 0.366 -0.247 0.000 3.325 0.035
H3 #14 BR1 #1 3.779 -0.053 0.082 -0.135 0.000 3.900 0.055
H3 #14 C1 #2 2.838 0.212 0.474 -0.262 0.000 3.599 0.028
H3 #14 C5 #6 2.487 1.138 1.748 -0.610 0.000 3.599 0.028
H3 #14 C6 #7 2.718 0.399 0.746 -0.346 0.000 3.599 0.028
H3 #14 C7 #8 3.076 0.037 0.193 -0.156 0.000 3.599 0.028
H3 #14 C8 #9 2.946 0.109 0.315 -0.206 0.000 3.599 0.028
H3 #14 O1 #11 2.779 0.086 0.313 -0.226 0.000 3.325 0.035
H3 #14 H2 #13 2.373 0.131 0.316 -0.185 0.000 2.970 0.022
H31 #15 BR1 #1 2.861 1.129 1.942 -0.813 0.000 3.900 0.055
H31 #15 C1 #2 3.353 -0.021 0.068 -0.089 0.000 3.599 0.028
H31 #15 C5 #6 3.033 0.056 0.227 -0.171 0.000 3.599 0.028
H31 #15 C8 #9 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H31 #15 H2 #13 2.728 -0.013 0.062 -0.075 0.000 2.970 0.022
H5 #16 C3 #4 2.646 0.563 0.974 -0.411 0.000 3.599 0.028
H5 #16 C7 #8 3.339 -0.020 0.072 -0.091 0.000 3.599 0.028
H5 #16 C8 #9 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H5 #16 H3 #14 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H5 #16 H31 #15 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022
H51 #17 C3 #4 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028
H51 #17 C7 #8 2.881 0.165 0.404 -0.238 0.000 3.599 0.028
H51 #17 C8 #9 2.718 0.399 0.745 -0.346 0.000 3.599 0.028
H6 #18 C1 #2 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H6 #18 C2 #3 3.805 -0.025 0.014 -0.039 0.000 3.599 0.028
H6 #18 C3 #4 3.054 0.046 0.209 -0.163 0.000 3.599 0.028
H6 #18 N1 #5 2.944 0.155 0.386 -0.231 0.000 3.667 0.028
H6 #18 C8 #9 3.147 0.013 0.147 -0.135 0.000 3.599 0.028
H6 #18 O1 #11 2.511 0.501 0.937 -0.435 0.000 3.325 0.035
H6 #18 H3 #14 2.365 0.139 0.328 -0.189 0.000 2.970 0.022
H6 #18 H5 #16 2.410 0.099 0.267 -0.168 0.000 2.970 0.022
H6 #18 H51 #17 3.031 -0.021 0.017 -0.038 0.000 2.970 0.022
H61 #19 N1 #5 3.299 -0.007 0.104 -0.111 0.000 3.667 0.028
H61 #19 C8 #9 3.239 -0.007 0.105 -0.112 0.000 3.599 0.028
H61 #19 O1 #11 3.308 -0.035 0.038 -0.073 0.000 3.325 0.035
H61 #19 H5 #16 2.727 -0.012 0.063 -0.075 0.000 2.970 0.022
H61 #19 H51 #17 2.337 0.169 0.373 -0.204 0.000 2.970 0.022
H7 #20 C1 #2 2.783 0.287 0.584 -0.298 0.000 3.599 0.028
H7 #20 N1 #5 3.353 -0.014 0.085 -0.099 0.000 3.667 0.028
H7 #20 C5 #6 3.229 -0.005 0.108 -0.114 0.000 3.599 0.028
H7 #20 C9 #10 3.391 -0.023 0.060 -0.083 0.000 3.599 0.028
H7 #20 O2 #12 2.882 0.026 0.206 -0.179 0.000 3.325 0.035
H7 #20 H6 #18 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022
H7 #20 H61 #19 2.406 0.102 0.271 -0.169 0.000 2.970 0.022
H8 #21 BR1 #1 3.843 -0.055 0.066 -0.121 0.000 3.900 0.055
H8 #21 C2 #3 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028
H8 #21 C3 #4 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H8 #21 C5 #6 2.986 0.082 0.271 -0.189 0.000 3.599 0.028
H8 #21 C6 #7 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H8 #21 C9 #10 2.852 0.195 0.449 -0.254 0.000 3.599 0.028
H8 #21 O1 #11 3.023 -0.015 0.116 -0.131 0.000 3.325 0.035
H8 #21 O2 #12 3.145 -0.030 0.071 -0.101 0.000 3.325 0.035
H8 #21 H51 #17 2.992 -0.021 0.020 -0.041 0.000 2.970 0.022
H8 #21 H7 #20 2.527 0.033 0.156 -0.124 0.000 2.970 0.022
H9 #22 BR1 #1 3.380 0.041 0.319 -0.278 0.000 3.900 0.055
H9 #22 C2 #3 2.804 0.256 0.539 -0.283 0.000 3.599 0.028
H9 #22 C8 #9 3.561 -0.028 0.032 -0.060 0.000 3.599 0.028
H9 #22 O1 #11 2.888 0.024 0.200 -0.177 0.000 3.325 0.035
H9 #22 H2 #13 2.815 -0.019 0.042 -0.061 0.000 2.970 0.022
H91 #23 BR1 #1 2.982 0.655 1.279 -0.623 0.000 3.900 0.055
H91 #23 C2 #3 2.998 0.075 0.259 -0.184 0.000 3.599 0.028
H91 #23 C7 #8 3.793 -0.026 0.014 -0.040 0.000 3.599 0.028
H91 #23 C8 #9 2.916 0.133 0.353 -0.220 0.000 3.599 0.028
H91 #23 O1 #11 3.388 -0.035 0.028 -0.062 0.000 3.325 0.035
H91 #23 H8 #21 2.785 -0.017 0.049 -0.066 0.000 2.970 0.022
H21 #24 C1 #2 2.496 0.416 0.801 -0.385 10.091 3.276 0.033
H21 #24 C7 #8 2.818 0.035 0.211 -0.176 11.946 3.276 0.033
H21 #24 C8 #9 3.271 -0.033 0.034 -0.067 8.384 3.276 0.033
H21 #24 O1 #11 2.188 0.001 0.084 -0.083 -30.608 2.469 0.019
H21 #24 H7 #20 2.571 -0.013 0.059 -0.072 0.000 2.792 0.021
H21 #24 H9 #22 2.313 0.064 0.208 -0.144 0.000 2.792 0.021
H21 #24 H91 #23 2.830 -0.021 0.018 -0.039 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYL 2-O-METHYL-3,4-O-THIOCARBONYL-BETA-L-ARABINOSIDE 981051411
New Structure Name/Conformational Index: DUMHIC
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 2 PI electrons
PI PAIR ON O OR S 4
PI PAIR ON O OR S 8
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR C2 #2 CR C3 #3 CR O3 #4 OC=S
C34 #5 C=S S1 #6 S=C C4 #7 CR O4 #8 OC=S
C5 #9 CR O5 #10 OR C51 #11 CR C6 #12 CR
O6 #13 OR C61 #14 CR H21 #15 HC H22 #16 HC
H3 #17 HC H4 #18 HC H5 #19 HC H511 #20 HC
H512 #21 HC H513 #22 HC H6 #23 HC H611 #24 HC
H612 #25 HC H613 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C2 #2 1 C3 #3 1 O3 #4 6
C34 #5 3 S1 #6 16 C4 #7 1 O4 #8 6
C5 #9 1 O5 #10 6 C51 #11 1 C6 #12 1
O6 #13 6 C61 #14 1 H21 #15 5 H22 #16 5
H3 #17 5 H4 #18 5 H5 #19 5 H511 #20 5
H512 #21 5 H513 #22 5 H6 #23 5 H611 #24 5
H612 #25 5 H613 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O3 #4 0.000
C34 #5 0.000 S1 #6 0.000 C4 #7 0.000 O4 #8 0.000
C5 #9 0.000 O5 #10 0.000 C51 #11 0.000 C6 #12 0.000
O6 #13 0.000 C61 #14 0.000 H21 #15 0.000 H22 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H511 #20 0.000
H512 #21 0.000 H513 #22 0.000 H6 #23 0.000 H611 #24 0.000
H612 #25 0.000 H613 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.560 C2 #2 0.280 C3 #3 0.280 O3 #4 -0.430
C34 #5 0.680 S1 #6 -0.380 C4 #7 0.280 O4 #8 -0.430
C5 #9 0.280 O5 #10 -0.560 C51 #11 0.280 C6 #12 0.560
O6 #13 -0.560 C61 #14 0.280 H21 #15 0.000 H22 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H511 #20 0.000
H512 #21 0.000 H513 #22 0.000 H6 #23 0.000 H611 #24 0.000
H612 #25 0.000 H613 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.98220
Bond Stretching 1.42294
Angle Bending 11.09173
Out-of-Plane Bending 0.00487
Stretch-Bend 0.11714
Bond Torsion
Rotatable Bonds 4.40080
Ring Bonds 11.17224
Total Torsion 15.57304
Nonbonded
vdW Repulsion 41.85218
vdW Attraction -26.84916
Net vdW 15.00302
Electrostatic -0.23055
RMS gradient = 2.43E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #2 6 1 0 1.430 1.418 0.012 0.049 5.047
O1 #1 C6 #12 6 1 0 1.429 1.418 0.011 0.045 5.047
C2 #2 C3 #3 1 1 0 1.523 1.508 0.015 0.066 4.258
C2 #2 H21 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #2 H22 #16 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #3 O3 #4 1 6 0 1.429 1.418 0.011 0.043 5.047
C3 #3 C4 #7 1 1 0 1.511 1.508 0.003 0.002 4.258
C3 #3 H3 #17 1 5 0 1.097 1.093 0.004 0.007 4.766
O3 #4 C34 #5 6 3 0 1.355 1.355 0.000 0.000 5.801
C34 #5 S1 #6 3 16 0 1.638 1.665 -0.027 0.271 4.735
C34 #5 O4 #8 3 6 0 1.356 1.355 0.001 0.000 5.801
C4 #7 O4 #8 1 6 0 1.434 1.418 0.016 0.092 5.047
C4 #7 C5 #9 1 1 0 1.538 1.508 0.030 0.263 4.258
C4 #7 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 O5 #10 1 6 0 1.440 1.418 0.022 0.170 5.047
C5 #9 C6 #12 1 1 0 1.541 1.508 0.033 0.317 4.258
C5 #9 H5 #19 1 5 0 1.098 1.093 0.005 0.010 4.766
O5 #10 C51 #11 6 1 0 1.421 1.418 0.003 0.003 5.047
C51 #11 H511 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C51 #11 H512 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C51 #11 H513 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #12 O6 #13 1 6 0 1.432 1.418 0.014 0.065 5.047
C6 #12 H6 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
O6 #13 C61 #14 6 1 0 1.422 1.418 0.004 0.006 5.047
C61 #14 H611 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C61 #14 H612 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C61 #14 H613 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.4229
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C6 1 6 1 0 112.392 106.926 5.466 0.754 1.197
O1 C2 #2 C3 6 1 1 0 113.425 108.133 5.292 0.587 0.992
O1 C2 #2 H21 6 1 5 0 106.702 108.577 -1.875 0.061 0.781
O1 C2 #2 H22 6 1 5 0 108.760 108.577 0.183 0.001 0.781
C3 C2 #2 H21 1 1 5 0 109.988 110.549 -0.561 0.004 0.636
C3 C2 #2 H22 1 1 5 0 110.445 110.549 -0.104 0.000 0.636
H21 C2 #2 H22 5 1 5 0 107.277 108.836 -1.559 0.028 0.516
C2 C3 #3 O3 1 1 6 0 111.199 108.133 3.066 0.200 0.992
C2 C3 #3 C4 1 1 1 0 115.227 109.608 5.619 0.566 0.851
C2 C3 #3 H3 1 1 5 0 109.412 110.549 -1.137 0.018 0.636
O3 C3 #3 C4 6 1 1 0 102.515 108.133 -5.618 0.713 0.992
O3 C3 #3 H3 6 1 5 0 106.374 108.577 -2.203 0.084 0.781
C4 C3 #3 H3 1 1 5 0 111.613 110.549 1.064 0.016 0.636
C3 O3 #4 C34 1 6 3 0 105.099 108.055 -2.956 0.180 0.923
O3 C34 #5 S1 6 3 16 0 123.576 116.317 7.259 1.391 1.269
O3 C34 #5 O4 6 3 6 0 113.073 109.094 3.979 0.566 1.678
S1 C34 #5 O4 16 3 6 0 123.345 116.317 7.028 1.307 1.269
C3 C4 #7 O4 1 1 6 0 101.420 108.133 -6.713 1.026 0.992
C3 C4 #7 C5 1 1 1 0 113.504 109.608 3.896 0.275 0.851
C3 C4 #7 H4 1 1 5 0 111.705 110.549 1.156 0.018 0.636
O4 C4 #7 C5 6 1 1 0 110.150 108.133 2.017 0.087 0.992
O4 C4 #7 H4 6 1 5 0 108.780 108.577 0.203 0.001 0.781
C5 C4 #7 H4 1 1 5 0 110.822 110.549 0.273 0.001 0.636
C34 O4 #8 C4 3 6 1 0 105.721 108.055 -2.334 0.112 0.923
C4 C5 #9 O5 1 1 6 0 112.751 108.133 4.618 0.449 0.992
C4 C5 #9 C6 1 1 1 0 108.859 109.608 -0.749 0.011 0.851
C4 C5 #9 H5 1 1 5 0 110.091 110.549 -0.458 0.003 0.636
O5 C5 #9 C6 6 1 1 0 108.869 108.133 0.736 0.012 0.992
O5 C5 #9 H5 6 1 5 0 107.995 108.577 -0.582 0.006 0.781
C6 C5 #9 H5 1 1 5 0 108.169 110.549 -2.380 0.080 0.636
C5 O5 #10 C51 1 6 1 0 114.172 106.926 7.246 1.308 1.197
O5 C51 #11 H511 6 1 5 0 110.584 108.577 2.007 0.068 0.781
O5 C51 #11 H512 6 1 5 0 111.221 108.577 2.644 0.117 0.781
O5 C51 #11 H513 6 1 5 0 108.015 108.577 -0.562 0.005 0.781
H511 C51 #11 H512 5 1 5 0 110.686 108.836 1.850 0.038 0.516
H511 C51 #11 H513 5 1 5 0 107.781 108.836 -1.055 0.013 0.516
H512 C51 #11 H513 5 1 5 0 108.428 108.836 -0.408 0.002 0.516
O1 C6 #12 C5 6 1 1 0 109.229 108.133 1.096 0.026 0.992
O1 C6 #12 O6 6 1 6 0 111.133 111.368 -0.235 0.001 1.156
O1 C6 #12 H6 6 1 5 0 108.406 108.577 -0.171 0.001 0.781
C5 C6 #12 O6 1 1 6 0 110.526 108.133 2.393 0.122 0.992
C5 C6 #12 H6 1 1 5 0 108.243 110.549 -2.306 0.075 0.636
O6 C6 #12 H6 6 1 5 0 109.232 108.577 0.655 0.007 0.781
C6 O6 #13 C61 1 6 1 0 111.674 106.926 4.748 0.572 1.197
O6 C61 #14 H611 6 1 5 0 110.492 108.577 1.915 0.062 0.781
O6 C61 #14 H612 6 1 5 0 110.876 108.577 2.299 0.089 0.781
O6 C61 #14 H613 6 1 5 0 108.217 108.577 -0.360 0.002 0.781
H611 C61 #14 H612 5 1 5 0 110.212 108.836 1.376 0.021 0.516
H611 C61 #14 H613 5 1 5 0 108.450 108.836 -0.386 0.002 0.516
H612 C61 #14 H613 5 1 5 0 108.515 108.836 -0.321 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 11.0917
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C6 1 6 1 0 112.392 5.466 0.012 0.050 0.309
C6 O1 #1 C2 1 6 1 0 112.392 5.466 0.011 0.048 0.309
O1 C2 #2 C3 6 1 1 0 113.425 5.292 0.012 0.065 0.417
C3 C2 #2 O1 1 1 6 0 113.425 5.292 0.015 0.034 0.173
O1 C2 #2 H21 6 1 5 0 106.702 -1.875 0.012 -0.024 0.436
H21 C2 #2 O1 5 1 6 0 106.702 -1.875 0.002 0.000 0.013
O1 C2 #2 H22 6 1 5 0 108.760 0.183 0.012 0.002 0.436
H22 C2 #2 O1 5 1 6 0 108.760 0.183 0.003 0.000 0.013
C3 C2 #2 H21 1 1 5 0 109.988 -0.561 0.015 -0.005 0.227
H21 C2 #2 C3 5 1 1 0 109.988 -0.561 0.002 0.000 0.070
C3 C2 #2 H22 1 1 5 0 110.445 -0.104 0.015 -0.001 0.227
H22 C2 #2 C3 5 1 1 0 110.445 -0.104 0.003 0.000 0.070
H21 C2 #2 H22 5 1 5 0 107.277 -1.559 0.002 -0.001 0.115
H22 C2 #2 H21 5 1 5 0 107.277 -1.559 0.003 -0.001 0.115
C2 C3 #3 O3 1 1 6 0 111.199 3.066 0.015 0.020 0.173
O3 C3 #3 C2 6 1 1 0 111.199 3.066 0.011 0.035 0.417
C2 C3 #3 C4 1 1 1 0 115.227 5.619 0.015 0.043 0.206
C4 C3 #3 C2 1 1 1 0 115.227 5.619 0.003 0.007 0.206
C2 C3 #3 H3 1 1 5 0 109.412 -1.137 0.015 -0.010 0.227
H3 C3 #3 C2 5 1 1 0 109.412 -1.137 0.004 -0.001 0.070
O3 C3 #3 C4 6 1 1 0 102.515 -5.618 0.011 -0.064 0.417
C4 C3 #3 O3 1 1 6 0 102.515 -5.618 0.003 -0.006 0.173
O3 C3 #3 H3 6 1 5 0 106.374 -2.203 0.011 -0.026 0.436
H3 C3 #3 O3 5 1 6 0 106.374 -2.203 0.004 0.000 0.013
C4 C3 #3 H3 1 1 5 0 111.613 1.064 0.003 0.002 0.227
H3 C3 #3 C4 5 1 1 0 111.613 1.064 0.004 0.001 0.070
C3 O3 #4 C34 1 6 3 0 105.099 -2.956 0.011 0.012 -0.153
C34 O3 #4 C3 3 6 1 0 105.099 -2.956 0.000 0.000 0.252
O3 C34 #5 S1 6 3 16 0 123.576 7.259 0.000 0.000 0.300
S1 C34 #5 O3 16 3 6 0 123.576 7.259 -0.027 -0.250 0.500
O3 C34 #5 O4 6 3 6 0 113.073 3.979 0.000 0.000 0.300
O4 C34 #5 O3 6 3 6 0 113.073 3.979 0.001 0.003 0.300
S1 C34 #5 O4 16 3 6 0 123.345 7.028 -0.027 -0.242 0.500
O4 C34 #5 S1 6 3 16 0 123.345 7.028 0.001 0.005 0.300
C3 C4 #7 O4 1 1 6 0 101.420 -6.713 0.003 -0.007 0.173
O4 C4 #7 C3 6 1 1 0 101.420 -6.713 0.016 -0.114 0.417
C3 C4 #7 C5 1 1 1 0 113.504 3.896 0.003 0.005 0.206
C5 C4 #7 C3 1 1 1 0 113.504 3.896 0.030 0.061 0.206
C3 C4 #7 H4 1 1 5 0 111.705 1.156 0.003 0.002 0.227
H4 C4 #7 C3 5 1 1 0 111.705 1.156 0.002 0.001 0.070
O4 C4 #7 C5 6 1 1 0 110.150 2.017 0.016 0.034 0.417
C5 C4 #7 O4 1 1 6 0 110.150 2.017 0.030 0.026 0.173
O4 C4 #7 H4 6 1 5 0 108.780 0.203 0.016 0.004 0.436
H4 C4 #7 O4 5 1 6 0 108.780 0.203 0.002 0.000 0.013
C5 C4 #7 H4 1 1 5 0 110.822 0.273 0.030 0.005 0.227
H4 C4 #7 C5 5 1 1 0 110.822 0.273 0.002 0.000 0.070
C34 O4 #8 C4 3 6 1 0 105.721 -2.334 0.001 -0.002 0.252
C4 O4 #8 C34 1 6 3 0 105.721 -2.334 0.016 0.014 -0.153
C4 C5 #9 O5 1 1 6 0 112.751 4.618 0.030 0.061 0.173
O5 C5 #9 C4 6 1 1 0 112.751 4.618 0.022 0.107 0.417
C4 C5 #9 C6 1 1 1 0 108.859 -0.749 0.030 -0.012 0.206
C6 C5 #9 C4 1 1 1 0 108.859 -0.749 0.033 -0.013 0.206
C4 C5 #9 H5 1 1 5 0 110.091 -0.458 0.030 -0.008 0.227
H5 C5 #9 C4 5 1 1 0 110.091 -0.458 0.005 0.000 0.070
O5 C5 #9 C6 6 1 1 0 108.869 0.736 0.022 0.017 0.417
C6 C5 #9 O5 1 1 6 0 108.869 0.736 0.033 0.011 0.173
O5 C5 #9 H5 6 1 5 0 107.995 -0.582 0.022 -0.014 0.436
H5 C5 #9 O5 5 1 6 0 107.995 -0.582 0.005 0.000 0.013
C6 C5 #9 H5 1 1 5 0 108.169 -2.380 0.033 -0.045 0.227
H5 C5 #9 C6 5 1 1 0 108.169 -2.380 0.005 -0.002 0.070
C5 O5 #10 C51 1 6 1 0 114.172 7.246 0.022 0.124 0.309
C51 O5 #10 C5 1 6 1 0 114.172 7.246 0.003 0.017 0.309
O5 C51 #11 H511 6 1 5 0 110.584 2.007 0.003 0.007 0.436
H511 C51 #11 O5 5 1 6 0 110.584 2.007 0.000 0.000 0.013
O5 C51 #11 H512 6 1 5 0 111.221 2.644 0.003 0.009 0.436
H512 C51 #11 O5 5 1 6 0 111.221 2.644 0.001 0.000 0.013
O5 C51 #11 H513 6 1 5 0 108.015 -0.562 0.003 -0.002 0.436
H513 C51 #11 O5 5 1 6 0 108.015 -0.562 0.001 0.000 0.013
H511 C51 #11 H512 5 1 5 0 110.686 1.850 0.000 0.000 0.115
H512 C51 #11 H511 5 1 5 0 110.686 1.850 0.001 0.001 0.115
H511 C51 #11 H513 5 1 5 0 107.781 -1.055 0.000 0.000 0.115
H513 C51 #11 H511 5 1 5 0 107.781 -1.055 0.001 0.000 0.115
H512 C51 #11 H513 5 1 5 0 108.428 -0.408 0.001 0.000 0.115
H513 C51 #11 H512 5 1 5 0 108.428 -0.408 0.001 0.000 0.115
O1 C6 #12 C5 6 1 1 0 109.229 1.096 0.011 0.013 0.417
C5 C6 #12 O1 1 1 6 0 109.229 1.096 0.033 0.016 0.173
O1 C6 #12 O6 6 1 6 0 111.133 -0.235 0.011 -0.002 0.320
O6 C6 #12 O1 6 1 6 0 111.133 -0.235 0.014 -0.003 0.320
O1 C6 #12 H6 6 1 5 0 108.406 -0.171 0.011 -0.002 0.436
H6 C6 #12 O1 5 1 6 0 108.406 -0.171 0.004 0.000 0.013
C5 C6 #12 O6 1 1 6 0 110.526 2.393 0.033 0.035 0.173
O6 C6 #12 C5 6 1 1 0 110.526 2.393 0.014 0.034 0.417
C5 C6 #12 H6 1 1 5 0 108.243 -2.306 0.033 -0.044 0.227
H6 C6 #12 C5 5 1 1 0 108.243 -2.306 0.004 -0.002 0.070
O6 C6 #12 H6 6 1 5 0 109.232 0.655 0.014 0.010 0.436
H6 C6 #12 O6 5 1 6 0 109.232 0.655 0.004 0.000 0.013
C6 O6 #13 C61 1 6 1 0 111.674 4.748 0.014 0.050 0.309
C61 O6 #13 C6 1 6 1 0 111.674 4.748 0.004 0.014 0.309
O6 C61 #14 H611 6 1 5 0 110.492 1.915 0.004 0.008 0.436
H611 C61 #14 O6 5 1 6 0 110.492 1.915 0.001 0.000 0.013
O6 C61 #14 H612 6 1 5 0 110.876 2.299 0.004 0.010 0.436
H612 C61 #14 O6 5 1 6 0 110.876 2.299 0.001 0.000 0.013
O6 C61 #14 H613 6 1 5 0 108.217 -0.360 0.004 -0.002 0.436
H613 C61 #14 O6 5 1 6 0 108.217 -0.360 0.000 0.000 0.013
H611 C61 #14 H612 5 1 5 0 110.212 1.376 0.001 0.000 0.115
H612 C61 #14 H611 5 1 5 0 110.212 1.376 0.001 0.000 0.115
H611 C61 #14 H613 5 1 5 0 108.450 -0.386 0.001 0.000 0.115
H613 C61 #14 H611 5 1 5 0 108.450 -0.386 0.000 0.000 0.115
H612 C61 #14 H613 5 1 5 0 108.515 -0.321 0.001 0.000 0.115
H613 C61 #14 H612 5 1 5 0 108.515 -0.321 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1171
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 C34 S1 O4 #8 6 3 16 6 0.779 0.002 0.130
O3 C34 O4 S1 #6 6 3 6 16 -0.706 0.001 0.130
S1 C34 O4 O3 #4 16 3 6 6 0.777 0.002 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #2 C3 #3 O3 6 1 1 6 0 76.102 1.730 0.408 1.397 0.961
O1 C2 #2 C3 #3 C4 6 1 1 1 0 -39.980 0.237 -0.688 1.757 0.477
O1 C2 #2 C3 #3 H3 6 1 1 5 0 -166.687 0.081 -0.654 1.072 0.279
O1 C6 #12 C5 #9 C4 6 1 1 1 0 60.839 0.828 -0.688 1.757 0.477
O1 C6 #12 C5 #9 O5 6 1 1 6 0 -175.889 0.019 0.408 1.397 0.961
O1 C6 #12 C5 #9 H5 6 1 1 5 0 -58.775 0.288 -0.654 1.072 0.279
O1 C6 #12 O6 #13 C61 6 1 6 1 0 76.221 -0.405 0.229 -0.710 0.722
C2 O1 #1 C6 #12 C5 1 6 1 1 0 -66.419 0.179 -0.681 0.755 0.755
C2 O1 #1 C6 #12 O6 1 6 1 6 0 55.785 -0.298 0.229 -0.710 0.722
C2 O1 #1 C6 #12 H6 1 6 1 5 0 175.839 0.009 0.571 0.319 0.570
C2 C3 #3 O3 #4 C34 1 1 6 3 0 -152.335 0.109 -0.547 0.000 0.320
C2 C3 #3 C4 #7 O4 1 1 1 6 0 155.367 0.446 -0.688 1.757 0.477
C2 C3 #3 C4 #7 C5 1 1 1 1 0 37.263 0.447 0.103 0.681 0.332
C2 C3 #3 C4 #7 H4 1 1 1 5 0 -88.917 -0.180 0.639 -0.630 0.264
C3 C2 #2 O1 #1 C6 1 1 6 1 0 55.099 -0.015 -0.681 0.755 0.755
C3 O3 #4 C34 #5 S1 1 6 3 16 0 -168.652 0.213 0.000 5.500 0.000
C3 O3 #4 C34 #5 O4 1 6 3 6 5 12.195 0.161 0.000 3.600 0.000
C3 C4 #7 O4 #8 C34 1 1 6 3 5 -27.696 0.181 0.000 -0.200 0.400
C3 C4 #7 C5 #9 O5 1 1 1 6 0 -167.667 0.120 -0.688 1.757 0.477
C3 C4 #7 C5 #9 C6 1 1 1 1 0 -46.748 0.486 0.103 0.681 0.332
C3 C4 #7 C5 #9 H5 1 1 1 5 0 71.664 -0.124 0.639 -0.630 0.264
O3 C3 #3 C2 #2 H21 6 1 1 5 0 -43.296 -0.011 -0.654 1.072 0.279
O3 C3 #3 C2 #2 H22 6 1 1 5 0 -161.516 0.151 -0.654 1.072 0.279
O3 C3 #3 C4 #7 O4 6 1 1 6 5 34.434 0.582 0.313 -1.035 1.631
O3 C3 #3 C4 #7 C5 6 1 1 1 0 -83.670 1.515 -0.688 1.757 0.477
O3 C3 #3 C4 #7 H4 6 1 1 5 0 150.150 0.361 -0.654 1.072 0.279
O3 C34 #5 O4 #8 C4 6 3 6 1 5 10.945 0.130 0.000 3.600 0.000
C34 O3 #4 C3 #3 C4 3 6 1 1 5 -28.669 0.168 0.000 -0.200 0.400
C34 O3 #4 C3 #3 H3 3 6 1 5 0 88.619 0.152 0.572 0.000 -0.304
C34 O4 #8 C4 #7 C5 3 6 1 1 0 92.802 -0.077 -0.547 0.000 0.320
C34 O4 #8 C4 #7 H4 3 6 1 5 0 -145.549 -0.137 0.572 0.000 -0.304
S1 C34 #5 O4 #8 C4 16 3 6 1 0 -168.210 0.230 0.000 5.500 0.000
C4 C3 #3 C2 #2 H21 1 1 1 5 0 -159.378 0.012 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H22 1 1 1 5 0 82.403 -0.176 0.639 -0.630 0.264
C4 C5 #9 O5 #10 C51 1 1 6 1 0 -69.257 0.243 -0.681 0.755 0.755
C4 C5 #9 C6 #12 O6 1 1 1 6 0 -61.729 0.857 -0.688 1.757 0.477
C4 C5 #9 C6 #12 H6 1 1 1 5 0 178.683 0.000 0.639 -0.630 0.264
O4 C4 #7 C3 #3 H3 6 1 1 5 0 -79.053 0.708 -0.654 1.072 0.279
O4 C4 #7 C5 #9 O5 6 1 1 6 0 79.406 1.819 0.408 1.397 0.961
O4 C4 #7 C5 #9 C6 6 1 1 1 0 -159.675 0.313 -0.688 1.757 0.477
O4 C4 #7 C5 #9 H5 6 1 1 5 0 -41.264 -0.045 -0.654 1.072 0.279
C5 C4 #7 C3 #3 H3 1 1 1 5 0 162.843 0.009 0.639 -0.630 0.264
C5 O5 #10 C51 #11 H511 1 6 1 5 0 74.778 0.739 0.571 0.319 0.570
C5 O5 #10 C51 #11 H512 1 6 1 5 0 -48.630 0.703 0.571 0.319 0.570
C5 O5 #10 C51 #11 H513 1 6 1 5 0 -167.503 0.081 0.571 0.319 0.570
C5 C6 #12 O6 #13 C61 1 1 6 1 0 -162.330 0.204 -0.681 0.755 0.755
O5 C5 #9 C4 #7 H4 6 1 1 5 0 -41.021 -0.049 -0.654 1.072 0.279
O5 C5 #9 C6 #12 O6 6 1 1 6 0 61.543 1.383 0.408 1.397 0.961
O5 C5 #9 C6 #12 H6 6 1 1 5 0 -58.045 0.272 -0.654 1.072 0.279
C51 O5 #10 C5 #9 C6 1 6 1 1 0 169.829 0.070 -0.681 0.755 0.755
C51 O5 #10 C5 #9 H5 1 6 1 5 0 52.604 0.681 0.571 0.319 0.570
C6 O1 #1 C2 #2 H21 1 6 1 5 0 176.359 0.007 0.571 0.319 0.570
C6 O1 #1 C2 #2 H22 1 6 1 5 0 -68.213 0.692 0.571 0.319 0.570
C6 C5 #9 C4 #7 H4 1 1 1 5 0 79.898 -0.170 0.639 -0.630 0.264
C6 O6 #13 C61 #14 H611 1 6 1 5 0 63.023 0.672 0.571 0.319 0.570
C6 O6 #13 C61 #14 H612 1 6 1 5 0 -59.475 0.667 0.571 0.319 0.570
C6 O6 #13 C61 #14 H613 1 6 1 5 0 -178.377 0.001 0.571 0.319 0.570
O6 C6 #12 C5 #9 H5 6 1 1 5 0 178.657 0.001 -0.654 1.072 0.279
C61 O6 #13 C6 #12 H6 1 6 1 5 0 -43.341 0.745 0.571 0.319 0.570
H21 C2 #2 C3 #3 H3 5 1 1 5 0 73.915 -1.058 0.284 -1.386 0.314
H22 C2 #2 C3 #3 H3 5 1 1 5 0 -44.305 -0.382 0.284 -1.386 0.314
H3 C3 #3 C4 #7 H4 5 1 1 5 0 36.663 -0.135 0.284 -1.386 0.314
H4 C4 #7 C5 #9 H5 5 1 1 5 0 -161.691 -0.063 0.284 -1.386 0.314
H5 C5 #9 C6 #12 H6 5 1 1 5 0 59.070 -0.805 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 15.5730
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
19.173 15.003 41.852 -26.849 -0.231 4.401
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #4 O1 #1 3.075 0.065 0.459 -0.394 19.189 3.558 0.076
C34 #5 O1 #1 3.983 -0.062 0.036 -0.098 -31.355 3.799 0.067
C34 #5 C2 #2 3.530 -0.003 0.284 -0.287 13.247 3.961 0.068
S1 #6 C2 #2 5.032 -0.075 0.019 -0.094 -6.953 4.372 0.118
S1 #6 C3 #3 3.793 0.086 0.681 -0.596 -6.895 4.372 0.118
C4 #7 O1 #1 2.885 0.808 1.578 -0.771 -13.307 3.771 0.068
C4 #7 S1 #6 3.804 0.074 0.659 -0.585 -6.876 4.372 0.118
O4 #8 O1 #1 4.021 -0.053 0.015 -0.068 19.642 3.558 0.076
O4 #8 C2 #2 3.656 -0.066 0.101 -0.166 -8.091 3.771 0.068
C5 #9 C2 #2 2.913 1.261 2.216 -0.954 6.590 3.938 0.068
C5 #9 O3 #4 3.070 0.293 0.810 -0.517 -9.611 3.771 0.068
C5 #9 C34 #5 3.067 0.676 1.387 -0.711 15.211 3.961 0.068
C5 #9 S1 #6 4.452 -0.116 0.094 -0.210 -7.849 4.372 0.118
O5 #10 O1 #1 3.672 -0.073 0.051 -0.124 20.982 3.558 0.076
O5 #10 C2 #2 4.232 -0.049 0.015 -0.064 -12.159 3.771 0.068
O5 #10 C3 #3 3.815 -0.067 0.058 -0.126 -10.104 3.771 0.068
O5 #10 C34 #5 4.067 -0.058 0.028 -0.086 -30.712 3.799 0.067
O5 #10 O4 #8 3.102 0.042 0.415 -0.373 19.026 3.558 0.076
C51 #11 C3 #3 4.478 -0.046 0.013 -0.058 5.750 3.938 0.068
C51 #11 C34 #5 4.024 -0.067 0.055 -0.122 15.521 3.961 0.068
C51 #11 S1 #6 4.885 -0.086 0.028 -0.114 -7.159 4.372 0.118
C51 #11 C4 #7 3.039 0.710 1.436 -0.726 6.320 3.938 0.068
C51 #11 O4 #8 2.991 0.465 1.075 -0.610 -13.145 3.771 0.068
C6 #12 C3 #3 2.871 1.509 2.556 -1.047 13.371 3.938 0.068
C6 #12 O3 #4 3.661 -0.066 0.099 -0.165 -21.548 3.771 0.068
C6 #12 C34 #5 4.152 -0.063 0.037 -0.100 30.092 3.961 0.068
C6 #12 O4 #8 3.745 -0.068 0.074 -0.142 -15.802 3.771 0.068
C6 #12 C51 #11 3.726 -0.058 0.136 -0.195 10.342 3.938 0.068
O6 #13 C2 #2 2.783 1.299 2.268 -0.969 -13.784 3.771 0.068
O6 #13 C3 #3 3.324 0.015 0.324 -0.309 -15.431 3.771 0.068
O6 #13 C4 #7 2.919 0.681 1.395 -0.714 -13.153 3.771 0.068
O6 #13 O5 #10 2.865 0.405 1.027 -0.623 26.794 3.558 0.076
O6 #13 C51 #11 4.239 -0.048 0.015 -0.063 -12.140 3.771 0.068
C61 #14 O1 #1 2.966 0.535 1.180 -0.645 -12.950 3.771 0.068
C61 #14 C2 #2 3.573 -0.027 0.228 -0.255 7.185 3.938 0.068
C61 #14 C3 #3 4.497 -0.045 0.012 -0.057 5.725 3.938 0.068
C61 #14 C4 #7 4.309 -0.054 0.021 -0.075 5.973 3.938 0.068
C61 #14 C5 #9 3.701 -0.055 0.148 -0.203 5.205 3.938 0.068
C61 #14 O5 #10 4.022 -0.060 0.029 -0.089 -12.786 3.771 0.068
H21 #15 O3 #4 2.582 0.338 0.702 -0.364 0.000 3.325 0.035
H21 #15 C34 #5 3.884 -0.024 0.012 -0.035 0.000 3.633 0.027
H21 #15 C4 #7 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H21 #15 C5 #9 3.840 -0.025 0.012 -0.037 0.000 3.599 0.028
H21 #15 C6 #12 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H22 #16 O3 #4 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035
H22 #16 C4 #7 3.008 0.069 0.249 -0.180 0.000 3.599 0.028
H22 #16 C5 #9 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028
H22 #16 C6 #12 2.687 0.464 0.837 -0.372 0.000 3.599 0.028
H22 #16 O6 #13 2.501 0.529 0.976 -0.446 0.000 3.325 0.035
H22 #16 C61 #14 3.107 0.025 0.171 -0.146 0.000 3.599 0.028
H3 #17 O1 #1 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035
H3 #17 C34 #5 2.670 0.555 0.958 -0.403 0.000 3.633 0.027
H3 #17 S1 #6 4.121 -0.038 0.043 -0.081 0.000 4.159 0.038
H3 #17 O4 #8 2.703 0.157 0.427 -0.271 0.000 3.325 0.035
H3 #17 C5 #9 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028
H3 #17 C6 #12 3.790 -0.026 0.014 -0.040 0.000 3.599 0.028
H3 #17 H21 #15 2.580 0.015 0.122 -0.108 0.000 2.970 0.022
H3 #17 H22 #16 2.400 0.107 0.279 -0.172 0.000 2.970 0.022
H4 #18 O1 #1 3.515 -0.032 0.017 -0.049 0.000 3.325 0.035
H4 #18 C2 #2 3.075 0.037 0.193 -0.156 0.000 3.599 0.028
H4 #18 O3 #4 3.224 -0.034 0.052 -0.086 0.000 3.325 0.035
H4 #18 C34 #5 3.107 0.035 0.187 -0.152 0.000 3.633 0.027
H4 #18 O5 #10 2.633 0.249 0.569 -0.321 0.000 3.325 0.035
H4 #18 C51 #11 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H4 #18 C6 #12 2.922 0.128 0.345 -0.217 0.000 3.599 0.028
H4 #18 O6 #13 2.796 0.074 0.292 -0.218 0.000 3.325 0.035
H4 #18 H22 #16 3.145 -0.019 0.010 -0.030 0.000 2.970 0.022
H4 #18 H3 #17 2.407 0.102 0.271 -0.169 0.000 2.970 0.022
H5 #19 O1 #1 2.645 0.231 0.543 -0.312 0.000 3.325 0.035
H5 #19 C2 #2 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H5 #19 C3 #3 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H5 #19 O3 #4 2.897 0.020 0.193 -0.173 0.000 3.325 0.035
H5 #19 C34 #5 2.816 0.271 0.558 -0.287 0.000 3.633 0.027
H5 #19 S1 #6 3.935 -0.033 0.076 -0.109 0.000 4.159 0.038
H5 #19 O4 #8 2.568 0.366 0.743 -0.377 0.000 3.325 0.035
H5 #19 C51 #11 2.589 0.731 1.203 -0.472 0.000 3.599 0.028
H5 #19 O6 #13 3.373 -0.035 0.029 -0.064 0.000 3.325 0.035
H5 #19 H4 #18 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H511 #20 C34 #5 3.740 -0.026 0.019 -0.045 0.000 3.633 0.027
H511 #20 S1 #6 4.578 -0.030 0.011 -0.040 0.000 4.159 0.038
H511 #20 C4 #7 2.843 0.205 0.464 -0.259 0.000 3.599 0.028
H511 #20 O4 #8 2.528 0.457 0.874 -0.417 0.000 3.325 0.035
H511 #20 C5 #9 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H511 #20 H4 #18 2.831 -0.019 0.040 -0.059 0.000 2.970 0.022
H511 #20 H5 #19 3.119 -0.020 0.011 -0.031 0.000 2.970 0.022
H512 #21 C34 #5 3.741 -0.026 0.019 -0.045 0.000 3.633 0.027
H512 #21 S1 #6 4.334 -0.036 0.022 -0.058 0.000 4.159 0.038
H512 #21 C4 #7 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028
H512 #21 O4 #8 3.016 -0.014 0.119 -0.133 0.000 3.325 0.035
H512 #21 C5 #9 2.605 0.679 1.133 -0.454 0.000 3.599 0.028
H512 #21 H5 #19 2.310 0.202 0.422 -0.220 0.000 2.970 0.022
H513 #22 C5 #9 3.316 -0.017 0.079 -0.096 0.000 3.599 0.028
H6 #23 C2 #2 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028
H6 #23 C3 #3 3.895 -0.023 0.010 -0.033 0.000 3.599 0.028
H6 #23 C4 #7 3.451 -0.026 0.048 -0.074 0.000 3.599 0.028
H6 #23 O5 #10 2.639 0.240 0.556 -0.316 0.000 3.325 0.035
H6 #23 C61 #14 2.490 1.123 1.727 -0.605 0.000 3.599 0.028
H6 #23 H5 #19 2.453 0.069 0.219 -0.149 0.000 2.970 0.022
H611 #24 O1 #1 3.461 -0.033 0.021 -0.054 0.000 3.325 0.035
H611 #24 C6 #12 2.651 0.549 0.955 -0.406 0.000 3.599 0.028
H611 #24 H6 #23 2.314 0.197 0.415 -0.218 0.000 2.970 0.022
H612 #25 O1 #1 2.674 0.191 0.481 -0.290 0.000 3.325 0.035
H612 #25 C2 #2 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028
H612 #25 C6 #12 2.629 0.610 1.038 -0.428 0.000 3.599 0.028
H612 #25 H22 #16 2.795 -0.018 0.046 -0.064 0.000 2.970 0.022
H612 #25 H6 #23 2.777 -0.017 0.050 -0.067 0.000 2.970 0.022
H613 #26 C6 #12 3.296 -0.015 0.084 -0.100 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,3-BIS(METHYL-NITRAMINO-METHYL)-OXETANE 981051411
New Structure Name/Conformational Index: DUMPAC
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R
C5 #5 CR C6 #6 CR N7 #7 NR C8 #8 CR
N9 #9 NO2 O10 #10 O2N O11 #11 O2N N12 #12 NR
C13 #13 CR N14 #14 NO2 O15 #15 O2N O16 #16 O2N
H21 #17 HC H22 #18 HC H41 #19 HC H42 #20 HC
H51 #21 HC H52 #22 HC H61 #23 HC H62 #24 HC
H81 #25 HC H82 #26 HC H83 #27 HC H131 #28 HC
H132 #29 HC H133 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C2 #2 20 C3 #3 20 C4 #4 20
C5 #5 1 C6 #6 1 N7 #7 8 C8 #8 1
N9 #9 45 O10 #10 32 O11 #11 32 N12 #12 8
C13 #13 1 N14 #14 45 O15 #15 32 O16 #16 32
H21 #17 5 H22 #18 5 H41 #19 5 H42 #20 5
H51 #21 5 H52 #22 5 H61 #23 5 H62 #24 5
H81 #25 5 H82 #26 5 H83 #27 5 H131 #28 5
H132 #29 5 H133 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
N9 #9 0.000 O10 #10 0.000 O11 #11 0.000 N12 #12 0.000
C13 #13 0.000 N14 #14 0.000 O15 #15 0.000 O16 #16 0.000
H21 #17 0.000 H22 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H81 #25 0.000 H82 #26 0.000 H83 #27 0.000 H131 #28 0.000
H132 #29 0.000 H133 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.516 C2 #2 0.258 C3 #3 0.000 C4 #4 0.258
C5 #5 0.270 C6 #6 0.270 N7 #7 -0.533 C8 #8 0.270
N9 #9 1.033 O10 #10 -0.520 O11 #11 -0.520 N12 #12 -0.533
C13 #13 0.270 N14 #14 1.033 O15 #15 -0.520 O16 #16 -0.520
H21 #17 0.000 H22 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H81 #25 0.000 H82 #26 0.000 H83 #27 0.000 H131 #28 0.000
H132 #29 0.000 H133 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -47.19368
Bond Stretching 2.80389
Angle Bending 9.98130
Out-of-Plane Bending 0.04040
Stretch-Bend 0.47735
Bond Torsion
Rotatable Bonds 12.45362
Ring Bonds 3.56875
Total Torsion 16.02237
Nonbonded
vdW Repulsion 69.00031
vdW Attraction -38.28429
Net vdW 30.71602
Electrostatic -107.23501
RMS gradient = 2.89E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #2 6 20 0 1.451 1.433 0.018 0.131 5.623
O1 #1 C4 #4 6 20 0 1.454 1.433 0.021 0.167 5.623
C2 #2 C3 #3 20 20 0 1.555 1.526 0.029 0.214 3.663
C2 #2 H21 #17 20 5 0 1.094 1.093 0.001 0.000 4.852
C2 #2 H22 #18 20 5 0 1.094 1.093 0.001 0.001 4.852
C3 #3 C4 #4 20 20 0 1.553 1.526 0.027 0.188 3.663
C3 #3 C5 #5 20 1 0 1.539 1.504 0.035 0.378 4.650
C3 #3 C6 #6 20 1 0 1.553 1.504 0.049 0.732 4.650
C4 #4 H41 #19 20 5 0 1.092 1.093 -0.001 0.000 4.852
C4 #4 H42 #20 20 5 0 1.094 1.093 0.001 0.000 4.852
C5 #5 N7 #7 1 8 0 1.472 1.451 0.021 0.151 5.084
C5 #5 H51 #21 1 5 0 1.099 1.093 0.006 0.012 4.766
C5 #5 H52 #22 1 5 0 1.097 1.093 0.004 0.006 4.766
C6 #6 N12 #12 1 8 0 1.482 1.451 0.031 0.325 5.084
C6 #6 H61 #23 1 5 0 1.100 1.093 0.007 0.015 4.766
C6 #6 H62 #24 1 5 0 1.100 1.093 0.007 0.015 4.766
N7 #7 C8 #8 8 1 0 1.461 1.451 0.010 0.032 5.084
N7 #7 N9 #9 8 45 0 1.381 1.358 0.023 0.159 4.267
C8 #8 H81 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #8 H82 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #8 H83 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
N9 #9 O10 #10 45 32 0 1.234 1.233 0.001 0.001 9.420
N9 #9 O11 #11 45 32 0 1.233 1.233 0.000 0.000 9.420
N12 #12 C13 #13 8 1 0 1.468 1.451 0.017 0.099 5.084
N12 #12 N14 #14 8 45 0 1.381 1.358 0.023 0.150 4.267
C13 #13 H131 #28 1 5 0 1.097 1.093 0.004 0.005 4.766
C13 #13 H132 #29 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #13 H133 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
N14 #14 O15 #15 45 32 0 1.232 1.233 -0.001 0.001 9.420
N14 #14 O16 #16 45 32 0 1.233 1.233 0.000 0.000 9.420
TOTAL BOND STRAIN ENERGY = 2.8039
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C4 20 6 20 4 89.863 89.100 0.763 0.017 1.339
O1 C2 #2 C3 6 20 20 4 90.672 93.413 -2.741 0.240 1.433
O1 C2 #2 H21 6 20 5 0 109.988 111.352 -1.364 0.034 0.818
O1 C2 #2 H22 6 20 5 0 111.721 111.352 0.369 0.002 0.818
C3 C2 #2 H21 20 20 5 0 118.050 113.940 4.110 0.203 0.564
C3 C2 #2 H22 20 20 5 0 116.547 113.940 2.607 0.083 0.564
H21 C2 #2 H22 5 20 5 0 108.556 109.107 -0.551 0.003 0.439
C2 C3 #3 C4 20 20 20 4 82.597 90.294 -7.697 1.573 1.149
C2 C3 #3 C5 20 20 1 0 115.754 113.313 2.441 0.064 0.502
C2 C3 #3 C6 20 20 1 0 108.751 113.313 -4.562 0.236 0.502
C4 C3 #3 C5 20 20 1 0 120.068 113.313 6.755 0.478 0.502
C4 C3 #3 C6 20 20 1 0 113.503 113.313 0.190 0.000 0.502
C5 C3 #3 C6 1 20 1 0 112.483 113.131 -0.648 0.009 0.943
O1 C4 #4 C3 6 20 20 4 90.659 93.413 -2.754 0.243 1.433
O1 C4 #4 H41 6 20 5 0 110.626 111.352 -0.726 0.009 0.818
O1 C4 #4 H42 6 20 5 0 110.559 111.352 -0.793 0.011 0.818
C3 C4 #4 H41 20 20 5 0 117.233 113.940 3.293 0.131 0.564
C3 C4 #4 H42 20 20 5 0 117.301 113.940 3.361 0.136 0.564
H41 C4 #4 H42 5 20 5 0 108.984 109.107 -0.123 0.000 0.439
C3 C5 #5 N7 20 1 8 0 113.748 109.353 4.395 0.458 1.116
C3 C5 #5 H51 20 1 5 0 108.768 111.000 -2.232 0.078 0.706
C3 C5 #5 H52 20 1 5 0 109.650 111.000 -1.350 0.028 0.706
N7 C5 #5 H51 8 1 5 0 111.956 110.297 1.659 0.039 0.653
N7 C5 #5 H52 8 1 5 0 108.881 110.297 -1.416 0.029 0.653
H51 C5 #5 H52 5 1 5 0 103.317 108.836 -5.519 0.358 0.516
C3 C6 #6 N12 20 1 8 0 115.730 109.353 6.377 0.951 1.116
C3 C6 #6 H61 20 1 5 0 110.970 111.000 -0.030 0.000 0.706
C3 C6 #6 H62 20 1 5 0 106.022 111.000 -4.978 0.397 0.706
N12 C6 #6 H61 8 1 5 0 110.173 110.297 -0.124 0.000 0.653
N12 C6 #6 H62 8 1 5 0 107.598 110.297 -2.699 0.106 0.653
H61 C6 #6 H62 5 1 5 0 105.722 108.836 -3.114 0.112 0.516
C5 N7 #7 C8 1 8 1 0 112.533 107.018 5.515 0.699 1.090
C5 N7 #7 N9 1 8 45 0 115.990 110.149 5.841 0.908 1.266
C8 N7 #7 N9 1 8 45 0 115.795 110.149 5.646 0.850 1.266
N7 C8 #8 H81 8 1 5 0 111.785 110.297 1.488 0.031 0.653
N7 C8 #8 H82 8 1 5 0 110.948 110.297 0.651 0.006 0.653
N7 C8 #8 H83 8 1 5 0 111.544 110.297 1.247 0.022 0.653
H81 C8 #8 H82 5 1 5 0 107.857 108.836 -0.979 0.011 0.516
H81 C8 #8 H83 5 1 5 0 108.733 108.836 -0.103 0.000 0.516
H82 C8 #8 H83 5 1 5 0 105.719 108.836 -3.117 0.112 0.516
N7 N9 #9 O10 8 45 32 0 116.174 115.695 0.479 0.008 1.515
N7 N9 #9 O11 8 45 32 0 117.197 115.695 1.502 0.074 1.515
O10 N9 #9 O11 32 45 32 0 126.600 128.036 -1.436 0.067 1.467
C6 N12 #12 C13 1 8 1 0 109.438 107.018 2.420 0.138 1.090
C6 N12 #12 N14 1 8 45 0 113.549 110.149 3.400 0.313 1.266
C13 N12 #12 N14 1 8 45 0 113.591 110.149 3.442 0.321 1.266
N12 C13 #13 H131 8 1 5 0 112.641 110.297 2.344 0.077 0.653
N12 C13 #13 H132 8 1 5 0 110.360 110.297 0.063 0.000 0.653
N12 C13 #13 H133 8 1 5 0 111.042 110.297 0.745 0.008 0.653
H131 C13 #13 H132 5 1 5 0 107.987 108.836 -0.849 0.008 0.516
H131 C13 #13 H133 5 1 5 0 108.724 108.836 -0.112 0.000 0.516
H132 C13 #13 H133 5 1 5 0 105.809 108.836 -3.027 0.106 0.516
N12 N14 #14 O15 8 45 32 0 117.833 115.695 2.138 0.150 1.515
N12 N14 #14 O16 8 45 32 0 114.965 115.695 -0.730 0.018 1.515
O15 N14 #14 O16 32 45 32 0 127.189 128.036 -0.847 0.023 1.467
TOTAL ANGLE STRAIN ENERGY = 9.9813
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C4 20 6 20 4 89.863 0.763 0.018 0.026 0.739
C4 O1 #1 C2 20 6 20 4 89.863 0.763 0.021 0.029 0.739
O1 C2 #2 C3 6 20 20 4 90.672 -2.741 0.018 -0.104 0.823
C3 C2 #2 O1 20 20 6 4 90.672 -2.741 0.029 -0.080 0.396
O1 C2 #2 H21 6 20 5 0 109.988 -1.364 0.018 -0.020 0.312
H21 C2 #2 O1 5 20 6 0 109.988 -1.364 0.001 0.000 0.051
O1 C2 #2 H22 6 20 5 0 111.721 0.369 0.018 0.005 0.312
H22 C2 #2 O1 5 20 6 0 111.721 0.369 0.001 0.000 0.051
C3 C2 #2 H21 20 20 5 0 118.050 4.110 0.029 0.024 0.079
H21 C2 #2 C3 5 20 20 0 118.050 4.110 0.001 0.001 0.101
C3 C2 #2 H22 20 20 5 0 116.547 2.607 0.029 0.015 0.079
H22 C2 #2 C3 5 20 20 0 116.547 2.607 0.001 0.001 0.101
H21 C2 #2 H22 5 20 5 0 108.556 -0.551 0.001 0.000 0.182
H22 C2 #2 H21 5 20 5 0 108.556 -0.551 0.001 0.000 0.182
C2 C3 #3 C4 20 20 20 4 82.597 -7.697 0.029 -0.161 0.283
C4 C3 #3 C2 20 20 20 4 82.597 -7.697 0.027 -0.150 0.283
C2 C3 #3 C5 20 20 1 0 115.754 2.441 0.029 0.001 0.004
C5 C3 #3 C2 1 20 20 0 115.754 2.441 0.035 0.038 0.179
C2 C3 #3 C6 20 20 1 0 108.751 -4.562 0.029 -0.001 0.004
C6 C3 #3 C2 1 20 20 0 108.751 -4.562 0.049 -0.101 0.179
C4 C3 #3 C5 20 20 1 0 120.068 6.755 0.027 0.002 0.004
C5 C3 #3 C4 1 20 20 0 120.068 6.755 0.035 0.106 0.179
C4 C3 #3 C6 20 20 1 0 113.503 0.190 0.027 0.000 0.004
C6 C3 #3 C4 1 20 20 0 113.503 0.190 0.049 0.004 0.179
C5 C3 #3 C6 1 20 1 0 112.483 -0.648 0.035 -0.017 0.300
C6 C3 #3 C5 1 20 1 0 112.483 -0.648 0.049 -0.024 0.300
O1 C4 #4 C3 6 20 20 4 90.659 -2.754 0.021 -0.118 0.823
C3 C4 #4 O1 20 20 6 4 90.659 -2.754 0.027 -0.075 0.396
O1 C4 #4 H41 6 20 5 0 110.626 -0.726 0.021 -0.012 0.312
H41 C4 #4 O1 5 20 6 0 110.626 -0.726 -0.001 0.000 0.051
O1 C4 #4 H42 6 20 5 0 110.559 -0.793 0.021 -0.013 0.312
H42 C4 #4 O1 5 20 6 0 110.559 -0.793 0.001 0.000 0.051
C3 C4 #4 H41 20 20 5 0 117.233 3.293 0.027 0.018 0.079
H41 C4 #4 C3 5 20 20 0 117.233 3.293 -0.001 0.000 0.101
C3 C4 #4 H42 20 20 5 0 117.301 3.361 0.027 0.018 0.079
H42 C4 #4 C3 5 20 20 0 117.301 3.361 0.001 0.001 0.101
H41 C4 #4 H42 5 20 5 0 108.984 -0.123 -0.001 0.000 0.182
H42 C4 #4 H41 5 20 5 0 108.984 -0.123 0.001 0.000 0.182
C3 C5 #5 N7 20 1 8 0 113.748 4.395 0.035 0.115 0.300
N7 C5 #5 C3 8 1 20 0 113.748 4.395 0.021 0.069 0.300
C3 C5 #5 H51 20 1 5 0 108.768 -2.232 0.035 -0.064 0.327
H51 C5 #5 C3 5 1 20 0 108.768 -2.232 0.006 -0.002 0.069
C3 C5 #5 H52 20 1 5 0 109.650 -1.350 0.035 -0.039 0.327
H52 C5 #5 C3 5 1 20 0 109.650 -1.350 0.004 -0.001 0.069
N7 C5 #5 H51 8 1 5 0 111.956 1.659 0.021 0.031 0.358
H51 C5 #5 N7 5 1 8 0 111.956 1.659 0.006 0.001 0.027
N7 C5 #5 H52 8 1 5 0 108.881 -1.416 0.021 -0.026 0.358
H52 C5 #5 N7 5 1 8 0 108.881 -1.416 0.004 0.000 0.027
H51 C5 #5 H52 5 1 5 0 103.317 -5.519 0.006 -0.009 0.115
H52 C5 #5 H51 5 1 5 0 103.317 -5.519 0.004 -0.006 0.115
C3 C6 #6 N12 20 1 8 0 115.730 6.377 0.049 0.236 0.300
N12 C6 #6 C3 8 1 20 0 115.730 6.377 0.031 0.148 0.300
C3 C6 #6 H61 20 1 5 0 110.970 -0.030 0.049 -0.001 0.327
H61 C6 #6 C3 5 1 20 0 110.970 -0.030 0.007 0.000 0.069
C3 C6 #6 H62 20 1 5 0 106.022 -4.978 0.049 -0.201 0.327
H62 C6 #6 C3 5 1 20 0 106.022 -4.978 0.007 -0.006 0.069
N12 C6 #6 H61 8 1 5 0 110.173 -0.124 0.031 -0.003 0.358
H61 C6 #6 N12 5 1 8 0 110.173 -0.124 0.007 0.000 0.027
N12 C6 #6 H62 8 1 5 0 107.598 -2.699 0.031 -0.075 0.358
H62 C6 #6 N12 5 1 8 0 107.598 -2.699 0.007 -0.001 0.027
H61 C6 #6 H62 5 1 5 0 105.722 -3.114 0.007 -0.006 0.115
H62 C6 #6 H61 5 1 5 0 105.722 -3.114 0.007 -0.006 0.115
C5 N7 #7 C8 1 8 1 0 112.533 5.515 0.021 0.090 0.312
C8 N7 #7 C5 1 8 1 0 112.533 5.515 0.010 0.041 0.312
C5 N7 #7 N9 1 8 45 0 115.990 5.841 0.021 0.091 0.300
N9 N7 #7 C5 45 8 1 0 115.990 5.841 0.023 0.103 0.300
C8 N7 #7 N9 1 8 45 0 115.795 5.646 0.010 0.040 0.300
N9 N7 #7 C8 45 8 1 0 115.795 5.646 0.023 0.099 0.300
N7 C8 #8 H81 8 1 5 0 111.785 1.488 0.010 0.013 0.358
H81 C8 #8 N7 5 1 8 0 111.785 1.488 0.003 0.000 0.027
N7 C8 #8 H82 8 1 5 0 110.948 0.651 0.010 0.006 0.358
H82 C8 #8 N7 5 1 8 0 110.948 0.651 0.003 0.000 0.027
N7 C8 #8 H83 8 1 5 0 111.544 1.247 0.010 0.011 0.358
H83 C8 #8 N7 5 1 8 0 111.544 1.247 0.003 0.000 0.027
H81 C8 #8 H82 5 1 5 0 107.857 -0.979 0.003 -0.001 0.115
H82 C8 #8 H81 5 1 5 0 107.857 -0.979 0.003 -0.001 0.115
H81 C8 #8 H83 5 1 5 0 108.733 -0.103 0.003 0.000 0.115
H83 C8 #8 H81 5 1 5 0 108.733 -0.103 0.003 0.000 0.115
H82 C8 #8 H83 5 1 5 0 105.719 -3.117 0.003 -0.003 0.115
H83 C8 #8 H82 5 1 5 0 105.719 -3.117 0.003 -0.003 0.115
N7 N9 #9 O10 8 45 32 0 116.174 0.479 0.023 0.008 0.300
O10 N9 #9 N7 32 45 8 0 116.174 0.479 0.001 0.000 0.300
N7 N9 #9 O11 8 45 32 0 117.197 1.502 0.023 0.026 0.300
O11 N9 #9 N7 32 45 8 0 117.197 1.502 0.000 0.000 0.300
O10 N9 #9 O11 32 45 32 0 126.600 -1.436 0.001 -0.001 0.300
O11 N9 #9 O10 32 45 32 0 126.600 -1.436 0.000 0.000 0.300
C6 N12 #12 C13 1 8 1 0 109.438 2.420 0.031 0.058 0.312
C13 N12 #12 C6 1 8 1 0 109.438 2.420 0.017 0.032 0.312
C6 N12 #12 N14 1 8 45 0 113.549 3.400 0.031 0.079 0.300
N14 N12 #12 C6 45 8 1 0 113.549 3.400 0.023 0.058 0.300
C13 N12 #12 N14 1 8 45 0 113.591 3.442 0.017 0.043 0.300
N14 N12 #12 C13 45 8 1 0 113.591 3.442 0.023 0.059 0.300
N12 C13 #13 H131 8 1 5 0 112.641 2.344 0.017 0.035 0.358
H131 C13 #13 N12 5 1 8 0 112.641 2.344 0.004 0.001 0.027
N12 C13 #13 H132 8 1 5 0 110.360 0.063 0.017 0.001 0.358
H132 C13 #13 N12 5 1 8 0 110.360 0.063 0.003 0.000 0.027
N12 C13 #13 H133 8 1 5 0 111.042 0.745 0.017 0.011 0.358
H133 C13 #13 N12 5 1 8 0 111.042 0.745 0.004 0.000 0.027
H131 C13 #13 H132 5 1 5 0 107.987 -0.849 0.004 -0.001 0.115
H132 C13 #13 H131 5 1 5 0 107.987 -0.849 0.003 -0.001 0.115
H131 C13 #13 H133 5 1 5 0 108.724 -0.112 0.004 0.000 0.115
H133 C13 #13 H131 5 1 5 0 108.724 -0.112 0.004 0.000 0.115
H132 C13 #13 H133 5 1 5 0 105.809 -3.027 0.003 -0.003 0.115
H133 C13 #13 H132 5 1 5 0 105.809 -3.027 0.004 -0.003 0.115
N12 N14 #14 O15 8 45 32 0 117.833 2.138 0.023 0.036 0.300
O15 N14 #14 N12 32 45 8 0 117.833 2.138 -0.001 -0.001 0.300
N12 N14 #14 O16 8 45 32 0 114.965 -0.730 0.023 -0.012 0.300
O16 N14 #14 N12 32 45 8 0 114.965 -0.730 0.000 0.000 0.300
O15 N14 #14 O16 32 45 32 0 127.189 -0.847 -0.001 0.001 0.300
O16 N14 #14 O15 32 45 32 0 127.189 -0.847 0.000 0.000 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4774
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C5 N7 C8 N9 #9 1 8 1 45 38.153 0.000 0.000
C5 N7 N9 C8 #8 1 8 45 1 -39.405 0.000 0.000
C8 N7 N9 C5 #5 1 8 45 1 39.328 0.000 0.000
N7 N9 O10 O11 #11 8 45 32 32 1.625 0.009 0.150
N7 N9 O11 O10 #10 8 45 32 32 -1.639 0.009 0.150
O10 N9 O11 N7 #7 32 45 32 8 1.816 0.011 0.150
C6 N12 C13 N14 #14 1 8 1 45 -46.186 0.000 0.000
C6 N12 N14 C13 #13 1 8 45 1 47.927 0.000 0.000
C13 N12 N14 C6 #6 1 8 45 1 -47.947 0.000 0.000
N12 N14 O15 O16 #16 8 45 32 32 1.072 0.004 0.150
N12 N14 O16 O15 #15 8 45 32 32 -1.045 0.004 0.150
O15 N14 O16 N12 #12 32 45 32 8 1.190 0.005 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0404
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #2 C3 #3 C4 6 20 20 20 4 18.148 0.000 0.000 0.000 0.000
O1 C2 #2 C3 #3 C5 6 20 20 1 0 138.033 0.159 0.000 0.000 0.200
O1 C2 #2 C3 #3 C6 6 20 20 1 0 -94.222 0.122 0.000 0.000 0.200
O1 C4 #4 C3 #3 C2 6 20 20 20 4 -18.116 0.000 0.000 0.000 0.000
O1 C4 #4 C3 #3 C5 6 20 20 1 0 -133.651 0.176 0.000 0.000 0.200
O1 C4 #4 C3 #3 C6 6 20 20 1 0 89.160 0.096 0.000 0.000 0.200
C2 O1 #1 C4 #4 C3 20 6 20 20 4 19.297 0.000 0.000 0.000 0.000
C2 O1 #1 C4 #4 H41 20 6 20 5 0 138.856 -0.061 0.000 0.000 -0.079
C2 O1 #1 C4 #4 H42 20 6 20 5 0 -100.321 -0.060 0.000 0.000 -0.079
C2 C3 #3 C4 #4 H41 20 20 20 5 0 -131.828 0.269 -0.057 0.000 0.307
C2 C3 #3 C4 #4 H42 20 20 20 5 0 95.534 0.172 -0.057 0.000 0.307
C2 C3 #3 C5 #5 N7 20 20 1 8 0 -49.873 0.024 0.000 0.000 0.350
C2 C3 #3 C5 #5 H51 20 20 1 5 0 75.642 0.057 0.000 0.000 0.361
C2 C3 #3 C5 #5 H52 20 20 1 5 0 -172.047 0.015 0.000 0.000 0.361
C2 C3 #3 C6 #6 N12 20 20 1 8 0 -175.722 0.004 0.000 0.000 0.350
C2 C3 #3 C6 #6 H61 20 20 1 5 0 57.788 0.001 0.000 0.000 0.361
C2 C3 #3 C6 #6 H62 20 20 1 5 0 -56.541 0.003 0.000 0.000 0.361
C3 C2 #2 O1 #1 C4 20 20 6 20 4 -19.272 0.000 0.000 0.000 0.000
C3 C5 #5 N7 #7 C8 20 1 8 1 0 -108.663 0.188 0.000 -0.300 0.500
C3 C5 #5 N7 #7 N9 20 1 8 45 0 114.752 0.243 0.000 -0.300 0.500
C3 C6 #6 N12 #12 C13 20 1 8 1 0 159.225 0.096 0.000 -0.300 0.500
C3 C6 #6 N12 #12 N14 20 1 8 45 0 -72.695 -0.220 0.000 -0.300 0.500
C4 O1 #1 C2 #2 H21 20 6 20 5 0 101.038 -0.061 0.000 0.000 -0.079
C4 O1 #1 C2 #2 H22 20 6 20 5 0 -138.337 -0.062 0.000 0.000 -0.079
C4 C3 #3 C2 #2 H21 20 20 20 5 0 -95.031 0.167 -0.057 0.000 0.307
C4 C3 #3 C2 #2 H22 20 20 20 5 0 132.957 0.264 -0.057 0.000 0.307
C4 C3 #3 C5 #5 N7 20 20 1 8 0 46.672 0.041 0.000 0.000 0.350
C4 C3 #3 C5 #5 H51 20 20 1 5 0 172.187 0.015 0.000 0.000 0.361
C4 C3 #3 C5 #5 H52 20 20 1 5 0 -75.502 0.056 0.000 0.000 0.361
C4 C3 #3 C6 #6 N12 20 20 1 8 0 94.321 0.214 0.000 0.000 0.350
C4 C3 #3 C6 #6 H61 20 20 1 5 0 -32.168 0.160 0.000 0.000 0.361
C4 C3 #3 C6 #6 H62 20 20 1 5 0 -146.498 0.213 0.000 0.000 0.361
C5 C3 #3 C2 #2 H21 1 20 20 5 0 24.855 0.298 0.067 0.081 0.347
C5 C3 #3 C2 #2 H22 1 20 20 5 0 -107.157 0.407 0.067 0.081 0.347
C5 C3 #3 C4 #4 H41 1 20 20 5 0 112.637 0.424 0.067 0.081 0.347
C5 C3 #3 C4 #4 H42 1 20 20 5 0 -20.001 0.335 0.067 0.081 0.347
C5 C3 #3 C6 #6 N12 1 20 1 8 0 -46.146 0.044 0.000 0.000 0.350
C5 C3 #3 C6 #6 H61 1 20 1 5 0 -172.636 0.013 0.000 0.000 0.350
C5 C3 #3 C6 #6 H62 1 20 1 5 0 73.035 0.039 0.000 0.000 0.350
C5 N7 #7 C8 #8 H81 1 8 1 5 0 -72.231 -0.037 0.393 -0.385 0.562
C5 N7 #7 C8 #8 H82 1 8 1 5 0 48.207 0.165 0.393 -0.385 0.562
C5 N7 #7 C8 #8 H83 1 8 1 5 0 165.790 0.057 0.393 -0.385 0.562
C5 N7 #7 N9 #9 O10 1 8 45 32 0 -34.215 1.138 0.000 3.600 0.000
C5 N7 #7 N9 #9 O11 1 8 45 32 0 147.611 1.033 0.000 3.600 0.000
C6 C3 #3 C2 #2 H21 1 20 20 5 0 152.600 0.171 0.067 0.081 0.347
C6 C3 #3 C2 #2 H22 1 20 20 5 0 20.588 0.330 0.067 0.081 0.347
C6 C3 #3 C4 #4 H41 1 20 20 5 0 -24.551 0.300 0.067 0.081 0.347
C6 C3 #3 C4 #4 H42 1 20 20 5 0 -157.190 0.125 0.067 0.081 0.347
C6 C3 #3 C5 #5 N7 1 20 1 8 0 -175.742 0.004 0.000 0.000 0.350
C6 C3 #3 C5 #5 H51 1 20 1 5 0 -50.227 0.022 0.000 0.000 0.350
C6 C3 #3 C5 #5 H52 1 20 1 5 0 62.085 0.001 0.000 0.000 0.350
C6 N12 #12 C13 #13 H131 1 8 1 5 0 60.121 0.005 0.393 -0.385 0.562
C6 N12 #12 C13 #13 H132 1 8 1 5 0 -60.655 0.000 0.393 -0.385 0.562
C6 N12 #12 C13 #13 H133 1 8 1 5 0 -177.662 0.002 0.393 -0.385 0.562
C6 N12 #12 N14 #14 O15 1 8 45 32 0 -107.783 3.264 0.000 3.600 0.000
C6 N12 #12 N14 #14 O16 1 8 45 32 0 73.400 3.306 0.000 3.600 0.000
C8 N7 #7 C5 #5 H51 1 8 1 5 0 127.534 0.375 0.393 -0.385 0.562
C8 N7 #7 C5 #5 H52 1 8 1 5 0 13.935 0.855 0.393 -0.385 0.562
C8 N7 #7 N9 #9 O10 1 8 45 32 0 -169.381 0.122 0.000 3.600 0.000
C8 N7 #7 N9 #9 O11 1 8 45 32 0 12.446 0.167 0.000 3.600 0.000
N9 N7 #7 C5 #5 H51 45 8 1 5 0 -9.052 0.465 0.000 -0.300 0.500
N9 N7 #7 C5 #5 H52 45 8 1 5 0 -122.651 0.285 0.000 -0.300 0.500
N9 N7 #7 C8 #8 H81 45 8 1 5 0 64.444 -0.237 0.000 -0.300 0.500
N9 N7 #7 C8 #8 H82 45 8 1 5 0 -175.118 0.006 0.000 -0.300 0.500
N9 N7 #7 C8 #8 H83 45 8 1 5 0 -57.536 -0.211 0.000 -0.300 0.500
C13 N12 #12 C6 #6 H61 1 8 1 5 0 -73.884 -0.033 0.393 -0.385 0.562
C13 N12 #12 C6 #6 H62 1 8 1 5 0 40.912 0.309 0.393 -0.385 0.562
C13 N12 #12 N14 #14 O15 1 8 45 32 0 18.123 0.348 0.000 3.600 0.000
C13 N12 #12 N14 #14 O16 1 8 45 32 0 -160.694 0.393 0.000 3.600 0.000
N14 N12 #12 C6 #6 H61 45 8 1 5 0 54.196 -0.186 0.000 -0.300 0.500
N14 N12 #12 C6 #6 H62 45 8 1 5 0 168.992 0.029 0.000 -0.300 0.500
N14 N12 #12 C13 #13 H131 45 8 1 5 0 -67.936 -0.236 0.000 -0.300 0.500
N14 N12 #12 C13 #13 H132 45 8 1 5 0 171.289 0.019 0.000 -0.300 0.500
N14 N12 #12 C13 #13 H133 45 8 1 5 0 54.281 -0.187 0.000 -0.300 0.500
TOTAL TORSION STRAIN ENERGY = 16.0224
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-64.065 30.716 69.000 -38.284 -107.235 12.454
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 O1 #1 3.470 -0.041 0.193 -0.234 -9.854 3.771 0.068
C6 #6 O1 #1 2.979 0.498 1.124 -0.627 -11.451 3.771 0.068
N7 #7 O1 #1 3.788 -0.069 0.078 -0.147 23.788 3.827 0.069
N7 #7 C2 #2 3.037 0.872 1.681 -0.810 -11.089 3.984 0.070
N7 #7 C4 #4 3.099 0.652 1.364 -0.712 -10.872 3.984 0.070
N7 #7 C6 #6 3.893 -0.069 0.094 -0.162 -9.089 3.984 0.070
C8 #8 C2 #2 4.229 -0.058 0.027 -0.085 5.404 3.938 0.068
C8 #8 C3 #3 3.471 0.015 0.324 -0.308 0.000 3.938 0.068
C8 #8 C4 #4 3.624 -0.041 0.192 -0.233 6.293 3.938 0.068
N9 #9 C2 #2 3.615 -0.028 0.236 -0.263 24.141 3.984 0.070
N9 #9 C3 #3 3.502 0.021 0.345 -0.324 0.000 3.984 0.070
N9 #9 C4 #4 4.266 -0.060 0.029 -0.089 20.498 3.984 0.070
O10 #10 C2 #2 3.329 0.025 0.349 -0.324 -13.180 3.795 0.069
O10 #10 C3 #3 3.507 -0.045 0.186 -0.231 0.000 3.795 0.069
O10 #10 C5 #5 2.676 2.251 3.568 -1.318 -12.826 3.795 0.069
O10 #10 C8 #8 3.518 -0.048 0.179 -0.226 -9.799 3.795 0.069
O11 #11 C5 #5 3.480 -0.038 0.205 -0.243 -9.907 3.795 0.069
O11 #11 C8 #8 2.603 3.031 4.605 -1.574 -13.183 3.795 0.069
N12 #12 O1 #1 4.244 -0.052 0.018 -0.070 21.262 3.827 0.069
N12 #12 C2 #2 3.891 -0.069 0.094 -0.163 -8.686 3.984 0.070
N12 #12 C4 #4 3.468 0.042 0.387 -0.345 -9.731 3.984 0.070
N12 #12 C5 #5 2.988 1.087 1.987 -0.899 -11.797 3.984 0.070
N12 #12 N7 #7 4.416 -0.057 0.022 -0.079 21.126 4.028 0.072
C13 #13 C3 #3 3.806 -0.065 0.104 -0.169 0.000 3.938 0.068
C13 #13 C5 #5 4.203 -0.059 0.029 -0.088 5.692 3.938 0.068
N14 #14 C2 #2 4.525 -0.047 0.013 -0.060 19.336 3.984 0.070
N14 #14 C3 #3 3.136 0.542 1.201 -0.659 0.000 3.984 0.070
N14 #14 C4 #4 3.441 0.062 0.424 -0.362 25.339 3.984 0.070
N14 #14 C5 #5 3.636 -0.034 0.219 -0.253 25.128 3.984 0.070
O15 #15 C3 #3 4.206 -0.052 0.018 -0.070 0.000 3.795 0.069
O15 #15 C4 #4 4.363 -0.044 0.011 -0.055 -10.091 3.795 0.069
O15 #15 C6 #6 3.229 0.104 0.499 -0.395 -10.663 3.795 0.069
O15 #15 C13 #13 2.584 3.256 4.901 -1.645 -13.273 3.795 0.069
O16 #16 C3 #3 3.010 0.473 1.093 -0.620 0.000 3.795 0.069
O16 #16 C4 #4 3.007 0.481 1.106 -0.625 -14.567 3.795 0.069
O16 #16 C5 #5 3.283 0.056 0.411 -0.354 -13.987 3.795 0.069
O16 #16 C6 #6 2.905 0.813 1.592 -0.780 -11.832 3.795 0.069
O16 #16 N7 #7 4.260 -0.053 0.019 -0.072 21.352 3.850 0.070
O16 #16 C8 #8 4.199 -0.053 0.018 -0.071 -10.973 3.795 0.069
O16 #16 C13 #13 3.476 -0.038 0.207 -0.245 -9.916 3.795 0.069
H21 #17 C4 #4 2.657 0.535 0.935 -0.400 0.000 3.599 0.028
H21 #17 C5 #5 2.815 0.241 0.518 -0.276 0.000 3.599 0.028
H21 #17 C6 #6 3.495 -0.027 0.041 -0.068 0.000 3.599 0.028
H21 #17 N7 #7 2.704 0.537 0.935 -0.398 0.000 3.667 0.028
H21 #17 N9 #9 2.980 0.124 0.337 -0.213 0.000 3.667 0.028
H21 #17 O10 #10 2.707 0.189 0.474 -0.285 0.000 3.368 0.034
H22 #18 C4 #4 2.965 0.096 0.294 -0.198 0.000 3.599 0.028
H22 #18 C5 #5 3.323 -0.018 0.076 -0.095 0.000 3.599 0.028
H22 #18 C6 #6 2.626 0.618 1.049 -0.431 0.000 3.599 0.028
H22 #18 N7 #7 3.917 -0.024 0.012 -0.036 0.000 3.667 0.028
H22 #18 O10 #10 3.696 -0.027 0.010 -0.037 0.000 3.368 0.034
H41 #19 C2 #2 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H41 #19 C5 #5 3.419 -0.025 0.054 -0.078 0.000 3.599 0.028
H41 #19 C6 #6 2.757 0.328 0.644 -0.316 0.000 3.599 0.028
H41 #19 N12 #12 3.343 -0.013 0.088 -0.101 0.000 3.667 0.028
H41 #19 N14 #14 2.939 0.160 0.393 -0.233 0.000 3.667 0.028
H41 #19 O15 #15 3.656 -0.028 0.012 -0.040 0.000 3.368 0.034
H41 #19 O16 #16 2.543 0.490 0.914 -0.425 0.000 3.368 0.034
H42 #20 C2 #2 2.656 0.538 0.939 -0.401 0.000 3.599 0.028
H42 #20 C5 #5 2.876 0.170 0.410 -0.241 0.000 3.599 0.028
H42 #20 C6 #6 3.561 -0.028 0.032 -0.060 0.000 3.599 0.028
H42 #20 N7 #7 2.786 0.364 0.693 -0.329 0.000 3.667 0.028
H42 #20 C8 #8 2.995 0.076 0.262 -0.185 0.000 3.599 0.028
H42 #20 O16 #16 3.408 -0.034 0.030 -0.064 0.000 3.368 0.034
H42 #20 H21 #17 2.856 -0.020 0.035 -0.056 0.000 2.970 0.022
H51 #21 C2 #2 2.986 0.082 0.271 -0.189 0.000 3.599 0.028
H51 #21 C4 #4 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028
H51 #21 C6 #6 2.723 0.389 0.732 -0.342 0.000 3.599 0.028
H51 #21 C8 #8 3.240 -0.007 0.104 -0.111 0.000 3.599 0.028
H51 #21 N9 #9 2.504 1.272 1.921 -0.649 0.000 3.667 0.028
H51 #21 O10 #10 2.346 1.285 1.997 -0.712 0.000 3.368 0.034
H51 #21 O11 #11 3.608 -0.030 0.014 -0.044 0.000 3.368 0.034
H51 #21 N12 #12 3.095 0.053 0.220 -0.167 0.000 3.667 0.028
H52 #22 C2 #2 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028
H52 #22 C4 #4 3.065 0.041 0.201 -0.160 0.000 3.599 0.028
H52 #22 C6 #6 2.828 0.224 0.493 -0.268 0.000 3.599 0.028
H52 #22 C8 #8 2.424 1.481 2.199 -0.718 0.000 3.599 0.028
H52 #22 N9 #9 3.150 0.030 0.179 -0.149 0.000 3.667 0.028
H52 #22 O10 #10 3.592 -0.030 0.015 -0.045 0.000 3.368 0.034
H52 #22 N12 #12 2.682 0.593 1.012 -0.419 0.000 3.667 0.028
H52 #22 N14 #14 3.096 0.053 0.220 -0.167 0.000 3.667 0.028
H52 #22 O16 #16 2.605 0.349 0.714 -0.364 0.000 3.368 0.034
H61 #23 O1 #1 2.771 0.093 0.324 -0.231 0.000 3.325 0.035
H61 #23 C2 #2 2.756 0.329 0.645 -0.316 0.000 3.599 0.028
H61 #23 C4 #4 2.682 0.475 0.852 -0.377 0.000 3.599 0.028
H61 #23 C5 #5 3.521 -0.028 0.037 -0.065 0.000 3.599 0.028
H61 #23 C13 #13 2.776 0.296 0.598 -0.302 0.000 3.599 0.028
H61 #23 N14 #14 2.638 0.722 1.188 -0.466 0.000 3.667 0.028
H61 #23 O15 #15 3.137 -0.025 0.084 -0.109 0.000 3.368 0.034
H61 #23 O16 #16 3.265 -0.033 0.051 -0.084 0.000 3.368 0.034
H61 #23 H22 #18 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022
H61 #23 H41 #19 2.568 0.018 0.130 -0.111 0.000 2.970 0.022
H62 #24 O1 #1 3.500 -0.032 0.018 -0.050 0.000 3.325 0.035
H62 #24 C2 #2 2.669 0.506 0.894 -0.389 0.000 3.599 0.028
H62 #24 C4 #4 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028
H62 #24 C5 #5 2.871 0.176 0.419 -0.244 0.000 3.599 0.028
H62 #24 C13 #13 2.475 1.200 1.829 -0.629 0.000 3.599 0.028
H62 #24 N14 #14 3.302 -0.007 0.103 -0.110 0.000 3.667 0.028
H62 #24 H22 #18 2.390 0.115 0.292 -0.177 0.000 2.970 0.022
H62 #24 H51 #21 2.604 0.008 0.110 -0.102 0.000 2.970 0.022
H81 #25 C5 #5 2.820 0.234 0.508 -0.273 0.000 3.599 0.028
H81 #25 N9 #9 2.754 0.424 0.778 -0.354 0.000 3.667 0.028
H81 #25 O11 #11 2.749 0.142 0.400 -0.258 0.000 3.368 0.034
H81 #25 H52 #22 2.511 0.039 0.168 -0.129 0.000 2.970 0.022
H82 #26 C3 #3 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028
H82 #26 C4 #4 3.121 0.021 0.163 -0.142 0.000 3.599 0.028
H82 #26 C5 #5 2.623 0.626 1.061 -0.434 0.000 3.599 0.028
H82 #26 N9 #9 3.339 -0.013 0.089 -0.102 0.000 3.667 0.028
H82 #26 O11 #11 3.675 -0.028 0.011 -0.039 0.000 3.368 0.034
H82 #26 O16 #16 3.418 -0.034 0.028 -0.063 0.000 3.368 0.034
H82 #26 H42 #20 2.447 0.073 0.225 -0.152 0.000 2.970 0.022
H82 #26 H52 #22 2.365 0.139 0.328 -0.189 0.000 2.970 0.022
H83 #27 C5 #5 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028
H83 #27 N9 #9 2.701 0.543 0.944 -0.401 0.000 3.667 0.028
H83 #27 O11 #11 2.495 0.630 1.111 -0.481 0.000 3.368 0.034
H131 #28 C6 #6 2.692 0.453 0.821 -0.368 0.000 3.599 0.028
H131 #28 N14 #14 2.762 0.408 0.756 -0.347 0.000 3.667 0.028
H131 #28 O15 #15 2.582 0.397 0.783 -0.386 0.000 3.368 0.034
H131 #28 H61 #23 2.615 0.006 0.104 -0.099 0.000 2.970 0.022
H131 #28 H62 #24 2.767 -0.016 0.052 -0.068 0.000 2.970 0.022
H132 #29 C6 #6 2.662 0.522 0.917 -0.395 0.000 3.599 0.028
H132 #29 N14 #14 3.316 -0.009 0.097 -0.107 0.000 3.667 0.028
H132 #29 O15 #15 3.669 -0.028 0.011 -0.039 0.000 3.368 0.034
H132 #29 H62 #24 2.262 0.273 0.525 -0.252 0.000 2.970 0.022
H133 #30 C6 #6 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028
H133 #30 N14 #14 2.639 0.719 1.184 -0.465 0.000 3.667 0.028
H133 #30 O15 #15 2.614 0.332 0.689 -0.356 0.000 3.368 0.034
H133 #30 O16 #16 3.690 -0.027 0.011 -0.038 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-(O-CHLOROANILINO)-1-METHYLTHIO-2-NITROETHYLENE 981051411
New Structure Name/Conformational Index: DUPHEB
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S CL1 #2 CL C1 #3 C=C C2 #4 C=C
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CR N1 #12 NO2
N2 #13 NC=C O1 #14 O2N O2 #15 O2N H1 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC
H19 #21 HC H29 #22 HC H39 #23 HC H2 #24 HNCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 CL1 #2 12 C1 #3 2 C2 #4 2
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 1 N1 #12 45
N2 #13 40 O1 #14 32 O2 #15 32 H1 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5
H19 #21 5 H29 #22 5 H39 #23 5 H2 #24 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000
N2 #13 0.000 O1 #14 0.000 O2 #15 0.000 H1 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.331 CL1 #2 -0.177 C1 #3 0.054 C2 #4 0.201
C3 #5 0.100 C4 #6 0.177 C5 #7 -0.150 C6 #8 -0.150
C7 #9 -0.150 C8 #10 -0.150 C9 #11 0.230 N1 #12 0.836
N2 #13 -0.600 O1 #14 -0.520 O2 #15 -0.520 H1 #16 0.150
H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150
H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.37987
Bond Stretching 3.29036
Angle Bending 12.57640
Out-of-Plane Bending -0.16775
Stretch-Bend -0.81813
Bond Torsion
Rotatable Bonds 11.30761
Ring Bonds 0.07932
Total Torsion 11.38692
Nonbonded
vdW Repulsion 57.20078
vdW Attraction -29.53197
Net vdW 27.66881
Electrostatic -22.55676
RMS gradient = 2.41E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #4 15 2 0 1.785 1.720 0.065 1.036 3.896
S1 #1 C9 #11 15 1 0 1.811 1.805 0.006 0.007 2.893
CL1 #2 C4 #6 12 37 0 1.732 1.721 0.011 0.031 3.378
C1 #3 C2 #4 2 2 0 1.348 1.333 0.015 0.157 9.505
C1 #3 N1 #12 2 45 0 1.439 1.430 0.009 0.028 4.725
C1 #3 H1 #16 2 5 0 1.080 1.083 -0.003 0.004 5.170
C2 #4 N2 #13 2 40 0 1.390 1.370 0.020 0.165 6.110
C3 #5 C4 #6 37 37 0 1.413 1.374 0.039 0.562 5.573
C3 #5 C8 #10 37 37 0 1.401 1.374 0.027 0.285 5.573
C3 #5 N2 #13 37 40 0 1.419 1.398 0.021 0.186 6.168
C4 #6 C5 #7 37 37 0 1.398 1.374 0.024 0.227 5.573
C5 #7 C6 #8 37 37 0 1.392 1.374 0.018 0.124 5.573
C5 #7 H5 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #8 C7 #9 37 37 0 1.392 1.374 0.018 0.122 5.573
C6 #8 H6 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #9 C8 #10 37 37 0 1.400 1.374 0.026 0.258 5.573
C7 #9 H7 #19 37 5 0 1.088 1.084 0.004 0.006 5.306
C8 #10 H8 #20 37 5 0 1.085 1.084 0.001 0.001 5.306
C9 #11 H19 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #11 H29 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #11 H39 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
N1 #12 O1 #14 45 32 0 1.239 1.233 0.006 0.021 9.420
N1 #12 O2 #15 45 32 0 1.237 1.233 0.004 0.011 9.420
N2 #13 H2 #24 40 28 0 1.029 1.018 0.011 0.055 6.576
TOTAL BOND STRAIN ENERGY = 3.2904
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C9 2 15 1 0 99.958 97.853 2.105 0.126 1.321
C2 C1 #3 N1 2 2 45 0 122.611 109.231 13.380 4.248 1.194
C2 C1 #3 H1 2 2 5 0 126.986 121.004 5.982 0.402 0.535
N1 C1 #3 H1 45 2 5 0 110.400 107.774 2.626 0.108 0.728
S1 C2 #4 C1 15 2 2 0 111.796 121.553 -9.757 2.075 0.931
S1 C2 #4 N2 15 2 40 0 122.653 128.924 -6.271 0.805 0.895
C1 C2 #4 N2 2 2 40 0 125.392 126.830 -1.438 0.035 0.773
C4 C3 #5 C8 37 37 37 0 117.352 119.977 -2.625 0.103 0.669
C4 C3 #5 N2 37 37 40 0 119.317 121.633 -2.316 0.125 1.045
C8 C3 #5 N2 37 37 40 0 123.273 121.633 1.640 0.061 1.045
CL1 C4 #6 C3 12 37 37 0 120.708 118.495 2.213 0.100 0.950
CL1 C4 #6 C5 12 37 37 0 117.767 118.495 -0.728 0.011 0.950
C3 C4 #6 C5 37 37 37 0 121.525 119.977 1.548 0.035 0.669
C4 C5 #7 C6 37 37 37 0 119.868 119.977 -0.109 0.000 0.669
C4 C5 #7 H5 37 37 5 0 120.426 120.571 -0.145 0.000 0.563
C6 C5 #7 H5 37 37 5 0 119.706 120.571 -0.865 0.009 0.563
C5 C6 #8 C7 37 37 37 0 119.652 119.977 -0.325 0.002 0.669
C5 C6 #8 H6 37 37 5 0 120.166 120.571 -0.405 0.002 0.563
C7 C6 #8 H6 37 37 5 0 120.181 120.571 -0.390 0.002 0.563
C6 C7 #9 C8 37 37 37 0 120.382 119.977 0.405 0.002 0.669
C6 C7 #9 H7 37 37 5 0 119.940 120.571 -0.631 0.005 0.563
C8 C7 #9 H7 37 37 5 0 119.678 120.571 -0.893 0.010 0.563
C3 C8 #10 C7 37 37 37 0 121.219 119.977 1.242 0.022 0.669
C3 C8 #10 H8 37 37 5 0 121.146 120.571 0.575 0.004 0.563
C7 C8 #10 H8 37 37 5 0 117.612 120.571 -2.959 0.110 0.563
S1 C9 #11 H19 15 1 5 0 108.949 109.609 -0.660 0.006 0.576
S1 C9 #11 H29 15 1 5 0 110.620 109.609 1.011 0.013 0.576
S1 C9 #11 H39 15 1 5 0 111.169 109.609 1.560 0.030 0.576
H19 C9 #11 H29 5 1 5 0 108.399 108.836 -0.437 0.002 0.516
H19 C9 #11 H39 5 1 5 0 108.164 108.836 -0.672 0.005 0.516
H29 C9 #11 H39 5 1 5 0 109.463 108.836 0.627 0.004 0.516
C1 N1 #12 O1 2 45 32 0 119.447 118.082 1.365 0.052 1.294
C1 N1 #12 O2 2 45 32 0 115.645 118.082 -2.437 0.171 1.294
O1 N1 #12 O2 32 45 32 0 124.902 128.036 -3.134 0.323 1.467
C2 N2 #13 C3 2 40 37 0 129.810 117.022 12.788 3.425 1.049
C2 N2 #13 H2 2 40 28 0 113.897 111.053 2.844 0.133 0.767
C3 N2 #13 H2 37 40 28 0 109.658 110.288 -0.630 0.006 0.662
TOTAL ANGLE STRAIN ENERGY = 12.5764
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C9 2 15 1 0 99.958 2.105 0.065 0.103 0.300
C9 S1 #1 C2 1 15 2 0 99.958 2.105 0.006 0.009 0.300
C2 C1 #3 N1 2 2 45 0 122.611 13.380 0.015 0.155 0.300
N1 C1 #3 C2 45 2 2 0 122.611 13.380 0.009 0.093 0.300
C2 C1 #3 H1 2 2 5 0 126.986 5.982 0.015 0.048 0.207
H1 C1 #3 C2 5 2 2 0 126.986 5.982 -0.003 -0.007 0.157
N1 C1 #3 H1 45 2 5 0 110.400 2.626 0.009 0.018 0.300
H1 C1 #3 N1 5 2 45 0 110.400 2.626 -0.003 -0.002 0.100
S1 C2 #4 C1 15 2 2 0 111.796 -9.757 0.065 -0.794 0.500
C1 C2 #4 S1 2 2 15 0 111.796 -9.757 0.015 -0.113 0.300
S1 C2 #4 N2 15 2 40 0 122.653 -6.271 0.065 -0.510 0.500
N2 C2 #4 S1 40 2 15 0 122.653 -6.271 0.020 -0.093 0.300
C1 C2 #4 N2 2 2 40 0 125.392 -1.438 0.015 -0.016 0.289
N2 C2 #4 C1 40 2 2 0 125.392 -1.438 0.020 -0.028 0.390
C4 C3 #5 C8 37 37 37 0 117.352 -2.625 0.039 0.105 -0.411
C8 C3 #5 C4 37 37 37 0 117.352 -2.625 0.027 0.074 -0.411
C4 C3 #5 N2 37 37 40 0 119.317 -2.316 0.039 -0.097 0.429
N2 C3 #5 C4 40 37 37 0 119.317 -2.316 0.021 -0.110 0.901
C8 C3 #5 N2 37 37 40 0 123.273 1.640 0.027 0.048 0.429
N2 C3 #5 C8 40 37 37 0 123.273 1.640 0.021 0.078 0.901
CL1 C4 #6 C3 12 37 37 0 120.708 2.213 0.011 0.032 0.500
C3 C4 #6 CL1 37 37 12 0 120.708 2.213 0.039 0.065 0.300
CL1 C4 #6 C5 12 37 37 0 117.767 -0.728 0.011 -0.010 0.500
C5 C4 #6 CL1 37 37 12 0 117.767 -0.728 0.024 -0.013 0.300
C3 C4 #6 C5 37 37 37 0 121.525 1.548 0.039 -0.062 -0.411
C5 C4 #6 C3 37 37 37 0 121.525 1.548 0.024 -0.039 -0.411
C4 C5 #7 C6 37 37 37 0 119.868 -0.109 0.024 0.003 -0.411
C6 C5 #7 C4 37 37 37 0 119.868 -0.109 0.018 0.002 -0.411
C4 C5 #7 H5 37 37 5 0 120.426 -0.145 0.024 -0.002 0.250
H5 C5 #7 C4 5 37 37 0 120.426 -0.145 0.003 0.000 0.279
C6 C5 #7 H5 37 37 5 0 119.706 -0.865 0.018 -0.010 0.250
H5 C5 #7 C6 5 37 37 0 119.706 -0.865 0.003 -0.002 0.279
C5 C6 #8 C7 37 37 37 0 119.652 -0.325 0.018 0.006 -0.411
C7 C6 #8 C5 37 37 37 0 119.652 -0.325 0.018 0.006 -0.411
C5 C6 #8 H6 37 37 5 0 120.166 -0.405 0.018 -0.005 0.250
H6 C6 #8 C5 5 37 37 0 120.166 -0.405 0.003 -0.001 0.279
C7 C6 #8 H6 37 37 5 0 120.181 -0.390 0.018 -0.004 0.250
H6 C6 #8 C7 5 37 37 0 120.181 -0.390 0.003 -0.001 0.279
C6 C7 #9 C8 37 37 37 0 120.382 0.405 0.018 -0.007 -0.411
C8 C7 #9 C6 37 37 37 0 120.382 0.405 0.026 -0.011 -0.411
C6 C7 #9 H7 37 37 5 0 119.940 -0.631 0.018 -0.007 0.250
H7 C7 #9 C6 5 37 37 0 119.940 -0.631 0.004 -0.002 0.279
C8 C7 #9 H7 37 37 5 0 119.678 -0.893 0.026 -0.015 0.250
H7 C7 #9 C8 5 37 37 0 119.678 -0.893 0.004 -0.002 0.279
C3 C8 #10 C7 37 37 37 0 121.219 1.242 0.027 -0.035 -0.411
C7 C8 #10 C3 37 37 37 0 121.219 1.242 0.026 -0.033 -0.411
C3 C8 #10 H8 37 37 5 0 121.146 0.575 0.027 0.010 0.250
H8 C8 #10 C3 5 37 37 0 121.146 0.575 0.001 0.001 0.279
C7 C8 #10 H8 37 37 5 0 117.612 -2.959 0.026 -0.048 0.250
H8 C8 #10 C7 5 37 37 0 117.612 -2.959 0.001 -0.003 0.279
S1 C9 #11 H19 15 1 5 0 108.949 -0.660 0.006 -0.002 0.255
H19 C9 #11 S1 5 1 15 0 108.949 -0.660 0.000 0.000 0.018
S1 C9 #11 H29 15 1 5 0 110.620 1.011 0.006 0.004 0.255
H29 C9 #11 S1 5 1 15 0 110.620 1.011 0.001 0.000 0.018
S1 C9 #11 H39 15 1 5 0 111.169 1.560 0.006 0.006 0.255
H39 C9 #11 S1 5 1 15 0 111.169 1.560 0.000 0.000 0.018
H19 C9 #11 H29 5 1 5 0 108.399 -0.437 0.000 0.000 0.115
H29 C9 #11 H19 5 1 5 0 108.399 -0.437 0.001 0.000 0.115
H19 C9 #11 H39 5 1 5 0 108.164 -0.672 0.000 0.000 0.115
H39 C9 #11 H19 5 1 5 0 108.164 -0.672 0.000 0.000 0.115
H29 C9 #11 H39 5 1 5 0 109.463 0.627 0.001 0.000 0.115
H39 C9 #11 H29 5 1 5 0 109.463 0.627 0.000 0.000 0.115
C1 N1 #12 O1 2 45 32 0 119.447 1.365 0.009 0.009 0.300
O1 N1 #12 C1 32 45 2 0 119.447 1.365 0.006 0.006 0.300
C1 N1 #12 O2 2 45 32 0 115.645 -2.437 0.009 -0.017 0.300
O2 N1 #12 C1 32 45 2 0 115.645 -2.437 0.004 -0.007 0.300
O1 N1 #12 O2 32 45 32 0 124.902 -3.134 0.006 -0.013 0.300
O2 N1 #12 O1 32 45 32 0 124.902 -3.134 0.004 -0.009 0.300
C2 N2 #13 C3 2 40 37 0 129.810 12.788 0.020 0.190 0.300
C3 N2 #13 C2 37 40 2 0 129.810 12.788 0.021 0.201 0.300
C2 N2 #13 H2 2 40 28 0 113.897 2.844 0.020 0.048 0.342
H2 N2 #13 C2 28 40 2 0 113.897 2.844 0.011 0.012 0.156
C3 N2 #13 H2 37 40 28 0 109.658 -0.630 0.021 -0.014 0.423
H2 N2 #13 C3 28 40 37 0 109.658 -0.630 0.011 -0.003 0.186
TOTAL STRETCH-BEND STRAIN ENERGY = -0.8181
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N1 H1 #16 2 2 45 5 0.522 0.000 0.020
C2 C1 H1 N1 #12 2 2 5 45 -0.550 0.000 0.020
N1 C1 H1 C2 #4 45 2 5 2 0.469 0.000 0.020
S1 C2 C1 N2 #13 15 2 2 40 3.675 0.006 0.020
S1 C2 N2 C1 #3 15 2 40 2 -4.053 0.007 0.020
C1 C2 N2 S1 #1 2 2 40 15 4.187 0.008 0.020
C4 C3 C8 N2 #13 37 37 37 40 2.323 0.005 0.046
C4 C3 N2 C8 #10 37 37 40 37 -2.366 0.006 0.046
C8 C3 N2 C4 #6 37 37 40 37 2.468 0.006 0.046
CL1 C4 C3 C5 #7 12 37 37 37 0.081 0.000 0.035
CL1 C4 C5 C3 #5 12 37 37 37 -0.079 0.000 0.035
C3 C4 C5 CL1 #2 37 37 37 12 0.081 0.000 0.035
C4 C5 C6 H5 #17 37 37 37 5 -0.080 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.080 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 -0.079 0.000 0.015
C5 C6 C7 H6 #18 37 37 37 5 0.112 0.000 0.015
C5 C6 H6 C7 #9 37 37 5 37 -0.113 0.000 0.015
C7 C6 H6 C5 #7 37 37 5 37 0.113 0.000 0.015
C6 C7 C8 H7 #19 37 37 37 5 0.178 0.000 0.015
C6 C7 H7 C8 #10 37 37 5 37 -0.177 0.000 0.015
C8 C7 H7 C6 #8 37 37 5 37 0.177 0.000 0.015
C3 C8 C7 H8 #20 37 37 37 5 -1.519 0.001 0.015
C3 C8 H8 C7 #9 37 37 5 37 1.517 0.001 0.015
C7 C8 H8 C3 #5 37 37 5 37 -1.466 0.001 0.015
C1 N1 O1 O2 #15 2 45 32 32 -0.768 0.002 0.150
C1 N1 O2 O1 #14 2 45 32 32 0.742 0.002 0.150
O1 N1 O2 C1 #3 32 45 32 2 -0.815 0.002 0.150
C2 N2 C3 H2 #24 2 40 37 28 28.956 -0.092 -0.005
C2 N2 H2 C3 #5 2 40 28 37 -24.002 -0.063 -0.005
C3 N2 H2 C2 #4 37 40 28 2 23.261 -0.059 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1677
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #4 C1 #3 N1 15 2 2 45 0 -177.363 0.025 0.000 12.000 0.000
S1 C2 #4 C1 #3 H1 15 2 2 5 0 3.290 0.040 0.000 12.000 0.000
S1 C2 #4 N2 #13 C3 15 2 40 37 0 -47.030 1.981 0.000 3.700 0.000
S1 C2 #4 N2 #13 H2 15 2 40 28 0 164.943 0.250 0.000 3.700 0.000
CL1 C4 #6 C3 #5 C8 12 37 37 37 0 179.584 0.000 0.000 7.000 0.000
CL1 C4 #6 C3 #5 N2 12 37 37 40 0 2.249 0.011 0.000 7.000 0.000
CL1 C4 #6 C5 #7 C6 12 37 37 37 0 -179.798 0.000 0.000 7.000 0.000
CL1 C4 #6 C5 #7 H5 12 37 37 5 0 0.110 0.000 0.000 7.000 0.000
C1 C2 #4 S1 #1 C9 2 2 15 1 0 129.794 0.840 0.000 1.423 0.000
C1 C2 #4 N2 #13 C3 2 2 40 37 0 137.944 1.660 0.000 3.700 0.000
C1 C2 #4 N2 #13 H2 2 2 40 28 0 -10.083 -0.379 0.000 3.756 -0.530
C2 S1 #1 C9 #11 H19 2 15 1 5 0 -172.262 0.016 0.000 0.000 0.400
C2 S1 #1 C9 #11 H29 2 15 1 5 0 -53.202 0.013 0.000 0.000 0.400
C2 S1 #1 C9 #11 H39 2 15 1 5 0 68.633 0.020 0.000 0.000 0.400
C2 C1 #3 N1 #12 O1 2 2 45 32 0 6.959 0.032 0.000 2.212 0.000
C2 C1 #3 N1 #12 O2 2 2 45 32 0 -173.893 0.025 0.000 2.212 0.000
C2 N2 #13 C3 #5 C4 2 40 37 37 0 171.257 0.092 0.000 4.000 0.000
C2 N2 #13 C3 #5 C8 2 40 37 37 0 -5.913 0.042 0.000 4.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.294 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.798 0.000 0.000 7.000 0.000
C3 C8 #10 C7 #9 C6 37 37 37 37 0 -0.337 0.000 0.000 7.000 0.000
C3 C8 #10 C7 #9 H7 37 37 37 5 0 179.458 0.001 0.000 7.000 0.000
C4 C3 #5 C8 #10 C7 37 37 37 37 0 0.529 0.001 0.000 7.000 0.000
C4 C3 #5 C8 #10 H8 37 37 37 5 0 178.755 0.003 0.000 7.000 0.000
C4 C3 #5 N2 #13 H2 37 37 40 28 0 -39.681 2.567 0.715 2.628 3.355
C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.080 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 H6 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 C8 37 37 37 37 0 -0.510 0.001 0.000 7.000 0.000
C5 C4 #6 C3 #5 N2 37 37 37 40 0 -177.846 0.010 0.000 7.000 0.000
C5 C6 #8 C7 #9 C8 37 37 37 37 0 0.100 0.000 0.000 7.000 0.000
C5 C6 #8 C7 #9 H7 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000
C6 C7 #9 C8 #10 H8 37 37 37 5 0 -178.623 0.004 0.000 7.000 0.000
C7 C6 #8 C5 #7 H5 37 37 37 5 0 -179.988 0.000 0.000 7.000 0.000
C7 C8 #10 C3 #5 N2 37 37 37 40 0 177.751 0.011 0.000 7.000 0.000
C8 C3 #5 N2 #13 H2 37 37 40 28 0 143.150 3.283 0.715 2.628 3.355
C8 C7 #9 C6 #8 H6 37 37 37 5 0 179.970 0.000 0.000 7.000 0.000
C9 S1 #1 C2 #4 N2 1 15 2 40 0 -45.840 0.732 0.000 1.423 0.000
N1 C1 #3 C2 #4 N2 45 2 2 40 0 -1.873 0.013 0.000 12.000 0.000
N2 C2 #4 C1 #3 H1 40 2 2 5 0 178.780 0.005 0.000 12.000 0.000
N2 C3 #5 C8 #10 H8 40 37 37 5 0 -4.024 0.034 0.000 7.000 0.000
O1 N1 #12 C1 #3 H1 32 45 2 5 0 -173.598 0.028 0.000 2.225 0.000
O2 N1 #12 C1 #3 H1 32 45 2 5 0 5.550 0.021 0.000 2.225 0.000
H5 C5 #7 C6 #8 H6 5 37 37 5 0 0.142 0.000 0.000 7.000 0.000
H6 C6 #8 C7 #9 H7 5 37 37 5 0 0.176 0.000 0.000 7.000 0.000
H7 C7 #9 C8 #10 H8 5 37 37 5 0 1.172 0.003 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 11.3869
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.420 27.669 57.201 -29.532 -22.557 11.308
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 CL1 #2 4.354 -0.125 0.072 -0.197 -2.683 4.142 0.136
C3 #5 S1 #1 3.442 0.742 1.851 -1.110 -2.361 4.286 0.134
C3 #5 C1 #3 3.695 0.016 0.324 -0.309 0.362 4.193 0.068
C4 #6 S1 #1 4.732 -0.103 0.037 -0.140 -4.069 4.286 0.134
C4 #6 C1 #3 4.845 -0.042 0.010 -0.052 0.653 4.193 0.068
C4 #6 C2 #4 3.776 -0.018 0.250 -0.268 2.316 4.193 0.068
C6 #8 CL1 #2 3.989 -0.129 0.220 -0.349 1.637 4.142 0.136
C6 #8 C3 #5 2.830 3.498 5.207 -1.710 -1.297 4.193 0.068
C7 #9 S1 #1 4.659 -0.109 0.045 -0.155 3.501 4.286 0.134
C7 #9 CL1 #2 4.508 -0.111 0.045 -0.156 1.934 4.142 0.136
C7 #9 C2 #4 4.477 -0.059 0.029 -0.088 -2.212 4.193 0.068
C7 #9 C4 #6 2.777 4.214 6.143 -1.929 -2.339 4.193 0.068
C8 #10 S1 #1 3.410 0.874 2.053 -1.180 4.766 4.286 0.134
C8 #10 CL1 #2 4.016 -0.132 0.202 -0.334 1.626 4.142 0.136
C8 #10 C1 #3 4.249 -0.067 0.057 -0.124 -0.630 4.193 0.068
C8 #10 C2 #4 3.081 1.368 2.363 -0.995 -2.398 4.193 0.068
C8 #10 C5 #7 2.788 4.048 5.927 -1.879 1.974 4.193 0.068
C9 #11 C1 #3 3.789 -0.048 0.166 -0.214 0.812 4.075 0.067
C9 #11 C3 #5 3.587 0.018 0.323 -0.305 2.100 4.075 0.067
C9 #11 C4 #6 4.501 -0.051 0.018 -0.069 2.971 4.075 0.067
C9 #11 C8 #10 3.811 -0.051 0.154 -0.206 -2.967 4.075 0.067
N1 #12 S1 #1 3.999 -0.118 0.261 -0.379 -17.011 4.215 0.134
N1 #12 C3 #5 4.177 -0.068 0.057 -0.126 6.565 4.115 0.069
N2 #13 CL1 #2 3.003 2.106 3.876 -1.770 8.662 3.995 0.139
N2 #13 C5 #7 3.736 -0.042 0.190 -0.232 5.920 4.055 0.068
N2 #13 C6 #8 4.248 -0.063 0.037 -0.100 6.954 4.055 0.068
N2 #13 C7 #9 3.758 -0.046 0.177 -0.223 5.887 4.055 0.068
N2 #13 C9 #11 3.123 0.435 1.040 -0.605 -10.832 3.914 0.070
N2 #13 N1 #12 2.930 1.337 2.348 -1.011 -41.898 3.962 0.072
O1 #14 S1 #1 4.535 -0.089 0.030 -0.119 12.467 4.075 0.120
O1 #14 CL1 #2 4.056 -0.126 0.078 -0.204 7.443 3.888 0.135
O1 #14 C2 #4 2.779 2.188 3.446 -1.258 -9.203 3.955 0.064
O1 #14 C3 #5 3.737 -0.055 0.132 -0.186 -4.559 3.955 0.064
O1 #14 C4 #6 4.326 -0.051 0.020 -0.071 -6.985 3.955 0.064
O1 #14 N2 #13 2.631 2.607 4.070 -1.462 38.638 3.767 0.072
O2 #15 S1 #1 4.849 -0.064 0.012 -0.076 11.666 4.075 0.120
O2 #15 C2 #4 3.514 0.002 0.279 -0.278 -7.304 3.955 0.064
O2 #15 N2 #13 4.155 -0.056 0.020 -0.076 24.639 3.767 0.072
H1 #16 S1 #1 2.778 1.412 2.248 -0.836 -4.373 3.929 0.044
H1 #16 N2 #13 3.441 -0.028 0.046 -0.075 -6.421 3.563 0.030
H1 #16 O1 #14 3.199 -0.030 0.066 -0.096 -5.978 3.368 0.034
H1 #16 O2 #15 2.355 1.230 1.923 -0.693 -8.076 3.368 0.034
H5 #17 CL1 #2 2.819 0.693 1.318 -0.625 -2.304 3.713 0.053
H5 #17 C3 #5 3.436 -0.009 0.084 -0.094 1.072 3.793 0.025
H5 #17 C7 #9 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H5 #17 C8 #10 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #18 C3 #5 3.917 -0.024 0.016 -0.040 1.256 3.793 0.025
H6 #18 C4 #6 3.402 -0.005 0.095 -0.100 1.915 3.793 0.025
H6 #18 C8 #10 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025
H6 #18 H5 #17 2.477 0.056 0.196 -0.140 2.218 2.970 0.022
H7 #19 C3 #5 3.420 -0.007 0.089 -0.096 1.077 3.793 0.025
H7 #19 C4 #6 3.865 -0.024 0.019 -0.043 2.252 3.793 0.025
H7 #19 C5 #7 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H7 #19 H6 #18 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H8 #20 S1 #1 2.826 1.161 1.910 -0.749 -5.733 3.929 0.044
H8 #20 C1 #3 3.892 -0.024 0.018 -0.042 0.687 3.793 0.025
H8 #20 C2 #4 2.834 0.403 0.727 -0.325 3.472 3.793 0.025
H8 #20 C4 #6 3.405 -0.005 0.094 -0.099 1.914 3.793 0.025
H8 #20 C5 #7 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H8 #20 C6 #8 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025
H8 #20 C9 #11 3.659 -0.028 0.023 -0.050 3.089 3.599 0.028
H8 #20 N2 #13 2.754 0.305 0.620 -0.315 -7.993 3.563 0.030
H8 #20 H7 #19 2.442 0.077 0.230 -0.154 2.249 2.970 0.022
H19 #21 C2 #4 3.726 -0.024 0.031 -0.055 0.000 3.793 0.025
H29 #22 C1 #3 3.701 -0.024 0.034 -0.058 0.000 3.793 0.025
H29 #22 C2 #4 2.873 0.335 0.632 -0.297 0.000 3.793 0.025
H29 #22 C3 #5 3.939 -0.023 0.015 -0.038 0.000 3.793 0.025
H29 #22 N2 #13 3.194 -0.005 0.116 -0.121 0.000 3.563 0.030
H39 #23 C2 #4 3.024 0.155 0.369 -0.214 0.000 3.793 0.025
H39 #23 C3 #5 2.979 0.198 0.434 -0.236 0.000 3.793 0.025
H39 #23 C4 #6 3.706 -0.024 0.033 -0.057 0.000 3.793 0.025
H39 #23 C7 #9 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025
H39 #23 C8 #10 3.186 0.053 0.206 -0.153 0.000 3.793 0.025
H39 #23 N2 #13 2.922 0.111 0.327 -0.216 0.000 3.563 0.030
H2 #24 CL1 #2 2.607 -0.032 0.046 -0.078 -8.849 2.681 0.032
H2 #24 C1 #3 2.598 0.383 0.742 -0.360 2.046 3.403 0.031
H2 #24 C4 #6 2.580 0.423 0.800 -0.377 6.705 3.403 0.031
H2 #24 C8 #10 3.248 -0.028 0.057 -0.085 -4.531 3.403 0.031
H2 #24 N1 #12 2.552 0.377 0.749 -0.372 42.661 3.321 0.034
H2 #24 O1 #14 1.868 0.295 0.537 -0.242 -36.003 2.494 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-PHENYLSULFONYL-PYRROLE 981051411
New Structure Name/Conformational Index: DUPTAJ
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYL C2 #2 C5A C3 #3 C5B C4 #4 C5B
C5 #5 C5A S6 #6 SO2N O7 #7 O2S O8 #8 O2S
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 CB H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H10 #19 HC H11 #20 HC
H12 #21 HC H13 #22 HC H14 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 39 C2 #2 63 C3 #3 64 C4 #4 64
C5 #5 63 S6 #6 18 O7 #7 32 O8 #8 32
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 37 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H10 #19 5 H11 #20 5
H12 #21 5 H13 #22 5 H14 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 S6 #6 0.000 O7 #7 0.000 O8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H10 #19 0.000 H11 #20 0.000
H12 #21 0.000 H13 #22 0.000 H14 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 0.317 C2 #2 -0.302 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.302 S6 #6 1.295 O7 #7 -0.650 O8 #8 -0.650
C9 #9 -0.009 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150
C13 #13 -0.150 C14 #14 -0.150 H2 #15 0.150 H3 #16 0.150
H4 #17 0.150 H5 #18 0.150 H10 #19 0.150 H11 #20 0.150
H12 #21 0.150 H13 #22 0.150 H14 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 113.43680
Bond Stretching 1.25562
Angle Bending 6.64220
Out-of-Plane Bending 0.10151
Stretch-Bend 0.48314
Bond Torsion
Rotatable Bonds -2.71450
Ring Bonds 0.31949
Total Torsion -2.39501
Nonbonded
vdW Repulsion 38.15341
vdW Attraction -21.60694
Net vdW 16.54647
Electrostatic 90.80288
RMS gradient = 2.81E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 39 63 0 1.371 1.364 0.007 0.020 6.301
N1 #1 C5 #5 39 63 0 1.371 1.364 0.007 0.021 6.301
N1 #1 S6 #6 39 18 0 1.702 1.693 0.009 0.020 3.504
C2 #2 C3 #3 63 64 0 1.380 1.377 0.003 0.004 7.118
C2 #2 H2 #15 63 5 0 1.083 1.080 0.003 0.003 5.531
C3 #3 C4 #4 64 64 0 1.420 1.418 0.002 0.001 4.313
C3 #3 H3 #16 64 5 0 1.083 1.080 0.003 0.004 5.506
C4 #4 C5 #5 64 63 0 1.380 1.377 0.003 0.004 7.118
C4 #4 H4 #17 64 5 0 1.083 1.080 0.003 0.004 5.506
C5 #5 H5 #18 63 5 0 1.083 1.080 0.003 0.003 5.531
S6 #6 O7 #7 18 32 0 1.451 1.450 0.001 0.001 10.748
S6 #6 O8 #8 18 32 0 1.451 1.450 0.001 0.000 10.748
S6 #6 C9 #9 18 37 0 1.771 1.770 0.001 0.000 3.281
C9 #9 C10 #10 37 37 0 1.398 1.374 0.024 0.223 5.573
C9 #9 C14 #14 37 37 0 1.398 1.374 0.024 0.222 5.573
C10 #10 C11 #11 37 37 0 1.395 1.374 0.021 0.163 5.573
C10 #10 H10 #19 37 5 0 1.088 1.084 0.004 0.006 5.306
C11 #11 C12 #12 37 37 0 1.396 1.374 0.022 0.186 5.573
C11 #11 H11 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C12 #12 C13 #13 37 37 0 1.396 1.374 0.022 0.185 5.573
C12 #12 H12 #21 37 5 0 1.088 1.084 0.004 0.005 5.306
C13 #13 C14 #14 37 37 0 1.395 1.374 0.021 0.164 5.573
C13 #13 H13 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C14 #14 H14 #23 37 5 0 1.088 1.084 0.004 0.006 5.306
TOTAL BOND STRAIN ENERGY = 1.2556
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 63 39 63 0 110.455 109.599 0.856 0.018 1.152
C2 N1 #1 S6 63 39 18 0 124.405 117.061 7.344 1.243 1.108
C5 N1 #1 S6 63 39 18 0 124.401 117.061 7.340 1.241 1.108
N1 C2 #2 C3 39 63 64 0 107.192 107.255 -0.063 0.000 0.813
N1 C2 #2 H2 39 63 5 0 121.445 121.127 0.318 0.001 0.617
C3 C2 #2 H2 64 63 5 0 131.354 131.721 -0.367 0.002 0.577
C2 C3 #3 C4 63 64 64 0 107.543 108.239 -0.696 0.009 0.866
C2 C3 #3 H3 63 64 5 0 125.719 126.170 -0.451 0.002 0.501
C4 C3 #3 H3 64 64 5 0 126.735 127.405 -0.670 0.005 0.546
C3 C4 #4 C5 64 64 63 0 107.547 108.239 -0.692 0.009 0.866
C3 C4 #4 H4 64 64 5 0 126.728 127.405 -0.677 0.006 0.546
C5 C4 #4 H4 63 64 5 0 125.723 126.170 -0.447 0.002 0.501
N1 C5 #5 C4 39 63 64 0 107.189 107.255 -0.066 0.000 0.813
N1 C5 #5 H5 39 63 5 0 121.450 121.127 0.323 0.001 0.617
C4 C5 #5 H5 64 63 5 0 131.351 131.721 -0.370 0.002 0.577
N1 S6 #6 O7 39 18 32 0 105.849 101.600 4.249 0.693 1.804
N1 S6 #6 O8 39 18 32 0 105.845 101.600 4.245 0.692 1.804
N1 S6 #6 C9 39 18 37 0 103.220 99.854 3.366 0.341 1.404
O7 S6 #6 O8 32 18 32 0 122.319 120.924 1.395 0.066 1.569
O7 S6 #6 C9 32 18 37 0 108.943 105.280 3.663 0.429 1.497
O8 S6 #6 C9 32 18 37 0 108.945 105.280 3.665 0.430 1.497
S6 C9 #9 C10 18 37 37 0 119.603 113.991 5.612 0.683 1.029
S6 C9 #9 C14 18 37 37 0 119.607 113.991 5.616 0.684 1.029
C10 C9 #9 C14 37 37 37 0 120.779 119.977 0.802 0.009 0.669
C9 C10 #10 C11 37 37 37 0 119.407 119.977 -0.570 0.005 0.669
C9 C10 #10 H10 37 37 5 0 121.048 120.571 0.477 0.003 0.563
C11 C10 #10 H10 37 37 5 0 119.544 120.571 -1.027 0.013 0.563
C10 C11 #11 C12 37 37 37 0 120.057 119.977 0.080 0.000 0.669
C10 C11 #11 H11 37 37 5 0 120.035 120.571 -0.536 0.004 0.563
C12 C11 #11 H11 37 37 5 0 119.907 120.571 -0.664 0.005 0.563
C11 C12 #12 C13 37 37 37 0 120.285 119.977 0.308 0.001 0.669
C11 C12 #12 H12 37 37 5 0 119.859 120.571 -0.712 0.006 0.563
C13 C12 #12 H12 37 37 5 0 119.855 120.571 -0.716 0.006 0.563
C12 C13 #13 C14 37 37 37 0 120.057 119.977 0.080 0.000 0.669
C12 C13 #13 H13 37 37 5 0 119.910 120.571 -0.661 0.005 0.563
C14 C13 #13 H13 37 37 5 0 120.032 120.571 -0.539 0.004 0.563
C9 C14 #14 C13 37 37 37 0 119.407 119.977 -0.570 0.005 0.669
C9 C14 #14 H14 37 37 5 0 121.046 120.571 0.475 0.003 0.563
C13 C14 #14 H14 37 37 5 0 119.546 120.571 -1.025 0.013 0.563
TOTAL ANGLE STRAIN ENERGY = 6.6422
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 63 39 63 0 110.455 0.856 0.007 0.007 0.469
C5 N1 #1 C2 63 39 63 0 110.455 0.856 0.007 0.007 0.469
C2 N1 #1 S6 63 39 18 0 124.405 7.344 0.007 0.037 0.300
S6 N1 #1 C2 18 39 63 0 124.405 7.344 0.009 0.082 0.500
C5 N1 #1 S6 63 39 18 0 124.401 7.340 0.007 0.038 0.300
S6 N1 #1 C5 18 39 63 0 124.401 7.340 0.009 0.082 0.500
N1 C2 #2 C3 39 63 64 0 107.192 -0.063 0.007 0.000 0.422
C3 C2 #2 N1 64 63 39 0 107.192 -0.063 0.003 0.000 0.409
N1 C2 #2 H2 39 63 5 0 121.445 0.318 0.007 0.004 0.654
H2 C2 #2 N1 5 63 39 0 121.445 0.318 0.003 0.000 0.009
C3 C2 #2 H2 64 63 5 0 131.354 -0.367 0.003 -0.001 0.370
H2 C2 #2 C3 5 63 64 0 131.354 -0.367 0.003 0.000 0.055
C2 C3 #3 C4 63 64 64 0 107.543 -0.696 0.003 -0.001 0.206
C4 C3 #3 C2 64 64 63 0 107.543 -0.696 0.002 0.000 0.030
C2 C3 #3 H3 63 64 5 0 125.719 -0.451 0.003 -0.001 0.345
H3 C3 #3 C2 5 64 63 0 125.719 -0.451 0.003 0.000 0.086
C4 C3 #3 H3 64 64 5 0 126.735 -0.670 0.002 -0.001 0.369
H3 C3 #3 C4 5 64 64 0 126.735 -0.670 0.003 0.000 0.085
C3 C4 #4 C5 64 64 63 0 107.547 -0.692 0.002 0.000 0.030
C5 C4 #4 C3 63 64 64 0 107.547 -0.692 0.003 -0.001 0.206
C3 C4 #4 H4 64 64 5 0 126.728 -0.677 0.002 -0.001 0.369
H4 C4 #4 C3 5 64 64 0 126.728 -0.677 0.003 0.000 0.085
C5 C4 #4 H4 63 64 5 0 125.723 -0.447 0.003 -0.001 0.345
H4 C4 #4 C5 5 64 63 0 125.723 -0.447 0.003 0.000 0.086
N1 C5 #5 C4 39 63 64 0 107.189 -0.066 0.007 0.000 0.422
C4 C5 #5 N1 64 63 39 0 107.189 -0.066 0.003 0.000 0.409
N1 C5 #5 H5 39 63 5 0 121.450 0.323 0.007 0.004 0.654
H5 C5 #5 N1 5 63 39 0 121.450 0.323 0.003 0.000 0.009
C4 C5 #5 H5 64 63 5 0 131.351 -0.370 0.003 -0.001 0.370
H5 C5 #5 C4 5 63 64 0 131.351 -0.370 0.003 0.000 0.055
N1 S6 #6 O7 39 18 32 0 105.849 4.249 0.009 0.029 0.300
O7 S6 #6 N1 32 18 39 0 105.849 4.249 0.001 0.003 0.300
N1 S6 #6 O8 39 18 32 0 105.845 4.245 0.009 0.029 0.300
O8 S6 #6 N1 32 18 39 0 105.845 4.245 0.001 0.003 0.300
N1 S6 #6 C9 39 18 37 0 103.220 3.366 0.009 0.023 0.300
C9 S6 #6 N1 37 18 39 0 103.220 3.366 0.001 0.003 0.300
O7 S6 #6 O8 32 18 32 0 122.319 1.395 0.001 0.001 0.404
O8 S6 #6 O7 32 18 32 0 122.319 1.395 0.001 0.001 0.404
O7 S6 #6 C9 32 18 37 0 108.943 3.663 0.001 0.002 0.300
C9 S6 #6 O7 37 18 32 0 108.943 3.663 0.001 0.003 0.300
O8 S6 #6 C9 32 18 37 0 108.945 3.665 0.001 0.002 0.300
C9 S6 #6 O8 37 18 32 0 108.945 3.665 0.001 0.003 0.300
S6 C9 #9 C10 18 37 37 0 119.603 5.612 0.001 0.008 0.500
C10 C9 #9 S6 37 37 18 0 119.603 5.612 0.024 0.102 0.300
S6 C9 #9 C14 18 37 37 0 119.607 5.616 0.001 0.008 0.500
C14 C9 #9 S6 37 37 18 0 119.607 5.616 0.024 0.102 0.300
C10 C9 #9 C14 37 37 37 0 120.779 0.802 0.024 -0.020 -0.411
C14 C9 #9 C10 37 37 37 0 120.779 0.802 0.024 -0.020 -0.411
C9 C10 #10 C11 37 37 37 0 119.407 -0.570 0.024 0.014 -0.411
C11 C10 #10 C9 37 37 37 0 119.407 -0.570 0.021 0.012 -0.411
C9 C10 #10 H10 37 37 5 0 121.048 0.477 0.024 0.007 0.250
H10 C10 #10 C9 5 37 37 0 121.048 0.477 0.004 0.001 0.279
C11 C10 #10 H10 37 37 5 0 119.544 -1.027 0.021 -0.013 0.250
H10 C10 #10 C11 5 37 37 0 119.544 -1.027 0.004 -0.003 0.279
C10 C11 #11 C12 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411
C12 C11 #11 C10 37 37 37 0 120.057 0.080 0.022 -0.002 -0.411
C10 C11 #11 H11 37 37 5 0 120.035 -0.536 0.021 -0.007 0.250
H11 C11 #11 C10 5 37 37 0 120.035 -0.536 0.004 -0.001 0.279
C12 C11 #11 H11 37 37 5 0 119.907 -0.664 0.022 -0.009 0.250
H11 C11 #11 C12 5 37 37 0 119.907 -0.664 0.004 -0.002 0.279
C11 C12 #12 C13 37 37 37 0 120.285 0.308 0.022 -0.007 -0.411
C13 C12 #12 C11 37 37 37 0 120.285 0.308 0.022 -0.007 -0.411
C11 C12 #12 H12 37 37 5 0 119.859 -0.712 0.022 -0.010 0.250
H12 C12 #12 C11 5 37 37 0 119.859 -0.712 0.004 -0.002 0.279
C13 C12 #12 H12 37 37 5 0 119.855 -0.716 0.022 -0.010 0.250
H12 C12 #12 C13 5 37 37 0 119.855 -0.716 0.004 -0.002 0.279
C12 C13 #13 C14 37 37 37 0 120.057 0.080 0.022 -0.002 -0.411
C14 C13 #13 C12 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411
C12 C13 #13 H13 37 37 5 0 119.910 -0.661 0.022 -0.009 0.250
H13 C13 #13 C12 5 37 37 0 119.910 -0.661 0.004 -0.002 0.279
C14 C13 #13 H13 37 37 5 0 120.032 -0.539 0.021 -0.007 0.250
H13 C13 #13 C14 5 37 37 0 120.032 -0.539 0.004 -0.001 0.279
C9 C14 #14 C13 37 37 37 0 119.407 -0.570 0.024 0.014 -0.411
C13 C14 #14 C9 37 37 37 0 119.407 -0.570 0.021 0.012 -0.411
C9 C14 #14 H14 37 37 5 0 121.046 0.475 0.024 0.007 0.250
H14 C14 #14 C9 5 37 37 0 121.046 0.475 0.004 0.001 0.279
C13 C14 #14 H14 37 37 5 0 119.546 -1.025 0.021 -0.013 0.250
H14 C14 #14 C13 5 37 37 0 119.546 -1.025 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4831
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 S6 #6 63 39 63 18 -7.823 0.027 0.020
C2 N1 S6 C5 #5 63 39 18 63 8.892 0.035 0.020
C5 N1 S6 C2 #2 63 39 18 63 -8.892 0.035 0.020
N1 C2 C3 H2 #15 39 63 64 5 -0.833 0.000 0.019
N1 C2 H2 C3 #3 39 63 5 64 0.933 0.000 0.019
C3 C2 H2 N1 #1 64 63 5 39 -1.060 0.000 0.019
C2 C3 C4 H3 #16 63 64 64 5 0.394 0.000 0.006
C2 C3 H3 C4 #4 63 64 5 64 -0.463 0.000 0.006
C4 C3 H3 C2 #2 64 64 5 63 0.469 0.000 0.006
C3 C4 C5 H4 #17 64 64 63 5 0.397 0.000 0.006
C3 C4 H4 C5 #5 64 64 5 63 -0.472 0.000 0.006
C5 C4 H4 C3 #3 63 64 5 64 0.466 0.000 0.006
N1 C5 C4 H5 #18 39 63 64 5 0.835 0.000 0.019
N1 C5 H5 C4 #4 39 63 5 64 -0.935 0.000 0.019
C4 C5 H5 N1 #1 64 63 5 39 1.062 0.000 0.019
S6 C9 C10 C14 #14 18 37 37 37 -1.028 0.001 0.035
S6 C9 C14 C10 #10 18 37 37 37 1.028 0.001 0.035
C10 C9 C14 S6 #6 37 37 37 18 -1.040 0.001 0.035
C9 C10 C11 H10 #19 37 37 37 5 0.274 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 -0.278 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 0.274 0.000 0.015
C10 C11 C12 H11 #20 37 37 37 5 0.304 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 -0.304 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 0.304 0.000 0.015
C11 C12 C13 H12 #21 37 37 37 5 0.401 0.000 0.015
C11 C12 H12 C13 #13 37 37 5 37 -0.399 0.000 0.015
C13 C12 H12 C11 #11 37 37 5 37 0.399 0.000 0.015
C12 C13 C14 H13 #22 37 37 37 5 0.311 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 -0.310 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 0.311 0.000 0.015
C9 C14 C13 H14 #23 37 37 37 5 -0.269 0.000 0.015
C9 C14 H14 C13 #13 37 37 5 37 0.273 0.000 0.015
C13 C14 H14 C9 #9 37 37 5 37 -0.269 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1015
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 39 63 64 64 0 -1.622 0.006 0.000 7.000 0.000
N1 C2 #2 C3 #3 H3 39 63 64 5 0 178.864 0.003 0.000 7.000 0.000
N1 C5 #5 C4 #4 C3 39 63 64 64 0 1.624 0.006 0.000 7.000 0.000
N1 C5 #5 C4 #4 H4 39 63 64 5 0 -178.865 0.003 0.000 7.000 0.000
N1 S6 #6 C9 #9 C10 39 18 37 37 0 90.590 -0.643 0.000 -0.760 0.227
N1 S6 #6 C9 #9 C14 39 18 37 37 0 -90.592 -0.643 0.000 -0.760 0.227
C2 N1 #1 C5 #5 C4 63 39 63 64 0 -2.714 0.009 0.000 4.000 0.000
C2 N1 #1 C5 #5 H5 63 39 63 5 0 178.265 0.004 0.000 4.000 0.000
C2 N1 #1 S6 #6 O7 63 39 18 32 0 160.984 0.228 0.000 0.687 0.680
C2 N1 #1 S6 #6 O8 63 39 18 32 0 29.814 0.513 0.000 0.687 0.680
C2 N1 #1 S6 #6 C9 63 39 18 37 0 -84.601 -0.380 0.000 -0.513 0.357
C2 C3 #3 C4 #4 C5 63 64 64 63 0 -0.001 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 63 64 64 5 0 -179.506 0.001 0.000 7.000 0.000
C3 C2 #2 N1 #1 C5 64 63 39 63 0 2.713 0.009 0.000 4.000 0.000
C3 C2 #2 N1 #1 S6 64 63 39 18 0 173.217 0.056 0.000 4.000 0.000
C3 C4 #4 C5 #5 H5 64 64 63 5 0 -179.488 0.001 0.000 7.000 0.000
C4 C3 #3 C2 #2 H2 64 64 63 5 0 179.488 0.001 0.000 7.000 0.000
C4 C5 #5 N1 #1 S6 64 63 39 18 0 -173.218 0.056 0.000 4.000 0.000
C5 N1 #1 C2 #2 H2 63 39 63 5 0 -178.263 0.004 0.000 4.000 0.000
C5 N1 #1 S6 #6 O7 63 39 18 32 0 -29.813 0.513 0.000 0.687 0.680
C5 N1 #1 S6 #6 O8 63 39 18 32 0 -160.983 0.228 0.000 0.687 0.680
C5 N1 #1 S6 #6 C9 63 39 18 37 0 84.601 -0.380 0.000 -0.513 0.357
C5 C4 #4 C3 #3 H3 63 64 64 5 0 179.507 0.001 0.000 7.000 0.000
S6 N1 #1 C2 #2 H2 18 39 63 5 0 -7.759 0.073 0.000 4.000 0.000
S6 N1 #1 C5 #5 H5 18 39 63 5 0 7.760 0.073 0.000 4.000 0.000
S6 C9 #9 C10 #10 C11 18 37 37 37 0 179.838 0.000 0.000 7.000 0.000
S6 C9 #9 C10 #10 H10 18 37 37 5 0 0.158 0.000 0.000 7.000 0.000
S6 C9 #9 C14 #14 C13 18 37 37 37 0 -179.841 0.000 0.000 7.000 0.000
S6 C9 #9 C14 #14 H14 18 37 37 5 0 -0.154 0.000 0.000 7.000 0.000
O7 S6 #6 C9 #9 C10 32 18 37 37 0 -157.247 -0.343 -0.173 -0.965 -0.610
O7 S6 #6 C9 #9 C14 32 18 37 37 0 21.571 -0.733 -0.173 -0.965 -0.610
O8 S6 #6 C9 #9 C10 32 18 37 37 0 -21.568 -0.733 -0.173 -0.965 -0.610
O8 S6 #6 C9 #9 C14 32 18 37 37 0 157.250 -0.343 -0.173 -0.965 -0.610
C9 C10 #10 C11 #11 C12 37 37 37 37 0 -0.378 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 179.973 0.000 0.000 7.000 0.000
C9 C14 #14 C13 #13 C12 37 37 37 37 0 0.383 0.000 0.000 7.000 0.000
C9 C14 #14 C13 #13 H13 37 37 37 5 0 -179.976 0.000 0.000 7.000 0.000
C10 C9 #9 C14 #14 C13 37 37 37 37 0 -1.037 0.002 0.000 7.000 0.000
C10 C9 #9 C14 #14 H14 37 37 37 5 0 178.649 0.004 0.000 7.000 0.000
C10 C11 #11 C12 #12 C13 37 37 37 37 0 -0.264 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 H12 37 37 37 5 0 -179.802 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 C14 37 37 37 37 0 1.034 0.002 0.000 7.000 0.000
C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.262 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 -179.380 0.001 0.000 7.000 0.000
C12 C11 #11 C10 #10 H10 37 37 37 5 0 179.307 0.001 0.000 7.000 0.000
C12 C13 #13 C14 #14 H14 37 37 37 5 0 -179.308 0.001 0.000 7.000 0.000
C13 C12 #12 C11 #11 H11 37 37 37 5 0 179.385 0.001 0.000 7.000 0.000
C14 C9 #9 C10 #10 H10 37 37 37 5 0 -178.646 0.004 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 37 37 37 5 0 179.800 0.000 0.000 7.000 0.000
H2 C2 #2 C3 #3 H3 5 63 64 5 0 -0.027 0.000 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 64 64 5 0 0.002 0.000 0.000 7.000 0.000
H4 C4 #4 C5 #5 H5 5 64 63 5 0 0.023 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 -0.342 0.000 0.000 7.000 0.000
H11 C11 #11 C12 #12 H12 5 37 37 5 0 -0.153 0.000 0.000 7.000 0.000
H12 C12 #12 C13 #13 H13 5 37 37 5 0 0.158 0.000 0.000 7.000 0.000
H13 C13 #13 C14 #14 H14 5 37 37 5 0 0.333 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -2.3950
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
104.635 16.546 38.153 -21.607 90.803 -2.715
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S6 #6 C3 #3 3.859 -0.110 0.287 -0.396 -12.376 4.100 0.133
S6 #6 C4 #4 3.859 -0.110 0.287 -0.396 -12.376 4.100 0.133
O7 #7 C2 #2 3.803 -0.060 0.106 -0.166 12.671 3.955 0.064
O7 #7 C4 #4 4.296 -0.053 0.022 -0.075 7.451 3.955 0.064
O7 #7 C5 #5 2.956 1.048 1.895 -0.847 16.240 3.955 0.064
O8 #8 C2 #2 2.956 1.048 1.895 -0.847 16.241 3.955 0.064
O8 #8 C3 #3 4.296 -0.053 0.022 -0.075 7.451 3.955 0.064
O8 #8 C5 #5 3.803 -0.060 0.106 -0.166 12.672 3.955 0.064
C9 #9 C2 #2 3.491 0.183 0.629 -0.446 0.191 4.193 0.068
C9 #9 C3 #3 4.509 -0.058 0.026 -0.084 0.098 4.193 0.068
C9 #9 C4 #4 4.509 -0.058 0.026 -0.084 0.098 4.193 0.068
C9 #9 C5 #5 3.491 0.183 0.629 -0.446 0.191 4.193 0.068
C10 #10 N1 #1 3.520 0.073 0.442 -0.369 -3.319 4.095 0.069
C10 #10 C2 #2 3.815 -0.030 0.221 -0.251 3.887 4.193 0.068
C10 #10 C5 #5 4.475 -0.059 0.029 -0.088 3.320 4.193 0.068
C10 #10 O7 #7 3.878 -0.064 0.083 -0.146 6.182 3.955 0.064
C10 #10 O8 #8 2.976 0.959 1.769 -0.811 8.024 3.955 0.064
C11 #11 N1 #1 4.721 -0.043 0.011 -0.054 -3.312 4.095 0.069
C11 #11 S6 #6 4.042 -0.133 0.160 -0.293 -11.823 4.100 0.133
C11 #11 O8 #8 4.357 -0.050 0.018 -0.068 7.347 3.955 0.064
C12 #12 S6 #6 4.551 -0.100 0.034 -0.134 -14.019 4.100 0.133
C12 #12 C9 #9 2.780 4.163 6.077 -1.914 0.119 4.193 0.068
C13 #13 N1 #1 4.721 -0.043 0.011 -0.054 -3.312 4.095 0.069
C13 #13 S6 #6 4.042 -0.133 0.160 -0.293 -11.823 4.100 0.133
C13 #13 O7 #7 4.357 -0.050 0.018 -0.068 7.347 3.955 0.064
C13 #13 C10 #10 2.798 3.910 5.746 -1.836 1.967 4.193 0.068
C14 #14 N1 #1 3.520 0.073 0.442 -0.369 -3.319 4.095 0.069
C14 #14 C2 #2 4.475 -0.059 0.029 -0.088 3.320 4.193 0.068
C14 #14 C5 #5 3.815 -0.030 0.221 -0.251 3.887 4.193 0.068
C14 #14 O7 #7 2.976 0.958 1.769 -0.811 8.023 3.955 0.064
C14 #14 O8 #8 3.878 -0.064 0.083 -0.146 6.182 3.955 0.064
C14 #14 C11 #11 2.798 3.909 5.746 -1.836 1.967 4.193 0.068
H2 #15 C4 #4 3.326 0.009 0.125 -0.116 -1.660 3.793 0.025
H2 #15 C5 #5 3.272 0.023 0.151 -0.129 -3.392 3.793 0.025
H2 #15 S6 #6 2.941 0.275 0.710 -0.435 16.176 3.643 0.054
H2 #15 O8 #8 2.660 0.253 0.572 -0.318 -11.946 3.368 0.034
H2 #15 C9 #9 3.630 -0.023 0.043 -0.065 -0.122 3.793 0.025
H2 #15 C10 #10 3.610 -0.022 0.046 -0.068 -2.042 3.793 0.025
H3 #16 N1 #1 3.261 -0.006 0.109 -0.115 3.579 3.633 0.028
H3 #16 C5 #5 3.307 0.014 0.133 -0.120 -3.356 3.793 0.025
H3 #16 H2 #15 2.728 -0.013 0.063 -0.075 2.017 2.970 0.022
H4 #17 N1 #1 3.261 -0.006 0.109 -0.115 3.579 3.633 0.028
H4 #17 C2 #2 3.307 0.014 0.133 -0.120 -3.356 3.793 0.025
H4 #17 H3 #16 2.716 -0.011 0.066 -0.077 2.026 2.970 0.022
H5 #18 C2 #2 3.272 0.023 0.151 -0.129 -3.392 3.793 0.025
H5 #18 C3 #3 3.326 0.009 0.125 -0.116 -1.660 3.793 0.025
H5 #18 S6 #6 2.941 0.275 0.710 -0.435 16.175 3.643 0.054
H5 #18 O7 #7 2.660 0.253 0.571 -0.318 -11.946 3.368 0.034
H5 #18 C9 #9 3.631 -0.023 0.043 -0.065 -0.122 3.793 0.025
H5 #18 C14 #14 3.610 -0.022 0.046 -0.068 -2.041 3.793 0.025
H5 #18 H4 #17 2.728 -0.013 0.063 -0.075 2.017 2.970 0.022
H10 #19 N1 #1 3.589 -0.028 0.033 -0.061 4.342 3.633 0.028
H10 #19 C2 #2 3.584 -0.021 0.050 -0.071 -4.134 3.793 0.025
H10 #19 S6 #6 2.899 0.354 0.831 -0.478 16.407 3.643 0.054
H10 #19 O8 #8 2.607 0.345 0.707 -0.362 -12.184 3.368 0.034
H10 #19 C12 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H10 #19 C13 #13 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H10 #19 C14 #14 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H10 #19 H2 #15 3.084 -0.020 0.013 -0.034 2.384 2.970 0.022
H11 #20 C9 #9 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025
H11 #20 C13 #13 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H11 #20 C14 #14 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H11 #20 H10 #19 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H12 #21 C9 #9 3.868 -0.024 0.019 -0.043 -0.114 3.793 0.025
H12 #21 C10 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #21 C14 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #21 H11 #20 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H13 #22 C9 #9 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025
H13 #22 C10 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H13 #22 C11 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H13 #22 H12 #21 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H14 #23 N1 #1 3.589 -0.028 0.033 -0.061 4.342 3.633 0.028
H14 #23 C5 #5 3.584 -0.021 0.050 -0.071 -4.134 3.793 0.025
H14 #23 S6 #6 2.899 0.354 0.832 -0.478 16.407 3.643 0.054
H14 #23 O7 #7 2.607 0.345 0.707 -0.362 -12.184 3.368 0.034
H14 #23 C10 #10 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H14 #23 C11 #11 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H14 #23 C12 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H14 #23 H5 #18 3.084 -0.020 0.013 -0.034 2.384 2.970 0.022
H14 #23 H13 #22 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,5,5-TRIMETHYL-3-PYRAZOLINE N,N'-DIOXIDE 981051411
New Structure Name/Conformational Index: DURDID
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C C2 #2 C=C C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR N1 #7 N2OX N2 #8 N2OX
O1 #9 OXN O2 #10 OXN H21 #11 HC H41 #12 HC
H42 #13 HC H43 #14 HC H51 #15 HC H52 #16 HC
H53 #17 HC H61 #18 HC H62 #19 HC H63 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 C2 #2 2 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 N1 #7 67 N2 #8 67
O1 #9 32 O2 #10 32 H21 #11 5 H41 #12 5
H42 #13 5 H43 #14 5 H51 #15 5 H52 #16 5
H53 #17 5 H61 #18 5 H62 #19 5 H63 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 N2 #8 0.000
O1 #9 0.000 O2 #10 0.000 H21 #11 0.000 H41 #12 0.000
H42 #13 0.000 H43 #14 0.000 H51 #15 0.000 H52 #16 0.000
H53 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.174 C2 #2 -0.288 C3 #3 0.237 C4 #4 0.138
C5 #5 0.000 C6 #6 0.000 N1 #7 0.534 N2 #8 0.669
O1 #9 -0.633 O2 #10 -0.633 H21 #11 0.150 H41 #12 0.000
H42 #13 0.000 H43 #14 0.000 H51 #15 0.000 H52 #16 0.000
H53 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 71.65296
Bond Stretching 0.90422
Angle Bending 11.79300
Out-of-Plane Bending 0.00000
Stretch-Bend 0.47914
Bond Torsion
Rotatable Bonds -1.66252
Ring Bonds -1.60566
Total Torsion -3.26818
Nonbonded
vdW Repulsion 23.12479
vdW Attraction -15.15779
Net vdW 7.96700
Electrostatic 53.77778
RMS gradient = 2.47E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 2 2 0 1.333 1.333 0.000 0.000 9.505
C1 #1 C4 #4 2 1 0 1.475 1.482 -0.007 0.018 4.539
C1 #1 N2 #8 2 67 1 1.442 1.432 0.010 0.036 4.685
C2 #2 C3 #3 2 1 0 1.501 1.482 0.019 0.109 4.539
C2 #2 H21 #11 2 5 0 1.082 1.083 -0.001 0.000 5.170
C3 #3 C5 #5 1 1 0 1.523 1.508 0.015 0.070 4.258
C3 #3 C6 #6 1 1 0 1.523 1.508 0.015 0.071 4.258
C3 #3 N1 #7 1 67 0 1.487 1.459 0.028 0.217 4.188
C4 #4 H41 #12 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #4 H42 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #4 H43 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H51 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H52 #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #5 H53 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H61 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H62 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H63 #20 1 5 0 1.097 1.093 0.004 0.004 4.766
N1 #7 N2 #8 67 67 0 1.307 1.280 0.027 0.306 6.085
N1 #7 O1 #9 67 32 0 1.277 1.269 0.008 0.037 7.926
N2 #8 O2 #10 67 32 0 1.274 1.269 0.005 0.015 7.926
TOTAL BOND STRAIN ENERGY = 0.9042
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 2 2 1 0 134.089 122.141 11.948 1.928 0.672
C2 C1 #1 N2 2 2 67 1 108.399 112.136 -3.737 0.356 1.132
C4 C1 #1 N2 1 2 67 1 117.512 110.185 7.327 1.245 1.115
C1 C2 #2 C3 2 2 1 0 110.062 122.141 -12.079 2.331 0.672
C1 C2 #2 H21 2 2 5 0 125.414 121.004 4.410 0.221 0.535
C3 C2 #2 H21 1 2 5 0 124.524 120.108 4.416 0.185 0.446
C2 C3 #3 C5 2 1 1 0 112.787 109.445 3.342 0.176 0.736
C2 C3 #3 C6 2 1 1 0 112.782 109.445 3.337 0.175 0.736
C2 C3 #3 N1 2 1 67 0 100.930 104.687 -3.757 0.389 1.224
C5 C3 #3 C6 1 1 1 0 113.242 109.608 3.634 0.240 0.851
C5 C3 #3 N1 1 1 67 0 108.075 104.557 3.518 0.322 1.216
C6 C3 #3 N1 1 1 67 0 108.076 104.557 3.519 0.322 1.216
C1 C4 #4 H41 2 1 5 0 110.913 110.292 0.621 0.005 0.632
C1 C4 #4 H42 2 1 5 0 110.868 110.292 0.576 0.005 0.632
C1 C4 #4 H43 2 1 5 0 110.871 110.292 0.579 0.005 0.632
H41 C4 #4 H42 5 1 5 0 107.741 108.836 -1.095 0.014 0.516
H41 C4 #4 H43 5 1 5 0 107.740 108.836 -1.096 0.014 0.516
H42 C4 #4 H43 5 1 5 0 108.584 108.836 -0.252 0.001 0.516
C3 C5 #5 H51 1 1 5 0 111.386 110.549 0.837 0.010 0.636
C3 C5 #5 H52 1 1 5 0 111.745 110.549 1.196 0.020 0.636
C3 C5 #5 H53 1 1 5 0 110.934 110.549 0.385 0.002 0.636
H51 C5 #5 H52 5 1 5 0 107.192 108.836 -1.644 0.031 0.516
H51 C5 #5 H53 5 1 5 0 107.686 108.836 -1.150 0.015 0.516
H52 C5 #5 H53 5 1 5 0 107.693 108.836 -1.143 0.015 0.516
C3 C6 #6 H61 1 1 5 0 111.383 110.549 0.834 0.010 0.636
C3 C6 #6 H62 1 1 5 0 110.931 110.549 0.382 0.002 0.636
C3 C6 #6 H63 1 1 5 0 111.748 110.549 1.199 0.020 0.636
H61 C6 #6 H62 5 1 5 0 107.682 108.836 -1.154 0.015 0.516
H61 C6 #6 H63 5 1 5 0 107.192 108.836 -1.644 0.031 0.516
H62 C6 #6 H63 5 1 5 0 107.700 108.836 -1.136 0.015 0.516
C3 N1 #7 N2 1 67 67 0 110.924 111.574 -0.650 0.012 1.257
C3 N1 #7 O1 1 67 32 0 124.231 119.589 4.642 0.563 1.233
N2 N1 #7 O1 67 67 32 0 124.845 117.327 7.518 1.766 1.504
C1 N2 #8 N1 2 67 67 1 109.685 113.438 -3.753 0.390 1.231
C1 N2 #8 O2 2 67 32 1 127.657 126.320 1.337 0.043 1.118
N1 N2 #8 O2 67 67 32 0 122.658 117.327 5.331 0.902 1.504
TOTAL ANGLE STRAIN ENERGY = 11.7930
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 2 2 1 0 134.089 11.948 0.000 0.001 0.207
C4 C1 #1 C2 1 2 2 0 134.089 11.948 -0.007 -0.045 0.203
C2 C1 #1 N2 2 2 67 2 108.399 -3.737 0.000 -0.001 0.300
N2 C1 #1 C2 67 2 2 2 108.399 -3.737 0.010 -0.029 0.300
C4 C1 #1 N2 1 2 67 2 117.512 7.327 -0.007 -0.041 0.300
N2 C1 #1 C4 67 2 1 2 117.512 7.327 0.010 0.058 0.300
C1 C2 #2 C3 2 2 1 0 110.062 -12.079 0.000 -0.001 0.207
C3 C2 #2 C1 1 2 2 0 110.062 -12.079 0.019 -0.115 0.203
C1 C2 #2 H21 2 2 5 0 125.414 4.410 0.000 0.000 0.207
H21 C2 #2 C1 5 2 2 0 125.414 4.410 -0.001 -0.002 0.157
C3 C2 #2 H21 1 2 5 0 124.524 4.416 0.019 0.044 0.215
H21 C2 #2 C3 5 2 1 0 124.524 4.416 -0.001 -0.002 0.128
C2 C3 #3 C5 2 1 1 0 112.787 3.342 0.019 0.031 0.197
C5 C3 #3 C2 1 1 2 0 112.787 3.342 0.015 0.018 0.136
C2 C3 #3 C6 2 1 1 0 112.782 3.337 0.019 0.031 0.197
C6 C3 #3 C2 1 1 2 0 112.782 3.337 0.015 0.018 0.136
C2 C3 #3 N1 2 1 67 0 100.930 -3.757 0.019 -0.053 0.300
N1 C3 #3 C2 67 1 2 0 100.930 -3.757 0.028 -0.078 0.300
C5 C3 #3 C6 1 1 1 0 113.242 3.634 0.015 0.029 0.206
C6 C3 #3 C5 1 1 1 0 113.242 3.634 0.015 0.029 0.206
C5 C3 #3 N1 1 1 67 0 108.075 3.518 0.015 0.041 0.300
N1 C3 #3 C5 67 1 1 0 108.075 3.518 0.028 0.073 0.300
C6 C3 #3 N1 1 1 67 0 108.076 3.519 0.015 0.041 0.300
N1 C3 #3 C6 67 1 1 0 108.076 3.519 0.028 0.073 0.300
C1 C4 #4 H41 2 1 5 0 110.913 0.621 -0.007 -0.003 0.234
H41 C4 #4 C1 5 1 2 0 110.913 0.621 0.002 0.000 0.088
C1 C4 #4 H42 2 1 5 0 110.868 0.576 -0.007 -0.003 0.234
H42 C4 #4 C1 5 1 2 0 110.868 0.576 0.002 0.000 0.088
C1 C4 #4 H43 2 1 5 0 110.871 0.579 -0.007 -0.003 0.234
H43 C4 #4 C1 5 1 2 0 110.871 0.579 0.002 0.000 0.088
H41 C4 #4 H42 5 1 5 0 107.741 -1.095 0.002 -0.001 0.115
H42 C4 #4 H41 5 1 5 0 107.741 -1.095 0.002 -0.001 0.115
H41 C4 #4 H43 5 1 5 0 107.740 -1.096 0.002 -0.001 0.115
H43 C4 #4 H41 5 1 5 0 107.740 -1.096 0.002 -0.001 0.115
H42 C4 #4 H43 5 1 5 0 108.584 -0.252 0.002 0.000 0.115
H43 C4 #4 H42 5 1 5 0 108.584 -0.252 0.002 0.000 0.115
C3 C5 #5 H51 1 1 5 0 111.386 0.837 0.015 0.007 0.227
H51 C5 #5 C3 5 1 1 0 111.386 0.837 0.003 0.000 0.070
C3 C5 #5 H52 1 1 5 0 111.745 1.196 0.015 0.010 0.227
H52 C5 #5 C3 5 1 1 0 111.745 1.196 0.004 0.001 0.070
C3 C5 #5 H53 1 1 5 0 110.934 0.385 0.015 0.003 0.227
H53 C5 #5 C3 5 1 1 0 110.934 0.385 0.003 0.000 0.070
H51 C5 #5 H52 5 1 5 0 107.192 -1.644 0.003 -0.001 0.115
H52 C5 #5 H51 5 1 5 0 107.192 -1.644 0.004 -0.002 0.115
H51 C5 #5 H53 5 1 5 0 107.686 -1.150 0.003 -0.001 0.115
H53 C5 #5 H51 5 1 5 0 107.686 -1.150 0.003 -0.001 0.115
H52 C5 #5 H53 5 1 5 0 107.693 -1.143 0.004 -0.001 0.115
H53 C5 #5 H52 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115
C3 C6 #6 H61 1 1 5 0 111.383 0.834 0.015 0.007 0.227
H61 C6 #6 C3 5 1 1 0 111.383 0.834 0.003 0.000 0.070
C3 C6 #6 H62 1 1 5 0 110.931 0.382 0.015 0.003 0.227
H62 C6 #6 C3 5 1 1 0 110.931 0.382 0.003 0.000 0.070
C3 C6 #6 H63 1 1 5 0 111.748 1.199 0.015 0.011 0.227
H63 C6 #6 C3 5 1 1 0 111.748 1.199 0.004 0.001 0.070
H61 C6 #6 H62 5 1 5 0 107.682 -1.154 0.003 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.682 -1.154 0.003 -0.001 0.115
H61 C6 #6 H63 5 1 5 0 107.192 -1.644 0.003 -0.001 0.115
H63 C6 #6 H61 5 1 5 0 107.192 -1.644 0.004 -0.002 0.115
H62 C6 #6 H63 5 1 5 0 107.700 -1.136 0.003 -0.001 0.115
H63 C6 #6 H62 5 1 5 0 107.700 -1.136 0.004 -0.001 0.115
C3 N1 #7 N2 1 67 67 0 110.924 -0.650 0.028 -0.014 0.300
N2 N1 #7 C3 67 67 1 0 110.924 -0.650 0.027 -0.013 0.300
C3 N1 #7 O1 1 67 32 0 124.231 4.642 0.028 0.097 0.300
O1 N1 #7 C3 32 67 1 0 124.231 4.642 0.008 0.028 0.300
N2 N1 #7 O1 67 67 32 0 124.845 7.518 0.027 0.154 0.300
O1 N1 #7 N2 32 67 67 0 124.845 7.518 0.008 0.046 0.300
C1 N2 #8 N1 2 67 67 1 109.685 -3.753 0.010 -0.030 0.300
N1 N2 #8 C1 67 67 2 1 109.685 -3.753 0.027 -0.077 0.300
C1 N2 #8 O2 2 67 32 1 127.657 1.337 0.010 0.011 0.300
O2 N2 #8 C1 32 67 2 1 127.657 1.337 0.005 0.005 0.300
N1 N2 #8 O2 67 67 32 0 122.658 5.331 0.027 0.109 0.300
O2 N2 #8 N1 32 67 67 0 122.658 5.331 0.005 0.021 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4791
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C4 N2 #8 2 2 1 67 0.000 0.000 0.020
C2 C1 N2 C4 #4 2 2 67 1 0.000 0.000 0.020
C4 C1 N2 C2 #2 1 2 67 2 0.000 0.000 0.020
C1 C2 C3 H21 #11 2 2 1 5 0.000 0.000 0.013
C1 C2 H21 C3 #3 2 2 5 1 0.000 0.000 0.013
C3 C2 H21 C1 #1 1 2 5 2 0.000 0.000 0.013
C3 N1 N2 O1 #9 1 67 67 32 0.000 0.000 0.070
C3 N1 O1 N2 #8 1 67 32 67 0.000 0.000 0.070
N2 N1 O1 C3 #3 67 67 32 1 0.000 0.000 0.070
C1 N2 N1 O2 #10 2 67 67 32 0.000 0.000 0.070
C1 N2 O2 N1 #7 2 67 32 67 0.000 0.000 0.070
N1 N2 O2 C1 #1 67 67 32 2 0.000 0.000 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C5 2 2 1 1 0 -115.077 -0.537 -0.494 0.274 -0.630
C1 C2 #2 C3 #3 C6 2 2 1 1 0 115.080 -0.537 -0.494 0.274 -0.630
C1 C2 #2 C3 #3 N1 2 2 1 67 5 0.002 -0.650 0.000 0.000 -0.650
C1 N2 #8 N1 #7 C3 2 67 67 1 5 -0.006 0.000 0.000 12.000 0.000
C1 N2 #8 N1 #7 O1 2 67 67 32 0 -179.996 0.000 0.000 12.000 0.000
C2 C1 #1 C4 #4 H41 2 2 1 5 0 -0.005 -0.034 0.501 -0.410 -0.535
C2 C1 #1 C4 #4 H42 2 2 1 5 0 119.650 -0.718 0.501 -0.410 -0.535
C2 C1 #1 C4 #4 H43 2 2 1 5 0 -119.661 -0.718 0.501 -0.410 -0.535
C2 C1 #1 N2 #8 N1 2 2 67 67 1 0.007 0.000 0.000 1.800 0.000
C2 C1 #1 N2 #8 O2 2 2 67 32 1 179.998 0.000 0.000 1.800 0.000
C2 C3 #3 C5 #5 H51 2 1 1 5 0 174.364 0.000 0.321 -0.411 0.144
C2 C3 #3 C5 #5 H52 2 1 1 5 0 54.499 -0.016 0.321 -0.411 0.144
C2 C3 #3 C5 #5 H53 2 1 1 5 0 -65.693 -0.112 0.321 -0.411 0.144
C2 C3 #3 C6 #6 H61 2 1 1 5 0 -174.366 0.000 0.321 -0.411 0.144
C2 C3 #3 C6 #6 H62 2 1 1 5 0 65.701 -0.112 0.321 -0.411 0.144
C2 C3 #3 C6 #6 H63 2 1 1 5 0 -54.501 -0.016 0.321 -0.411 0.144
C2 C3 #3 N1 #7 N2 2 1 67 67 5 0.003 0.000 0.000 0.000 0.000
C2 C3 #3 N1 #7 O1 2 1 67 32 0 179.993 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 C4 1 2 2 1 0 179.999 0.000 -0.403 12.000 0.000
C3 C2 #2 C1 #1 N2 1 2 2 67 5 -0.005 0.000 0.000 12.000 0.000
C3 N1 #7 N2 #8 O2 1 67 67 32 0 -179.997 0.000 0.000 12.000 0.000
C4 C1 #1 C2 #2 H21 1 2 2 5 0 0.003 0.000 0.000 12.000 0.000
C4 C1 #1 N2 #8 N1 1 2 67 67 1 -179.997 0.000 0.000 1.800 0.000
C4 C1 #1 N2 #8 O2 1 2 67 32 1 -0.006 0.000 0.000 1.800 0.000
C5 C3 #3 C2 #2 H21 1 1 2 5 0 64.919 0.059 0.075 0.000 0.358
C5 C3 #3 C6 #6 H61 1 1 1 5 0 56.024 0.068 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H62 1 1 1 5 0 -63.909 -0.045 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H63 1 1 1 5 0 175.889 0.001 0.639 -0.630 0.264
C5 C3 #3 N1 #7 N2 1 1 67 67 0 118.555 0.000 0.000 0.000 0.000
C5 C3 #3 N1 #7 O1 1 1 67 32 0 -61.455 0.000 0.000 0.000 0.000
C6 C3 #3 C2 #2 H21 1 1 2 5 0 -64.924 0.059 0.075 0.000 0.358
C6 C3 #3 C5 #5 H51 1 1 1 5 0 -56.029 0.068 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H52 1 1 1 5 0 -175.894 0.001 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H53 1 1 1 5 0 63.914 -0.045 0.639 -0.630 0.264
C6 C3 #3 N1 #7 N2 1 1 67 67 0 -118.544 0.000 0.000 0.000 0.000
C6 C3 #3 N1 #7 O1 1 1 67 32 0 61.446 0.000 0.000 0.000 0.000
N1 C3 #3 C2 #2 H21 67 1 2 5 0 179.998 0.000 0.000 0.000 0.000
N1 C3 #3 C5 #5 H51 67 1 1 5 0 63.666 0.003 0.000 0.000 0.300
N1 C3 #3 C5 #5 H52 67 1 1 5 0 -56.198 0.003 0.000 0.000 0.300
N1 C3 #3 C5 #5 H53 67 1 1 5 0 -176.391 0.003 0.000 0.000 0.300
N1 C3 #3 C6 #6 H61 67 1 1 5 0 -63.670 0.003 0.000 0.000 0.300
N1 C3 #3 C6 #6 H62 67 1 1 5 0 176.396 0.003 0.000 0.000 0.300
N1 C3 #3 C6 #6 H63 67 1 1 5 0 56.194 0.003 0.000 0.000 0.300
N2 C1 #1 C2 #2 H21 67 2 2 5 0 179.999 0.000 0.000 12.000 0.000
N2 C1 #1 C4 #4 H41 67 2 1 5 2 -180.000 0.000 0.000 0.000 0.000
N2 C1 #1 C4 #4 H42 67 2 1 5 2 -60.345 0.000 0.000 0.000 0.000
N2 C1 #1 C4 #4 H43 67 2 1 5 2 60.344 0.000 0.000 0.000 0.000
O1 N1 #7 N2 #8 O2 32 67 67 32 0 0.013 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -3.2682
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
60.082 7.967 23.125 -15.158 53.778 -1.663
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C3 #3 3.789 -0.064 0.111 -0.174 2.127 3.938 0.068
C5 #5 C1 #1 3.395 0.177 0.613 -0.436 0.000 4.075 0.067
C6 #6 C1 #1 3.395 0.177 0.613 -0.436 0.000 4.075 0.067
N1 #7 C4 #4 3.608 -0.048 0.180 -0.228 5.024 3.891 0.070
N2 #8 C5 #5 3.341 0.077 0.452 -0.375 0.000 3.891 0.070
N2 #8 C6 #6 3.341 0.077 0.452 -0.375 0.000 3.891 0.070
O1 #9 C1 #1 3.486 0.015 0.307 -0.293 7.766 3.955 0.064
O1 #9 C2 #2 3.549 -0.012 0.248 -0.261 12.625 3.955 0.064
O1 #9 C5 #5 2.987 0.537 1.190 -0.653 0.000 3.795 0.069
O1 #9 C6 #6 2.987 0.538 1.190 -0.653 0.000 3.795 0.069
O2 #10 C2 #2 3.486 0.015 0.308 -0.293 12.851 3.955 0.064
O2 #10 C3 #3 3.527 -0.049 0.174 -0.223 -10.455 3.795 0.069
O2 #10 C4 #4 2.917 0.766 1.525 -0.759 -7.342 3.795 0.069
O2 #10 O1 #9 2.725 1.134 2.095 -0.961 35.967 3.620 0.076
H21 #11 C4 #4 2.991 0.079 0.265 -0.187 1.698 3.599 0.028
H21 #11 C5 #5 3.003 0.072 0.254 -0.182 0.000 3.599 0.028
H21 #11 C6 #6 3.003 0.072 0.254 -0.182 0.000 3.599 0.028
H21 #11 N1 #7 3.357 -0.027 0.057 -0.084 5.856 3.526 0.030
H21 #11 N2 #8 3.301 -0.024 0.070 -0.094 7.457 3.526 0.030
H41 #12 C2 #2 2.794 0.482 0.837 -0.355 0.000 3.793 0.025
H41 #12 N2 #8 3.422 -0.029 0.045 -0.074 0.000 3.526 0.030
H41 #12 H21 #11 2.781 -0.017 0.049 -0.066 0.000 2.970 0.022
H42 #13 C2 #2 3.275 0.022 0.150 -0.128 0.000 3.793 0.025
H42 #13 N2 #8 2.792 0.216 0.493 -0.277 0.000 3.526 0.030
H42 #13 O2 #10 2.915 0.028 0.204 -0.176 0.000 3.368 0.034
H43 #14 C2 #2 3.275 0.022 0.150 -0.128 0.000 3.793 0.025
H43 #14 N2 #8 2.792 0.216 0.493 -0.277 0.000 3.526 0.030
H43 #14 O2 #10 2.915 0.028 0.204 -0.176 0.000 3.368 0.034
H51 #15 C2 #2 3.469 -0.013 0.075 -0.088 0.000 3.793 0.025
H51 #15 C6 #6 2.789 0.278 0.571 -0.293 0.000 3.599 0.028
H51 #15 N1 #7 2.728 0.308 0.629 -0.321 0.000 3.526 0.030
H51 #15 O1 #9 2.787 0.107 0.342 -0.236 0.000 3.368 0.034
H52 #16 C1 #1 3.347 0.005 0.116 -0.111 0.000 3.793 0.025
H52 #16 C2 #2 2.760 0.558 0.942 -0.384 0.000 3.793 0.025
H52 #16 C6 #6 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H52 #16 N1 #7 2.674 0.410 0.775 -0.366 0.000 3.526 0.030
H52 #16 N2 #8 3.291 -0.023 0.073 -0.095 0.000 3.526 0.030
H52 #16 O1 #9 3.247 -0.033 0.055 -0.087 0.000 3.368 0.034
H53 #17 C1 #1 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025
H53 #17 C2 #2 2.833 0.404 0.729 -0.325 0.000 3.793 0.025
H53 #17 C6 #6 2.842 0.207 0.467 -0.260 0.000 3.599 0.028
H53 #17 N1 #7 3.403 -0.029 0.048 -0.077 0.000 3.526 0.030
H53 #17 H21 #11 2.917 -0.021 0.027 -0.049 0.000 2.970 0.022
H61 #18 C2 #2 3.469 -0.013 0.075 -0.088 0.000 3.793 0.025
H61 #18 C5 #5 2.789 0.278 0.571 -0.294 0.000 3.599 0.028
H61 #18 N1 #7 2.728 0.308 0.629 -0.321 0.000 3.526 0.030
H61 #18 O1 #9 2.787 0.107 0.343 -0.236 0.000 3.368 0.034
H61 #18 H51 #15 2.584 0.013 0.120 -0.107 0.000 2.970 0.022
H62 #19 C1 #1 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025
H62 #19 C2 #2 2.833 0.404 0.729 -0.325 0.000 3.793 0.025
H62 #19 C5 #5 2.842 0.207 0.467 -0.260 0.000 3.599 0.028
H62 #19 N1 #7 3.403 -0.029 0.048 -0.077 0.000 3.526 0.030
H62 #19 H21 #11 2.917 -0.021 0.027 -0.049 0.000 2.970 0.022
H62 #19 H53 #17 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022
H63 #20 C1 #1 3.347 0.005 0.116 -0.111 0.000 3.793 0.025
H63 #20 C2 #2 2.760 0.558 0.942 -0.384 0.000 3.793 0.025
H63 #20 C5 #5 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028
H63 #20 N1 #7 2.674 0.409 0.775 -0.366 0.000 3.526 0.030
H63 #20 N2 #8 3.291 -0.023 0.073 -0.095 0.000 3.526 0.030
H63 #20 O1 #9 3.247 -0.033 0.055 -0.087 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(+)-2-(2-(2-METHOXY-1,4-BENZODIOXAN))-2-IMIDAZOLINE HYDROBR 981051411
New Structure Name/Conformational Index: DUTHIJ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 14
PI PAIR ON O OR S 13
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 16
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB
C6 #5 CB C7 #6 CB C9 #7 CR C10 #8 CR
C11 #9 CNN+ C13 #10 CR C14 #11 CR C17 #12 CR
O1 #13 OC=C O8 #14 OC=C O16 #15 OR N12 #16 NCN+
N15 #17 NCN+ H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H91 #22 HC H92 #23 HC H12 #24 HNN+
H131 #25 HC H132 #26 HC H141 #27 HC H142 #28 HC
H15 #29 HNN+ H171 #30 HC H172 #31 HC H173 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37
C6 #5 37 C7 #6 37 C9 #7 1 C10 #8 1
C11 #9 57 C13 #10 1 C14 #11 1 C17 #12 1
O1 #13 6 O8 #14 6 O16 #15 6 N12 #16 55
N15 #17 55 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H91 #22 5 H92 #23 5 H12 #24 36
H131 #25 5 H132 #26 5 H141 #27 5 H142 #28 5
H15 #29 36 H171 #30 5 H172 #31 5 H173 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000
C6 #5 0.000 C7 #6 0.000 C9 #7 0.000 C10 #8 0.000
C11 #9 0.000 C13 #10 0.000 C14 #11 0.000 C17 #12 0.000
O1 #13 0.000 O8 #14 0.000 O16 #15 0.000 N12 #16 0.500
N15 #17 0.500 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H91 #22 0.000 H92 #23 0.000 H12 #24 0.000
H131 #25 0.000 H132 #26 0.000 H141 #27 0.000 H142 #28 0.000
H15 #29 0.000 H171 #30 0.000 H172 #31 0.000 H173 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 0.083 C3 #2 -0.150 C4 #3 -0.150 C5 #4 -0.150
C6 #5 -0.150 C7 #6 0.083 C9 #7 0.280 C10 #8 0.665
C11 #9 0.604 C13 #10 0.489 C14 #11 0.489 C17 #12 0.280
O1 #13 -0.363 O8 #14 -0.363 O16 #15 -0.560 N12 #16 -0.794
N15 #17 -0.794 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150
H6 #21 0.150 H91 #22 0.000 H92 #23 0.000 H12 #24 0.450
H131 #25 0.000 H132 #26 0.000 H141 #27 0.000 H142 #28 0.000
H15 #29 0.450 H171 #30 0.000 H172 #31 0.000 H173 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 136.91957
Bond Stretching 3.11319
Angle Bending 18.50909
Out-of-Plane Bending 0.02846
Stretch-Bend 0.39677
Bond Torsion
Rotatable Bonds 1.80061
Ring Bonds 7.03570
Total Torsion 8.83631
Nonbonded
vdW Repulsion 59.42758
vdW Attraction -32.50344
Net vdW 26.92415
Electrostatic 79.11161
RMS gradient = 3.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 37 37 0 1.394 1.374 0.020 0.161 5.573
C2 #1 C7 #6 37 37 0 1.397 1.374 0.023 0.203 5.573
C2 #1 O1 #13 37 6 0 1.370 1.376 -0.006 0.015 5.614
C3 #2 C4 #3 37 37 0 1.396 1.374 0.022 0.181 5.573
C3 #2 H3 #18 37 5 0 1.087 1.084 0.003 0.002 5.306
C4 #3 C5 #4 37 37 0 1.395 1.374 0.021 0.172 5.573
C4 #3 H4 #19 37 5 0 1.088 1.084 0.004 0.006 5.306
C5 #4 C6 #5 37 37 0 1.395 1.374 0.021 0.174 5.573
C5 #4 H5 #20 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #5 C7 #6 37 37 0 1.393 1.374 0.019 0.141 5.573
C6 #5 H6 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #6 O8 #14 37 6 0 1.368 1.376 -0.008 0.024 5.614
C9 #7 C10 #8 1 1 0 1.539 1.508 0.031 0.278 4.258
C9 #7 O8 #14 1 6 0 1.430 1.418 0.012 0.050 5.047
C9 #7 H91 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #7 H92 #23 1 5 0 1.098 1.093 0.005 0.009 4.766
C10 #8 C11 #9 1 57 0 1.513 1.461 0.052 0.815 4.669
C10 #8 O1 #13 1 6 0 1.438 1.418 0.020 0.133 5.047
C10 #8 O16 #15 1 6 0 1.443 1.418 0.025 0.219 5.047
C11 #9 N12 #16 57 55 0 1.324 1.319 0.005 0.012 7.227
C11 #9 N15 #17 57 55 0 1.323 1.319 0.004 0.009 7.227
C13 #10 C14 #11 1 1 0 1.541 1.508 0.033 0.311 4.258
C13 #10 N12 #16 1 55 0 1.469 1.454 0.015 0.075 4.646
C13 #10 H131 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #10 H132 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C14 #11 N15 #17 1 55 0 1.470 1.454 0.016 0.086 4.646
C14 #11 H141 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C14 #11 H142 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #12 O16 #15 1 6 0 1.423 1.418 0.005 0.009 5.047
C17 #12 H171 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C17 #12 H172 #31 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #12 H173 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
N12 #16 H12 #24 55 36 0 1.019 1.014 0.005 0.010 6.744
N15 #17 H15 #29 55 36 0 1.018 1.014 0.004 0.007 6.744
TOTAL BOND STRAIN ENERGY = 3.1132
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 C7 37 37 37 0 120.032 119.977 0.055 0.000 0.669
C3 C2 #1 O1 37 37 6 0 116.458 116.495 -0.037 0.000 0.968
C7 C2 #1 O1 37 37 6 0 123.510 116.495 7.015 0.993 0.968
C2 C3 #2 C4 37 37 37 0 119.847 119.977 -0.130 0.000 0.669
C2 C3 #2 H3 37 37 5 0 120.660 120.571 0.089 0.000 0.563
C4 C3 #2 H3 37 37 5 0 119.486 120.571 -1.085 0.015 0.563
C3 C4 #3 C5 37 37 37 0 120.071 119.977 0.094 0.000 0.669
C3 C4 #3 H4 37 37 5 0 120.123 120.571 -0.448 0.002 0.563
C5 C4 #3 H4 37 37 5 0 119.804 120.571 -0.767 0.007 0.563
C4 C5 #4 C6 37 37 37 0 120.057 119.977 0.080 0.000 0.669
C4 C5 #4 H5 37 37 5 0 120.022 120.571 -0.549 0.004 0.563
C6 C5 #4 H5 37 37 5 0 119.921 120.571 -0.650 0.005 0.563
C5 C6 #5 C7 37 37 37 0 119.893 119.977 -0.084 0.000 0.669
C5 C6 #5 H6 37 37 5 0 119.890 120.571 -0.681 0.006 0.563
C7 C6 #5 H6 37 37 5 0 120.215 120.571 -0.356 0.002 0.563
C2 C7 #6 C6 37 37 37 0 120.075 119.977 0.098 0.000 0.669
C2 C7 #6 O8 37 37 6 0 123.356 116.495 6.861 0.951 0.968
C6 C7 #6 O8 37 37 6 0 116.568 116.495 0.073 0.000 0.968
C10 C9 #7 O8 1 1 6 0 112.145 108.133 4.012 0.340 0.992
C10 C9 #7 H91 1 1 5 0 110.463 110.549 -0.086 0.000 0.636
C10 C9 #7 H92 1 1 5 0 111.359 110.549 0.810 0.009 0.636
O8 C9 #7 H91 6 1 5 0 106.869 108.577 -1.708 0.051 0.781
O8 C9 #7 H92 6 1 5 0 108.074 108.577 -0.503 0.004 0.781
H91 C9 #7 H92 5 1 5 0 107.719 108.836 -1.117 0.014 0.516
C9 C10 #8 C11 1 1 57 0 107.043 109.900 -2.857 0.185 1.012
C9 C10 #8 O1 1 1 6 0 110.474 108.133 2.341 0.117 0.992
C9 C10 #8 O16 1 1 6 0 108.862 108.133 0.729 0.012 0.992
C11 C10 #8 O1 57 1 6 0 107.637 108.467 -0.830 0.020 1.308
C11 C10 #8 O16 57 1 6 0 108.021 108.467 -0.446 0.006 1.308
O1 C10 #8 O16 6 1 6 0 114.510 111.368 3.142 0.245 1.156
C10 C11 #9 N12 1 57 55 0 122.968 117.865 5.103 0.560 1.017
C10 C11 #9 N15 1 57 55 0 123.732 117.865 5.867 0.736 1.017
N12 C11 #9 N15 55 57 55 0 113.285 126.476 -13.191 3.562 0.855
C14 C13 #10 N12 1 1 55 0 103.149 107.604 -4.455 0.516 1.150
C14 C13 #10 H131 1 1 5 0 112.038 110.549 1.489 0.031 0.636
C14 C13 #10 H132 1 1 5 0 111.991 110.549 1.442 0.029 0.636
N12 C13 #10 H131 55 1 5 0 109.594 108.507 1.087 0.022 0.861
N12 C13 #10 H132 55 1 5 0 109.575 108.507 1.068 0.021 0.861
H131 C13 #10 H132 5 1 5 0 110.249 108.836 1.413 0.022 0.516
C13 C14 #11 N15 1 1 55 0 103.201 107.604 -4.403 0.504 1.150
C13 C14 #11 H141 1 1 5 0 112.037 110.549 1.488 0.031 0.636
C13 C14 #11 H142 1 1 5 0 112.000 110.549 1.451 0.029 0.636
N15 C14 #11 H141 55 1 5 0 109.559 108.507 1.052 0.021 0.861
N15 C14 #11 H142 55 1 5 0 109.551 108.507 1.044 0.020 0.861
H141 C14 #11 H142 5 1 5 0 110.248 108.836 1.412 0.022 0.516
O16 C17 #12 H171 6 1 5 0 111.158 108.577 2.581 0.112 0.781
O16 C17 #12 H172 6 1 5 0 110.690 108.577 2.113 0.075 0.781
O16 C17 #12 H173 6 1 5 0 108.030 108.577 -0.547 0.005 0.781
H171 C17 #12 H172 5 1 5 0 110.337 108.836 1.501 0.025 0.516
H171 C17 #12 H173 5 1 5 0 108.460 108.836 -0.376 0.002 0.516
H172 C17 #12 H173 5 1 5 0 108.057 108.836 -0.779 0.007 0.516
C2 O1 #13 C10 37 6 1 0 112.870 102.846 10.024 2.202 1.075
C7 O8 #14 C9 37 6 1 0 111.646 102.846 8.800 1.713 1.075
C10 O16 #15 C17 1 6 1 0 114.021 106.926 7.095 1.256 1.197
C11 N12 #16 C13 57 55 1 0 110.222 120.606 -10.384 1.904 0.751
C11 N12 #16 H12 57 55 36 0 119.623 119.499 0.124 0.000 0.663
C13 N12 #16 H12 1 55 36 0 130.080 126.448 3.632 0.087 0.307
C11 N15 #17 C14 57 55 1 0 110.143 120.606 -10.463 1.934 0.751
C11 N15 #17 H15 57 55 36 0 120.128 119.499 0.629 0.006 0.663
C14 N15 #17 H15 1 55 36 0 129.657 126.448 3.209 0.068 0.307
TOTAL ANGLE STRAIN ENERGY = 18.5091
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 C7 37 37 37 0 120.032 0.055 0.020 -0.001 -0.411
C7 C2 #1 C3 37 37 37 0 120.032 0.055 0.023 -0.001 -0.411
C3 C2 #1 O1 37 37 6 0 116.458 -0.037 0.020 -0.001 0.339
O1 C2 #1 C3 6 37 37 0 116.458 -0.037 -0.006 0.000 0.830
C7 C2 #1 O1 37 37 6 0 123.510 7.015 0.023 0.137 0.339
O1 C2 #1 C7 6 37 37 0 123.510 7.015 -0.006 -0.090 0.830
C2 C3 #2 C4 37 37 37 0 119.847 -0.130 0.020 0.003 -0.411
C4 C3 #2 C2 37 37 37 0 119.847 -0.130 0.022 0.003 -0.411
C2 C3 #2 H3 37 37 5 0 120.660 0.089 0.020 0.001 0.250
H3 C3 #2 C2 5 37 37 0 120.660 0.089 0.003 0.000 0.279
C4 C3 #2 H3 37 37 5 0 119.486 -1.085 0.022 -0.015 0.250
H3 C3 #2 C4 5 37 37 0 119.486 -1.085 0.003 -0.002 0.279
C3 C4 #3 C5 37 37 37 0 120.071 0.094 0.022 -0.002 -0.411
C5 C4 #3 C3 37 37 37 0 120.071 0.094 0.021 -0.002 -0.411
C3 C4 #3 H4 37 37 5 0 120.123 -0.448 0.022 -0.006 0.250
H4 C4 #3 C3 5 37 37 0 120.123 -0.448 0.004 -0.001 0.279
C5 C4 #3 H4 37 37 5 0 119.804 -0.767 0.021 -0.010 0.250
H4 C4 #3 C5 5 37 37 0 119.804 -0.767 0.004 -0.002 0.279
C4 C5 #4 C6 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411
C6 C5 #4 C4 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411
C4 C5 #4 H5 37 37 5 0 120.022 -0.549 0.021 -0.007 0.250
H5 C5 #4 C4 5 37 37 0 120.022 -0.549 0.004 -0.002 0.279
C6 C5 #4 H5 37 37 5 0 119.921 -0.650 0.021 -0.009 0.250
H5 C5 #4 C6 5 37 37 0 119.921 -0.650 0.004 -0.002 0.279
C5 C6 #5 C7 37 37 37 0 119.893 -0.084 0.021 0.002 -0.411
C7 C6 #5 C5 37 37 37 0 119.893 -0.084 0.019 0.002 -0.411
C5 C6 #5 H6 37 37 5 0 119.890 -0.681 0.021 -0.009 0.250
H6 C6 #5 C5 5 37 37 0 119.890 -0.681 0.003 -0.002 0.279
C7 C6 #5 H6 37 37 5 0 120.215 -0.356 0.019 -0.004 0.250
H6 C6 #5 C7 5 37 37 0 120.215 -0.356 0.003 -0.001 0.279
C2 C7 #6 C6 37 37 37 0 120.075 0.098 0.023 -0.002 -0.411
C6 C7 #6 C2 37 37 37 0 120.075 0.098 0.019 -0.002 -0.411
C2 C7 #6 O8 37 37 6 0 123.356 6.861 0.023 0.134 0.339
O8 C7 #6 C2 6 37 37 0 123.356 6.861 -0.008 -0.110 0.830
C6 C7 #6 O8 37 37 6 0 116.568 0.073 0.019 0.001 0.339
O8 C7 #6 C6 6 37 37 0 116.568 0.073 -0.008 -0.001 0.830
C10 C9 #7 O8 1 1 6 0 112.145 4.012 0.031 0.054 0.173
O8 C9 #7 C10 6 1 1 0 112.145 4.012 0.012 0.050 0.417
C10 C9 #7 H91 1 1 5 0 110.463 -0.086 0.031 -0.002 0.227
H91 C9 #7 C10 5 1 1 0 110.463 -0.086 0.003 0.000 0.070
C10 C9 #7 H92 1 1 5 0 111.359 0.810 0.031 0.014 0.227
H92 C9 #7 C10 5 1 1 0 111.359 0.810 0.005 0.001 0.070
O8 C9 #7 H91 6 1 5 0 106.869 -1.708 0.012 -0.022 0.436
H91 C9 #7 O8 5 1 6 0 106.869 -1.708 0.003 0.000 0.013
O8 C9 #7 H92 6 1 5 0 108.074 -0.503 0.012 -0.007 0.436
H92 C9 #7 O8 5 1 6 0 108.074 -0.503 0.005 0.000 0.013
H91 C9 #7 H92 5 1 5 0 107.719 -1.117 0.003 -0.001 0.115
H92 C9 #7 H91 5 1 5 0 107.719 -1.117 0.005 -0.002 0.115
C9 C10 #8 C11 1 1 57 0 107.043 -2.857 0.031 -0.067 0.300
C11 C10 #8 C9 57 1 1 0 107.043 -2.857 0.052 -0.112 0.300
C9 C10 #8 O1 1 1 6 0 110.474 2.341 0.031 0.032 0.173
O1 C10 #8 C9 6 1 1 0 110.474 2.341 0.020 0.048 0.417
C9 C10 #8 O16 1 1 6 0 108.862 0.729 0.031 0.010 0.173
O16 C10 #8 C9 6 1 1 0 108.862 0.729 0.025 0.019 0.417
C11 C10 #8 O1 57 1 6 0 107.637 -0.830 0.052 -0.032 0.300
O1 C10 #8 C11 6 1 57 0 107.637 -0.830 0.020 -0.012 0.300
C11 C10 #8 O16 57 1 6 0 108.021 -0.446 0.052 -0.017 0.300
O16 C10 #8 C11 6 1 57 0 108.021 -0.446 0.025 -0.008 0.300
O1 C10 #8 O16 6 1 6 0 114.510 3.142 0.020 0.049 0.320
O16 C10 #8 O1 6 1 6 0 114.510 3.142 0.025 0.064 0.320
C10 C11 #9 N12 1 57 55 0 122.968 5.103 0.052 0.199 0.300
N12 C11 #9 C10 55 57 1 0 122.968 5.103 0.005 0.018 0.300
C10 C11 #9 N15 1 57 55 0 123.732 5.867 0.052 0.229 0.300
N15 C11 #9 C10 55 57 1 0 123.732 5.867 0.004 0.019 0.300
N12 C11 #9 N15 55 57 55 0 113.285 -13.191 0.005 -0.020 0.125
N15 C11 #9 N12 55 57 55 0 113.285 -13.191 0.004 -0.017 0.125
C14 C13 #10 N12 1 1 55 0 103.149 -4.455 0.033 -0.110 0.300
N12 C13 #10 C14 55 1 1 0 103.149 -4.455 0.015 -0.051 0.300
C14 C13 #10 H131 1 1 5 0 112.038 1.489 0.033 0.028 0.227
H131 C13 #10 C14 5 1 1 0 112.038 1.489 0.000 0.000 0.070
C14 C13 #10 H132 1 1 5 0 111.991 1.442 0.033 0.027 0.227
H132 C13 #10 C14 5 1 1 0 111.991 1.442 0.000 0.000 0.070
N12 C13 #10 H131 55 1 5 0 109.594 1.087 0.015 0.016 0.397
H131 C13 #10 N12 5 1 55 0 109.594 1.087 0.000 0.000 0.030
N12 C13 #10 H132 55 1 5 0 109.575 1.068 0.015 0.016 0.397
H132 C13 #10 N12 5 1 55 0 109.575 1.068 0.000 0.000 0.030
H131 C13 #10 H132 5 1 5 0 110.249 1.413 0.000 0.000 0.115
H132 C13 #10 H131 5 1 5 0 110.249 1.413 0.000 0.000 0.115
C13 C14 #11 N15 1 1 55 0 103.201 -4.403 0.033 -0.109 0.300
N15 C14 #11 C13 55 1 1 0 103.201 -4.403 0.016 -0.054 0.300
C13 C14 #11 H141 1 1 5 0 112.037 1.488 0.033 0.028 0.227
H141 C14 #11 C13 5 1 1 0 112.037 1.488 0.000 0.000 0.070
C13 C14 #11 H142 1 1 5 0 112.000 1.451 0.033 0.027 0.227
H142 C14 #11 C13 5 1 1 0 112.000 1.451 0.000 0.000 0.070
N15 C14 #11 H141 55 1 5 0 109.559 1.052 0.016 0.017 0.397
H141 C14 #11 N15 5 1 55 0 109.559 1.052 0.000 0.000 0.030
N15 C14 #11 H142 55 1 5 0 109.551 1.044 0.016 0.017 0.397
H142 C14 #11 N15 5 1 55 0 109.551 1.044 0.000 0.000 0.030
H141 C14 #11 H142 5 1 5 0 110.248 1.412 0.000 0.000 0.115
H142 C14 #11 H141 5 1 5 0 110.248 1.412 0.000 0.000 0.115
O16 C17 #12 H171 6 1 5 0 111.158 2.581 0.005 0.014 0.436
H171 C17 #12 O16 5 1 6 0 111.158 2.581 0.001 0.000 0.013
O16 C17 #12 H172 6 1 5 0 110.690 2.113 0.005 0.012 0.436
H172 C17 #12 O16 5 1 6 0 110.690 2.113 0.000 0.000 0.013
O16 C17 #12 H173 6 1 5 0 108.030 -0.547 0.005 -0.003 0.436
H173 C17 #12 O16 5 1 6 0 108.030 -0.547 0.000 0.000 0.013
H171 C17 #12 H172 5 1 5 0 110.337 1.501 0.001 0.000 0.115
H172 C17 #12 H171 5 1 5 0 110.337 1.501 0.000 0.000 0.115
H171 C17 #12 H173 5 1 5 0 108.460 -0.376 0.001 0.000 0.115
H173 C17 #12 H171 5 1 5 0 108.460 -0.376 0.000 0.000 0.115
H172 C17 #12 H173 5 1 5 0 108.057 -0.779 0.000 0.000 0.115
H173 C17 #12 H172 5 1 5 0 108.057 -0.779 0.000 0.000 0.115
C2 O1 #13 C10 37 6 1 0 112.870 10.024 -0.006 -0.058 0.375
C10 O1 #13 C2 1 6 37 0 112.870 10.024 0.020 0.080 0.163
C7 O8 #14 C9 37 6 1 0 111.646 8.800 -0.008 -0.064 0.375
C9 O8 #14 C7 1 6 37 0 111.646 8.800 0.012 0.043 0.163
C10 O16 #15 C17 1 6 1 0 114.021 7.095 0.025 0.139 0.309
C17 O16 #15 C10 1 6 1 0 114.021 7.095 0.005 0.028 0.309
C11 N12 #16 C13 57 55 1 0 110.222 -10.384 0.005 -0.026 0.211
C13 N12 #16 C11 1 55 57 0 110.222 -10.384 0.015 -0.066 0.166
C11 N12 #16 H12 57 55 36 0 119.623 0.124 0.005 0.000 0.080
H12 N12 #16 C11 36 55 57 0 119.623 0.124 0.005 0.000 0.093
C13 N12 #16 H12 1 55 36 0 130.080 3.632 0.015 0.026 0.189
H12 N12 #16 C13 36 55 1 0 130.080 3.632 0.005 0.001 0.033
C11 N15 #17 C14 57 55 1 0 110.143 -10.463 0.004 -0.023 0.211
C14 N15 #17 C11 1 55 57 0 110.143 -10.463 0.016 -0.071 0.166
C11 N15 #17 H15 57 55 36 0 120.128 0.629 0.004 0.001 0.080
H15 N15 #17 C11 36 55 57 0 120.128 0.629 0.004 0.001 0.093
C14 N15 #17 H15 1 55 36 0 129.657 3.209 0.016 0.025 0.189
H15 N15 #17 C14 36 55 1 0 129.657 3.209 0.004 0.001 0.033
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3968
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 C7 O1 #13 37 37 37 6 0.000 0.000 0.048
C3 C2 O1 C7 #6 37 37 6 37 0.000 0.000 0.048
C7 C2 O1 C3 #2 37 37 6 37 0.000 0.000 0.048
C2 C3 C4 H3 #18 37 37 37 5 0.814 0.000 0.015
C2 C3 H3 C4 #3 37 37 5 37 -0.821 0.000 0.015
C4 C3 H3 C2 #1 37 37 5 37 0.811 0.000 0.015
C3 C4 C5 H4 #19 37 37 37 5 0.411 0.000 0.015
C3 C4 H4 C5 #4 37 37 5 37 -0.411 0.000 0.015
C5 C4 H4 C3 #2 37 37 5 37 0.410 0.000 0.015
C4 C5 C6 H5 #20 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #5 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #3 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #21 37 37 37 5 -0.421 0.000 0.015
C5 C6 H6 C7 #6 37 37 5 37 0.421 0.000 0.015
C7 C6 H6 C5 #4 37 37 5 37 -0.422 0.000 0.015
C2 C7 C6 O8 #14 37 37 37 6 -0.299 0.000 0.048
C2 C7 O8 C6 #5 37 37 6 37 0.309 0.000 0.048
C6 C7 O8 C2 #1 37 37 6 37 -0.289 0.000 0.048
C10 C11 N12 N15 #17 1 57 55 55 -1.263 0.003 0.080
C10 C11 N15 N12 #16 1 57 55 55 1.275 0.003 0.080
N12 C11 N15 C10 #8 55 57 55 1 -1.154 0.002 0.080
C11 N12 C13 H12 #24 57 55 1 36 2.464 0.003 0.020
C11 N12 H12 C13 #10 57 55 36 1 -2.659 0.003 0.020
C13 N12 H12 C11 #9 1 55 36 57 3.022 0.004 0.020
C11 N15 C14 H15 #29 57 55 1 36 -2.421 0.003 0.020
C11 N15 H15 C14 #11 57 55 36 1 2.628 0.003 0.020
C14 N15 H15 C11 #9 1 55 36 57 -2.953 0.004 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0285
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 C4 #3 C5 37 37 37 37 0 0.048 0.000 0.000 7.000 0.000
C2 C3 #2 C4 #3 H4 37 37 37 5 0 -179.477 0.001 0.000 7.000 0.000
C2 C7 #6 C6 #5 C5 37 37 37 37 0 -1.421 0.004 0.000 7.000 0.000
C2 C7 #6 C6 #5 H6 37 37 37 5 0 179.066 0.002 0.000 7.000 0.000
C2 C7 #6 O8 #14 C9 37 37 6 1 0 15.527 0.314 0.000 4.382 0.000
C2 O1 #13 C10 #8 C9 37 6 1 1 0 -41.463 0.044 0.000 0.000 0.200
C2 O1 #13 C10 #8 C11 37 6 1 57 0 -158.014 0.059 0.000 0.000 0.200
C2 O1 #13 C10 #8 O16 37 6 1 6 0 81.871 0.059 0.000 0.000 0.200
C3 C2 #1 C7 #6 C6 37 37 37 37 0 1.971 0.008 0.000 7.000 0.000
C3 C2 #1 C7 #6 O8 37 37 37 6 0 -178.386 0.006 0.000 7.000 0.000
C3 C2 #1 O1 #13 C10 37 37 6 1 0 -166.853 0.227 0.000 4.382 0.000
C3 C4 #3 C5 #4 C6 37 37 37 37 0 0.501 0.001 0.000 7.000 0.000
C3 C4 #3 C5 #4 H5 37 37 37 5 0 -179.564 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 C7 37 37 37 37 0 -1.281 0.003 0.000 7.000 0.000
C4 C3 #2 C2 #1 O1 37 37 37 6 0 178.754 0.003 0.000 7.000 0.000
C4 C5 #4 C6 #5 C7 37 37 37 37 0 0.186 0.000 0.000 7.000 0.000
C4 C5 #4 C6 #5 H6 37 37 37 5 0 179.701 0.000 0.000 7.000 0.000
C5 C4 #3 C3 #2 H3 37 37 37 5 0 179.112 0.002 0.000 7.000 0.000
C5 C6 #5 C7 #6 O8 37 37 37 6 0 178.913 0.003 0.000 7.000 0.000
C6 C5 #4 C4 #3 H4 37 37 37 5 0 -179.973 0.000 0.000 7.000 0.000
C6 C7 #6 C2 #1 O1 37 37 37 6 0 -178.066 0.008 0.000 7.000 0.000
C6 C7 #6 O8 #14 C9 37 37 6 1 0 -164.819 0.301 0.000 4.382 0.000
C7 C2 #1 C3 #2 H3 37 37 37 5 0 179.666 0.000 0.000 7.000 0.000
C7 C2 #1 O1 #13 C10 37 37 6 1 0 13.183 0.228 0.000 4.382 0.000
C7 C6 #5 C5 #4 H5 37 37 37 5 0 -179.749 0.000 0.000 7.000 0.000
C7 O8 #14 C9 #7 C10 37 6 1 1 0 -44.691 0.030 0.000 0.000 0.200
C7 O8 #14 C9 #7 H91 37 6 1 5 0 -165.878 0.014 0.000 0.000 0.106
C7 O8 #14 C9 #7 H92 37 6 1 5 0 78.432 0.023 0.000 0.000 0.106
C9 C10 #8 C11 #9 N12 1 1 57 55 0 87.025 0.000 0.000 0.000 0.000
C9 C10 #8 C11 #9 N15 1 1 57 55 0 -94.494 0.000 0.000 0.000 0.000
C9 C10 #8 O16 #15 C17 1 1 6 1 0 162.660 0.197 -0.681 0.755 0.755
C10 C11 #9 N12 #16 C13 1 57 55 1 0 178.741 0.005 0.000 10.000 0.000
C10 C11 #9 N12 #16 H12 1 57 55 36 0 1.575 0.008 0.000 10.000 0.000
C10 C11 #9 N15 #17 C14 1 57 55 1 0 -178.722 0.005 0.000 10.000 0.000
C10 C11 #9 N15 #17 H15 1 57 55 36 0 -1.522 0.007 0.000 10.000 0.000
C10 O16 #15 C17 #12 H171 1 6 1 5 0 53.309 0.679 0.571 0.319 0.570
C10 O16 #15 C17 #12 H172 1 6 1 5 0 -69.684 0.701 0.571 0.319 0.570
C10 O16 #15 C17 #12 H173 1 6 1 5 0 172.193 0.032 0.571 0.319 0.570
C11 C10 #8 C9 #7 O8 57 1 1 6 0 176.897 0.002 0.000 0.000 0.300
C11 C10 #8 C9 #7 H91 57 1 1 5 0 -64.008 0.003 0.000 0.000 0.300
C11 C10 #8 C9 #7 H92 57 1 1 5 0 55.645 0.004 0.000 0.000 0.300
C11 C10 #8 O16 #15 C17 57 1 6 1 0 -81.437 0.057 0.000 0.000 0.200
C11 N12 #16 C13 #10 C14 57 55 1 1 5 -0.072 0.000 0.000 0.000 0.000
C11 N12 #16 C13 #10 H131 57 55 1 5 0 119.411 -0.136 0.000 -0.058 -0.092
C11 N12 #16 C13 #10 H132 57 55 1 5 0 -119.491 -0.136 0.000 -0.058 -0.092
C11 N15 #17 C14 #11 C13 57 55 1 1 5 0.056 0.000 0.000 0.000 0.000
C11 N15 #17 C14 #11 H141 57 55 1 5 0 -119.438 -0.136 0.000 -0.058 -0.092
C11 N15 #17 C14 #11 H142 57 55 1 5 0 119.503 -0.136 0.000 -0.058 -0.092
C13 C14 #11 N15 #17 H15 1 1 55 36 0 -176.799 0.000 0.000 0.000 0.000
C13 N12 #16 C11 #9 N15 1 55 57 55 5 0.117 0.000 0.000 4.800 0.000
C14 C13 #10 N12 #16 H12 1 1 55 36 0 176.708 0.000 0.000 0.000 0.000
C14 N15 #17 C11 #9 N12 1 55 57 55 5 -0.110 0.000 0.000 4.800 0.000
C17 O16 #15 C10 #8 O1 1 6 1 6 0 38.465 0.136 0.229 -0.710 0.722
O1 C2 #1 C3 #2 H3 6 37 37 5 0 -0.299 0.000 0.000 7.000 0.000
O1 C2 #1 C7 #6 O8 6 37 37 6 0 1.576 0.005 0.000 7.000 0.000
O1 C10 #8 C9 #7 O8 6 1 1 6 0 59.978 1.353 0.408 1.397 0.961
O1 C10 #8 C9 #7 H91 6 1 1 5 0 179.073 0.000 -0.654 1.072 0.279
O1 C10 #8 C9 #7 H92 6 1 1 5 0 -61.275 0.341 -0.654 1.072 0.279
O1 C10 #8 C11 #9 N12 6 1 57 55 0 -154.200 0.000 0.000 0.000 0.000
O1 C10 #8 C11 #9 N15 6 1 57 55 0 24.280 0.000 0.000 0.000 0.000
O8 C7 #6 C6 #5 H6 6 37 37 5 0 -0.600 0.001 0.000 7.000 0.000
O8 C9 #7 C10 #8 O16 6 1 1 6 0 -66.572 1.489 0.408 1.397 0.961
O16 C10 #8 C9 #7 H91 6 1 1 5 0 52.523 0.160 -0.654 1.072 0.279
O16 C10 #8 C9 #7 H92 6 1 1 5 0 172.176 0.028 -0.654 1.072 0.279
O16 C10 #8 C11 #9 N12 6 1 57 55 0 -30.061 0.000 0.000 0.000 0.000
O16 C10 #8 C11 #9 N15 6 1 57 55 0 148.420 0.000 0.000 0.000 0.000
N12 C11 #9 N15 #17 H15 55 57 55 36 0 177.091 0.025 0.273 8.025 0.692
N12 C13 #10 C14 #11 N15 55 1 1 55 5 0.009 1.700 0.200 -0.800 1.500
N12 C13 #10 C14 #11 H141 55 1 1 5 0 117.779 0.299 0.000 0.000 0.300
N12 C13 #10 C14 #11 H142 55 1 1 5 0 -117.733 0.299 0.000 0.000 0.300
N15 C11 #9 N12 #16 H12 55 57 55 36 0 -177.049 0.026 0.273 8.025 0.692
N15 C14 #11 C13 #10 H131 55 1 1 5 0 -117.772 0.299 0.000 0.000 0.300
N15 C14 #11 C13 #10 H132 55 1 1 5 0 117.745 0.299 0.000 0.000 0.300
H3 C3 #2 C4 #3 H4 5 37 37 5 0 -0.413 0.000 0.000 7.000 0.000
H4 C4 #3 C5 #4 H5 5 37 37 5 0 -0.037 0.000 0.000 7.000 0.000
H5 C5 #4 C6 #5 H6 5 37 37 5 0 -0.235 0.000 0.000 7.000 0.000
H12 N12 #16 C13 #10 H131 36 55 1 5 0 -63.809 -0.046 0.000 -0.058 0.084
H12 N12 #16 C13 #10 H132 36 55 1 5 0 57.288 -0.041 0.000 -0.058 0.084
H131 C13 #10 C14 #11 H141 5 1 1 5 0 -0.003 0.598 0.284 -1.386 0.314
H131 C13 #10 C14 #11 H142 5 1 1 5 0 124.486 -0.570 0.284 -1.386 0.314
H132 C13 #10 C14 #11 H141 5 1 1 5 0 -124.485 -0.570 0.284 -1.386 0.314
H132 C13 #10 C14 #11 H142 5 1 1 5 0 0.003 0.598 0.284 -1.386 0.314
H141 C14 #11 N15 #17 H15 5 1 55 36 0 63.707 -0.046 0.000 -0.058 0.084
H142 C14 #11 N15 #17 H15 5 1 55 36 0 -57.352 -0.041 0.000 -0.058 0.084
TOTAL TORSION STRAIN ENERGY = 8.8363
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
107.836 26.924 59.428 -32.503 79.112 1.801
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #4 C2 #1 2.789 4.044 5.922 -1.878 -1.086 4.193 0.068
C6 #5 C3 #2 2.793 3.980 5.838 -1.858 1.971 4.193 0.068
C7 #6 C4 #3 2.788 4.050 5.929 -1.879 -1.086 4.193 0.068
C9 #7 C2 #1 2.690 4.263 6.195 -1.932 2.100 4.075 0.067
C9 #7 C3 #2 4.073 -0.067 0.067 -0.133 -3.383 4.075 0.067
C9 #7 C6 #5 3.586 0.018 0.324 -0.306 -2.877 4.075 0.067
C10 #8 C3 #2 3.610 0.006 0.299 -0.293 -6.787 4.075 0.067
C10 #8 C6 #5 4.103 -0.066 0.061 -0.127 -7.975 4.075 0.067
C10 #8 C7 #6 2.720 3.838 5.640 -1.802 4.934 4.075 0.067
C11 #9 C2 #1 3.598 0.004 0.292 -0.288 3.401 4.055 0.066
C11 #9 C7 #6 4.120 -0.065 0.054 -0.119 3.967 4.055 0.066
C13 #10 C9 #7 4.439 -0.048 0.014 -0.062 10.139 3.938 0.068
C13 #10 C10 #8 3.749 -0.061 0.126 -0.187 21.338 3.938 0.068
C14 #11 C9 #7 4.476 -0.046 0.013 -0.058 10.055 3.938 0.068
C14 #11 C10 #8 3.753 -0.061 0.124 -0.185 21.316 3.938 0.068
C17 #12 C2 #1 3.482 0.088 0.458 -0.370 2.172 4.075 0.067
C17 #12 C3 #2 4.267 -0.062 0.037 -0.098 -3.231 4.075 0.067
C17 #12 C7 #6 4.066 -0.067 0.068 -0.135 1.864 4.075 0.067
C17 #12 C9 #7 3.712 -0.056 0.143 -0.200 5.191 3.938 0.068
C17 #12 C11 #9 3.067 0.566 1.226 -0.659 13.509 3.914 0.068
O1 #13 C4 #3 3.637 -0.041 0.169 -0.210 3.673 3.936 0.063
O1 #13 C5 #4 4.157 -0.057 0.031 -0.088 4.292 3.936 0.063
O1 #13 C6 #5 3.693 -0.050 0.140 -0.190 3.618 3.936 0.063
O1 #13 C14 #11 4.176 -0.052 0.018 -0.070 -13.944 3.771 0.068
O1 #13 C17 #12 2.756 1.464 2.496 -1.032 -9.008 3.771 0.068
O8 #14 C3 #2 3.692 -0.050 0.140 -0.190 3.619 3.936 0.063
O8 #14 C4 #3 4.155 -0.057 0.031 -0.088 4.294 3.936 0.063
O8 #14 C5 #4 3.635 -0.041 0.170 -0.211 3.675 3.936 0.063
O8 #14 C11 #9 3.746 -0.069 0.068 -0.137 -14.362 3.742 0.069
O8 #14 C17 #12 4.113 -0.055 0.022 -0.077 -8.097 3.771 0.068
O8 #14 O1 #13 2.906 0.310 0.879 -0.568 11.072 3.558 0.076
O16 #15 C2 #1 3.074 0.551 1.174 -0.623 -3.684 3.936 0.063
O16 #15 C3 #2 4.226 -0.054 0.025 -0.079 6.523 3.936 0.063
O16 #15 C6 #5 4.504 -0.041 0.011 -0.052 6.124 3.936 0.063
O16 #15 C7 #6 3.277 0.168 0.581 -0.412 -4.611 3.936 0.063
O16 #15 C13 #10 4.184 -0.051 0.018 -0.069 -21.500 3.771 0.068
O16 #15 O8 #14 2.942 0.240 0.765 -0.525 16.897 3.558 0.076
N12 #16 C9 #7 3.230 0.123 0.528 -0.405 -16.878 3.819 0.068
N12 #16 C17 #12 3.405 -0.004 0.284 -0.288 -21.368 3.819 0.068
N12 #16 O1 #13 3.602 -0.074 0.079 -0.153 19.628 3.621 0.074
N12 #16 O16 #15 2.768 0.888 1.729 -0.841 39.299 3.621 0.074
N15 #17 C2 #1 3.994 -0.064 0.060 -0.125 -5.378 3.975 0.064
N15 #17 C9 #7 3.303 0.056 0.407 -0.351 -16.509 3.819 0.068
N15 #17 C17 #12 4.033 -0.062 0.034 -0.095 -18.079 3.819 0.068
N15 #17 O1 #13 2.746 0.991 1.876 -0.885 25.638 3.621 0.074
N15 #17 O16 #15 3.595 -0.074 0.081 -0.154 30.375 3.621 0.074
H3 #18 C5 #4 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025
H3 #18 C6 #5 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H3 #18 C7 #6 3.407 -0.005 0.094 -0.099 0.892 3.793 0.025
H3 #18 O1 #13 2.575 0.351 0.721 -0.370 -5.158 3.325 0.035
H4 #19 C2 #1 3.402 -0.005 0.095 -0.100 0.893 3.793 0.025
H4 #19 C6 #5 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #19 C7 #6 3.876 -0.024 0.019 -0.043 1.047 3.793 0.025
H4 #19 H3 #18 2.477 0.056 0.197 -0.141 2.218 2.970 0.022
H5 #20 C2 #1 3.877 -0.024 0.019 -0.043 1.047 3.793 0.025
H5 #20 C3 #2 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #20 C7 #6 3.399 -0.004 0.096 -0.100 0.894 3.793 0.025
H5 #20 H4 #19 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H6 #21 C2 #1 3.404 -0.005 0.095 -0.099 0.892 3.793 0.025
H6 #21 C3 #2 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H6 #21 C4 #3 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025
H6 #21 O8 #14 2.568 0.366 0.742 -0.377 -5.173 3.325 0.035
H6 #21 H5 #20 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H91 #22 C2 #1 3.729 -0.024 0.031 -0.055 0.000 3.793 0.025
H91 #22 C7 #6 3.222 0.039 0.181 -0.142 0.000 3.793 0.025
H91 #22 C11 #9 2.728 0.339 0.664 -0.325 0.000 3.563 0.029
H91 #22 O1 #13 3.393 -0.035 0.027 -0.062 0.000 3.325 0.035
H91 #22 O16 #15 2.630 0.253 0.575 -0.323 0.000 3.325 0.035
H91 #22 N12 #16 3.048 -0.004 0.132 -0.136 0.000 3.409 0.033
H92 #23 C2 #1 2.979 0.198 0.433 -0.235 0.000 3.793 0.025
H92 #23 C6 #5 3.879 -0.024 0.018 -0.042 0.000 3.793 0.025
H92 #23 C7 #6 2.711 0.688 1.118 -0.430 0.000 3.793 0.025
H92 #23 C11 #9 2.673 0.447 0.817 -0.370 0.000 3.563 0.029
H92 #23 O1 #13 2.738 0.121 0.370 -0.249 0.000 3.325 0.035
H92 #23 O16 #15 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035
H92 #23 N12 #16 3.569 -0.030 0.018 -0.049 0.000 3.409 0.033
H92 #23 N15 #17 3.105 -0.015 0.106 -0.121 0.000 3.409 0.033
H12 #24 C9 #7 3.301 -0.033 0.030 -0.063 12.486 3.276 0.033
H12 #24 C10 #8 2.678 0.132 0.376 -0.245 27.318 3.276 0.033
H12 #24 C14 #11 3.365 -0.032 0.023 -0.055 16.066 3.276 0.033
H12 #24 C17 #12 3.176 -0.032 0.049 -0.081 12.969 3.276 0.033
H12 #24 O16 #15 2.452 -0.019 0.021 -0.039 -33.446 2.469 0.019
H12 #24 N15 #17 3.152 -0.036 0.035 -0.071 -27.788 3.146 0.036
H12 #24 H91 #22 2.891 -0.020 0.013 -0.034 0.000 2.792 0.021
H131 #25 C11 #9 3.020 0.049 0.218 -0.169 0.000 3.563 0.029
H131 #25 N15 #17 3.108 -0.015 0.104 -0.120 0.000 3.409 0.033
H131 #25 H12 #24 2.677 -0.020 0.036 -0.056 0.000 2.792 0.021
H132 #26 C11 #9 3.020 0.049 0.217 -0.169 0.000 3.563 0.029
H132 #26 N15 #17 3.107 -0.015 0.105 -0.120 0.000 3.409 0.033
H132 #26 H12 #24 2.647 -0.018 0.041 -0.060 0.000 2.792 0.021
H141 #27 C11 #9 3.019 0.049 0.218 -0.169 0.000 3.563 0.029
H141 #27 N12 #16 3.106 -0.015 0.105 -0.120 0.000 3.409 0.033
H141 #27 H131 #25 2.361 0.142 0.334 -0.191 0.000 2.970 0.022
H141 #27 H132 #26 2.965 -0.022 0.022 -0.044 0.000 2.970 0.022
H142 #28 C11 #9 3.019 0.049 0.218 -0.169 0.000 3.563 0.029
H142 #28 N12 #16 3.105 -0.015 0.105 -0.120 0.000 3.409 0.033
H142 #28 H131 #25 2.965 -0.022 0.022 -0.044 0.000 2.970 0.022
H142 #28 H132 #26 2.360 0.144 0.336 -0.192 0.000 2.970 0.022
H15 #29 C2 #1 3.542 -0.029 0.019 -0.048 3.432 3.403 0.031
H15 #29 C9 #7 3.438 -0.030 0.018 -0.048 11.996 3.276 0.033
H15 #29 C10 #8 2.701 0.111 0.342 -0.232 27.093 3.276 0.033
H15 #29 C13 #10 3.365 -0.032 0.023 -0.056 16.066 3.276 0.033
H15 #29 O1 #13 2.423 -0.019 0.024 -0.043 -21.902 2.469 0.019
H15 #29 N12 #16 3.154 -0.036 0.035 -0.071 -27.770 3.146 0.036
H15 #29 H141 #27 2.672 -0.019 0.037 -0.056 0.000 2.792 0.021
H15 #29 H142 #28 2.642 -0.018 0.042 -0.061 0.000 2.792 0.021
H171 #30 C2 #1 3.931 -0.023 0.016 -0.039 0.000 3.793 0.025
H171 #30 C10 #8 2.638 0.585 1.004 -0.419 0.000 3.599 0.028
H171 #30 C11 #9 2.761 0.284 0.585 -0.301 0.000 3.563 0.029
H171 #30 O1 #13 2.896 0.021 0.194 -0.174 0.000 3.325 0.035
H171 #30 N12 #16 3.021 0.003 0.147 -0.144 0.000 3.409 0.033
H171 #30 N15 #17 3.508 -0.032 0.023 -0.054 0.000 3.409 0.033
H172 #31 C2 #1 2.989 0.188 0.418 -0.231 0.000 3.793 0.025
H172 #31 C3 #2 3.490 -0.015 0.070 -0.085 0.000 3.793 0.025
H172 #31 C7 #6 3.714 -0.024 0.032 -0.056 0.000 3.793 0.025
H172 #31 C10 #8 2.756 0.330 0.647 -0.317 0.000 3.599 0.028
H172 #31 C11 #9 3.685 -0.027 0.019 -0.046 0.000 3.563 0.029
H172 #31 O1 #13 2.575 0.352 0.722 -0.370 0.000 3.325 0.035
H173 #32 C10 #8 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-METHYL-5-(2-(2-PYRAZINYL)VINYL)-3H-1,2-DITHIOLE-3-THIONE 981051411
New Structure Name/Conformational Index: DUVHUX10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON O OR S 2
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S S2 #2 S S3 #3 S=C N1 #4 NPYD
N2 #5 NPYD C1 #6 CB C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 C=C C6 #11 C=C C7 #12 CSS
C8 #13 C=C C9 #14 C=C C10 #15 CR H2 #16 HC
H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H101 #21 HC H102 #22 HC H103 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 S2 #2 15 S3 #3 16 N1 #4 38
N2 #5 38 C1 #6 37 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 2 C6 #11 2 C7 #12 3
C8 #13 2 C9 #14 2 C10 #15 1 H2 #16 5
H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H101 #21 5 H102 #22 5 H103 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 N1 #4 0.000
N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H101 #21 0.000 H102 #22 0.000 H103 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.101 S2 #2 -0.141 S3 #3 -0.380 N1 #4 -0.620
N2 #5 -0.620 C1 #6 0.338 C2 #7 0.160 C3 #8 0.160
C4 #9 0.160 C5 #10 -0.178 C6 #11 -0.150 C7 #12 0.507
C8 #13 -0.124 C9 #14 0.101 C10 #15 0.138 H2 #16 0.150
H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150
H101 #21 0.000 H102 #22 0.000 H103 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 64.08286
Bond Stretching 2.64179
Angle Bending 4.60321
Out-of-Plane Bending 0.04476
Stretch-Bend 0.93025
Bond Torsion
Rotatable Bonds -1.13858
Ring Bonds -0.21490
Total Torsion -1.35348
Nonbonded
vdW Repulsion 51.53873
vdW Attraction -24.95874
Net vdW 26.57999
Electrostatic 30.63635
RMS gradient = 2.98E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 S2 #2 15 15 0 2.028 2.050 -0.022 0.094 2.531
S1 #1 C9 #14 15 2 0 1.748 1.720 0.028 0.202 3.896
S2 #2 C7 #12 15 3 0 1.757 1.748 0.009 0.022 3.536
S3 #3 C7 #12 16 3 0 1.677 1.665 0.012 0.046 4.735
N1 #4 C1 #6 38 37 0 1.357 1.333 0.024 0.219 5.737
N1 #4 C4 #9 38 37 0 1.354 1.333 0.021 0.175 5.737
N2 #5 C2 #7 38 37 0 1.357 1.333 0.024 0.224 5.737
N2 #5 C3 #8 38 37 0 1.351 1.333 0.018 0.123 5.737
C1 #6 C2 #7 37 37 0 1.394 1.374 0.020 0.148 5.573
C1 #6 C5 #10 37 2 1 1.471 1.449 0.022 0.161 5.007
C2 #7 H2 #16 37 5 0 1.085 1.084 0.001 0.000 5.306
C3 #8 C4 #9 37 37 0 1.384 1.374 0.010 0.039 5.573
C3 #8 H3 #17 37 5 0 1.084 1.084 0.000 0.000 5.306
C4 #9 H4 #18 37 5 0 1.084 1.084 0.000 0.000 5.306
C5 #10 C6 #11 2 2 0 1.346 1.333 0.013 0.114 9.505
C5 #10 H5 #19 2 5 0 1.086 1.083 0.003 0.002 5.170
C6 #11 C9 #14 2 2 1 1.460 1.430 0.030 0.327 5.310
C6 #11 H6 #20 2 5 0 1.089 1.083 0.006 0.013 5.170
C7 #12 C8 #13 3 2 1 1.502 1.468 0.034 0.346 4.565
C8 #13 C9 #14 2 2 0 1.353 1.333 0.020 0.254 9.505
C8 #13 C10 #15 2 1 0 1.502 1.482 0.020 0.129 4.539
C10 #15 H101 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #15 H102 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #15 H103 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.6418
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 S1 #1 C9 15 15 2 0 94.397 97.789 -3.392 0.376 1.457
S1 S2 #2 C7 15 15 3 0 95.661 99.399 -3.738 0.441 1.403
C1 N1 #4 C4 37 38 37 0 115.904 115.406 0.498 0.006 1.085
C2 N2 #5 C3 37 38 37 0 115.076 115.406 -0.330 0.003 1.085
N1 C1 #6 C2 38 37 37 0 120.958 126.139 -5.181 0.363 0.596
N1 C1 #6 C5 38 37 2 1 117.975 117.220 0.755 0.013 1.029
C2 C1 #6 C5 37 37 2 1 121.067 119.695 1.372 0.029 0.712
N2 C2 #7 C1 38 37 37 0 123.199 126.139 -2.940 0.115 0.596
N2 C2 #7 H2 38 37 5 0 114.985 115.588 -0.603 0.006 0.693
C1 C2 #7 H2 37 37 5 0 121.816 120.571 1.245 0.019 0.563
N2 C3 #8 C4 38 37 37 0 122.264 126.139 -3.875 0.201 0.596
N2 C3 #8 H3 38 37 5 0 116.131 115.588 0.543 0.004 0.693
C4 C3 #8 H3 37 37 5 0 121.605 120.571 1.034 0.013 0.563
N1 C4 #9 C3 38 37 37 0 122.599 126.139 -3.540 0.168 0.596
N1 C4 #9 H4 38 37 5 0 115.970 115.588 0.382 0.002 0.693
C3 C4 #9 H4 37 37 5 0 121.430 120.571 0.859 0.009 0.563
C1 C5 #10 C6 37 2 2 1 123.652 117.508 6.144 0.474 0.598
C1 C5 #10 H5 37 2 5 1 115.226 117.423 -2.197 0.053 0.491
C6 C5 #10 H5 2 2 5 0 121.119 121.004 0.115 0.000 0.535
C5 C6 #11 C9 2 2 2 1 127.013 121.550 5.463 0.470 0.747
C5 C6 #11 H6 2 2 5 0 117.219 121.004 -3.785 0.172 0.535
C9 C6 #11 H6 2 2 5 1 115.768 118.442 -2.674 0.074 0.463
S2 C7 #12 S3 15 3 16 0 120.993 124.329 -3.336 0.245 0.981
S2 C7 #12 C8 15 3 2 1 111.418 112.105 -0.687 0.011 1.057
S3 C7 #12 C8 16 3 2 1 127.574 124.850 2.724 0.141 0.881
C7 C8 #13 C9 3 2 2 1 115.273 111.297 3.976 0.184 0.545
C7 C8 #13 C10 3 2 1 1 117.911 116.104 1.807 0.049 0.698
C9 C8 #13 C10 2 2 1 0 126.787 122.141 4.646 0.308 0.672
S1 C9 #14 C6 15 2 2 1 118.695 119.466 -0.771 0.012 0.949
S1 C9 #14 C8 15 2 2 0 117.613 121.553 -3.940 0.325 0.931
C6 C9 #14 C8 2 2 2 1 123.483 121.550 1.933 0.060 0.747
C8 C10 #15 H101 2 1 5 0 113.235 110.292 2.943 0.118 0.632
C8 C10 #15 H102 2 1 5 0 110.784 110.292 0.492 0.003 0.632
C8 C10 #15 H103 2 1 5 0 110.473 110.292 0.181 0.000 0.632
H101 C10 #15 H102 5 1 5 0 105.597 108.836 -3.239 0.121 0.516
H101 C10 #15 H103 5 1 5 0 107.763 108.836 -1.073 0.013 0.516
H102 C10 #15 H103 5 1 5 0 108.772 108.836 -0.064 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 4.6032
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 S1 #1 C9 15 15 2 0 94.397 -3.392 -0.022 0.047 0.250
C9 S1 #1 S2 2 15 15 0 94.397 -3.392 0.028 -0.059 0.250
S1 S2 #2 C7 15 15 3 0 95.661 -3.738 -0.022 0.052 0.250
C7 S2 #2 S1 3 15 15 0 95.661 -3.738 0.009 -0.022 0.250
C1 N1 #4 C4 37 38 37 0 115.904 0.498 0.024 -0.010 -0.342
C4 N1 #4 C1 37 38 37 0 115.904 0.498 0.021 -0.009 -0.342
C2 N2 #5 C3 37 38 37 0 115.076 -0.330 0.024 0.007 -0.342
C3 N2 #5 C2 37 38 37 0 115.076 -0.330 0.018 0.005 -0.342
N1 C1 #6 C2 38 37 37 0 120.958 -5.181 0.024 0.143 -0.466
C2 C1 #6 N1 37 37 38 0 120.958 -5.181 0.020 0.108 -0.424
N1 C1 #6 C5 38 37 2 1 117.975 0.755 0.024 0.013 0.300
C5 C1 #6 N1 2 37 38 1 117.975 0.755 0.022 0.012 0.300
C2 C1 #6 C5 37 37 2 1 121.067 1.372 0.020 0.016 0.235
C5 C1 #6 C2 2 37 37 1 121.067 1.372 0.022 0.024 0.321
N2 C2 #7 C1 38 37 37 0 123.199 -2.940 0.024 0.082 -0.466
C1 C2 #7 N2 37 37 38 0 123.199 -2.940 0.020 0.061 -0.424
N2 C2 #7 H2 38 37 5 0 114.985 -0.603 0.024 -0.014 0.389
H2 C2 #7 N2 5 37 38 0 114.985 -0.603 0.001 0.000 0.267
C1 C2 #7 H2 37 37 5 0 121.816 1.245 0.020 0.015 0.250
H2 C2 #7 C1 5 37 37 0 121.816 1.245 0.001 0.001 0.279
N2 C3 #8 C4 38 37 37 0 122.264 -3.875 0.018 0.080 -0.466
C4 C3 #8 N2 37 37 38 0 122.264 -3.875 0.010 0.041 -0.424
N2 C3 #8 H3 38 37 5 0 116.131 0.543 0.018 0.009 0.389
H3 C3 #8 N2 5 37 38 0 116.131 0.543 0.000 0.000 0.267
C4 C3 #8 H3 37 37 5 0 121.605 1.034 0.010 0.007 0.250
H3 C3 #8 C4 5 37 37 0 121.605 1.034 0.000 0.000 0.279
N1 C4 #9 C3 38 37 37 0 122.599 -3.540 0.021 0.087 -0.466
C3 C4 #9 N1 37 37 38 0 122.599 -3.540 0.010 0.038 -0.424
N1 C4 #9 H4 38 37 5 0 115.970 0.382 0.021 0.008 0.389
H4 C4 #9 N1 5 37 38 0 115.970 0.382 0.000 0.000 0.267
C3 C4 #9 H4 37 37 5 0 121.430 0.859 0.010 0.005 0.250
H4 C4 #9 C3 5 37 37 0 121.430 0.859 0.000 0.000 0.279
C1 C5 #10 C6 37 2 2 2 123.652 6.144 0.022 0.057 0.172
C6 C5 #10 C1 2 2 37 2 123.652 6.144 0.013 0.029 0.143
C1 C5 #10 H5 37 2 5 2 115.226 -2.197 0.022 -0.034 0.288
H5 C5 #10 C1 5 2 37 2 115.226 -2.197 0.003 -0.002 0.153
C6 C5 #10 H5 2 2 5 0 121.119 0.115 0.013 0.001 0.207
H5 C5 #10 C6 5 2 2 0 121.119 0.115 0.003 0.000 0.157
C5 C6 #11 C9 2 2 2 1 127.013 5.463 0.013 0.039 0.219
C9 C6 #11 C5 2 2 2 1 127.013 5.463 0.030 0.103 0.250
C5 C6 #11 H6 2 2 5 0 117.219 -3.785 0.013 -0.026 0.207
H6 C6 #11 C5 5 2 2 0 117.219 -3.785 0.006 -0.009 0.157
C9 C6 #11 H6 2 2 5 1 115.768 -2.674 0.030 -0.054 0.267
H6 C6 #11 C9 5 2 2 1 115.768 -2.674 0.006 -0.006 0.159
S2 C7 #12 S3 15 3 16 0 120.993 -3.336 0.009 -0.039 0.500
S3 C7 #12 S2 16 3 15 0 120.993 -3.336 0.012 -0.049 0.500
S2 C7 #12 C8 15 3 2 1 111.418 -0.687 0.009 -0.008 0.500
C8 C7 #12 S2 2 3 15 1 111.418 -0.687 0.034 -0.017 0.300
S3 C7 #12 C8 16 3 2 1 127.574 2.724 0.012 0.040 0.500
C8 C7 #12 S3 2 3 16 1 127.574 2.724 0.034 0.069 0.300
C7 C8 #13 C9 3 2 2 2 115.273 3.976 0.034 0.038 0.112
C9 C8 #13 C7 2 2 3 2 115.273 3.976 0.020 0.030 0.155
C7 C8 #13 C10 3 2 1 2 117.911 1.807 0.034 0.044 0.292
C10 C8 #13 C7 1 2 3 2 117.911 1.807 0.020 0.022 0.244
C9 C8 #13 C10 2 2 1 0 126.787 4.646 0.020 0.047 0.207
C10 C8 #13 C9 1 2 2 0 126.787 4.646 0.020 0.048 0.203
S1 C9 #14 C6 15 2 2 1 118.695 -0.771 0.028 -0.027 0.500
C6 C9 #14 S1 2 2 15 1 118.695 -0.771 0.030 -0.018 0.300
S1 C9 #14 C8 15 2 2 0 117.613 -3.940 0.028 -0.137 0.500
C8 C9 #14 S1 2 2 15 0 117.613 -3.940 0.020 -0.058 0.300
C6 C9 #14 C8 2 2 2 1 123.483 1.933 0.030 0.037 0.250
C8 C9 #14 C6 2 2 2 1 123.483 1.933 0.020 0.021 0.219
C8 C10 #15 H101 2 1 5 0 113.235 2.943 0.020 0.035 0.234
H101 C10 #15 C8 5 1 2 0 113.235 2.943 0.000 0.000 0.088
C8 C10 #15 H102 2 1 5 0 110.784 0.492 0.020 0.006 0.234
H102 C10 #15 C8 5 1 2 0 110.784 0.492 0.002 0.000 0.088
C8 C10 #15 H103 2 1 5 0 110.473 0.181 0.020 0.002 0.234
H103 C10 #15 C8 5 1 2 0 110.473 0.181 0.002 0.000 0.088
H101 C10 #15 H102 5 1 5 0 105.597 -3.239 0.000 0.000 0.115
H102 C10 #15 H101 5 1 5 0 105.597 -3.239 0.002 -0.002 0.115
H101 C10 #15 H103 5 1 5 0 107.763 -1.073 0.000 0.000 0.115
H103 C10 #15 H101 5 1 5 0 107.763 -1.073 0.002 -0.001 0.115
H102 C10 #15 H103 5 1 5 0 108.772 -0.064 0.002 0.000 0.115
H103 C10 #15 H102 5 1 5 0 108.772 -0.064 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9302
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C5 #10 38 37 37 2 -0.095 0.000 0.035
N1 C1 C5 C2 #7 38 37 2 37 0.092 0.000 0.035
C2 C1 C5 N1 #4 37 37 2 38 -0.095 0.000 0.035
N2 C2 C1 H2 #16 38 37 37 5 0.000 0.000 0.046
N2 C2 H2 C1 #6 38 37 5 37 0.000 0.000 0.046
C1 C2 H2 N2 #5 37 37 5 38 0.000 0.000 0.046
N2 C3 C4 H3 #17 38 37 37 5 0.000 0.000 0.046
N2 C3 H3 C4 #9 38 37 5 37 0.000 0.000 0.046
C4 C3 H3 N2 #5 37 37 5 38 0.000 0.000 0.046
N1 C4 C3 H4 #18 38 37 37 5 0.000 0.000 0.046
N1 C4 H4 C3 #8 38 37 5 37 0.000 0.000 0.046
C3 C4 H4 N1 #4 37 37 5 38 0.000 0.000 0.046
C1 C5 C6 H5 #19 37 2 2 5 0.503 0.000 0.017
C1 C5 H5 C6 #11 37 2 5 2 -0.463 0.000 0.017
C6 C5 H5 C1 #6 2 2 5 37 0.489 0.000 0.017
C5 C6 C9 H6 #20 2 2 2 5 0.157 0.000 0.013
C5 C6 H6 C9 #14 2 2 5 2 -0.141 0.000 0.013
C9 C6 H6 C5 #10 2 2 5 2 0.139 0.000 0.013
S2 C7 S3 C8 #13 15 3 16 2 -1.190 0.004 0.130
S2 C7 C8 S3 #3 15 3 2 16 1.096 0.003 0.130
S3 C7 C8 S2 #2 16 3 2 15 -1.287 0.005 0.130
C7 C8 C9 C10 #15 3 2 2 1 1.620 0.001 0.026
C7 C8 C10 C9 #14 3 2 1 2 -1.658 0.002 0.026
C9 C8 C10 C7 #12 2 2 1 3 1.829 0.002 0.026
S1 C9 C6 C8 #13 15 2 2 2 -4.493 0.009 0.020
S1 C9 C8 C6 #11 15 2 2 2 4.448 0.009 0.020
C6 C9 C8 S1 #1 2 2 2 15 -4.726 0.010 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0448
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 S2 #2 C7 #12 S3 15 15 3 16 0 159.246 0.179 0.000 1.423 0.000
S1 S2 #2 C7 #12 C8 15 15 3 2 2 -22.032 0.200 0.000 1.423 0.000
S1 C9 #14 C6 #11 C5 15 2 2 2 1 -22.470 0.263 0.000 1.800 0.000
S1 C9 #14 C6 #11 H6 15 2 2 5 1 157.356 0.267 0.000 1.800 0.000
S1 C9 #14 C8 #13 C7 15 2 2 3 0 3.077 0.035 0.000 12.000 0.000
S1 C9 #14 C8 #13 C10 15 2 2 1 0 -178.945 0.004 0.000 12.000 0.000
S2 S1 #1 C9 #14 C6 15 15 2 2 2 168.908 0.053 0.000 1.423 0.000
S2 S1 #1 C9 #14 C8 15 15 2 2 0 -16.164 0.110 0.000 1.423 0.000
S2 C7 #12 C8 #13 C9 15 3 2 2 1 14.992 0.167 0.000 2.500 0.000
S2 C7 #12 C8 #13 C10 15 3 2 1 1 -163.175 0.209 0.000 2.500 0.000
S3 C7 #12 C8 #13 C9 16 3 2 2 1 -166.391 0.138 0.000 2.500 0.000
S3 C7 #12 C8 #13 C10 16 3 2 1 1 15.442 0.177 0.000 2.500 0.000
N1 C1 #6 C2 #7 N2 38 37 37 38 0 -0.021 0.000 0.000 7.000 0.000
N1 C1 #6 C2 #7 H2 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
N1 C1 #6 C5 #10 C6 38 37 2 2 1 0.985 0.001 0.000 2.000 0.000
N1 C1 #6 C5 #10 H5 38 37 2 5 1 -178.459 0.001 0.000 2.000 0.000
N1 C4 #9 C3 #8 N2 38 37 37 38 0 0.003 0.000 0.000 7.000 0.000
N1 C4 #9 C3 #8 H3 38 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
N2 C2 #7 C1 #6 C5 38 37 37 2 0 -179.910 0.000 0.000 7.000 0.000
N2 C3 #8 C4 #9 H4 38 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C1 N1 #4 C4 #9 C3 37 38 37 37 0 -0.067 0.000 0.000 7.000 0.000
C1 N1 #4 C4 #9 H4 37 38 37 5 0 179.931 0.000 0.000 7.000 0.000
C1 C2 #7 N2 #5 C3 37 37 38 37 0 -0.043 0.000 0.000 7.000 0.000
C1 C5 #10 C6 #11 C9 37 2 2 2 0 179.870 0.000 0.000 12.000 0.000
C1 C5 #10 C6 #11 H6 37 2 2 5 0 0.047 0.000 0.000 12.000 0.000
C2 N2 #5 C3 #8 C4 37 38 37 37 0 0.051 0.000 0.000 7.000 0.000
C2 N2 #5 C3 #8 H3 37 38 37 5 0 -179.950 0.000 0.000 7.000 0.000
C2 C1 #6 N1 #4 C4 37 37 38 37 0 0.074 0.000 0.000 7.000 0.000
C2 C1 #6 C5 #10 C6 37 37 2 2 1 -179.123 0.001 0.000 1.542 0.434
C2 C1 #6 C5 #10 H5 37 37 2 5 1 1.433 -0.356 0.000 1.308 -0.357
C3 N2 #5 C2 #7 H2 37 38 37 5 0 179.935 0.000 0.000 7.000 0.000
C4 N1 #4 C1 #6 C5 37 38 37 2 0 179.967 0.000 0.000 7.000 0.000
C5 C1 #6 C2 #7 H2 2 37 37 5 0 0.114 0.000 0.000 7.000 0.000
C5 C6 #11 C9 #14 C8 2 2 2 2 1 162.920 0.306 0.094 1.621 0.877
C6 C9 #14 C8 #13 C7 2 2 2 3 0 177.743 0.019 0.000 12.000 0.000
C6 C9 #14 C8 #13 C10 2 2 2 1 0 -4.280 0.067 0.000 12.000 0.000
C7 S2 #2 S1 #1 C9 3 15 15 2 0 19.952 -1.573 -1.400 -8.300 1.000
C7 C8 #13 C10 #15 H101 3 2 1 5 2 164.644 -0.017 0.000 0.000 -0.108
C7 C8 #13 C10 #15 H102 3 2 1 5 2 46.226 -0.013 0.000 0.000 -0.108
C7 C8 #13 C10 #15 H103 3 2 1 5 2 -74.380 -0.015 0.000 0.000 -0.108
C8 C9 #14 C6 #11 H6 2 2 2 5 1 -17.255 -0.269 0.317 1.421 -0.870
C9 C6 #11 C5 #10 H5 2 2 2 5 0 -0.718 0.002 0.000 12.000 0.000
C9 C8 #13 C10 #15 H101 2 2 1 5 0 -13.286 0.000 0.501 -0.410 -0.535
C9 C8 #13 C10 #15 H102 2 2 1 5 0 -131.705 -0.631 0.501 -0.410 -0.535
C9 C8 #13 C10 #15 H103 2 2 1 5 0 107.690 -0.679 0.501 -0.410 -0.535
H3 C3 #8 C4 #9 H4 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000
H5 C5 #10 C6 #11 H6 5 2 2 5 0 179.459 0.001 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.3535
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
56.078 26.580 51.539 -24.959 30.636 -1.139
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S3 #3 S1 #1 4.418 -0.258 0.360 -0.618 2.139 4.529 0.263
N2 #5 N1 #4 2.834 0.960 1.822 -0.862 33.190 3.735 0.072
C1 #6 S1 #1 4.634 -0.112 0.048 -0.160 -2.423 4.286 0.134
C3 #8 C1 #6 2.693 5.604 7.946 -2.342 4.916 4.193 0.068
C4 #9 C2 #7 2.665 6.149 8.650 -2.501 2.348 4.193 0.068
C5 #10 S1 #1 3.183 2.366 4.202 -1.835 1.388 4.286 0.134
C5 #10 S2 #2 4.932 -0.085 0.021 -0.106 1.677 4.286 0.134
C5 #10 N2 #5 3.758 -0.053 0.142 -0.195 7.235 3.995 0.065
C5 #10 C3 #8 4.163 -0.068 0.074 -0.142 -2.250 4.193 0.068
C5 #10 C4 #9 3.646 0.044 0.381 -0.337 -1.923 4.193 0.068
C6 #11 S2 #2 4.194 -0.132 0.176 -0.308 1.241 4.286 0.134
C6 #11 S3 #3 5.306 -0.068 0.013 -0.081 3.534 4.459 0.128
C6 #11 N1 #4 2.854 1.845 2.995 -1.149 7.976 3.995 0.065
C6 #11 C2 #7 3.738 -0.004 0.283 -0.287 -1.578 4.193 0.068
C6 #11 C4 #9 4.206 -0.068 0.065 -0.133 -1.872 4.193 0.068
C7 #12 C6 #11 3.804 -0.047 0.169 -0.217 -4.911 4.095 0.067
C8 #13 C5 #10 3.721 0.003 0.299 -0.295 1.459 4.193 0.068
C9 #14 S3 #3 4.005 -0.028 0.487 -0.514 -2.357 4.459 0.128
C9 #14 N1 #4 4.311 -0.055 0.024 -0.079 -4.769 3.995 0.065
C9 #14 C1 #6 3.867 -0.043 0.187 -0.230 2.173 4.193 0.068
C10 #15 S1 #1 4.117 -0.127 0.156 -0.283 -0.834 4.180 0.128
C10 #15 S2 #2 4.086 -0.126 0.171 -0.297 -1.173 4.180 0.128
C10 #15 S3 #3 3.247 2.091 3.712 -1.621 -3.967 4.372 0.118
C10 #15 C5 #10 4.369 -0.057 0.027 -0.084 -1.853 4.075 0.067
C10 #15 C6 #11 3.059 1.023 1.875 -0.852 -1.661 4.075 0.067
H2 #16 N1 #4 3.382 -0.032 0.041 -0.073 -6.748 3.450 0.032
H2 #16 C3 #8 3.251 0.029 0.163 -0.134 1.811 3.793 0.025
H2 #16 C4 #9 3.750 -0.025 0.028 -0.053 2.098 3.793 0.025
H2 #16 C5 #10 2.745 0.596 0.993 -0.397 -2.384 3.793 0.025
H3 #17 N1 #4 3.384 -0.032 0.041 -0.072 -6.745 3.450 0.032
H3 #17 C1 #6 3.777 -0.025 0.026 -0.051 4.405 3.793 0.025
H3 #17 C2 #7 3.260 0.027 0.158 -0.132 1.806 3.793 0.025
H4 #18 N2 #5 3.377 -0.032 0.042 -0.073 -6.759 3.450 0.032
H4 #18 C1 #6 3.268 0.024 0.153 -0.130 3.810 3.793 0.025
H4 #18 C2 #7 3.749 -0.025 0.028 -0.053 2.098 3.793 0.025
H4 #18 H3 #17 2.517 0.037 0.163 -0.126 2.183 2.970 0.022
H5 #19 S1 #1 2.849 1.055 1.765 -0.711 -1.735 3.929 0.044
H5 #19 N1 #4 3.370 -0.031 0.043 -0.075 -6.773 3.450 0.032
H5 #19 C2 #7 2.661 0.848 1.333 -0.485 2.205 3.793 0.025
H5 #19 C9 #14 2.796 0.477 0.830 -0.353 1.326 3.793 0.025
H5 #19 H2 #16 2.458 0.066 0.214 -0.147 2.979 2.970 0.022
H6 #20 S1 #1 3.711 -0.038 0.091 -0.129 -1.003 3.929 0.044
H6 #20 N1 #4 2.482 0.831 1.368 -0.537 -12.198 3.450 0.032
H6 #20 C1 #6 2.671 0.813 1.286 -0.473 4.645 3.793 0.025
H6 #20 C2 #7 4.056 -0.021 0.010 -0.032 1.941 3.793 0.025
H6 #20 C4 #9 3.790 -0.025 0.025 -0.049 2.075 3.793 0.025
H6 #20 C8 #13 2.702 0.715 1.154 -0.439 -1.680 3.793 0.025
H6 #20 C10 #15 2.729 0.377 0.713 -0.337 2.477 3.599 0.028
H6 #20 H5 #19 3.064 -0.021 0.014 -0.035 1.800 2.970 0.022
H101 #21 S3 #3 4.330 -0.036 0.023 -0.058 0.000 4.159 0.038
H101 #21 C5 #10 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025
H101 #21 C6 #11 2.714 0.681 1.108 -0.428 0.000 3.793 0.025
H101 #21 C7 #12 3.506 -0.026 0.043 -0.069 0.000 3.633 0.027
H101 #21 C9 #14 2.755 0.571 0.959 -0.388 0.000 3.793 0.025
H101 #21 H6 #20 2.125 0.597 0.973 -0.375 0.000 2.970 0.022
H102 #22 S2 #2 4.310 -0.035 0.013 -0.048 0.000 3.929 0.044
H102 #22 S3 #3 3.076 0.708 1.243 -0.535 0.000 4.159 0.038
H102 #22 C6 #11 3.932 -0.023 0.015 -0.039 0.000 3.793 0.025
H102 #22 C7 #12 2.767 0.347 0.668 -0.320 0.000 3.633 0.027
H102 #22 C9 #14 3.316 0.012 0.130 -0.118 0.000 3.793 0.025
H103 #23 S3 #3 3.266 0.306 0.671 -0.364 0.000 4.159 0.038
H103 #23 C6 #11 3.648 -0.023 0.040 -0.063 0.000 3.793 0.025
H103 #23 C7 #12 2.963 0.115 0.321 -0.206 0.000 3.633 0.027
H103 #23 C9 #14 3.188 0.052 0.204 -0.152 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-METHYL-8-AZAXANTHINE MONOHYDRATE (ANTIALLERGIC AGENT) 981051411
New Structure Name/Conformational Index: DUVXIB
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 8
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 CONN N3 #3 NC=O C4 #4 C5B
C5 #5 C5B C6 #6 C=ON N7 #7 N5A N8 #8 NPYL
N9 #9 N5A O2 #10 O=CN C3 #11 CR O6 #12 O=CN
H1 #13 HNCO H13 #14 HC H23 #15 HC H33 #16 HC
H8 #17 HPYL
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 N3 #3 10 C4 #4 64
C5 #5 64 C6 #6 3 N7 #7 65 N8 #8 39
N9 #9 65 O2 #10 7 C3 #11 1 O6 #12 7
H1 #13 28 H13 #14 5 H23 #15 5 H33 #16 5
H8 #17 23
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000
N9 #9 0.000 O2 #10 0.000 C3 #11 0.000 O6 #12 0.000
H1 #13 0.000 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.490 C2 #2 0.690 N3 #3 -0.423 C4 #4 0.352
C5 #5 0.203 C6 #6 0.716 N7 #7 -0.707 N8 #8 0.566
N9 #9 -0.707 O2 #10 -0.570 C3 #11 0.300 O6 #12 -0.570
H1 #13 0.370 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000
H8 #17 0.270
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -72.46525
Bond Stretching 0.77208
Angle Bending 8.07378
Out-of-Plane Bending 0.00000
Stretch-Bend -0.06839
Bond Torsion
Rotatable Bonds -1.04187
Ring Bonds 1.49600
Total Torsion 0.45413
Nonbonded
vdW Repulsion 26.51785
vdW Attraction -14.02223
Net vdW 12.49562
Electrostatic -94.19247
RMS gradient = 3.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.383 1.369 0.014 0.078 5.829
N1 #1 C6 #6 10 3 0 1.383 1.369 0.014 0.075 5.829
N1 #1 H1 #13 10 28 0 1.009 1.015 -0.006 0.018 6.663
C2 #2 N3 #3 3 10 0 1.390 1.369 0.021 0.180 5.829
C2 #2 O2 #10 3 7 0 1.230 1.222 0.008 0.062 12.950
N3 #3 C4 #4 10 64 0 1.384 1.376 0.008 0.029 5.952
N3 #3 C3 #11 10 1 0 1.451 1.436 0.015 0.075 4.664
C4 #4 C5 #5 64 64 0 1.402 1.418 -0.016 0.085 4.313
C4 #4 N9 #9 64 65 0 1.335 1.335 0.000 0.000 8.258
C5 #5 C6 #6 64 3 1 1.442 1.431 0.011 0.047 5.288
C5 #5 N7 #7 64 65 0 1.340 1.335 0.005 0.018 8.258
C6 #6 O6 #12 3 7 0 1.227 1.222 0.005 0.021 12.950
N7 #7 N8 #8 65 39 0 1.347 1.339 0.008 0.024 5.513
N8 #8 N9 #9 39 65 0 1.349 1.339 0.010 0.039 5.513
N8 #8 H8 #17 39 23 0 1.018 1.012 0.006 0.020 7.112
C3 #11 H13 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #11 H23 #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #11 H33 #16 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.7721
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 3 0 128.369 120.274 8.095 0.961 0.709
C2 N1 #1 H1 3 10 28 0 115.754 120.277 -4.523 0.266 0.575
C6 N1 #1 H1 3 10 28 0 115.877 120.277 -4.400 0.252 0.575
N1 C2 #2 N3 10 3 10 0 117.342 114.923 2.419 0.203 1.612
N1 C2 #2 O2 10 3 7 0 118.745 127.152 -8.407 1.488 0.907
N3 C2 #2 O2 10 3 7 0 123.913 127.152 -3.239 0.213 0.907
C2 N3 #3 C4 3 10 64 0 118.544 117.574 0.970 0.021 1.048
C2 N3 #3 C3 3 10 1 0 120.562 119.600 0.962 0.017 0.821
C4 N3 #3 C3 64 10 1 0 120.894 121.315 -0.421 0.004 0.960
N3 C4 #4 C5 10 64 64 0 122.596 125.735 -3.139 0.197 0.893
N3 C4 #4 N9 10 64 65 0 127.623 124.788 2.835 0.175 1.016
C5 C4 #4 N9 64 64 65 0 109.781 113.570 -3.789 0.296 0.916
C4 C5 #5 C6 64 64 3 1 120.642 128.286 -7.644 1.044 0.774
C4 C5 #5 N7 64 64 65 0 110.028 113.570 -3.542 0.258 0.916
C6 C5 #5 N7 3 64 65 1 129.330 120.954 8.376 1.409 0.973
N1 C6 #6 C5 10 3 64 1 112.507 113.233 -0.726 0.013 1.098
N1 C6 #6 O6 10 3 7 0 121.845 127.152 -5.307 0.581 0.907
C5 C6 #6 O6 64 3 7 1 125.648 124.133 1.515 0.053 1.071
C5 N7 #7 N8 64 65 39 0 100.850 101.550 -0.700 0.019 1.738
N7 N8 #8 N9 65 39 65 0 118.145 116.898 1.247 0.049 1.462
N7 N8 #8 H8 65 39 23 0 120.870 118.352 2.518 0.103 0.752
N9 N8 #8 H8 65 39 23 0 120.985 118.352 2.633 0.112 0.752
C4 N9 #9 N8 64 65 39 0 101.195 101.550 -0.355 0.005 1.738
N3 C3 #11 H13 10 1 5 0 109.104 107.646 1.458 0.034 0.740
N3 C3 #11 H23 10 1 5 0 111.684 107.646 4.038 0.257 0.740
N3 C3 #11 H33 10 1 5 0 109.105 107.646 1.459 0.034 0.740
H13 C3 #11 H23 5 1 5 0 108.618 108.836 -0.218 0.001 0.516
H13 C3 #11 H33 5 1 5 0 109.685 108.836 0.849 0.008 0.516
H23 C3 #11 H33 5 1 5 0 108.624 108.836 -0.212 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 8.0738
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 3 0 128.369 8.095 0.014 -0.061 -0.219
C6 N1 #1 C2 3 10 3 0 128.369 8.095 0.014 -0.060 -0.219
C2 N1 #1 H1 3 10 28 0 115.754 -4.523 0.014 -0.021 0.137
H1 N1 #1 C2 28 10 3 0 115.754 -4.523 -0.006 0.005 0.066
C6 N1 #1 H1 3 10 28 0 115.877 -4.400 0.014 -0.020 0.137
H1 N1 #1 C6 28 10 3 0 115.877 -4.400 -0.006 0.004 0.066
N1 C2 #2 N3 10 3 10 0 117.342 2.419 0.014 0.088 1.050
N3 C2 #2 N1 10 3 10 0 117.342 2.419 0.021 0.135 1.050
N1 C2 #2 O2 10 3 7 0 118.745 -8.407 0.014 -0.103 0.353
O2 C2 #2 N1 7 3 10 0 118.745 -8.407 0.008 -0.134 0.771
N3 C2 #2 O2 10 3 7 0 123.913 -3.239 0.021 -0.061 0.353
O2 C2 #2 N3 7 3 10 0 123.913 -3.239 0.008 -0.052 0.771
C2 N3 #3 C4 3 10 64 0 118.544 0.970 0.021 0.015 0.300
C4 N3 #3 C2 64 10 3 0 118.544 0.970 0.008 0.006 0.300
C2 N3 #3 C3 3 10 1 0 120.562 0.962 0.021 0.017 0.340
C3 N3 #3 C2 1 10 3 0 120.562 0.962 0.015 -0.001 -0.021
C4 N3 #3 C3 64 10 1 0 120.894 -0.421 0.008 -0.003 0.300
C3 N3 #3 C4 1 10 64 0 120.894 -0.421 0.015 -0.005 0.300
N3 C4 #4 C5 10 64 64 0 122.596 -3.139 0.008 -0.020 0.300
C5 C4 #4 N3 64 64 10 0 122.596 -3.139 -0.016 0.039 0.300
N3 C4 #4 N9 10 64 65 0 127.623 2.835 0.008 0.018 0.300
N9 C4 #4 N3 65 64 10 0 127.623 2.835 0.000 0.000 0.300
C5 C4 #4 N9 64 64 65 0 109.781 -3.789 -0.016 0.012 0.079
N9 C4 #4 C5 65 64 64 0 109.781 -3.789 0.000 -0.001 0.403
C4 C5 #5 C6 64 64 3 1 120.642 -7.644 -0.016 0.094 0.300
C6 C5 #5 C4 3 64 64 1 120.642 -7.644 0.011 -0.064 0.300
C4 C5 #5 N7 64 64 65 0 110.028 -3.542 -0.016 0.011 0.079
N7 C5 #5 C4 65 64 64 0 110.028 -3.542 0.005 -0.020 0.403
C6 C5 #5 N7 3 64 65 1 129.330 8.376 0.011 0.071 0.300
N7 C5 #5 C6 65 64 3 1 129.330 8.376 0.005 0.034 0.300
N1 C6 #6 C5 10 3 64 2 112.507 -0.726 0.014 -0.007 0.300
C5 C6 #6 N1 64 3 10 2 112.507 -0.726 0.011 -0.006 0.300
N1 C6 #6 O6 10 3 7 0 121.845 -5.307 0.014 -0.064 0.353
O6 C6 #6 N1 7 3 10 0 121.845 -5.307 0.005 -0.049 0.771
C5 C6 #6 O6 64 3 7 2 125.648 1.515 0.011 0.013 0.300
O6 C6 #6 C5 7 3 64 2 125.648 1.515 0.005 0.005 0.300
C5 N7 #7 N8 64 65 39 0 100.850 -0.700 0.005 -0.006 0.644
N8 N7 #7 C5 39 65 64 0 100.850 -0.700 0.008 -0.007 0.528
N7 N8 #8 N9 65 39 65 0 118.145 1.247 0.008 0.018 0.706
N9 N8 #8 N7 65 39 65 0 118.145 1.247 0.010 0.022 0.706
N7 N8 #8 H8 65 39 23 0 120.870 2.518 0.008 0.014 0.281
H8 N8 #8 N7 23 39 65 0 120.870 2.518 0.006 -0.005 -0.122
N9 N8 #8 H8 65 39 23 0 120.985 2.633 0.010 0.019 0.281
H8 N8 #8 N9 23 39 65 0 120.985 2.633 0.006 -0.005 -0.122
C4 N9 #9 N8 64 65 39 0 101.195 -0.355 0.000 0.000 0.644
N8 N9 #9 C4 39 65 64 0 101.195 -0.355 0.010 -0.005 0.528
N3 C3 #11 H13 10 1 5 0 109.104 1.458 0.015 0.014 0.261
H13 C3 #11 N3 5 1 10 0 109.104 1.458 0.002 0.000 0.043
N3 C3 #11 H23 10 1 5 0 111.684 4.038 0.015 0.040 0.261
H23 C3 #11 N3 5 1 10 0 111.684 4.038 0.000 0.000 0.043
N3 C3 #11 H33 10 1 5 0 109.105 1.459 0.015 0.014 0.261
H33 C3 #11 N3 5 1 10 0 109.105 1.459 0.001 0.000 0.043
H13 C3 #11 H23 5 1 5 0 108.618 -0.218 0.002 0.000 0.115
H23 C3 #11 H13 5 1 5 0 108.618 -0.218 0.000 0.000 0.115
H13 C3 #11 H33 5 1 5 0 109.685 0.849 0.002 0.000 0.115
H33 C3 #11 H13 5 1 5 0 109.685 0.849 0.001 0.000 0.115
H23 C3 #11 H33 5 1 5 0 108.624 -0.212 0.000 0.000 0.115
H33 C3 #11 H23 5 1 5 0 108.624 -0.212 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0684
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 H1 #13 3 10 3 28 0.000 0.000 -0.030
C2 N1 H1 C6 #6 3 10 28 3 0.000 0.000 -0.030
C6 N1 H1 C2 #2 3 10 28 3 0.000 0.000 -0.030
N1 C2 N3 O2 #10 10 3 10 7 0.000 0.000 0.113
N1 C2 O2 N3 #3 10 3 7 10 0.000 0.000 0.113
N3 C2 O2 N1 #1 10 3 7 10 0.000 0.000 0.113
C2 N3 C4 C3 #11 3 10 64 1 0.000 0.000 -0.020
C2 N3 C3 C4 #4 3 10 1 64 0.000 0.000 -0.020
C4 N3 C3 C2 #2 64 10 1 3 0.000 0.000 -0.020
N3 C4 C5 N9 #9 10 64 64 65 0.000 0.000 0.040
N3 C4 N9 C5 #5 10 64 65 64 0.000 0.000 0.040
C5 C4 N9 N3 #3 64 64 65 10 0.000 0.000 0.040
C4 C5 C6 N7 #7 64 64 3 65 0.000 0.000 0.040
C4 C5 N7 C6 #6 64 64 65 3 0.000 0.000 0.040
C6 C5 N7 C4 #4 3 64 65 64 0.000 0.000 0.040
N1 C6 C5 O6 #12 10 3 64 7 0.000 0.000 0.116
N1 C6 O6 C5 #5 10 3 7 64 0.000 0.000 0.116
C5 C6 O6 N1 #1 64 3 7 10 0.000 0.000 0.116
N7 N8 N9 H8 #17 65 39 65 23 0.000 0.000 0.062
N7 N8 H8 N9 #9 65 39 23 65 0.000 0.000 0.062
N9 N8 H8 N7 #7 65 39 23 65 0.000 0.000 0.062
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 10 3 10 64 0 0.001 0.000 0.000 6.000 0.000
N1 C2 #2 N3 #3 C3 10 3 10 1 0 -179.997 0.000 0.000 6.000 0.000
N1 C6 #6 C5 #5 C4 10 3 64 64 1 -0.006 0.000 0.000 2.500 0.000
N1 C6 #6 C5 #5 N7 10 3 64 65 1 -179.998 0.000 0.000 2.500 0.000
C2 N1 #1 C6 #6 C5 3 10 3 64 2 0.007 0.000 0.000 6.000 0.000
C2 N1 #1 C6 #6 O6 3 10 3 7 0 -179.996 0.000 0.776 -0.585 -0.145
C2 N3 #3 C4 #4 C5 3 10 64 64 0 -0.001 0.000 0.000 6.000 0.000
C2 N3 #3 C4 #4 N9 3 10 64 65 0 179.999 0.000 0.000 6.000 0.000
C2 N3 #3 C3 #11 H13 3 10 1 5 0 -120.091 0.518 -2.099 1.363 0.021
C2 N3 #3 C3 #11 H23 3 10 1 5 0 -0.004 -2.078 -2.099 1.363 0.021
C2 N3 #3 C3 #11 H33 3 10 1 5 0 120.091 0.518 -2.099 1.363 0.021
N3 C2 #2 N1 #1 C6 10 3 10 3 0 -0.005 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 10 3 10 28 0 -179.997 0.000 0.000 3.495 1.291
N3 C4 #4 C5 #5 C6 10 64 64 3 0 0.003 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 N7 10 64 64 65 0 179.997 0.000 0.000 7.000 0.000
N3 C4 #4 N9 #9 N8 10 64 65 39 0 -179.997 0.000 0.000 7.000 0.000
C4 N3 #3 C2 #2 O2 64 10 3 7 0 179.999 0.000 0.000 6.000 0.000
C4 N3 #3 C3 #11 H13 64 10 1 5 0 59.911 0.000 0.000 0.000 0.300
C4 N3 #3 C3 #11 H23 64 10 1 5 0 179.998 0.000 0.000 0.000 0.300
C4 N3 #3 C3 #11 H33 64 10 1 5 0 -59.907 0.000 0.000 0.000 0.300
C4 C5 #5 C6 #6 O6 64 64 3 7 1 179.997 0.000 0.000 2.500 0.000
C4 C5 #5 N7 #7 N8 64 64 65 39 0 0.001 0.000 0.000 7.000 0.000
C4 N9 #9 N8 #8 N7 64 65 39 65 0 -0.002 0.000 0.000 4.000 0.000
C4 N9 #9 N8 #8 H8 64 65 39 23 0 -179.995 0.000 0.000 4.000 0.000
C5 C4 #4 N3 #3 C3 64 64 10 1 0 179.997 0.000 0.000 6.000 0.000
C5 C4 #4 N9 #9 N8 64 64 65 39 0 0.003 0.000 0.000 7.000 0.000
C5 C6 #6 N1 #1 H1 64 3 10 28 2 179.999 0.000 0.000 6.000 0.000
C5 N7 #7 N8 #8 N9 64 65 39 65 0 0.001 0.000 0.000 4.000 0.000
C5 N7 #7 N8 #8 H8 64 65 39 23 0 179.994 0.000 0.000 4.000 0.000
C6 N1 #1 C2 #2 O2 3 10 3 7 0 179.997 0.000 0.776 -0.585 -0.145
C6 C5 #5 C4 #4 N9 3 64 64 65 0 -179.996 0.000 0.000 7.000 0.000
C6 C5 #5 N7 #7 N8 3 64 65 39 0 179.994 0.000 0.000 7.000 0.000
N7 C5 #5 C4 #4 N9 65 64 64 65 0 -0.003 0.000 0.000 7.000 0.000
N7 C5 #5 C6 #6 O6 65 64 3 7 1 0.005 0.000 0.000 2.500 0.000
N9 C4 #4 N3 #3 C3 65 64 10 1 0 -0.003 0.000 0.000 6.000 0.000
O2 C2 #2 N1 #1 H1 7 3 10 28 0 0.005 0.981 1.435 4.975 -0.454
O2 C2 #2 N3 #3 C3 7 3 10 1 0 0.001 -0.466 -0.319 6.294 -0.147
O6 C6 #6 N1 #1 H1 7 3 10 28 0 -0.003 0.981 1.435 4.975 -0.454
TOTAL TORSION STRAIN ENERGY = 0.4541
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-82.739 12.496 26.518 -14.022 -94.192 -1.042
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.687 4.199 6.124 -1.925 -15.687 4.055 0.068
C5 #5 C2 #2 2.804 2.987 4.528 -1.541 12.211 4.095 0.067
C6 #6 N3 #3 2.883 1.471 2.518 -1.047 -25.720 3.938 0.070
N7 #7 N1 #1 3.649 -0.057 0.162 -0.219 23.321 3.890 0.072
N7 #7 C2 #2 4.125 -0.065 0.038 -0.103 -38.787 3.938 0.070
N7 #7 N3 #3 3.561 -0.038 0.219 -0.257 20.628 3.890 0.072
N8 #8 N1 #1 4.340 -0.056 0.020 -0.076 -20.980 3.938 0.072
N8 #8 C2 #2 4.404 -0.053 0.019 -0.072 29.117 3.984 0.070
N8 #8 N3 #3 3.438 0.037 0.386 -0.349 -17.100 3.938 0.072
N8 #8 C6 #6 3.498 0.023 0.350 -0.326 28.447 3.984 0.070
N9 #9 N1 #1 4.010 -0.069 0.049 -0.118 28.326 3.890 0.072
N9 #9 C2 #2 3.660 -0.050 0.175 -0.225 -32.743 3.938 0.070
N9 #9 C6 #6 3.597 -0.035 0.217 -0.252 -34.562 3.938 0.070
O2 #10 C4 #4 3.536 -0.019 0.218 -0.237 -13.928 3.916 0.061
O2 #10 C5 #5 4.031 -0.059 0.042 -0.101 -9.405 3.916 0.061
O2 #10 C6 #6 3.564 -0.055 0.136 -0.192 -28.127 3.776 0.066
C3 #11 N1 #1 3.711 -0.061 0.137 -0.198 -9.736 3.914 0.070
C3 #11 C5 #5 3.769 -0.044 0.177 -0.221 3.969 4.075 0.067
C3 #11 C6 #6 4.335 -0.054 0.021 -0.075 16.274 3.961 0.068
C3 #11 N8 #8 4.227 -0.061 0.030 -0.091 13.189 3.961 0.070
C3 #11 N9 #9 2.950 1.018 1.889 -0.871 -17.607 3.914 0.070
C3 #11 O2 #10 2.824 0.972 1.804 -0.831 -14.825 3.747 0.067
O6 #12 C2 #2 3.586 -0.058 0.126 -0.184 -26.937 3.776 0.066
O6 #12 N3 #3 4.109 -0.053 0.019 -0.072 19.258 3.717 0.070
O6 #12 C4 #4 3.619 -0.040 0.164 -0.204 -13.611 3.916 0.061
O6 #12 N7 #7 3.007 0.340 0.894 -0.554 32.822 3.717 0.070
O6 #12 N8 #8 4.234 -0.049 0.015 -0.064 -25.009 3.776 0.068
H1 #13 C4 #4 3.695 -0.026 0.011 -0.036 11.541 3.403 0.031
H1 #13 C5 #5 3.265 -0.029 0.053 -0.082 5.638 3.403 0.031
H1 #13 O2 #10 2.419 -0.019 0.022 -0.041 -21.276 2.443 0.019
H1 #13 O6 #12 2.474 -0.019 0.016 -0.035 -20.812 2.443 0.019
H13 #14 C2 #2 3.174 0.013 0.146 -0.132 0.000 3.633 0.027
H13 #14 C4 #4 2.757 0.567 0.954 -0.387 0.000 3.793 0.025
H13 #14 N9 #9 2.929 0.106 0.318 -0.212 0.000 3.563 0.030
H13 #14 O2 #10 3.568 -0.030 0.012 -0.042 0.000 3.280 0.036
H23 #15 C2 #2 2.568 0.872 1.387 -0.516 0.000 3.633 0.027
H23 #15 C4 #4 3.382 -0.002 0.102 -0.104 0.000 3.793 0.025
H23 #15 O2 #10 2.407 0.741 1.276 -0.535 0.000 3.280 0.036
H33 #16 C2 #2 3.174 0.013 0.146 -0.132 0.000 3.633 0.027
H33 #16 C4 #4 2.757 0.567 0.954 -0.387 0.000 3.793 0.025
H33 #16 N9 #9 2.929 0.106 0.318 -0.212 0.000 3.563 0.030
H33 #16 O2 #10 3.568 -0.030 0.012 -0.042 0.000 3.280 0.036
H8 #17 C4 #4 3.052 -0.006 0.122 -0.127 7.627 3.403 0.031
H8 #17 C5 #5 3.050 -0.005 0.123 -0.128 4.400 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-CHLORO-1,3,3-TRIMETHYL-1,3,2-DIAZAPHOSPHOLIDINIUM CHLORID 981051411
New Structure Name/Conformational Index: DUWGAD
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P CL1 #2 CL N1 #3 NR C11 #4 CR
C2 #5 CR C3 #6 CR N4 #7 NR+ C41 #8 CR
C42 #9 CR H111 #10 HC H112 #11 HC H113 #12 HC
H21 #13 HC H22 #14 HC H31 #15 HC H32 #16 HC
H411 #17 HC H412 #18 HC H413 #19 HC H421 #20 HC
H422 #21 HC H423 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 CL1 #2 12 N1 #3 8 C11 #4 1
C2 #5 1 C3 #6 1 N4 #7 34 C41 #8 1
C42 #9 1 H111 #10 5 H112 #11 5 H113 #12 5
H21 #13 5 H22 #14 5 H31 #15 5 H32 #16 5
H411 #17 5 H412 #18 5 H413 #19 5 H421 #20 5
H422 #21 5 H423 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 CL1 #2 0.000 N1 #3 0.000 C11 #4 0.000
C2 #5 0.000 C3 #6 0.000 N4 #7 1.000 C41 #8 0.000
C42 #9 0.000 H111 #10 0.000 H112 #11 0.000 H113 #12 0.000
H21 #13 0.000 H22 #14 0.000 H31 #15 0.000 H32 #16 0.000
H411 #17 0.000 H412 #18 0.000 H413 #19 0.000 H421 #20 0.000
H422 #21 0.000 H423 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.671 CL1 #2 -0.211 N1 #3 -0.651 C11 #4 0.270
C2 #5 0.270 C3 #6 0.503 N4 #7 -0.858 C41 #8 0.503
C42 #9 0.503 H111 #10 0.000 H112 #11 0.000 H113 #12 0.000
H21 #13 0.000 H22 #14 0.000 H31 #15 0.000 H32 #16 0.000
H411 #17 0.000 H412 #18 0.000 H413 #19 0.000 H421 #20 0.000
H422 #21 0.000 H423 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -12.37377
Bond Stretching 3.28415
Angle Bending 7.28745
Out-of-Plane Bending 0.00000
Stretch-Bend -0.66630
Bond Torsion
Rotatable Bonds -0.00689
Ring Bonds 0.58000
Total Torsion 0.57311
Nonbonded
vdW Repulsion 41.64111
vdW Attraction -22.96734
Net vdW 18.67376
Electrostatic -41.52594
RMS gradient = 1.91E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 CL1 #2 26 12 0 2.099 2.100 -0.001 0.000 2.448
P1 #1 N1 #3 26 8 0 1.694 1.699 -0.005 0.006 4.027
P1 #1 N4 #7 26 34 0 1.835 1.748 0.087 1.556 3.395
N1 #3 C11 #4 8 1 0 1.455 1.451 0.004 0.006 5.084
N1 #3 C2 #5 8 1 0 1.455 1.451 0.004 0.006 5.084
C11 #4 H111 #10 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #4 H112 #11 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #4 H113 #12 1 5 0 1.097 1.093 0.004 0.004 4.766
C2 #5 C3 #6 1 1 0 1.520 1.508 0.012 0.045 4.258
C2 #5 H21 #13 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #5 H22 #14 1 5 0 1.097 1.093 0.004 0.006 4.766
C3 #6 N4 #7 1 34 0 1.528 1.480 0.048 0.576 3.844
C3 #6 H31 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #6 H32 #16 1 5 0 1.097 1.093 0.004 0.006 4.766
N4 #7 C41 #8 34 1 0 1.532 1.480 0.052 0.686 3.844
N4 #7 C42 #9 34 1 0 1.518 1.480 0.038 0.367 3.844
C41 #8 H411 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C41 #8 H412 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C41 #8 H413 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C42 #9 H421 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C42 #9 H422 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C42 #9 H423 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.2841
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 P1 #1 N1 12 26 8 0 106.632 110.069 -3.437 0.273 1.028
CL1 P1 #1 N4 12 26 34 0 96.578 90.565 6.013 1.145 1.508
N1 P1 #1 N4 8 26 34 0 91.374 93.096 -1.722 0.099 1.509
P1 N1 #3 C11 26 8 1 0 118.523 112.630 5.893 0.676 0.926
P1 N1 #3 C2 26 8 1 0 115.961 112.630 3.331 0.220 0.926
C11 N1 #3 C2 1 8 1 0 112.912 107.018 5.894 0.796 1.090
N1 C11 #4 H111 8 1 5 0 110.670 110.297 0.373 0.002 0.653
N1 C11 #4 H112 8 1 5 0 111.825 110.297 1.528 0.033 0.653
N1 C11 #4 H113 8 1 5 0 111.438 110.297 1.141 0.018 0.653
H111 C11 #4 H112 5 1 5 0 108.098 108.836 -0.738 0.006 0.516
H111 C11 #4 H113 5 1 5 0 106.340 108.836 -2.496 0.072 0.516
H112 C11 #4 H113 5 1 5 0 108.249 108.836 -0.587 0.004 0.516
N1 C2 #5 C3 8 1 1 0 105.737 108.290 -2.553 0.113 0.777
N1 C2 #5 H21 8 1 5 0 111.534 110.297 1.237 0.022 0.653
N1 C2 #5 H22 8 1 5 0 111.634 110.297 1.337 0.025 0.653
C3 C2 #5 H21 1 1 5 0 110.571 110.549 0.022 0.000 0.636
C3 C2 #5 H22 1 1 5 0 109.780 110.549 -0.769 0.008 0.636
H21 C2 #5 H22 5 1 5 0 107.606 108.836 -1.230 0.017 0.516
C2 C3 #6 N4 1 1 34 0 105.908 106.493 -0.585 0.009 1.179
C2 C3 #6 H31 1 1 5 0 112.995 110.549 2.446 0.082 0.636
C2 C3 #6 H32 1 1 5 0 111.562 110.549 1.013 0.014 0.636
N4 C3 #6 H31 34 1 5 0 108.600 106.224 2.376 0.106 0.872
N4 C3 #6 H32 34 1 5 0 108.272 106.224 2.048 0.079 0.872
H31 C3 #6 H32 5 1 5 0 109.312 108.836 0.476 0.003 0.516
P1 N4 #7 C3 26 34 1 0 105.093 112.004 -6.911 1.002 0.913
P1 N4 #7 C41 26 34 1 0 106.574 112.004 -5.430 0.613 0.913
P1 N4 #7 C42 26 34 1 0 114.443 112.004 2.439 0.117 0.913
C3 N4 #7 C41 1 34 1 0 111.619 112.251 -0.632 0.008 0.862
C3 N4 #7 C42 1 34 1 0 111.660 112.251 -0.591 0.007 0.862
C41 N4 #7 C42 1 34 1 0 107.408 112.251 -4.843 0.458 0.862
N4 C41 #8 H411 34 1 5 0 107.906 106.224 1.682 0.053 0.872
N4 C41 #8 H412 34 1 5 0 108.786 106.224 2.562 0.123 0.872
N4 C41 #8 H413 34 1 5 0 110.570 106.224 4.346 0.350 0.872
H411 C41 #8 H412 5 1 5 0 109.731 108.836 0.895 0.009 0.516
H411 C41 #8 H413 5 1 5 0 109.347 108.836 0.511 0.003 0.516
H412 C41 #8 H413 5 1 5 0 110.458 108.836 1.622 0.029 0.516
N4 C42 #9 H421 34 1 5 0 110.489 106.224 4.265 0.337 0.872
N4 C42 #9 H422 34 1 5 0 107.797 106.224 1.573 0.047 0.872
N4 C42 #9 H423 34 1 5 0 109.399 106.224 3.175 0.188 0.872
H421 C42 #9 H422 5 1 5 0 107.670 108.836 -1.166 0.016 0.516
H421 C42 #9 H423 5 1 5 0 111.818 108.836 2.982 0.099 0.516
H422 C42 #9 H423 5 1 5 0 109.568 108.836 0.732 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 7.2875
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 P1 #1 N1 12 26 8 0 106.632 -3.437 -0.001 0.002 0.250
N1 P1 #1 CL1 8 26 12 0 106.632 -3.437 -0.005 0.010 0.250
CL1 P1 #1 N4 12 26 34 0 96.578 6.013 -0.001 -0.004 0.250
N4 P1 #1 CL1 34 26 12 0 96.578 6.013 0.087 0.328 0.250
N1 P1 #1 N4 8 26 34 0 91.374 -1.722 -0.005 0.006 0.300
N4 P1 #1 N1 34 26 8 0 91.374 -1.722 0.087 -0.113 0.300
P1 N1 #3 C11 26 8 1 0 118.523 5.893 -0.005 -0.035 0.500
C11 N1 #3 P1 1 8 26 0 118.523 5.893 0.004 0.018 0.300
P1 N1 #3 C2 26 8 1 0 115.961 3.331 -0.005 -0.020 0.500
C2 N1 #3 P1 1 8 26 0 115.961 3.331 0.004 0.010 0.300
C11 N1 #3 C2 1 8 1 0 112.912 5.894 0.004 0.019 0.312
C2 N1 #3 C11 1 8 1 0 112.912 5.894 0.004 0.018 0.312
N1 C11 #4 H111 8 1 5 0 110.670 0.373 0.004 0.001 0.358
H111 C11 #4 N1 5 1 8 0 110.670 0.373 0.003 0.000 0.027
N1 C11 #4 H112 8 1 5 0 111.825 1.528 0.004 0.006 0.358
H112 C11 #4 N1 5 1 8 0 111.825 1.528 0.003 0.000 0.027
N1 C11 #4 H113 8 1 5 0 111.438 1.141 0.004 0.004 0.358
H113 C11 #4 N1 5 1 8 0 111.438 1.141 0.004 0.000 0.027
H111 C11 #4 H112 5 1 5 0 108.098 -0.738 0.003 -0.001 0.115
H112 C11 #4 H111 5 1 5 0 108.098 -0.738 0.003 -0.001 0.115
H111 C11 #4 H113 5 1 5 0 106.340 -2.496 0.003 -0.002 0.115
H113 C11 #4 H111 5 1 5 0 106.340 -2.496 0.004 -0.003 0.115
H112 C11 #4 H113 5 1 5 0 108.249 -0.587 0.003 -0.001 0.115
H113 C11 #4 H112 5 1 5 0 108.249 -0.587 0.004 -0.001 0.115
N1 C2 #5 C3 8 1 1 0 105.737 -2.553 0.004 -0.007 0.282
C3 C2 #5 N1 1 1 8 0 105.737 -2.553 0.012 -0.011 0.136
N1 C2 #5 H21 8 1 5 0 111.534 1.237 0.004 0.004 0.358
H21 C2 #5 N1 5 1 8 0 111.534 1.237 0.002 0.000 0.027
N1 C2 #5 H22 8 1 5 0 111.634 1.337 0.004 0.005 0.358
H22 C2 #5 N1 5 1 8 0 111.634 1.337 0.004 0.000 0.027
C3 C2 #5 H21 1 1 5 0 110.571 0.022 0.012 0.000 0.227
H21 C2 #5 C3 5 1 1 0 110.571 0.022 0.002 0.000 0.070
C3 C2 #5 H22 1 1 5 0 109.780 -0.769 0.012 -0.005 0.227
H22 C2 #5 C3 5 1 1 0 109.780 -0.769 0.004 -0.001 0.070
H21 C2 #5 H22 5 1 5 0 107.606 -1.230 0.002 -0.001 0.115
H22 C2 #5 H21 5 1 5 0 107.606 -1.230 0.004 -0.002 0.115
C2 C3 #6 N4 1 1 34 0 105.908 -0.585 0.012 -0.004 0.236
N4 C3 #6 C2 34 1 1 0 105.908 -0.585 0.048 -0.031 0.436
C2 C3 #6 H31 1 1 5 0 112.995 2.446 0.012 0.017 0.227
H31 C3 #6 C2 5 1 1 0 112.995 2.446 0.002 0.001 0.070
C2 C3 #6 H32 1 1 5 0 111.562 1.013 0.012 0.007 0.227
H32 C3 #6 C2 5 1 1 0 111.562 1.013 0.004 0.001 0.070
N4 C3 #6 H31 34 1 5 0 108.600 2.376 0.048 0.098 0.342
H31 C3 #6 N4 5 1 34 0 108.600 2.376 0.002 0.000 -0.003
N4 C3 #6 H32 34 1 5 0 108.272 2.048 0.048 0.084 0.342
H32 C3 #6 N4 5 1 34 0 108.272 2.048 0.004 0.000 -0.003
H31 C3 #6 H32 5 1 5 0 109.312 0.476 0.002 0.000 0.115
H32 C3 #6 H31 5 1 5 0 109.312 0.476 0.004 0.001 0.115
P1 N4 #7 C3 26 34 1 0 105.093 -6.911 0.087 -0.754 0.500
C3 N4 #7 P1 1 34 26 0 105.093 -6.911 0.048 -0.249 0.300
P1 N4 #7 C41 26 34 1 0 106.574 -5.430 0.087 -0.592 0.500
C41 N4 #7 P1 1 34 26 0 106.574 -5.430 0.052 -0.215 0.300
P1 N4 #7 C42 26 34 1 0 114.443 2.439 0.087 0.266 0.500
C42 N4 #7 P1 1 34 26 0 114.443 2.439 0.038 0.069 0.300
C3 N4 #7 C41 1 34 1 0 111.619 -0.632 0.048 -0.015 0.202
C41 N4 #7 C3 1 34 1 0 111.619 -0.632 0.052 -0.017 0.202
C3 N4 #7 C42 1 34 1 0 111.660 -0.591 0.048 -0.014 0.202
C42 N4 #7 C3 1 34 1 0 111.660 -0.591 0.038 -0.011 0.202
C41 N4 #7 C42 1 34 1 0 107.408 -4.843 0.052 -0.129 0.202
C42 N4 #7 C41 1 34 1 0 107.408 -4.843 0.038 -0.093 0.202
N4 C41 #8 H411 34 1 5 0 107.906 1.682 0.052 0.076 0.342
H411 C41 #8 N4 5 1 34 0 107.906 1.682 0.002 0.000 -0.003
N4 C41 #8 H412 34 1 5 0 108.786 2.562 0.052 0.115 0.342
H412 C41 #8 N4 5 1 34 0 108.786 2.562 0.003 0.000 -0.003
N4 C41 #8 H413 34 1 5 0 110.570 4.346 0.052 0.196 0.342
H413 C41 #8 N4 5 1 34 0 110.570 4.346 0.001 0.000 -0.003
H411 C41 #8 H412 5 1 5 0 109.731 0.895 0.002 0.000 0.115
H412 C41 #8 H411 5 1 5 0 109.731 0.895 0.003 0.001 0.115
H411 C41 #8 H413 5 1 5 0 109.347 0.511 0.002 0.000 0.115
H413 C41 #8 H411 5 1 5 0 109.347 0.511 0.001 0.000 0.115
H412 C41 #8 H413 5 1 5 0 110.458 1.622 0.003 0.001 0.115
H413 C41 #8 H412 5 1 5 0 110.458 1.622 0.001 0.001 0.115
N4 C42 #9 H421 34 1 5 0 110.489 4.265 0.038 0.138 0.342
H421 C42 #9 N4 5 1 34 0 110.489 4.265 0.000 0.000 -0.003
N4 C42 #9 H422 34 1 5 0 107.797 1.573 0.038 0.051 0.342
H422 C42 #9 N4 5 1 34 0 107.797 1.573 0.003 0.000 -0.003
N4 C42 #9 H423 34 1 5 0 109.399 3.175 0.038 0.103 0.342
H423 C42 #9 N4 5 1 34 0 109.399 3.175 0.002 0.000 -0.003
H421 C42 #9 H422 5 1 5 0 107.670 -1.166 0.000 0.000 0.115
H422 C42 #9 H421 5 1 5 0 107.670 -1.166 0.003 -0.001 0.115
H421 C42 #9 H423 5 1 5 0 111.818 2.982 0.000 0.000 0.115
H423 C42 #9 H421 5 1 5 0 111.818 2.982 0.002 0.001 0.115
H422 C42 #9 H423 5 1 5 0 109.568 0.732 0.003 0.001 0.115
H423 C42 #9 H422 5 1 5 0 109.568 0.732 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6663
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
CL1 P1 N1 N4 #7 12 26 8 34 82.590 0.000 0.000
CL1 P1 N4 N1 #3 12 26 34 8 -73.030 0.000 0.000
N1 P1 N4 CL1 #2 8 26 34 12 71.885 0.000 0.000
P1 N1 C11 C2 #5 26 8 1 1 -35.946 0.000 0.000
P1 N1 C2 C11 #4 26 8 1 1 35.006 0.000 0.000
C11 N1 C2 P1 #1 1 8 1 26 -34.052 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #3 C11 #4 H111 26 8 1 5 0 -169.308 0.028 0.000 -0.300 0.500
P1 N1 #3 C11 #4 H112 26 8 1 5 0 70.112 -0.231 0.000 -0.300 0.500
P1 N1 #3 C11 #4 H113 26 8 1 5 0 -51.197 -0.156 0.000 -0.300 0.500
P1 N1 #3 C2 #5 C3 26 8 1 1 5 22.865 0.203 0.000 0.000 0.297
P1 N1 #3 C2 #5 H21 26 8 1 5 0 143.106 0.230 0.000 -0.300 0.500
P1 N1 #3 C2 #5 H22 26 8 1 5 0 -96.475 0.037 0.000 -0.300 0.500
P1 N4 #7 C3 #6 C2 26 34 1 1 5 39.493 0.052 0.000 0.000 0.198
P1 N4 #7 C3 #6 H31 26 34 1 5 0 161.129 0.056 0.000 0.000 0.250
P1 N4 #7 C3 #6 H32 26 34 1 5 0 -80.278 0.064 0.000 0.000 0.250
P1 N4 #7 C41 #8 H411 26 34 1 5 0 -174.354 0.005 0.000 0.000 0.250
P1 N4 #7 C41 #8 H412 26 34 1 5 0 66.656 0.008 0.000 0.000 0.250
P1 N4 #7 C41 #8 H413 26 34 1 5 0 -54.809 0.005 0.000 0.000 0.250
P1 N4 #7 C42 #9 H421 26 34 1 5 0 73.917 0.032 0.000 0.000 0.250
P1 N4 #7 C42 #9 H422 26 34 1 5 0 -168.679 0.021 0.000 0.000 0.250
P1 N4 #7 C42 #9 H423 26 34 1 5 0 -49.603 0.018 0.000 0.000 0.250
CL1 P1 #1 N1 #3 C11 12 26 8 1 0 123.938 0.469 0.000 0.000 0.474
CL1 P1 #1 N1 #3 C2 12 26 8 1 0 -96.824 0.320 0.000 0.000 0.474
CL1 P1 #1 N4 #7 C3 12 26 34 1 0 83.479 0.105 0.000 0.000 0.316
CL1 P1 #1 N4 #7 C41 12 26 34 1 0 -157.940 0.094 0.000 0.000 0.316
CL1 P1 #1 N4 #7 C42 12 26 34 1 0 -39.375 0.084 0.000 0.000 0.316
N1 P1 #1 N4 #7 C3 8 26 34 1 5 -23.437 0.211 0.000 0.000 0.316
N1 P1 #1 N4 #7 C41 8 26 34 1 0 95.144 0.200 0.000 0.000 0.316
N1 P1 #1 N4 #7 C42 8 26 34 1 0 -146.291 0.188 0.000 0.000 0.316
N1 C2 #5 C3 #6 N4 8 1 1 34 5 -39.410 0.250 0.200 -0.800 1.500
N1 C2 #5 C3 #6 H31 8 1 1 5 0 -158.177 -0.099 -0.744 -1.235 0.337
N1 C2 #5 C3 #6 H32 8 1 1 5 0 78.181 -1.561 -0.744 -1.235 0.337
C11 N1 #3 P1 #1 N4 1 8 26 34 0 -138.780 0.368 0.000 0.000 0.474
C11 N1 #3 C2 #5 C3 1 8 1 1 0 164.344 0.092 -0.439 0.786 0.272
C11 N1 #3 C2 #5 H21 1 8 1 5 0 -75.415 -0.028 0.393 -0.385 0.562
C11 N1 #3 C2 #5 H22 1 8 1 5 0 45.004 0.225 0.393 -0.385 0.562
C2 N1 #3 P1 #1 N4 1 8 26 34 5 0.459 0.474 0.000 0.000 0.474
C2 N1 #3 C11 #4 H111 1 8 1 5 0 50.283 0.130 0.393 -0.385 0.562
C2 N1 #3 C11 #4 H112 1 8 1 5 0 -70.297 -0.039 0.393 -0.385 0.562
C2 N1 #3 C11 #4 H113 1 8 1 5 0 168.394 0.039 0.393 -0.385 0.562
C2 C3 #6 N4 #7 C41 1 1 34 1 0 -75.637 0.040 0.000 0.000 0.250
C2 C3 #6 N4 #7 C42 1 1 34 1 0 164.121 0.041 0.000 0.000 0.250
C3 N4 #7 C41 #8 H411 1 34 1 5 0 -60.138 0.000 0.000 0.000 0.247
C3 N4 #7 C41 #8 H412 1 34 1 5 0 -179.128 0.000 0.000 0.000 0.247
C3 N4 #7 C41 #8 H413 1 34 1 5 0 59.407 0.000 0.000 0.000 0.247
C3 N4 #7 C42 #9 H421 1 34 1 5 0 -45.309 0.035 0.000 0.000 0.247
C3 N4 #7 C42 #9 H422 1 34 1 5 0 72.095 0.024 0.000 0.000 0.247
C3 N4 #7 C42 #9 H423 1 34 1 5 0 -168.829 0.021 0.000 0.000 0.247
N4 C3 #6 C2 #5 H21 34 1 1 5 0 -160.278 0.028 0.692 -0.530 0.278
N4 C3 #6 C2 #5 H22 34 1 1 5 0 81.147 -0.041 0.692 -0.530 0.278
C41 N4 #7 C3 #6 H31 1 34 1 5 0 45.999 0.032 0.000 0.000 0.247
C41 N4 #7 C3 #6 H32 1 34 1 5 0 164.592 0.038 0.000 0.000 0.247
C41 N4 #7 C42 #9 H421 1 34 1 5 0 -167.991 0.024 0.000 0.000 0.247
C41 N4 #7 C42 #9 H422 1 34 1 5 0 -50.587 0.015 0.000 0.000 0.247
C41 N4 #7 C42 #9 H423 1 34 1 5 0 68.489 0.012 0.000 0.000 0.247
C42 N4 #7 C3 #6 H31 1 34 1 5 0 -74.244 0.033 0.000 0.000 0.247
C42 N4 #7 C3 #6 H32 1 34 1 5 0 44.349 0.039 0.000 0.000 0.247
C42 N4 #7 C41 #8 H411 1 34 1 5 0 62.569 0.001 0.000 0.000 0.247
C42 N4 #7 C41 #8 H412 1 34 1 5 0 -56.421 0.002 0.000 0.000 0.247
C42 N4 #7 C41 #8 H413 1 34 1 5 0 -177.886 0.001 0.000 0.000 0.247
H21 C2 #5 C3 #6 H31 5 1 1 5 0 80.955 -1.102 0.284 -1.386 0.314
H21 C2 #5 C3 #6 H32 5 1 1 5 0 -42.687 -0.331 0.284 -1.386 0.314
H22 C2 #5 C3 #6 H31 5 1 1 5 0 -37.620 -0.166 0.284 -1.386 0.314
H22 C2 #5 C3 #6 H32 5 1 1 5 0 -161.262 -0.066 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 0.5731
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-22.859 18.674 41.641 -22.967 -41.526 -0.007
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C11 #4 CL1 #2 4.182 -0.128 0.081 -0.209 -3.356 4.017 0.136
C2 #5 CL1 #2 3.870 -0.129 0.218 -0.347 -3.623 4.017 0.136
C3 #6 CL1 #2 3.456 0.141 0.865 -0.724 -7.547 4.017 0.136
C3 #6 C11 #4 3.693 -0.054 0.152 -0.206 9.037 3.938 0.068
N4 #7 C11 #4 3.801 -0.068 0.101 -0.169 -14.982 3.914 0.070
C41 #8 CL1 #2 4.301 -0.118 0.056 -0.174 -6.082 4.017 0.136
C41 #8 N1 #3 3.289 0.227 0.712 -0.485 -24.421 3.984 0.070
C41 #8 C11 #4 4.177 -0.060 0.032 -0.092 10.669 3.938 0.068
C41 #8 C2 #5 3.071 0.609 1.289 -0.680 10.838 3.938 0.068
C42 #9 CL1 #2 3.018 2.064 3.794 -1.730 -8.623 4.017 0.136
C42 #9 N1 #3 3.865 -0.068 0.103 -0.170 -20.830 3.984 0.070
C42 #9 C2 #5 3.791 -0.064 0.110 -0.174 8.807 3.938 0.068
H111 #10 P1 #1 3.647 -0.003 0.162 -0.165 0.000 4.087 0.039
H111 #10 C2 #5 2.625 0.620 1.052 -0.432 0.000 3.599 0.028
H112 #11 P1 #1 3.059 0.625 1.136 -0.510 0.000 4.087 0.039
H112 #11 C2 #5 2.795 0.268 0.557 -0.289 0.000 3.599 0.028
H113 #12 P1 #1 2.908 1.157 1.863 -0.706 0.000 4.087 0.039
H113 #12 CL1 #2 4.121 -0.039 0.014 -0.053 0.000 3.713 0.053
H113 #12 C2 #5 3.374 -0.022 0.063 -0.086 0.000 3.599 0.028
H21 #13 P1 #1 3.549 0.027 0.223 -0.196 0.000 4.087 0.039
H21 #13 C11 #4 2.832 0.219 0.485 -0.266 0.000 3.599 0.028
H21 #13 N4 #7 3.384 -0.026 0.057 -0.083 0.000 3.563 0.030
H21 #13 H111 #10 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H22 #14 P1 #1 3.237 0.276 0.631 -0.355 0.000 4.087 0.039
H22 #14 C11 #4 2.606 0.678 1.131 -0.453 0.000 3.599 0.028
H22 #14 N4 #7 2.845 0.182 0.438 -0.256 0.000 3.563 0.030
H22 #14 C41 #8 2.907 0.141 0.365 -0.225 0.000 3.599 0.028
H22 #14 H111 #10 2.773 -0.016 0.051 -0.068 0.000 2.970 0.022
H22 #14 H112 #11 2.545 0.026 0.144 -0.118 0.000 2.970 0.022
H31 #15 P1 #1 3.639 -0.001 0.166 -0.167 0.000 4.087 0.039
H31 #15 N1 #3 3.330 -0.011 0.093 -0.104 0.000 3.667 0.028
H31 #15 C41 #8 2.649 0.557 0.965 -0.408 0.000 3.599 0.028
H31 #15 C42 #9 2.866 0.181 0.427 -0.246 0.000 3.599 0.028
H31 #15 H21 #13 2.681 -0.007 0.077 -0.084 0.000 2.970 0.022
H31 #15 H22 #14 2.411 0.098 0.265 -0.167 0.000 2.970 0.022
H32 #16 P1 #1 3.020 0.738 1.292 -0.554 0.000 4.087 0.039
H32 #16 CL1 #2 3.071 0.165 0.526 -0.361 0.000 3.713 0.053
H32 #16 N1 #3 2.791 0.354 0.679 -0.325 0.000 3.667 0.028
H32 #16 C41 #8 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028
H32 #16 C42 #9 2.625 0.622 1.055 -0.433 0.000 3.599 0.028
H32 #16 H21 #13 2.426 0.088 0.248 -0.161 0.000 2.970 0.022
H32 #16 H22 #14 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H411 #17 P1 #1 3.681 -0.010 0.144 -0.155 0.000 4.087 0.039
H411 #17 C2 #5 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028
H411 #17 C3 #6 2.747 0.345 0.669 -0.323 0.000 3.599 0.028
H411 #17 C42 #9 2.681 0.476 0.854 -0.377 0.000 3.599 0.028
H411 #17 H31 #15 2.413 0.097 0.263 -0.166 0.000 2.970 0.022
H412 #18 P1 #1 2.920 1.104 1.792 -0.688 0.000 4.087 0.039
H412 #18 N1 #3 3.918 -0.024 0.012 -0.036 0.000 3.667 0.028
H412 #18 C3 #6 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H412 #18 C42 #9 2.643 0.572 0.986 -0.414 0.000 3.599 0.028
H413 #19 P1 #1 2.832 1.543 2.378 -0.835 0.000 4.087 0.039
H413 #19 N1 #3 2.970 0.132 0.350 -0.218 0.000 3.667 0.028
H413 #19 C11 #4 3.532 -0.028 0.036 -0.063 0.000 3.599 0.028
H413 #19 C2 #5 2.752 0.336 0.655 -0.319 0.000 3.599 0.028
H413 #19 C3 #6 2.781 0.289 0.587 -0.298 0.000 3.599 0.028
H413 #19 C42 #9 3.426 -0.025 0.052 -0.077 0.000 3.599 0.028
H413 #19 H112 #11 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H413 #19 H22 #14 2.279 0.245 0.485 -0.240 0.000 2.970 0.022
H413 #19 H31 #15 2.937 -0.022 0.025 -0.046 0.000 2.970 0.022
H421 #20 P1 #1 3.157 0.406 0.824 -0.418 0.000 4.087 0.039
H421 #20 CL1 #2 2.636 1.591 2.551 -0.961 0.000 3.713 0.053
H421 #20 C3 #6 2.663 0.520 0.914 -0.394 0.000 3.599 0.028
H421 #20 C41 #8 3.417 -0.025 0.054 -0.079 0.000 3.599 0.028
H421 #20 H31 #15 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H421 #20 H32 #16 2.298 0.218 0.445 -0.227 0.000 2.970 0.022
H422 #21 P1 #1 3.757 -0.023 0.112 -0.136 0.000 4.087 0.039
H422 #21 CL1 #2 4.085 -0.041 0.015 -0.056 0.000 3.713 0.053
H422 #21 C3 #6 2.834 0.216 0.481 -0.264 0.000 3.599 0.028
H422 #21 C41 #8 2.575 0.778 1.267 -0.489 0.000 3.599 0.028
H422 #21 H31 #15 2.748 -0.014 0.057 -0.072 0.000 2.970 0.022
H422 #21 H32 #16 3.043 -0.021 0.016 -0.037 0.000 2.970 0.022
H422 #21 H411 #17 2.331 0.176 0.384 -0.208 0.000 2.970 0.022
H422 #21 H412 #18 2.828 -0.019 0.040 -0.059 0.000 2.970 0.022
H423 #22 P1 #1 2.932 1.055 1.725 -0.671 0.000 4.087 0.039
H423 #22 CL1 #2 3.103 0.129 0.467 -0.337 0.000 3.713 0.053
H423 #22 C3 #6 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H423 #22 C41 #8 2.752 0.336 0.656 -0.320 0.000 3.599 0.028
H423 #22 H411 #17 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022
H423 #22 H412 #18 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-(4-AMINO-3-FURAZANYL)-2,2,2-TRICHLORO-N'-METHOXYACETAMIDI 981051411
New Structure Name/Conformational Index: DUWKUB
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 4
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 OFUR
C4 #5 C5B O9 #6 OR N6 #7 NC=N N5 #8 N5A
N2 #9 N5A C3 #10 C5B C7 #11 C=N N8 #12 N=C
C11 #13 CR N12 #14 NC=N C10 #15 CR H101 #16 HC
H102 #17 HC H103 #18 HC H122 #19 HNCN H121 #20 HNCN
H6 #21 HNCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 59
C4 #5 64 O9 #6 6 N6 #7 40 N5 #8 65
N2 #9 65 C3 #10 64 C7 #11 3 N8 #12 9
C11 #13 1 N12 #14 40 C10 #15 1 H101 #16 5
H102 #17 5 H103 #18 5 H122 #19 28 H121 #20 28
H6 #21 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000
C4 #5 0.000 O9 #6 0.000 N6 #7 0.000 N5 #8 0.000
N2 #9 0.000 C3 #10 0.000 C7 #11 0.000 N8 #12 0.000
C11 #13 0.000 N12 #14 0.000 C10 #15 0.000 H101 #16 0.000
H102 #17 0.000 H103 #18 0.000 H122 #19 0.000 H121 #20 0.000
H6 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 O1 #4 0.242
C4 #5 0.372 O9 #6 -0.217 N6 #7 -0.533 N5 #8 -0.410
N2 #9 -0.410 C3 #10 0.372 C7 #11 0.439 N8 #12 -0.513
C11 #13 0.931 N12 #14 -0.883 C10 #15 0.280 H101 #16 0.000
H102 #17 0.000 H103 #18 0.000 H122 #19 0.400 H121 #20 0.400
H6 #21 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 56.68432
Bond Stretching 2.49962
Angle Bending 8.87618
Out-of-Plane Bending -1.10980
Stretch-Bend 0.50410
Bond Torsion
Rotatable Bonds 16.59872
Ring Bonds 0.00801
Total Torsion 16.60673
Nonbonded
vdW Repulsion 34.55865
vdW Attraction -22.55751
Net vdW 12.00114
Electrostatic 17.30635
RMS gradient = 3.53E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C11 #13 12 1 0 1.793 1.773 0.020 0.080 2.974
CL2 #2 C11 #13 12 1 0 1.777 1.773 0.004 0.003 2.974
CL3 #3 C11 #13 12 1 0 1.782 1.773 0.009 0.016 2.974
O1 #4 N5 #8 59 65 0 1.385 1.388 -0.003 0.003 4.756
O1 #4 N2 #9 59 65 0 1.387 1.388 -0.001 0.001 4.756
C4 #5 N5 #8 64 65 0 1.330 1.335 -0.005 0.012 8.258
C4 #5 C3 #10 64 64 0 1.432 1.418 0.014 0.056 4.313
C4 #5 N12 #14 64 40 0 1.351 1.351 0.000 0.000 6.644
O9 #6 N8 #12 6 9 0 1.405 1.395 0.010 0.030 4.491
O9 #6 C10 #15 6 1 0 1.425 1.418 0.007 0.016 5.047
N6 #7 C3 #10 40 64 0 1.368 1.351 0.017 0.130 6.644
N6 #7 C7 #11 40 3 0 1.397 1.370 0.027 0.314 6.110
N6 #7 H6 #21 40 28 0 1.019 1.018 0.001 0.000 6.576
N2 #9 C3 #10 65 64 0 1.336 1.335 0.001 0.001 8.258
C7 #11 N8 #12 3 9 0 1.314 1.290 0.024 0.388 10.077
C7 #11 C11 #13 3 1 0 1.566 1.492 0.074 1.433 4.190
N12 #14 H122 #19 40 28 0 1.023 1.018 0.005 0.012 6.576
N12 #14 H121 #20 40 28 0 1.015 1.018 -0.003 0.005 6.576
C10 #15 H101 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #15 H102 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #15 H103 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.4996
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N5 O1 #4 N2 65 59 65 0 111.449 107.683 3.766 0.531 1.754
N5 C4 #5 C3 65 64 64 0 109.310 113.570 -4.260 0.375 0.916
N5 C4 #5 N12 65 64 40 0 123.687 129.125 -5.438 0.645 0.958
C3 C4 #5 N12 64 64 40 0 127.001 123.853 3.148 0.197 0.928
N8 O9 #6 C10 9 6 1 0 108.567 106.496 2.071 0.151 1.628
C3 N6 #7 C7 64 40 3 0 119.610 113.602 6.008 0.858 1.132
C3 N6 #7 H6 64 40 28 0 109.949 117.057 -7.108 0.766 0.659
C7 N6 #7 H6 3 40 28 0 114.049 114.808 -0.759 0.009 0.700
O1 N5 #8 C4 59 65 64 0 105.310 103.452 1.858 0.134 1.788
O1 N2 #9 C3 59 65 64 0 105.652 103.452 2.200 0.187 1.788
C4 C3 #10 N6 64 64 40 0 130.147 123.853 6.294 0.771 0.928
C4 C3 #10 N2 64 64 65 0 108.274 113.570 -5.296 0.584 0.916
N6 C3 #10 N2 40 64 65 0 121.565 129.125 -7.560 1.264 0.958
N6 C7 #11 N8 40 3 9 0 124.208 128.078 -3.870 0.285 0.844
N6 C7 #11 C11 40 3 1 0 118.335 118.457 -0.122 0.000 0.979
N8 C7 #11 C11 9 3 1 0 117.454 119.788 -2.334 0.119 0.978
O9 N8 #12 C7 6 9 3 0 111.636 106.872 4.764 0.759 1.579
CL1 C11 #13 CL2 12 1 12 0 109.577 110.422 -0.845 0.017 1.096
CL1 C11 #13 CL3 12 1 12 0 108.309 110.422 -2.113 0.109 1.096
CL1 C11 #13 C7 12 1 3 0 109.511 106.064 3.447 0.289 1.136
CL2 C11 #13 CL3 12 1 12 0 110.746 110.422 0.324 0.003 1.096
CL2 C11 #13 C7 12 1 3 0 108.197 106.064 2.133 0.112 1.136
CL3 C11 #13 C7 12 1 3 0 110.490 106.064 4.426 0.473 1.136
C4 N12 #14 H122 64 40 28 0 117.691 117.057 0.634 0.006 0.659
C4 N12 #14 H121 64 40 28 0 116.638 117.057 -0.419 0.003 0.659
H122 N12 #14 H121 28 40 28 0 112.350 109.160 3.190 0.122 0.560
O9 C10 #15 H101 6 1 5 0 108.396 108.577 -0.181 0.001 0.781
O9 C10 #15 H102 6 1 5 0 110.177 108.577 1.600 0.043 0.781
O9 C10 #15 H103 6 1 5 0 110.188 108.577 1.611 0.044 0.781
H101 C10 #15 H102 5 1 5 0 108.906 108.836 0.070 0.000 0.516
H101 C10 #15 H103 5 1 5 0 108.886 108.836 0.050 0.000 0.516
H102 C10 #15 H103 5 1 5 0 110.242 108.836 1.406 0.022 0.516
TOTAL ANGLE STRAIN ENERGY = 8.8762
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N5 O1 #4 N2 65 59 65 0 111.449 3.766 -0.003 -0.008 0.300
N2 O1 #4 N5 65 59 65 0 111.449 3.766 -0.001 -0.004 0.300
N5 C4 #5 C3 65 64 64 0 109.310 -4.260 -0.005 0.020 0.403
C3 C4 #5 N5 64 64 65 0 109.310 -4.260 0.014 -0.011 0.079
N5 C4 #5 N12 65 64 40 0 123.687 -5.438 -0.005 0.019 0.300
N12 C4 #5 N5 40 64 65 0 123.687 -5.438 0.000 0.001 0.300
C3 C4 #5 N12 64 64 40 0 127.001 3.148 0.014 0.032 0.300
N12 C4 #5 C3 40 64 64 0 127.001 3.148 0.000 -0.001 0.300
N8 O9 #6 C10 9 6 1 0 108.567 2.071 0.010 0.015 0.300
C10 O9 #6 N8 1 6 9 0 108.567 2.071 0.007 0.010 0.300
C3 N6 #7 C7 64 40 3 0 119.610 6.008 0.017 0.076 0.300
C7 N6 #7 C3 3 40 64 0 119.610 6.008 0.027 0.124 0.300
C3 N6 #7 H6 64 40 28 0 109.949 -7.108 0.017 -0.090 0.300
H6 N6 #7 C3 28 40 64 0 109.949 -7.108 0.001 -0.001 0.100
C7 N6 #7 H6 3 40 28 0 114.049 -0.759 0.027 -0.012 0.228
H6 N6 #7 C7 28 40 3 0 114.049 -0.759 0.001 0.000 0.104
O1 N5 #8 C4 59 65 64 0 105.310 1.858 -0.003 -0.015 1.177
C4 N5 #8 O1 64 65 59 0 105.310 1.858 -0.005 -0.013 0.594
O1 N2 #9 C3 59 65 64 0 105.652 2.200 -0.001 -0.009 1.177
C3 N2 #9 O1 64 65 59 0 105.652 2.200 0.001 0.004 0.594
C4 C3 #10 N6 64 64 40 0 130.147 6.294 0.014 0.064 0.300
N6 C3 #10 C4 40 64 64 0 130.147 6.294 0.017 0.079 0.300
C4 C3 #10 N2 64 64 65 0 108.274 -5.296 0.014 -0.014 0.079
N2 C3 #10 C4 65 64 64 0 108.274 -5.296 0.001 -0.006 0.403
N6 C3 #10 N2 40 64 65 0 121.565 -7.560 0.017 -0.095 0.300
N2 C3 #10 N6 65 64 40 0 121.565 -7.560 0.001 -0.006 0.300
N6 C7 #11 N8 40 3 9 0 124.208 -3.870 0.027 -0.069 0.260
N8 C7 #11 N6 9 3 40 0 124.208 -3.870 0.024 -0.157 0.680
N6 C7 #11 C11 40 3 1 0 118.335 -0.122 0.027 -0.003 0.300
C11 C7 #11 N6 1 3 40 0 118.335 -0.122 0.074 -0.007 0.300
N8 C7 #11 C11 9 3 1 0 117.454 -2.334 0.024 -0.042 0.300
C11 C7 #11 N8 1 3 9 0 117.454 -2.334 0.074 -0.130 0.300
O9 N8 #12 C7 6 9 3 0 111.636 4.764 0.010 0.035 0.300
C7 N8 #12 O9 3 9 6 0 111.636 4.764 0.024 0.085 0.300
CL1 C11 #13 CL2 12 1 12 0 109.577 -0.845 0.020 -0.021 0.508
CL2 C11 #13 CL1 12 1 12 0 109.577 -0.845 0.004 -0.004 0.508
CL1 C11 #13 CL3 12 1 12 0 108.309 -2.113 0.020 -0.053 0.508
CL3 C11 #13 CL1 12 1 12 0 108.309 -2.113 0.009 -0.023 0.508
CL1 C11 #13 C7 12 1 3 0 109.511 3.447 0.020 0.086 0.500
C7 C11 #13 CL1 3 1 12 0 109.511 3.447 0.074 0.193 0.300
CL2 C11 #13 CL3 12 1 12 0 110.746 0.324 0.004 0.002 0.508
CL3 C11 #13 CL2 12 1 12 0 110.746 0.324 0.009 0.004 0.508
CL2 C11 #13 C7 12 1 3 0 108.197 2.133 0.004 0.011 0.500
C7 C11 #13 CL2 3 1 12 0 108.197 2.133 0.074 0.119 0.300
CL3 C11 #13 C7 12 1 3 0 110.490 4.426 0.009 0.048 0.500
C7 C11 #13 CL3 3 1 12 0 110.490 4.426 0.074 0.247 0.300
C4 N12 #14 H122 64 40 28 0 117.691 0.634 0.000 0.000 0.300
H122 N12 #14 C4 28 40 64 0 117.691 0.634 0.005 0.001 0.100
C4 N12 #14 H121 64 40 28 0 116.638 -0.419 0.000 0.000 0.300
H121 N12 #14 C4 28 40 64 0 116.638 -0.419 -0.003 0.000 0.100
H122 N12 #14 H121 28 40 28 0 112.350 3.190 0.005 0.004 0.094
H121 N12 #14 H122 28 40 28 0 112.350 3.190 -0.003 -0.002 0.094
O9 C10 #15 H101 6 1 5 0 108.396 -0.181 0.007 -0.001 0.436
H101 C10 #15 O9 5 1 6 0 108.396 -0.181 0.000 0.000 0.013
O9 C10 #15 H102 6 1 5 0 110.177 1.600 0.007 0.012 0.436
H102 C10 #15 O9 5 1 6 0 110.177 1.600 0.001 0.000 0.013
O9 C10 #15 H103 6 1 5 0 110.188 1.611 0.007 0.012 0.436
H103 C10 #15 O9 5 1 6 0 110.188 1.611 0.001 0.000 0.013
H101 C10 #15 H102 5 1 5 0 108.906 0.070 0.000 0.000 0.115
H102 C10 #15 H101 5 1 5 0 108.906 0.070 0.001 0.000 0.115
H101 C10 #15 H103 5 1 5 0 108.886 0.050 0.000 0.000 0.115
H103 C10 #15 H101 5 1 5 0 108.886 0.050 0.001 0.000 0.115
H102 C10 #15 H103 5 1 5 0 110.242 1.406 0.001 0.000 0.115
H103 C10 #15 H102 5 1 5 0 110.242 1.406 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5041
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N5 C4 C3 N12 #14 65 64 64 40 0.412 0.000 0.040
N5 C4 N12 C3 #10 65 64 40 64 -0.467 0.000 0.040
C3 C4 N12 N5 #8 64 64 40 65 0.487 0.000 0.040
C3 N6 C7 H6 #21 64 40 3 28 -41.815 -0.192 -0.005
C3 N6 H6 C7 #11 64 40 28 3 38.073 -0.159 -0.005
C7 N6 H6 C3 #10 3 40 28 64 -39.402 -0.170 -0.005
C4 C3 N6 N2 #9 64 64 40 65 -1.277 0.001 0.040
C4 C3 N2 N6 #7 64 64 65 40 1.028 0.001 0.040
N6 C3 N2 C4 #5 40 64 65 64 -1.146 0.001 0.040
N6 C7 N8 C11 #13 40 3 9 1 0.566 0.001 0.130
N6 C7 C11 N8 #12 40 3 1 9 -0.532 0.001 0.130
N8 C7 C11 N6 #7 9 3 1 40 0.528 0.001 0.130
C4 N12 H122 H121 #20 64 40 28 28 -36.695 -0.207 -0.007
C4 N12 H121 H122 #19 64 40 28 28 36.295 -0.202 -0.007
H122 N12 H121 C4 #5 28 40 28 64 -34.896 -0.187 -0.007
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1098
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C11 #13 C7 #11 N6 12 1 3 40 0 21.748 0.268 0.000 0.400 0.300
CL1 C11 #13 C7 #11 N8 12 1 3 9 0 -157.652 0.149 0.000 0.400 0.300
CL2 C11 #13 C7 #11 N6 12 1 3 40 0 -97.637 0.601 0.000 0.400 0.300
CL2 C11 #13 C7 #11 N8 12 1 3 9 0 82.962 0.490 0.000 0.400 0.300
CL3 C11 #13 C7 #11 N6 12 1 3 40 0 140.971 0.377 0.000 0.400 0.300
CL3 C11 #13 C7 #11 N8 12 1 3 9 0 -38.430 0.240 0.000 0.400 0.300
O1 N5 #8 C4 #5 C3 59 65 64 64 0 0.111 0.000 0.000 7.000 0.000
O1 N5 #8 C4 #5 N12 59 65 64 40 0 -179.394 0.001 0.000 7.000 0.000
O1 N2 #9 C3 #10 C4 59 65 64 64 0 0.682 0.001 0.000 7.000 0.000
O1 N2 #9 C3 #10 N6 59 65 64 40 0 179.475 0.001 0.000 7.000 0.000
C4 N5 #8 O1 #4 N2 64 65 59 65 0 0.324 0.000 0.000 7.000 0.000
C4 C3 #10 N6 #7 C7 64 64 40 3 0 23.140 0.556 0.000 3.600 0.000
C4 C3 #10 N6 #7 H6 64 64 40 28 0 157.963 0.507 0.000 3.600 0.000
O9 N8 #12 C7 #11 N6 6 9 3 40 0 -4.766 0.110 0.000 16.000 0.000
O9 N8 #12 C7 #11 C11 6 9 3 1 0 174.596 0.142 0.000 16.000 0.000
N6 C3 #10 C4 #5 N5 40 64 64 65 0 -179.173 0.001 0.000 7.000 0.000
N6 C3 #10 C4 #5 N12 40 64 64 40 0 0.311 0.000 0.000 7.000 0.000
N5 O1 #4 N2 #9 C3 65 59 65 64 0 -0.643 0.001 0.000 7.000 0.000
N5 C4 #5 C3 #10 N2 65 64 64 65 0 -0.518 0.001 0.000 7.000 0.000
N5 C4 #5 N12 #14 H122 65 64 40 28 0 -155.751 0.607 0.000 3.600 0.000
N5 C4 #5 N12 #14 H121 65 64 40 28 0 -17.703 0.333 0.000 3.600 0.000
N2 C3 #10 C4 #5 N12 65 64 64 40 0 178.966 0.002 0.000 7.000 0.000
N2 C3 #10 N6 #7 C7 65 64 40 3 0 -155.360 0.626 0.000 3.600 0.000
N2 C3 #10 N6 #7 H6 65 64 40 28 0 -20.538 0.443 0.000 3.600 0.000
C3 C4 #5 N12 #14 H122 64 64 40 28 0 24.835 0.635 0.000 3.600 0.000
C3 C4 #5 N12 #14 H121 64 64 40 28 0 162.882 0.312 0.000 3.600 0.000
C3 N6 #7 C7 #11 N8 64 40 3 9 0 -80.918 3.803 0.000 3.900 0.000
C3 N6 #7 C7 #11 C11 64 40 3 1 0 99.725 3.789 0.000 3.900 0.000
C7 N8 #12 O9 #6 C10 3 9 6 1 0 -166.864 0.186 0.000 3.600 0.000
N8 O9 #6 C10 #15 H101 9 6 1 5 0 -179.917 0.000 0.000 0.000 0.200
N8 O9 #6 C10 #15 H102 9 6 1 5 0 61.004 0.000 0.000 0.000 0.200
N8 O9 #6 C10 #15 H103 9 6 1 5 0 -60.856 0.000 0.000 0.000 0.200
N8 C7 #11 N6 #7 H6 9 3 40 28 0 145.977 1.244 1.496 4.369 -0.417
C11 C7 #11 N6 #7 H6 1 3 40 28 0 -33.380 1.181 0.000 3.900 0.000
TOTAL TORSION STRAIN ENERGY = 16.6067
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
45.906 12.001 34.559 -22.558 17.306 16.599
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 CL1 #1 4.790 -0.085 0.020 -0.105 -7.398 4.142 0.136
C4 #5 CL2 #2 3.931 -0.120 0.264 -0.384 -8.993 4.142 0.136
O9 #6 CL2 #2 4.569 -0.073 0.015 -0.088 4.525 3.866 0.132
O9 #6 CL3 #3 4.296 -0.099 0.033 -0.132 4.809 3.866 0.132
O9 #6 C4 #5 3.297 0.146 0.543 -0.397 -8.005 3.936 0.063
N6 #7 CL1 #1 2.916 3.053 5.189 -2.135 12.977 3.995 0.139
N6 #7 CL2 #2 3.559 -0.005 0.587 -0.592 10.667 3.995 0.139
N6 #7 CL3 #3 3.953 -0.139 0.160 -0.299 9.616 3.995 0.139
N6 #7 O1 #4 3.484 -0.055 0.158 -0.213 -9.082 3.717 0.070
N6 #7 O9 #6 2.624 2.472 3.882 -1.409 10.774 3.742 0.071
N5 #8 N6 #7 3.588 -0.046 0.199 -0.244 14.948 3.890 0.072
N2 #9 CL1 #1 4.295 -0.119 0.055 -0.174 9.081 3.995 0.139
N2 #9 CL2 #2 4.779 -0.073 0.013 -0.086 8.170 3.995 0.139
C3 #10 CL1 #1 3.784 -0.069 0.423 -0.492 -9.338 4.142 0.136
C3 #10 CL2 #2 3.852 -0.098 0.340 -0.438 -9.176 4.142 0.136
C3 #10 CL3 #3 5.032 -0.065 0.011 -0.076 -7.045 4.142 0.136
C3 #10 O9 #6 3.161 0.348 0.868 -0.520 -8.344 3.936 0.063
C7 #11 C4 #5 3.019 1.296 2.258 -0.962 13.244 4.095 0.067
C7 #11 N5 #8 4.278 -0.057 0.024 -0.081 -13.799 3.938 0.070
C7 #11 N2 #9 3.590 -0.033 0.222 -0.255 -12.305 3.938 0.070
N8 #12 CL1 #1 3.941 -0.137 0.142 -0.279 9.283 3.952 0.137
N8 #12 CL2 #2 3.341 0.252 1.070 -0.819 10.927 3.952 0.137
N8 #12 CL3 #3 2.985 1.947 3.637 -1.690 12.208 3.952 0.137
N8 #12 C4 #5 3.393 0.123 0.520 -0.397 -18.398 4.015 0.066
N8 #12 C3 #10 3.177 0.475 1.081 -0.606 -14.721 4.015 0.066
C11 #13 C4 #5 4.044 -0.067 0.073 -0.140 28.075 4.075 0.067
C11 #13 O9 #6 3.711 -0.068 0.083 -0.151 -13.378 3.771 0.068
C11 #13 N2 #9 4.426 -0.048 0.014 -0.062 -28.300 3.914 0.070
C11 #13 C3 #10 3.435 0.131 0.535 -0.404 24.735 4.075 0.067
N12 #14 CL2 #2 3.708 -0.097 0.356 -0.454 22.628 3.995 0.139
N12 #14 O1 #4 3.469 -0.053 0.167 -0.220 -15.113 3.717 0.070
N12 #14 O9 #6 2.908 0.675 1.405 -0.731 21.514 3.742 0.071
N12 #14 N6 #7 3.126 0.396 0.992 -0.596 36.901 3.890 0.072
N12 #14 N2 #9 3.550 -0.035 0.227 -0.262 25.027 3.890 0.072
N12 #14 C7 #11 3.016 0.818 1.603 -0.786 -41.988 3.938 0.070
N12 #14 N8 #12 2.912 0.970 1.835 -0.865 50.785 3.841 0.072
N12 #14 C11 #13 4.016 -0.068 0.050 -0.118 -67.138 3.914 0.070
C10 #15 CL3 #3 4.889 -0.064 0.010 -0.075 -5.460 4.017 0.136
C10 #15 C4 #5 4.504 -0.051 0.018 -0.069 7.590 4.075 0.067
C10 #15 N6 #7 4.028 -0.067 0.048 -0.116 -12.152 3.914 0.070
C10 #15 C3 #10 4.559 -0.048 0.015 -0.064 7.501 4.075 0.067
C10 #15 C7 #11 3.466 0.030 0.353 -0.323 8.706 3.961 0.068
C10 #15 N12 #14 3.837 -0.069 0.090 -0.159 -21.121 3.914 0.070
H101 #16 N8 #12 3.244 -0.022 0.078 -0.100 0.000 3.489 0.031
H102 #17 C7 #11 3.700 -0.027 0.022 -0.049 0.000 3.633 0.027
H102 #17 N8 #12 2.562 0.636 1.096 -0.460 0.000 3.489 0.031
H103 #18 C7 #11 3.831 -0.025 0.014 -0.039 0.000 3.633 0.027
H103 #18 N8 #12 2.560 0.639 1.100 -0.461 0.000 3.489 0.031
H103 #18 N12 #14 3.664 -0.029 0.021 -0.049 0.000 3.563 0.030
H122 #19 O9 #6 2.020 0.074 0.213 -0.139 -13.926 2.469 0.019
H122 #19 C3 #10 2.733 0.174 0.434 -0.260 13.307 3.403 0.031
H122 #19 C7 #11 2.526 0.385 0.754 -0.369 22.637 3.299 0.033
H122 #19 N8 #12 2.056 0.099 0.246 -0.147 -32.361 2.561 0.018
H122 #19 C10 #15 2.863 0.016 0.175 -0.159 12.769 3.276 0.033
H122 #19 H103 #18 2.702 -0.020 0.032 -0.052 0.000 2.792 0.021
H121 #20 N5 #8 2.570 -0.017 0.020 -0.038 -15.578 2.602 0.017
H121 #20 C3 #10 3.350 -0.031 0.038 -0.069 10.892 3.403 0.031
H6 #21 CL1 #1 2.377 0.002 0.144 -0.142 -15.870 2.681 0.032
H6 #21 C4 #5 3.319 -0.031 0.043 -0.074 10.994 3.403 0.031
H6 #21 N2 #9 2.450 -0.014 0.037 -0.051 -16.327 2.602 0.017
H6 #21 C11 #13 2.675 0.135 0.381 -0.247 34.034 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2-DIDEOXY-1-NITRO-D-ARABINO-HEX-1-ENOPYRANOSE (AT 130 DEG 981051411
New Structure Name/Conformational Index: DUWRIW
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C N1 #2 NO2 O1 #3 O2N O2 #4 O2N
C2 #5 C=C C3 #6 CR O3 #7 OR C4 #8 CR
O4 #9 OR C5 #10 CR O5 #11 OC=C C6 #12 CR
O6 #13 OR H2 #14 HC H3 #15 HC H30 #16 HOR
H4 #17 HC H40 #18 HOR H5 #19 HC H61 #20 HC
H62 #21 HC H60 #22 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 N1 #2 45 O1 #3 32 O2 #4 32
C2 #5 2 C3 #6 1 O3 #7 6 C4 #8 1
O4 #9 6 C5 #10 1 O5 #11 6 C6 #12 1
O6 #13 6 H2 #14 5 H3 #15 5 H30 #16 21
H4 #17 5 H40 #18 21 H5 #19 5 H61 #20 5
H62 #21 5 H60 #22 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
C2 #5 0.000 C3 #6 0.000 O3 #7 0.000 C4 #8 0.000
O4 #9 0.000 C5 #10 0.000 O5 #11 0.000 C6 #12 0.000
O6 #13 0.000 H2 #14 0.000 H3 #15 0.000 H30 #16 0.000
H4 #17 0.000 H40 #18 0.000 H5 #19 0.000 H61 #20 0.000
H62 #21 0.000 H60 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.281 N1 #2 0.836 O1 #3 -0.520 O2 #4 -0.520
C2 #5 -0.288 C3 #6 0.418 O3 #7 -0.680 C4 #8 0.280
O4 #9 -0.680 C5 #10 0.280 O5 #11 -0.357 C6 #12 0.280
O6 #13 -0.680 H2 #14 0.150 H3 #15 0.000 H30 #16 0.400
H4 #17 0.000 H40 #18 0.400 H5 #19 0.000 H61 #20 0.000
H62 #21 0.000 H60 #22 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 81.67335
Bond Stretching 2.04306
Angle Bending 13.22228
Out-of-Plane Bending 0.00490
Stretch-Bend 0.89599
Bond Torsion
Rotatable Bonds 2.76947
Ring Bonds -1.26960
Total Torsion 1.49987
Nonbonded
vdW Repulsion 43.96689
vdW Attraction -24.61924
Net vdW 19.34765
Electrostatic 44.65960
RMS gradient = 3.07E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #2 2 45 0 1.466 1.430 0.036 0.417 4.725
C1 #1 C2 #5 2 2 0 1.337 1.333 0.004 0.011 9.505
C1 #1 O5 #11 2 6 0 1.367 1.373 -0.006 0.013 5.520
N1 #2 O1 #3 45 32 0 1.241 1.233 0.008 0.041 9.420
N1 #2 O2 #4 45 32 0 1.240 1.233 0.007 0.034 9.420
C2 #5 C3 #6 2 1 0 1.487 1.482 0.005 0.009 4.539
C2 #5 H2 #14 2 5 0 1.086 1.083 0.003 0.003 5.170
C3 #6 O3 #7 1 6 0 1.422 1.418 0.004 0.005 5.047
C3 #6 C4 #8 1 1 0 1.544 1.508 0.036 0.362 4.258
C3 #6 H3 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
O3 #7 H30 #16 6 21 0 0.983 0.972 0.011 0.063 7.794
C4 #8 O4 #9 1 6 0 1.441 1.418 0.023 0.177 5.047
C4 #8 C5 #10 1 1 0 1.544 1.508 0.036 0.378 4.258
C4 #8 H4 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
O4 #9 H40 #18 6 21 0 0.974 0.972 0.002 0.003 7.794
C5 #10 O5 #11 1 6 0 1.442 1.418 0.024 0.196 5.047
C5 #10 C6 #12 1 1 0 1.538 1.508 0.030 0.266 4.258
C5 #10 H5 #19 1 5 0 1.098 1.093 0.005 0.008 4.766
C6 #12 O6 #13 1 6 0 1.427 1.418 0.009 0.031 5.047
C6 #12 H61 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #12 H62 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
O6 #13 H60 #22 6 21 0 0.977 0.972 0.005 0.017 7.794
TOTAL BOND STRAIN ENERGY = 2.0431
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 C2 45 2 2 0 121.150 109.231 11.919 3.409 1.194
N1 C1 #1 O5 45 2 6 0 110.628 102.438 8.190 2.270 1.637
C2 C1 #1 O5 2 2 6 0 128.203 121.267 6.936 1.121 1.117
C1 N1 #2 O1 2 45 32 0 117.637 118.082 -0.445 0.006 1.294
C1 N1 #2 O2 2 45 32 0 118.110 118.082 0.028 0.000 1.294
O1 N1 #2 O2 32 45 32 0 124.250 128.036 -3.786 0.473 1.467
C1 C2 #5 C3 2 2 1 0 120.455 122.141 -1.686 0.042 0.672
C1 C2 #5 H2 2 2 5 0 122.016 121.004 1.012 0.012 0.535
C3 C2 #5 H2 1 2 5 0 117.524 120.108 -2.584 0.066 0.446
C2 C3 #6 O3 2 1 6 0 108.211 108.699 -0.488 0.006 1.074
C2 C3 #6 C4 2 1 1 0 112.951 109.445 3.506 0.194 0.736
C2 C3 #6 H3 2 1 5 0 108.162 110.292 -2.130 0.064 0.632
O3 C3 #6 C4 6 1 1 0 111.412 108.133 3.279 0.228 0.992
O3 C3 #6 H3 6 1 5 0 106.693 108.577 -1.884 0.062 0.781
C4 C3 #6 H3 1 1 5 0 109.173 110.549 -1.376 0.027 0.636
C3 O3 #7 H30 1 6 21 0 106.734 106.503 0.231 0.001 0.793
C3 C4 #8 O4 1 1 6 0 109.261 108.133 1.128 0.027 0.992
C3 C4 #8 C5 1 1 1 0 112.787 109.608 3.179 0.184 0.851
C3 C4 #8 H4 1 1 5 0 110.786 110.549 0.237 0.001 0.636
O4 C4 #8 C5 6 1 1 0 107.523 108.133 -0.610 0.008 0.992
O4 C4 #8 H4 6 1 5 0 106.727 108.577 -1.850 0.059 0.781
C5 C4 #8 H4 1 1 5 0 109.523 110.549 -1.026 0.015 0.636
C4 O4 #9 H40 1 6 21 0 107.624 106.503 1.121 0.022 0.793
C4 C5 #10 O5 1 1 6 0 113.949 108.133 5.816 0.706 0.992
C4 C5 #10 C6 1 1 1 0 114.342 109.608 4.734 0.404 0.851
C4 C5 #10 H5 1 1 5 0 107.741 110.549 -2.808 0.112 0.636
O5 C5 #10 C6 6 1 1 0 109.292 108.133 1.159 0.029 0.992
O5 C5 #10 H5 6 1 5 0 104.272 108.577 -4.305 0.327 0.781
C6 C5 #10 H5 1 1 5 0 106.465 110.549 -4.084 0.239 0.636
C1 O5 #11 C5 2 6 1 0 115.363 103.614 11.749 2.686 0.967
C5 C6 #12 O6 1 1 6 0 112.399 108.133 4.266 0.384 0.992
C5 C6 #12 H61 1 1 5 0 109.806 110.549 -0.743 0.008 0.636
C5 C6 #12 H62 1 1 5 0 110.289 110.549 -0.260 0.001 0.636
O6 C6 #12 H61 6 1 5 0 107.615 108.577 -0.962 0.016 0.781
O6 C6 #12 H62 6 1 5 0 107.674 108.577 -0.903 0.014 0.781
H61 C6 #12 H62 5 1 5 0 108.954 108.836 0.118 0.000 0.516
C6 O6 #13 H60 1 6 21 0 106.362 106.503 -0.141 0.000 0.793
TOTAL ANGLE STRAIN ENERGY = 13.2223
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 C2 45 2 2 0 121.150 11.919 0.036 0.326 0.300
C2 C1 #1 N1 2 2 45 0 121.150 11.919 0.004 0.036 0.300
N1 C1 #1 O5 45 2 6 0 110.628 8.190 0.036 0.224 0.300
O5 C1 #1 N1 6 2 45 0 110.628 8.190 -0.006 -0.036 0.300
C2 C1 #1 O5 2 2 6 0 128.203 6.936 0.004 0.008 0.118
O5 C1 #1 C2 6 2 2 0 128.203 6.936 -0.006 -0.058 0.576
C1 N1 #2 O1 2 45 32 0 117.637 -0.445 0.036 -0.012 0.300
O1 N1 #2 C1 32 45 2 0 117.637 -0.445 0.008 -0.003 0.300
C1 N1 #2 O2 2 45 32 0 118.110 0.028 0.036 0.001 0.300
O2 N1 #2 C1 32 45 2 0 118.110 0.028 0.007 0.000 0.300
O1 N1 #2 O2 32 45 32 0 124.250 -3.786 0.008 -0.022 0.300
O2 N1 #2 O1 32 45 32 0 124.250 -3.786 0.007 -0.020 0.300
C1 C2 #5 C3 2 2 1 0 120.455 -1.686 0.004 -0.004 0.207
C3 C2 #5 C1 1 2 2 0 120.455 -1.686 0.005 -0.005 0.203
C1 C2 #5 H2 2 2 5 0 122.016 1.012 0.004 0.002 0.207
H2 C2 #5 C1 5 2 2 0 122.016 1.012 0.003 0.001 0.157
C3 C2 #5 H2 1 2 5 0 117.524 -2.584 0.005 -0.007 0.215
H2 C2 #5 C3 5 2 1 0 117.524 -2.584 0.003 -0.002 0.128
C2 C3 #6 O3 2 1 6 0 108.211 -0.488 0.005 -0.001 0.183
O3 C3 #6 C2 6 1 2 0 108.211 -0.488 0.004 -0.002 0.387
C2 C3 #6 C4 2 1 1 0 112.951 3.506 0.005 0.009 0.197
C4 C3 #6 C2 1 1 2 0 112.951 3.506 0.036 0.043 0.136
C2 C3 #6 H3 2 1 5 0 108.162 -2.130 0.005 -0.007 0.234
H3 C3 #6 C2 5 1 2 0 108.162 -2.130 0.003 -0.001 0.088
O3 C3 #6 C4 6 1 1 0 111.412 3.279 0.004 0.013 0.417
C4 C3 #6 O3 1 1 6 0 111.412 3.279 0.036 0.051 0.173
O3 C3 #6 H3 6 1 5 0 106.693 -1.884 0.004 -0.008 0.436
H3 C3 #6 O3 5 1 6 0 106.693 -1.884 0.003 0.000 0.013
C4 C3 #6 H3 1 1 5 0 109.173 -1.376 0.036 -0.028 0.227
H3 C3 #6 C4 5 1 1 0 109.173 -1.376 0.003 -0.001 0.070
C3 O3 #7 H30 1 6 21 0 106.734 0.231 0.004 0.001 0.256
H30 O3 #7 C3 21 6 1 0 106.734 0.231 0.011 0.001 0.143
C3 C4 #8 O4 1 1 6 0 109.261 1.128 0.036 0.017 0.173
O4 C4 #8 C3 6 1 1 0 109.261 1.128 0.023 0.027 0.417
C3 C4 #8 C5 1 1 1 0 112.787 3.179 0.036 0.059 0.206
C5 C4 #8 C3 1 1 1 0 112.787 3.179 0.036 0.060 0.206
C3 C4 #8 H4 1 1 5 0 110.786 0.237 0.036 0.005 0.227
H4 C4 #8 C3 5 1 1 0 110.786 0.237 0.003 0.000 0.070
O4 C4 #8 C5 6 1 1 0 107.523 -0.610 0.023 -0.014 0.417
C5 C4 #8 O4 1 1 6 0 107.523 -0.610 0.036 -0.010 0.173
O4 C4 #8 H4 6 1 5 0 106.727 -1.850 0.023 -0.046 0.436
H4 C4 #8 O4 5 1 6 0 106.727 -1.850 0.003 0.000 0.013
C5 C4 #8 H4 1 1 5 0 109.523 -1.026 0.036 -0.021 0.227
H4 C4 #8 C5 5 1 1 0 109.523 -1.026 0.003 -0.001 0.070
C4 O4 #9 H40 1 6 21 0 107.624 1.121 0.023 0.016 0.256
H40 O4 #9 C4 21 6 1 0 107.624 1.121 0.002 0.001 0.143
C4 C5 #10 O5 1 1 6 0 113.949 5.816 0.036 0.092 0.173
O5 C5 #10 C4 6 1 1 0 113.949 5.816 0.024 0.145 0.417
C4 C5 #10 C6 1 1 1 0 114.342 4.734 0.036 0.089 0.206
C6 C5 #10 C4 1 1 1 0 114.342 4.734 0.030 0.074 0.206
C4 C5 #10 H5 1 1 5 0 107.741 -2.808 0.036 -0.058 0.227
H5 C5 #10 C4 5 1 1 0 107.741 -2.808 0.005 -0.002 0.070
O5 C5 #10 C6 6 1 1 0 109.292 1.159 0.024 0.029 0.417
C6 C5 #10 O5 1 1 6 0 109.292 1.159 0.030 0.015 0.173
O5 C5 #10 H5 6 1 5 0 104.272 -4.305 0.024 -0.112 0.436
H5 C5 #10 O5 5 1 6 0 104.272 -4.305 0.005 -0.001 0.013
C6 C5 #10 H5 1 1 5 0 106.465 -4.084 0.030 -0.071 0.227
H5 C5 #10 C6 5 1 1 0 106.465 -4.084 0.005 -0.003 0.070
C1 O5 #11 C5 2 6 1 0 115.363 11.749 -0.006 -0.064 0.375
C5 O5 #11 C1 1 6 2 0 115.363 11.749 0.024 0.110 0.157
C5 C6 #12 O6 1 1 6 0 112.399 4.266 0.030 0.056 0.173
O6 C6 #12 C5 6 1 1 0 112.399 4.266 0.009 0.042 0.417
C5 C6 #12 H61 1 1 5 0 109.806 -0.743 0.030 -0.013 0.227
H61 C6 #12 C5 5 1 1 0 109.806 -0.743 0.002 0.000 0.070
C5 C6 #12 H62 1 1 5 0 110.289 -0.260 0.030 -0.005 0.227
H62 C6 #12 C5 5 1 1 0 110.289 -0.260 0.002 0.000 0.070
O6 C6 #12 H61 6 1 5 0 107.615 -0.962 0.009 -0.010 0.436
H61 C6 #12 O6 5 1 6 0 107.615 -0.962 0.002 0.000 0.013
O6 C6 #12 H62 6 1 5 0 107.674 -0.903 0.009 -0.009 0.436
H62 C6 #12 O6 5 1 6 0 107.674 -0.903 0.002 0.000 0.013
H61 C6 #12 H62 5 1 5 0 108.954 0.118 0.002 0.000 0.115
H62 C6 #12 H61 5 1 5 0 108.954 0.118 0.002 0.000 0.115
C6 O6 #13 H60 1 6 21 0 106.362 -0.141 0.009 -0.001 0.256
H60 O6 #13 C6 21 6 1 0 106.362 -0.141 0.005 0.000 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8960
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 O5 #11 45 2 2 6 -1.363 0.001 0.020
N1 C1 O5 C2 #5 45 2 6 2 1.246 0.001 0.020
C2 C1 O5 N1 #2 2 2 6 45 -1.484 0.001 0.020
C1 N1 O1 O2 #4 2 45 32 32 0.434 0.001 0.150
C1 N1 O2 O1 #3 2 45 32 32 -0.436 0.001 0.150
O1 N1 O2 C1 #1 32 45 32 2 0.465 0.001 0.150
C1 C2 C3 H2 #14 2 2 1 5 -0.757 0.000 0.013
C1 C2 H2 C3 #6 2 2 5 1 0.769 0.000 0.013
C3 C2 H2 C1 #1 1 2 5 2 -0.735 0.000 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #5 C3 #6 O3 2 2 1 6 0 -114.947 -0.599 0.425 0.168 -0.875
C1 C2 #5 C3 #6 C4 2 2 1 1 0 8.879 -1.081 -0.494 0.274 -0.630
C1 C2 #5 C3 #6 H3 2 2 1 5 0 129.828 -0.652 0.501 -0.410 -0.535
C1 O5 #11 C5 #10 C4 2 6 1 1 0 -36.681 0.066 0.000 0.000 0.200
C1 O5 #11 C5 #10 C6 2 6 1 1 0 92.615 0.114 0.000 0.000 0.200
C1 O5 #11 C5 #10 H5 2 6 1 5 0 -153.876 0.122 0.000 0.000 0.306
N1 C1 #1 C2 #5 C3 45 2 2 1 0 -178.893 0.004 0.000 12.000 0.000
N1 C1 #1 C2 #5 H2 45 2 2 5 0 0.215 0.000 0.000 12.000 0.000
N1 C1 #1 O5 #11 C5 45 2 6 1 0 -166.609 0.166 0.000 3.100 0.000
O1 N1 #2 C1 #1 C2 32 45 2 2 0 8.832 0.052 0.000 2.212 0.000
O1 N1 #2 C1 #1 O5 32 45 2 6 0 -172.624 0.036 0.000 2.200 0.000
O2 N1 #2 C1 #1 C2 32 45 2 2 0 -170.676 0.058 0.000 2.212 0.000
O2 N1 #2 C1 #1 O5 32 45 2 6 0 7.868 0.041 0.000 2.200 0.000
C2 C1 #1 O5 #11 C5 2 2 6 1 0 11.805 -2.724 -1.953 3.953 -1.055
C2 C3 #6 O3 #7 H30 2 1 6 21 0 61.790 0.432 0.102 0.460 -0.128
C2 C3 #6 C4 #8 O4 2 1 1 6 0 86.861 0.125 0.000 0.000 0.300
C2 C3 #6 C4 #8 C5 2 1 1 1 0 -32.659 0.107 -0.295 0.438 0.584
C2 C3 #6 C4 #8 H4 2 1 1 5 0 -155.832 -0.004 0.321 -0.411 0.144
C3 C2 #5 C1 #1 O5 1 2 2 6 0 2.841 0.029 0.000 12.000 0.000
C3 C4 #8 O4 #9 H40 1 1 6 21 0 63.575 0.219 0.000 0.270 0.237
C3 C4 #8 C5 #10 O5 1 1 1 6 0 47.545 0.429 -0.688 1.757 0.477
C3 C4 #8 C5 #10 C6 1 1 1 1 0 -79.161 0.795 0.103 0.681 0.332
C3 C4 #8 C5 #10 H5 1 1 1 5 0 162.717 0.009 0.639 -0.630 0.264
O3 C3 #6 C2 #5 H2 6 1 2 5 0 65.906 0.123 0.000 0.136 0.396
O3 C3 #6 C4 #8 O4 6 1 1 6 0 -151.093 0.805 0.408 1.397 0.961
O3 C3 #6 C4 #8 C5 6 1 1 1 0 89.387 1.640 -0.688 1.757 0.477
O3 C3 #6 C4 #8 H4 6 1 1 5 0 -33.787 -0.155 -0.654 1.072 0.279
C4 C3 #6 C2 #5 H2 1 1 2 5 0 -170.268 0.023 0.075 0.000 0.358
C4 C3 #6 O3 #7 H30 1 1 6 21 0 -62.956 0.216 0.000 0.270 0.237
C4 C5 #10 C6 #12 O6 1 1 1 6 0 56.082 0.679 -0.688 1.757 0.477
C4 C5 #10 C6 #12 H61 1 1 1 5 0 175.839 0.001 0.639 -0.630 0.264
C4 C5 #10 C6 #12 H62 1 1 1 5 0 -64.082 -0.047 0.639 -0.630 0.264
O4 C4 #8 C3 #6 H3 6 1 1 5 0 -33.512 -0.159 -0.654 1.072 0.279
O4 C4 #8 C5 #10 O5 6 1 1 6 0 -72.975 1.648 0.408 1.397 0.961
O4 C4 #8 C5 #10 C6 6 1 1 1 0 160.318 0.295 -0.688 1.757 0.477
O4 C4 #8 C5 #10 H5 6 1 1 5 0 42.196 -0.029 -0.654 1.072 0.279
C5 C4 #8 C3 #6 H3 1 1 1 5 0 -153.032 0.016 0.639 -0.630 0.264
C5 C4 #8 O4 #9 H40 1 1 6 21 0 -173.703 0.010 0.000 0.270 0.237
C5 C6 #12 O6 #13 H60 1 1 6 21 0 166.052 0.046 0.000 0.270 0.237
O5 C1 #1 C2 #5 H2 6 2 2 5 0 -178.051 0.014 0.000 12.000 0.000
O5 C5 #10 C4 #8 H4 6 1 1 5 0 171.418 0.034 -0.654 1.072 0.279
O5 C5 #10 C6 #12 O6 6 1 1 6 0 -72.997 1.648 0.408 1.397 0.961
O5 C5 #10 C6 #12 H61 6 1 1 5 0 46.760 0.050 -0.654 1.072 0.279
O5 C5 #10 C6 #12 H62 6 1 1 5 0 166.839 0.079 -0.654 1.072 0.279
C6 C5 #10 C4 #8 H4 1 1 1 5 0 44.711 0.275 0.639 -0.630 0.264
O6 C6 #12 C5 #10 H5 6 1 1 5 0 174.928 0.012 -0.654 1.072 0.279
H2 C2 #5 C3 #6 H3 5 2 1 5 0 -49.319 -0.547 -0.523 -0.228 0.208
H3 C3 #6 O3 #7 H30 5 1 6 21 0 177.973 0.001 0.596 -0.276 0.346
H3 C3 #6 C4 #8 H4 5 1 1 5 0 83.795 -1.106 0.284 -1.386 0.314
H4 C4 #8 O4 #9 H40 5 1 6 21 0 -56.262 0.276 0.596 -0.276 0.346
H4 C4 #8 C5 #10 H5 5 1 1 5 0 -73.411 -1.053 0.284 -1.386 0.314
H5 C5 #10 C6 #12 H61 5 1 1 5 0 -65.315 -0.937 0.284 -1.386 0.314
H5 C5 #10 C6 #12 H62 5 1 1 5 0 54.764 -0.695 0.284 -1.386 0.314
H61 C6 #12 O6 #13 H60 5 1 6 21 0 45.030 0.421 0.596 -0.276 0.346
H62 C6 #12 O6 #13 H60 5 1 6 21 0 -72.282 0.173 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 1.4999
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
66.777 19.348 43.967 -24.619 44.660 2.769
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O1 #3 2.739 2.549 3.927 -1.377 13.381 3.955 0.064
C2 #5 O2 #4 3.535 -0.007 0.260 -0.267 10.411 3.955 0.064
C3 #6 N1 #2 3.815 -0.064 0.121 -0.185 22.518 3.984 0.070
C3 #6 O1 #3 4.223 -0.051 0.017 -0.068 -16.899 3.795 0.069
O3 #7 C1 #1 3.358 0.087 0.440 -0.352 -13.971 3.936 0.063
C4 #8 C1 #1 2.787 3.005 4.548 -1.543 6.910 4.075 0.067
C4 #8 N1 #2 4.244 -0.061 0.031 -0.092 18.094 3.984 0.070
O4 #9 C1 #1 3.352 0.092 0.448 -0.356 -18.659 3.936 0.063
O4 #9 C2 #5 3.205 0.269 0.744 -0.476 14.993 3.936 0.063
O4 #9 O3 #7 3.632 -0.075 0.059 -0.133 31.276 3.558 0.076
C5 #10 N1 #2 3.649 -0.038 0.210 -0.248 15.753 3.984 0.070
C5 #10 O2 #4 3.953 -0.065 0.041 -0.106 -12.080 3.795 0.069
C5 #10 C2 #5 2.833 2.530 3.920 -1.390 -6.970 4.075 0.067
C5 #10 O3 #7 3.289 0.037 0.367 -0.331 -14.201 3.771 0.068
O5 #11 O1 #3 3.465 -0.073 0.119 -0.192 13.143 3.590 0.076
O5 #11 O2 #4 2.544 2.349 3.756 -1.408 17.807 3.590 0.076
O5 #11 C3 #6 2.944 0.598 1.274 -0.676 -12.407 3.771 0.068
O5 #11 O3 #7 3.848 -0.064 0.028 -0.091 20.665 3.558 0.076
O5 #11 O4 #9 3.022 0.122 0.563 -0.441 19.662 3.558 0.076
C6 #12 C1 #1 3.198 0.542 1.182 -0.641 6.035 4.075 0.067
C6 #12 N1 #2 4.292 -0.059 0.027 -0.086 17.893 3.984 0.070
C6 #12 C2 #5 3.580 0.021 0.331 -0.309 -7.382 4.075 0.067
C6 #12 C3 #6 3.309 0.146 0.566 -0.420 8.683 3.938 0.068
C6 #12 O3 #7 3.390 -0.016 0.256 -0.272 -18.381 3.771 0.068
C6 #12 O4 #9 3.782 -0.068 0.065 -0.133 -12.376 3.771 0.068
O6 #13 C1 #1 3.186 0.302 0.797 -0.495 -19.618 3.936 0.063
O6 #13 N1 #2 4.199 -0.054 0.021 -0.075 -44.408 3.827 0.069
O6 #13 C2 #5 3.213 0.257 0.726 -0.469 19.946 3.936 0.063
O6 #13 C3 #6 3.042 0.347 0.895 -0.548 -30.538 3.771 0.068
O6 #13 O3 #7 2.629 1.438 2.519 -1.081 57.314 3.558 0.076
O6 #13 C4 #8 3.007 0.427 1.017 -0.590 -15.512 3.771 0.068
O6 #13 O5 #11 3.015 0.131 0.579 -0.448 19.710 3.558 0.076
H2 #14 N1 #2 2.692 0.567 0.977 -0.410 11.385 3.667 0.028
H2 #14 O1 #3 2.473 0.701 1.209 -0.508 -10.265 3.368 0.034
H2 #14 O3 #7 2.759 0.103 0.340 -0.238 -9.045 3.325 0.035
H2 #14 C4 #8 3.515 -0.028 0.038 -0.065 2.934 3.599 0.028
H2 #14 O5 #11 3.404 -0.034 0.026 -0.061 -3.858 3.325 0.035
H3 #15 C1 #1 3.199 0.048 0.197 -0.149 0.000 3.793 0.025
H3 #15 O4 #9 2.496 0.542 0.993 -0.452 0.000 3.325 0.035
H3 #15 C5 #10 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H3 #15 H2 #14 2.477 0.056 0.196 -0.140 0.000 2.970 0.022
H30 #16 C1 #1 3.203 -0.026 0.067 -0.093 11.478 3.403 0.031
H30 #16 C2 #5 2.516 0.586 1.028 -0.442 -11.188 3.403 0.031
H30 #16 C4 #8 2.620 0.197 0.479 -0.282 10.447 3.276 0.033
H30 #16 C5 #10 2.987 -0.016 0.105 -0.121 12.244 3.276 0.033
H30 #16 C6 #12 2.703 0.108 0.339 -0.230 13.508 3.276 0.033
H30 #16 O6 #13 1.708 0.757 1.164 -0.407 -51.379 2.469 0.019
H30 #16 H3 #15 2.836 -0.021 0.017 -0.038 0.000 2.792 0.021
H4 #17 C1 #1 3.797 -0.025 0.024 -0.049 0.000 3.793 0.025
H4 #17 C2 #5 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025
H4 #17 O3 #7 2.561 0.381 0.765 -0.383 0.000 3.325 0.035
H4 #17 O5 #11 3.424 -0.034 0.024 -0.058 0.000 3.325 0.035
H4 #17 C6 #12 2.730 0.376 0.713 -0.337 0.000 3.599 0.028
H4 #17 O6 #13 3.142 -0.030 0.072 -0.102 0.000 3.325 0.035
H4 #17 H3 #15 2.674 -0.006 0.080 -0.086 0.000 2.970 0.022
H4 #17 H30 #16 2.725 -0.021 0.029 -0.049 0.000 2.792 0.021
H40 #18 C2 #5 3.611 -0.028 0.015 -0.042 -10.455 3.403 0.031
H40 #18 C3 #6 2.612 0.209 0.496 -0.288 15.653 3.276 0.033
H40 #18 C5 #10 3.255 -0.033 0.036 -0.069 8.441 3.276 0.033
H40 #18 H3 #15 2.291 0.078 0.231 -0.153 0.000 2.792 0.021
H40 #18 H4 #17 2.256 0.105 0.274 -0.169 0.000 2.792 0.021
H5 #19 C1 #1 3.209 0.044 0.190 -0.146 0.000 3.793 0.025
H5 #19 C2 #5 3.801 -0.025 0.024 -0.048 0.000 3.793 0.025
H5 #19 C3 #6 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H5 #19 O4 #9 2.490 0.560 1.019 -0.459 0.000 3.325 0.035
H5 #19 O6 #13 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H5 #19 H4 #17 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H61 #20 C1 #1 3.505 -0.016 0.066 -0.082 0.000 3.793 0.025
H61 #20 C4 #8 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H61 #20 O5 #11 2.585 0.331 0.692 -0.361 0.000 3.325 0.035
H61 #20 H5 #19 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H62 #21 C3 #6 3.812 -0.025 0.013 -0.039 0.000 3.599 0.028
H62 #21 C4 #8 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
H62 #21 O5 #11 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H62 #21 H4 #17 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H62 #21 H5 #19 2.426 0.088 0.248 -0.161 0.000 2.970 0.022
H60 #22 C5 #10 3.276 -0.033 0.033 -0.066 8.387 3.276 0.033
H60 #22 H30 #16 2.449 -0.017 0.049 -0.066 21.263 2.614 0.022
H60 #22 H61 #20 2.173 0.195 0.410 -0.214 0.000 2.792 0.021
H60 #22 H62 #21 2.348 0.044 0.175 -0.130 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
OXALYLHYDROXAMIC ACID 981051411
New Structure Name/Conformational Index: DUXTIZ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=ON N1 #2 NC=O O1 #3 -O- O2 #4 O=CN
H1 #5 HNCO H2 #6 HO C1B #7 C=ON N1B #8 NC=O
O2B #9 O=CN O1B #10 -O- H1B #11 HNCO H2B #12 HO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 N1 #2 10 O1 #3 6 O2 #4 7
H1 #5 28 H2 #6 21 C1B #7 3 N1B #8 10
O2B #9 7 O1B #10 6 H1B #11 28 H2B #12 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
H1 #5 0.000 H2 #6 0.000 C1B #7 0.000 N1B #8 0.000
O2B #9 0.000 O1B #10 0.000 H1B #11 0.000 H2B #12 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.630 N1 #2 -0.395 O1 #3 -0.435 O2 #4 -0.570
H1 #5 0.370 H2 #6 0.400 C1B #7 0.630 N1B #8 -0.395
O2B #9 -0.570 O1B #10 -0.435 H1B #11 0.370 H2B #12 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 97.25526
Bond Stretching 0.66880
Angle Bending 5.16461
Out-of-Plane Bending -0.38309
Stretch-Bend 0.20498
Bond Torsion
Rotatable Bonds 0.66409
Ring Bonds 0.00000
Total Torsion 0.66409
Nonbonded
vdW Repulsion 13.74058
vdW Attraction -6.86812
Net vdW 6.87246
Electrostatic 84.06341
RMS gradient = 6.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #2 3 10 0 1.369 1.369 0.000 0.000 5.829
C1 #1 O2 #4 3 7 0 1.224 1.222 0.002 0.005 12.950
C1 #1 C1B #7 3 3 1 1.533 1.489 0.044 0.564 4.418
N1 #2 O1 #3 10 6 0 1.410 1.410 0.000 0.000 5.982
N1 #2 H1 #5 10 28 0 1.018 1.015 0.003 0.003 6.663
O1 #3 H2 #6 6 21 0 0.981 0.972 0.009 0.044 7.794
C1B #7 N1B #8 3 10 0 1.369 1.369 0.000 0.000 5.829
C1B #7 O2B #9 3 7 0 1.224 1.222 0.002 0.005 12.950
N1B #8 O1B #10 10 6 0 1.410 1.410 0.000 0.000 5.982
N1B #8 H1B #11 10 28 0 1.018 1.015 0.003 0.003 6.663
O1B #10 H2B #12 6 21 0 0.981 0.972 0.009 0.045 7.794
TOTAL BOND STRAIN ENERGY = 0.6688
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 O2 10 3 7 0 125.191 127.152 -1.961 0.077 0.907
N1 C1 #1 C1B 10 3 3 1 113.727 110.421 3.306 0.264 1.129
O2 C1 #1 C1B 7 3 3 1 121.078 117.024 4.054 0.322 0.919
C1 N1 #2 O1 3 10 6 0 117.757 110.133 7.624 1.158 0.960
C1 N1 #2 H1 3 10 28 0 122.390 120.277 2.113 0.055 0.575
O1 N1 #2 H1 6 10 28 0 118.353 113.214 5.139 0.463 0.829
N1 O1 #3 H2 10 6 21 0 103.191 99.688 3.503 0.242 0.923
C1 C1B #7 N1B 3 3 10 1 113.727 110.421 3.306 0.264 1.129
C1 C1B #7 O2B 3 3 7 1 121.077 117.024 4.053 0.322 0.919
N1B C1B #7 O2B 10 3 7 0 125.192 127.152 -1.960 0.077 0.907
C1B N1B #8 O1B 3 10 6 0 117.756 110.133 7.623 1.158 0.960
C1B N1B #8 H1B 3 10 28 0 122.392 120.277 2.115 0.056 0.575
O1B N1B #8 H1B 6 10 28 0 118.357 113.214 5.143 0.463 0.829
N1B O1B #10 H2B 10 6 21 0 103.194 99.688 3.506 0.243 0.923
TOTAL ANGLE STRAIN ENERGY = 5.1646
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 O2 10 3 7 0 125.191 -1.961 0.000 0.000 0.353
O2 C1 #1 N1 7 3 10 0 125.191 -1.961 0.002 -0.009 0.771
N1 C1 #1 C1B 10 3 3 1 113.727 3.306 0.000 0.001 0.300
C1B C1 #1 N1 3 3 10 1 113.727 3.306 0.044 0.110 0.300
O2 C1 #1 C1B 7 3 3 1 121.078 4.054 0.002 0.021 0.866
C1B C1 #1 O2 3 3 7 1 121.078 4.054 0.044 -0.042 -0.093
C1 N1 #2 O1 3 10 6 0 117.757 7.624 0.000 0.002 0.497
O1 N1 #2 C1 6 10 3 0 117.757 7.624 0.000 0.002 0.513
C1 N1 #2 H1 3 10 28 0 122.390 2.113 0.000 0.000 0.137
H1 N1 #2 C1 28 10 3 0 122.390 2.113 0.003 0.001 0.066
O1 N1 #2 H1 6 10 28 0 118.353 5.139 0.000 0.001 0.300
H1 N1 #2 O1 28 10 6 0 118.353 5.139 0.003 0.003 0.100
N1 O1 #3 H2 10 6 21 0 103.191 3.503 0.000 0.001 0.419
H2 O1 #3 N1 21 6 10 0 103.191 3.503 0.009 0.012 0.158
C1 C1B #7 N1B 3 3 10 1 113.727 3.306 0.044 0.110 0.300
N1B C1B #7 C1 10 3 3 1 113.727 3.306 0.000 0.001 0.300
C1 C1B #7 O2B 3 3 7 1 121.077 4.053 0.044 -0.042 -0.093
O2B C1B #7 C1 7 3 3 1 121.077 4.053 0.002 0.020 0.866
N1B C1B #7 O2B 10 3 7 0 125.192 -1.960 0.000 -0.001 0.353
O2B C1B #7 N1B 7 3 10 0 125.192 -1.960 0.002 -0.009 0.771
C1B N1B #8 O1B 3 10 6 0 117.756 7.623 0.000 0.003 0.497
O1B N1B #8 C1B 6 10 3 0 117.756 7.623 0.000 0.001 0.513
C1B N1B #8 H1B 3 10 28 0 122.392 2.115 0.000 0.000 0.137
H1B N1B #8 C1B 28 10 3 0 122.392 2.115 0.003 0.001 0.066
O1B N1B #8 H1B 6 10 28 0 118.357 5.143 0.000 0.001 0.300
H1B N1B #8 O1B 28 10 6 0 118.357 5.143 0.003 0.003 0.100
N1B O1B #10 H2B 10 6 21 0 103.194 3.506 0.000 0.001 0.419
H2B O1B #10 N1B 21 6 10 0 103.194 3.506 0.009 0.013 0.158
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2050
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 O2 C1B #7 10 3 7 3 0.670 0.001 0.130
N1 C1 C1B O2 #4 10 3 3 7 -0.598 0.001 0.130
O2 C1 C1B N1 #2 7 3 3 10 0.639 0.001 0.130
C1 N1 O1 H1 #5 3 10 6 28 -11.965 -0.063 -0.020
C1 N1 H1 O1 #3 3 10 28 6 12.548 -0.069 -0.020
O1 N1 H1 C1 #1 6 10 28 3 -12.032 -0.063 -0.020
C1 C1B N1B O2B #9 3 3 10 7 -0.607 0.001 0.130
C1 C1B O2B N1B #8 3 3 7 10 0.648 0.001 0.130
N1B C1B O2B C1 #1 10 3 7 3 -0.679 0.001 0.130
C1B N1B O1B H1B #11 3 10 6 28 11.951 -0.063 -0.020
C1B N1B H1B O1B #10 3 10 28 6 -12.534 -0.069 -0.020
O1B N1B H1B C1B #7 6 10 28 3 12.019 -0.063 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3831
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 N1 #2 O1 #3 H2 3 10 6 21 0 -1.525 -0.632 0.529 0.000 -1.163
C1 C1B #7 N1B #8 O1B 3 3 10 6 2 173.949 0.067 0.000 6.000 0.000
C1 C1B #7 N1B #8 H1B 3 3 10 28 2 8.144 0.120 0.000 6.000 0.000
N1 C1 #1 C1B #7 N1B 10 3 3 10 1 -179.995 0.000 0.000 0.600 0.000
N1 C1 #1 C1B #7 O2B 10 3 3 7 1 -0.703 0.000 0.000 0.600 0.000
O1 N1 #2 C1 #1 O2 6 10 3 7 0 5.325 0.736 1.107 8.631 -0.452
O1 N1 #2 C1 #1 C1B 6 10 3 3 2 -173.943 0.067 0.000 6.000 0.000
O2 C1 #1 N1 #2 H1 7 3 10 28 0 171.114 0.103 1.435 4.975 -0.454
O2 C1 #1 C1B #7 N1B 7 3 3 10 1 0.703 0.000 0.000 0.600 0.000
O2 C1 #1 C1B #7 O2B 7 3 3 7 1 179.995 0.000 -0.260 1.084 0.193
H1 N1 #2 C1 #1 C1B 28 10 3 3 2 -8.155 0.121 0.000 6.000 0.000
H1 N1 #2 O1 #3 H2 28 10 6 21 0 -167.900 -0.062 1.200 0.500 -1.000
C1B N1B #8 O1B #10 H2B 3 10 6 21 0 1.509 -0.632 0.529 0.000 -1.163
O2B C1B #7 N1B #8 O1B 7 3 10 6 0 -5.309 0.735 1.107 8.631 -0.452
O2B C1B #7 N1B #8 H1B 7 3 10 28 0 -171.114 0.103 1.435 4.975 -0.454
H1B N1B #8 O1B #10 H2B 28 10 6 21 0 167.899 -0.062 1.200 0.500 -1.000
TOTAL TORSION STRAIN ENERGY = 0.6641
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
91.600 6.872 13.741 -6.868 84.063 0.664
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #4 O1 #3 2.745 0.704 1.477 -0.773 22.122 3.526 0.076
H2 #6 C1 #1 2.286 1.288 1.986 -0.698 26.863 3.299 0.033
H2 #6 O2 #4 2.184 -0.002 0.077 -0.079 -33.895 2.443 0.019
C1B #7 O1 #3 3.741 -0.067 0.082 -0.148 -18.025 3.799 0.067
C1B #7 H1 #5 2.594 0.259 0.571 -0.312 21.960 3.299 0.033
N1B #8 N1 #2 3.637 -0.055 0.168 -0.224 10.513 3.890 0.072
N1B #8 O2 #4 2.724 1.461 2.505 -1.045 20.191 3.717 0.070
O2B #9 N1 #2 2.724 1.461 2.506 -1.045 20.191 3.717 0.070
O2B #9 O2 #4 3.496 -0.076 0.075 -0.152 22.820 3.493 0.076
O2B #9 H1 #5 2.401 -0.019 0.024 -0.043 -28.577 2.443 0.019
O1B #10 C1 #1 3.741 -0.067 0.082 -0.148 -18.025 3.799 0.067
O1B #10 O2B #9 2.745 0.704 1.477 -0.773 22.122 3.526 0.076
H1B #11 C1 #1 2.594 0.259 0.571 -0.312 21.959 3.299 0.033
H1B #11 O2 #4 2.401 -0.019 0.024 -0.043 -28.576 2.443 0.019
H2B #12 C1B #7 2.286 1.288 1.986 -0.698 26.863 3.299 0.033
H2B #12 O2B #9 2.184 -0.002 0.077 -0.079 -33.896 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(2S*)-3-ACETYL-5-((R*)-METHYLSULFINYL)-2-PHENYL-2,3-DIHYDRO 981051411
New Structure Name/Conformational Index: DUXWUO
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C2 #2 CR N3 #3 NC=O N4 #4 N=C
C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON
C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S
C17 #17 CR H2 #18 HC H7 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC H11 #23 HC H131 #24 HC
H132 #25 HC H133 #26 HC H171 #27 HC H172 #28 HC
H173 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C2 #2 1 N3 #3 10 N4 #4 9
C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3
C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7
C17 #17 1 H2 #18 5 H7 #19 5 H8 #20 5
H9 #21 5 H10 #22 5 H11 #23 5 H131 #24 5
H132 #25 5 H133 #26 5 H171 #27 5 H172 #28 5
H173 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000
C17 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H131 #24 0.000
H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000
H173 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 C2 #2 0.674 N3 #3 -0.298 N4 #4 -0.512
C5 #5 0.687 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150
C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569
C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500
C17 #17 0.194 H2 #18 0.000 H7 #19 0.150 H8 #20 0.150
H9 #21 0.150 H10 #22 0.150 H11 #23 0.150 H131 #24 0.000
H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000
H173 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 54.56842
Bond Stretching 2.82306
Angle Bending 7.86686
Out-of-Plane Bending 0.01418
Stretch-Bend -0.44339
Bond Torsion
Rotatable Bonds 2.74848
Ring Bonds 1.33737
Total Torsion 4.08584
Nonbonded
vdW Repulsion 50.34735
vdW Attraction -29.37142
Net vdW 20.97594
Electrostatic 19.24594
RMS gradient = 2.47E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 15 1 0 1.822 1.805 0.017 0.055 2.893
S1 #1 C5 #5 15 3 0 1.737 1.748 -0.011 0.029 3.536
C2 #2 N3 #3 1 10 0 1.461 1.436 0.025 0.201 4.664
C2 #2 C6 #6 1 37 0 1.518 1.486 0.032 0.351 4.957
C2 #2 H2 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
N3 #3 N4 #4 10 9 0 1.383 1.347 0.036 0.396 4.480
N3 #3 C12 #12 10 3 0 1.385 1.369 0.016 0.103 5.829
N4 #4 C5 #5 9 3 0 1.296 1.290 0.006 0.025 10.077
C5 #5 S15 #15 3 17 0 1.791 1.808 -0.017 0.064 2.888
C6 #6 C7 #7 37 37 0 1.405 1.374 0.031 0.366 5.573
C6 #6 C11 #11 37 37 0 1.407 1.374 0.033 0.404 5.573
C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.192 5.573
C7 #7 H7 #19 37 5 0 1.088 1.084 0.004 0.007 5.306
C8 #8 C9 #9 37 37 0 1.393 1.374 0.019 0.136 5.573
C8 #8 H8 #20 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #9 C10 #10 37 37 0 1.393 1.374 0.019 0.134 5.573
C9 #9 H9 #21 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #10 C11 #11 37 37 0 1.396 1.374 0.022 0.189 5.573
C10 #10 H10 #22 37 5 0 1.087 1.084 0.003 0.003 5.306
C11 #11 H11 #23 37 5 0 1.088 1.084 0.004 0.006 5.306
C12 #12 C13 #13 3 1 0 1.508 1.492 0.016 0.071 4.190
C12 #12 O14 #14 3 7 0 1.230 1.222 0.008 0.065 12.950
C13 #13 H131 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #13 H132 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C13 #13 H133 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
S15 #15 O16 #16 17 7 0 1.502 1.500 0.002 0.003 8.770
S15 #15 C17 #17 17 1 0 1.806 1.813 -0.007 0.011 2.841
C17 #17 H171 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H172 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H173 #29 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.8231
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 15 3 0 88.922 97.326 -8.404 2.172 1.325
S1 C2 #2 N3 15 1 10 0 104.766 110.502 -5.736 0.871 1.161
S1 C2 #2 C6 15 1 37 0 111.043 110.959 0.084 0.000 1.051
S1 C2 #2 H2 15 1 5 0 108.958 109.609 -0.651 0.005 0.576
N3 C2 #2 C6 10 1 37 0 113.408 110.423 2.985 0.212 1.107
N3 C2 #2 H2 10 1 5 0 107.826 107.646 0.180 0.001 0.740
C6 C2 #2 H2 37 1 5 0 110.585 109.491 1.094 0.016 0.627
C2 N3 #3 N4 1 10 9 0 117.041 117.005 0.036 0.000 1.132
C2 N3 #3 C12 1 10 3 0 121.029 119.600 1.429 0.036 0.821
N4 N3 #3 C12 9 10 3 0 121.540 116.443 5.097 0.645 1.174
N3 N4 #4 C5 10 9 3 0 109.984 109.548 0.436 0.006 1.365
S1 C5 #5 N4 15 3 9 0 118.544 119.679 -1.135 0.030 1.036
S1 C5 #5 S15 15 3 17 0 116.568 110.607 5.961 0.889 1.191
N4 C5 #5 S15 9 3 17 0 124.824 117.902 6.922 1.035 1.035
C2 C6 #6 C7 1 37 37 0 119.616 120.419 -0.803 0.011 0.803
C2 C6 #6 C11 1 37 37 0 122.028 120.419 1.609 0.045 0.803
C7 C6 #6 C11 37 37 37 0 118.349 119.977 -1.628 0.039 0.669
C6 C7 #7 C8 37 37 37 0 120.766 119.977 0.789 0.009 0.669
C6 C7 #7 H7 37 37 5 0 120.503 120.571 -0.068 0.000 0.563
C8 C7 #7 H7 37 37 5 0 118.730 120.571 -1.841 0.042 0.563
C7 C8 #8 C9 37 37 37 0 120.105 119.977 0.128 0.000 0.669
C7 C8 #8 H8 37 37 5 0 119.958 120.571 -0.613 0.005 0.563
C9 C8 #8 H8 37 37 5 0 119.938 120.571 -0.633 0.005 0.563
C8 C9 #9 C10 37 37 37 0 119.937 119.977 -0.040 0.000 0.669
C8 C9 #9 H9 37 37 5 0 120.027 120.571 -0.544 0.004 0.563
C10 C9 #9 H9 37 37 5 0 120.037 120.571 -0.534 0.004 0.563
C9 C10 #10 C11 37 37 37 0 120.093 119.977 0.116 0.000 0.669
C9 C10 #10 H10 37 37 5 0 119.940 120.571 -0.631 0.005 0.563
C11 C10 #10 H10 37 37 5 0 119.966 120.571 -0.605 0.005 0.563
C6 C11 #11 C10 37 37 37 0 120.750 119.977 0.773 0.009 0.669
C6 C11 #11 H11 37 37 5 0 120.651 120.571 0.080 0.000 0.563
C10 C11 #11 H11 37 37 5 0 118.599 120.571 -1.972 0.049 0.563
N3 C12 #12 C13 10 3 1 0 115.550 112.735 2.815 0.168 0.984
N3 C12 #12 O14 10 3 7 0 123.147 127.152 -4.005 0.328 0.907
C13 C12 #12 O14 1 3 7 0 121.293 124.410 -3.117 0.204 0.938
C12 C13 #13 H131 3 1 5 0 109.955 108.385 1.570 0.035 0.650
C12 C13 #13 H132 3 1 5 0 110.340 108.385 1.955 0.054 0.650
C12 C13 #13 H133 3 1 5 0 109.362 108.385 0.977 0.014 0.650
H131 C13 #13 H132 5 1 5 0 110.265 108.836 1.429 0.023 0.516
H131 C13 #13 H133 5 1 5 0 108.722 108.836 -0.114 0.000 0.516
H132 C13 #13 H133 5 1 5 0 108.155 108.836 -0.681 0.005 0.516
C5 S15 #15 O16 3 17 7 0 106.285 103.431 2.854 0.265 1.513
C5 S15 #15 C17 3 17 1 0 96.729 92.852 3.877 0.458 1.430
O16 S15 #15 C17 7 17 1 0 107.510 107.104 0.406 0.005 1.408
S15 C17 #17 H171 17 1 5 0 108.354 107.944 0.410 0.002 0.634
S15 C17 #17 H172 17 1 5 0 109.910 107.944 1.966 0.053 0.634
S15 C17 #17 H173 17 1 5 0 110.296 107.944 2.352 0.076 0.634
H171 C17 #17 H172 5 1 5 0 108.819 108.836 -0.017 0.000 0.516
H171 C17 #17 H173 5 1 5 0 108.971 108.836 0.135 0.000 0.516
H172 C17 #17 H173 5 1 5 0 110.442 108.836 1.606 0.029 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8669
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 15 3 0 88.922 -8.404 0.017 -0.105 0.300
C5 S1 #1 C2 3 15 1 0 88.922 -8.404 -0.011 0.067 0.300
S1 C2 #2 N3 15 1 10 0 104.766 -5.736 0.017 -0.119 0.500
N3 C2 #2 S1 10 1 15 0 104.766 -5.736 0.025 -0.109 0.300
S1 C2 #2 C6 15 1 37 0 111.043 0.084 0.017 0.002 0.500
C6 C2 #2 S1 37 1 15 0 111.043 0.084 0.032 0.002 0.300
S1 C2 #2 H2 15 1 5 0 108.958 -0.651 0.017 -0.007 0.255
H2 C2 #2 S1 5 1 15 0 108.958 -0.651 0.003 0.000 0.018
N3 C2 #2 C6 10 1 37 0 113.408 2.985 0.025 0.056 0.300
C6 C2 #2 N3 37 1 10 0 113.408 2.985 0.032 0.073 0.300
N3 C2 #2 H2 10 1 5 0 107.826 0.180 0.025 0.003 0.261
H2 C2 #2 N3 5 1 10 0 107.826 0.180 0.003 0.000 0.043
C6 C2 #2 H2 37 1 5 0 110.585 1.094 0.032 0.026 0.287
H2 C2 #2 C6 5 1 37 0 110.585 1.094 0.003 0.001 0.074
C2 N3 #3 N4 1 10 9 0 117.041 0.036 0.025 0.001 0.300
N4 N3 #3 C2 9 10 1 0 117.041 0.036 0.036 0.001 0.300
C2 N3 #3 C12 1 10 3 0 121.029 1.429 0.025 -0.002 -0.021
C12 N3 #3 C2 3 10 1 0 121.029 1.429 0.016 0.019 0.340
N4 N3 #3 C12 9 10 3 0 121.540 5.097 0.036 0.140 0.300
C12 N3 #3 N4 3 10 9 0 121.540 5.097 0.016 0.061 0.300
N3 N4 #4 C5 10 9 3 0 109.984 0.436 0.036 0.012 0.300
C5 N4 #4 N3 3 9 10 0 109.984 0.436 0.006 0.002 0.300
S1 C5 #5 N4 15 3 9 0 118.544 -1.135 -0.011 0.015 0.500
N4 C5 #5 S1 9 3 15 0 118.544 -1.135 0.006 -0.005 0.300
S1 C5 #5 S15 15 3 17 0 116.568 5.961 -0.011 -0.080 0.500
S15 C5 #5 S1 17 3 15 0 116.568 5.961 -0.017 -0.129 0.500
N4 C5 #5 S15 9 3 17 0 124.824 6.922 0.006 0.031 0.300
S15 C5 #5 N4 17 3 9 0 124.824 6.922 -0.017 -0.149 0.500
C2 C6 #6 C7 1 37 37 0 119.616 -0.803 0.032 -0.032 0.485
C7 C6 #6 C2 37 37 1 0 119.616 -0.803 0.031 -0.020 0.311
C2 C6 #6 C11 1 37 37 0 122.028 1.609 0.032 0.064 0.485
C11 C6 #6 C2 37 37 1 0 122.028 1.609 0.033 0.041 0.311
C7 C6 #6 C11 37 37 37 0 118.349 -1.628 0.031 0.052 -0.411
C11 C6 #6 C7 37 37 37 0 118.349 -1.628 0.033 0.055 -0.411
C6 C7 #7 C8 37 37 37 0 120.766 0.789 0.031 -0.025 -0.411
C8 C7 #7 C6 37 37 37 0 120.766 0.789 0.022 -0.018 -0.411
C6 C7 #7 H7 37 37 5 0 120.503 -0.068 0.031 -0.001 0.250
H7 C7 #7 C6 5 37 37 0 120.503 -0.068 0.004 0.000 0.279
C8 C7 #7 H7 37 37 5 0 118.730 -1.841 0.022 -0.026 0.250
H7 C7 #7 C8 5 37 37 0 118.730 -1.841 0.004 -0.006 0.279
C7 C8 #8 C9 37 37 37 0 120.105 0.128 0.022 -0.003 -0.411
C9 C8 #8 C7 37 37 37 0 120.105 0.128 0.019 -0.002 -0.411
C7 C8 #8 H8 37 37 5 0 119.958 -0.613 0.022 -0.009 0.250
H8 C8 #8 C7 5 37 37 0 119.958 -0.613 0.003 -0.001 0.279
C9 C8 #8 H8 37 37 5 0 119.938 -0.633 0.019 -0.007 0.250
H8 C8 #8 C9 5 37 37 0 119.938 -0.633 0.003 -0.001 0.279
C8 C9 #9 C10 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411
C10 C9 #9 C8 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411
C8 C9 #9 H9 37 37 5 0 120.027 -0.544 0.019 -0.006 0.250
H9 C9 #9 C8 5 37 37 0 120.027 -0.544 0.003 -0.001 0.279
C10 C9 #9 H9 37 37 5 0 120.037 -0.534 0.019 -0.006 0.250
H9 C9 #9 C10 5 37 37 0 120.037 -0.534 0.003 -0.001 0.279
C9 C10 #10 C11 37 37 37 0 120.093 0.116 0.019 -0.002 -0.411
C11 C10 #10 C9 37 37 37 0 120.093 0.116 0.022 -0.003 -0.411
C9 C10 #10 H10 37 37 5 0 119.940 -0.631 0.019 -0.007 0.250
H10 C10 #10 C9 5 37 37 0 119.940 -0.631 0.003 -0.001 0.279
C11 C10 #10 H10 37 37 5 0 119.966 -0.605 0.022 -0.008 0.250
H10 C10 #10 C11 5 37 37 0 119.966 -0.605 0.003 -0.001 0.279
C6 C11 #11 C10 37 37 37 0 120.750 0.773 0.033 -0.026 -0.411
C10 C11 #11 C6 37 37 37 0 120.750 0.773 0.022 -0.018 -0.411
C6 C11 #11 H11 37 37 5 0 120.651 0.080 0.033 0.002 0.250
H11 C11 #11 C6 5 37 37 0 120.651 0.080 0.004 0.000 0.279
C10 C11 #11 H11 37 37 5 0 118.599 -1.972 0.022 -0.027 0.250
H11 C11 #11 C10 5 37 37 0 118.599 -1.972 0.004 -0.005 0.279
N3 C12 #12 C13 10 3 1 0 115.550 2.815 0.016 0.082 0.732
C13 C12 #12 N3 1 3 10 0 115.550 2.815 0.016 0.025 0.223
N3 C12 #12 O14 10 3 7 0 123.147 -4.005 0.016 -0.057 0.353
O14 C12 #12 N3 7 3 10 0 123.147 -4.005 0.008 -0.065 0.771
C13 C12 #12 O14 1 3 7 0 121.293 -3.117 0.016 -0.019 0.154
O14 C12 #12 C13 7 3 1 0 121.293 -3.117 0.008 -0.057 0.856
C12 C13 #13 H131 3 1 5 0 109.955 1.570 0.016 0.010 0.157
H131 C13 #13 C12 5 1 3 0 109.955 1.570 0.000 0.000 0.115
C12 C13 #13 H132 3 1 5 0 110.340 1.955 0.016 0.012 0.157
H132 C13 #13 C12 5 1 3 0 110.340 1.955 0.001 0.000 0.115
C12 C13 #13 H133 3 1 5 0 109.362 0.977 0.016 0.006 0.157
H133 C13 #13 C12 5 1 3 0 109.362 0.977 0.001 0.000 0.115
H131 C13 #13 H132 5 1 5 0 110.265 1.429 0.000 0.000 0.115
H132 C13 #13 H131 5 1 5 0 110.265 1.429 0.001 0.000 0.115
H131 C13 #13 H133 5 1 5 0 108.722 -0.114 0.000 0.000 0.115
H133 C13 #13 H131 5 1 5 0 108.722 -0.114 0.001 0.000 0.115
H132 C13 #13 H133 5 1 5 0 108.155 -0.681 0.001 0.000 0.115
H133 C13 #13 H132 5 1 5 0 108.155 -0.681 0.001 0.000 0.115
C5 S15 #15 O16 3 17 7 0 106.285 2.854 -0.017 -0.037 0.300
O16 S15 #15 C5 7 17 3 0 106.285 2.854 0.002 0.005 0.300
C5 S15 #15 C17 3 17 1 0 96.729 3.877 -0.017 -0.050 0.300
C17 S15 #15 C5 1 17 3 0 96.729 3.877 -0.007 -0.022 0.300
O16 S15 #15 C17 7 17 1 0 107.510 0.406 0.002 0.001 0.300
C17 S15 #15 O16 1 17 7 0 107.510 0.406 -0.007 -0.002 0.300
S15 C17 #17 H171 17 1 5 0 108.354 0.410 -0.007 -0.003 0.350
H171 C17 #17 S15 5 1 17 0 108.354 0.410 0.000 0.000 0.050
S15 C17 #17 H172 17 1 5 0 109.910 1.966 -0.007 -0.013 0.350
H172 C17 #17 S15 5 1 17 0 109.910 1.966 0.000 0.000 0.050
S15 C17 #17 H173 17 1 5 0 110.296 2.352 -0.007 -0.015 0.350
H173 C17 #17 S15 5 1 17 0 110.296 2.352 0.000 0.000 0.050
H171 C17 #17 H172 5 1 5 0 108.819 -0.017 0.000 0.000 0.115
H172 C17 #17 H171 5 1 5 0 108.819 -0.017 0.000 0.000 0.115
H171 C17 #17 H173 5 1 5 0 108.971 0.135 0.000 0.000 0.115
H173 C17 #17 H171 5 1 5 0 108.971 0.135 0.000 0.000 0.115
H172 C17 #17 H173 5 1 5 0 110.442 1.606 0.000 0.000 0.115
H173 C17 #17 H172 5 1 5 0 110.442 1.606 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4434
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N3 N4 C12 #12 1 10 9 3 -6.046 -0.016 -0.020
C2 N3 C12 N4 #4 1 10 3 9 6.285 -0.017 -0.020
N4 N3 C12 C2 #2 9 10 3 1 -6.319 -0.018 -0.020
S1 C5 N4 S15 #15 15 3 9 17 2.470 0.017 0.130
S1 C5 S15 N4 #4 15 3 17 9 -2.426 0.017 0.130
N4 C5 S15 S1 #1 9 3 17 15 2.643 0.020 0.130
C2 C6 C7 C11 #11 1 37 37 37 -0.815 0.001 0.040
C2 C6 C11 C7 #7 1 37 37 37 0.836 0.001 0.040
C7 C6 C11 C2 #2 37 37 37 1 -0.805 0.001 0.040
C6 C7 C8 H7 #19 37 37 37 5 -0.352 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.351 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 -0.345 0.000 0.015
C7 C8 C9 H8 #20 37 37 37 5 -0.080 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 0.080 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 -0.080 0.000 0.015
C8 C9 C10 H9 #21 37 37 37 5 0.000 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 0.000 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 0.000 0.000 0.015
C9 C10 C11 H10 #22 37 37 37 5 0.085 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 -0.085 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 0.085 0.000 0.015
C6 C11 C10 H11 #23 37 37 37 5 -0.119 0.000 0.015
C6 C11 H11 C10 #10 37 37 5 37 0.118 0.000 0.015
C10 C11 H11 C6 #6 37 37 5 37 -0.116 0.000 0.015
N3 C12 C13 O14 #14 10 3 1 7 -0.988 0.003 0.129
N3 C12 O14 C13 #13 10 3 7 1 1.065 0.003 0.129
C13 C12 O14 N3 #3 1 3 7 10 -1.044 0.003 0.129
C5 S15 O16 C17 #17 3 17 7 1 68.476 0.000 0.000
C5 S15 C17 O16 #16 3 17 1 7 -64.045 0.000 0.000
O16 S15 C17 C5 #5 7 17 1 3 69.444 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0142
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 N4 15 1 10 9 5 -8.240 0.000 0.000 0.000 0.000
S1 C2 #2 N3 #3 C12 15 1 10 3 0 164.700 0.152 0.000 0.000 1.000
S1 C2 #2 C6 #6 C7 15 1 37 37 0 -106.776 0.177 0.000 0.000 0.200
S1 C2 #2 C6 #6 C11 15 1 37 37 0 72.263 0.020 0.000 0.000 0.200
S1 C5 #5 N4 #4 N3 15 3 9 10 0 2.781 0.038 0.000 16.000 0.000
S1 C5 #5 S15 #15 O16 15 3 17 7 0 -52.807 0.903 0.000 1.423 0.000
S1 C5 #5 S15 #15 C17 15 3 17 1 0 -163.299 0.118 0.000 1.423 0.000
C2 S1 #1 C5 #5 N4 1 15 3 9 5 -6.527 0.018 0.000 1.423 0.000
C2 S1 #1 C5 #5 S15 1 15 3 17 0 176.234 0.006 0.000 1.423 0.000
C2 N3 #3 N4 #4 C5 1 10 9 3 5 4.066 0.030 0.000 6.000 0.000
C2 N3 #3 C12 #12 C13 1 10 3 1 0 179.726 0.000 0.647 6.159 0.507
C2 N3 #3 C12 #12 O14 1 10 3 7 0 -1.454 -0.462 -0.319 6.294 -0.147
C2 C6 #6 C7 #7 C8 1 37 37 37 0 179.366 0.001 0.000 7.000 0.000
C2 C6 #6 C7 #7 H7 1 37 37 5 0 -1.042 0.002 0.000 7.000 0.000
C2 C6 #6 C11 #11 C10 1 37 37 37 0 -179.277 0.001 0.000 7.000 0.000
C2 C6 #6 C11 #11 H11 1 37 37 5 0 0.585 0.001 0.000 7.000 0.000
N3 C2 #2 S1 #1 C5 10 1 15 3 5 7.503 0.323 0.000 0.000 0.336
N3 C2 #2 C6 #6 C7 10 1 37 37 0 135.571 0.169 0.000 0.000 0.200
N3 C2 #2 C6 #6 C11 10 1 37 37 0 -45.390 0.028 0.000 0.000 0.200
N3 N4 #4 C5 #5 S15 10 9 3 17 0 179.771 0.000 0.000 16.000 0.000
N3 C12 #12 C13 #13 H131 10 3 1 5 0 67.635 0.312 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H132 10 3 1 5 0 -54.207 0.131 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H133 10 3 1 5 0 -173.055 0.011 -0.412 0.693 0.087
N4 N3 #3 C2 #2 C6 9 10 1 37 0 113.007 0.290 0.000 0.000 0.300
N4 N3 #3 C2 #2 H2 9 10 1 5 0 -124.196 0.296 0.000 0.000 0.300
N4 N3 #3 C12 #12 C13 9 10 3 1 0 -7.654 0.106 0.000 6.000 0.000
N4 N3 #3 C12 #12 O14 9 10 3 7 0 171.166 0.142 0.000 6.000 0.000
N4 C5 #5 S15 #15 O16 9 3 17 7 0 130.149 0.831 0.000 1.423 0.000
N4 C5 #5 S15 #15 C17 9 3 17 1 0 19.656 0.161 0.000 1.423 0.000
C5 S1 #1 C2 #2 C6 3 15 1 37 0 -115.290 0.394 0.000 0.000 0.400
C5 S1 #1 C2 #2 H2 3 15 1 5 0 122.672 0.398 0.000 0.000 0.400
C5 N4 #4 N3 #3 C12 3 9 10 3 0 -168.836 0.225 0.000 6.000 0.000
C5 S15 #15 C17 #17 H171 3 17 1 5 0 174.910 0.006 0.000 0.000 0.350
C5 S15 #15 C17 #17 H172 3 17 1 5 0 -66.297 0.009 0.000 0.000 0.350
C5 S15 #15 C17 #17 H173 3 17 1 5 0 55.708 0.004 0.000 0.000 0.350
C6 C2 #2 N3 #3 C12 37 1 10 3 0 -74.052 0.129 0.000 0.000 1.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.196 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.711 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C9 37 37 37 37 0 0.065 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 H10 37 37 37 5 0 179.967 0.000 0.000 7.000 0.000
C7 C6 #6 C2 #2 H2 37 37 1 5 0 14.311 0.313 0.000 -0.420 0.391
C7 C6 #6 C11 #11 C10 37 37 37 37 0 -0.226 0.000 0.000 7.000 0.000
C7 C6 #6 C11 #11 H11 37 37 37 5 0 179.636 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.028 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.987 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 C11 37 37 37 37 0 0.292 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 0.037 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 -179.865 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.795 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 -179.800 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.879 0.000 0.000 7.000 0.000
C11 C6 #6 C2 #2 H2 37 37 1 5 0 -166.651 0.023 0.000 -0.420 0.391
C11 C6 #6 C7 #7 H7 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.948 0.000 0.000 7.000 0.000
C12 N3 #3 C2 #2 H2 3 10 1 5 0 48.744 -0.969 -2.099 1.363 0.021
O14 C12 #12 C13 #13 H131 7 3 1 5 0 -111.209 -0.721 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H132 7 3 1 5 0 126.950 -0.469 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H133 7 3 1 5 0 8.102 0.922 0.659 -1.407 0.308
O16 S15 #15 C17 #17 H171 7 17 1 5 0 65.441 0.004 0.000 0.000 0.212
O16 S15 #15 C17 #17 H172 7 17 1 5 0 -175.766 0.003 0.000 0.000 0.212
O16 S15 #15 C17 #17 H173 7 17 1 5 0 -53.761 0.006 0.000 0.000 0.212
H7 C7 #7 C8 #8 H8 5 37 37 5 0 0.112 0.000 0.000 7.000 0.000
H8 C8 #8 C9 #9 H9 5 37 37 5 0 0.105 0.000 0.000 7.000 0.000
H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.150 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 0.102 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.0858
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
42.970 20.976 50.347 -29.371 19.246 2.748
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #6 N4 #4 3.472 0.056 0.397 -0.342 5.195 4.015 0.066
C6 #6 C5 #5 3.546 0.052 0.394 -0.341 -6.827 4.095 0.067
C7 #7 S1 #1 3.715 0.100 0.779 -0.678 3.681 4.286 0.134
C7 #7 N3 #3 3.665 -0.023 0.240 -0.263 2.998 4.055 0.068
C8 #8 S1 #1 4.879 -0.089 0.025 -0.114 3.749 4.286 0.134
C8 #8 C2 #2 3.819 -0.052 0.151 -0.203 -6.504 4.075 0.067
C9 #9 C2 #2 4.332 -0.059 0.030 -0.089 -7.657 4.075 0.067
C9 #9 C6 #6 2.814 3.707 5.481 -1.774 1.872 4.193 0.068
C10 #10 S1 #1 4.648 -0.110 0.047 -0.157 3.934 4.286 0.134
C10 #10 C2 #2 3.840 -0.055 0.141 -0.196 -6.469 4.075 0.067
C10 #10 N3 #3 4.356 -0.058 0.027 -0.085 3.370 4.055 0.068
C10 #10 C7 #7 2.788 4.053 5.933 -1.880 1.974 4.193 0.068
C11 #11 S1 #1 3.405 0.893 2.082 -1.190 4.011 4.286 0.134
C11 #11 N3 #3 3.011 1.202 2.134 -0.932 3.638 4.055 0.068
C11 #11 N4 #4 3.658 -0.031 0.213 -0.244 6.878 4.015 0.066
C11 #11 C5 #5 3.772 -0.041 0.188 -0.229 -8.954 4.095 0.067
C11 #11 C8 #8 2.788 4.058 5.940 -1.882 1.975 4.193 0.068
C12 #12 S1 #1 3.938 -0.103 0.290 -0.393 -13.183 4.198 0.129
C12 #12 C5 #5 3.493 0.025 0.345 -0.319 27.477 3.984 0.068
C12 #12 C6 #6 3.187 0.619 1.298 -0.680 -6.281 4.095 0.067
C12 #12 C7 #7 4.097 -0.067 0.067 -0.133 -6.835 4.095 0.067
C12 #12 C11 #11 3.691 -0.019 0.244 -0.263 -7.576 4.095 0.067
C13 #13 S1 #1 4.988 -0.068 0.013 -0.080 -1.492 4.180 0.128
C13 #13 C2 #2 3.821 -0.066 0.099 -0.165 2.644 3.938 0.068
C13 #13 N4 #4 2.770 1.896 3.094 -1.198 -2.758 3.867 0.069
C13 #13 C5 #5 4.052 -0.066 0.051 -0.117 3.393 3.961 0.068
C13 #13 C6 #6 4.530 -0.050 0.017 -0.066 -0.635 4.075 0.067
O14 #14 S1 #1 4.535 -0.080 0.025 -0.105 15.317 4.040 0.113
O14 #14 C2 #2 2.820 0.990 1.829 -0.839 -33.322 3.747 0.067
O14 #14 N4 #4 3.548 -0.069 0.105 -0.174 20.202 3.655 0.072
O14 #14 C6 #6 3.248 0.179 0.590 -0.411 8.237 3.916 0.061
O14 #14 C7 #7 3.745 -0.056 0.107 -0.163 7.482 3.916 0.061
O14 #14 C11 #11 3.971 -0.060 0.051 -0.111 7.061 3.916 0.061
S15 #15 C2 #2 4.240 -0.126 0.088 -0.214 8.232 4.111 0.131
S15 #15 N3 #3 3.933 -0.125 0.221 -0.346 -3.924 4.092 0.133
O16 #16 S1 #1 3.274 0.531 1.412 -0.882 13.898 4.040 0.113
O16 #16 N4 #4 3.729 -0.070 0.055 -0.126 16.873 3.655 0.072
C17 #17 S1 #1 4.324 -0.122 0.083 -0.205 -4.088 4.180 0.128
C17 #17 N3 #3 4.239 -0.058 0.025 -0.083 -4.466 3.914 0.070
C17 #17 N4 #4 2.877 1.200 2.140 -0.941 -8.431 3.867 0.069
H2 #18 N4 #4 3.152 -0.010 0.111 -0.121 0.000 3.489 0.031
H2 #18 C5 #5 3.262 -0.006 0.105 -0.111 0.000 3.633 0.027
H2 #18 C7 #7 2.620 0.999 1.534 -0.534 0.000 3.793 0.025
H2 #18 C8 #8 4.011 -0.022 0.012 -0.034 0.000 3.793 0.025
H2 #18 C11 #11 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H2 #18 C12 #12 2.677 0.536 0.932 -0.396 0.000 3.633 0.027
H2 #18 O14 #14 2.656 0.173 0.458 -0.285 0.000 3.280 0.036
H7 #19 S1 #1 3.894 -0.044 0.050 -0.094 -4.685 3.929 0.044
H7 #19 C2 #2 2.735 0.366 0.699 -0.332 9.036 3.599 0.028
H7 #19 C9 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H7 #19 C10 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #19 C11 #11 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H7 #19 H2 #18 2.378 0.126 0.309 -0.183 0.000 2.970 0.022
H8 #20 C6 #6 3.418 -0.007 0.090 -0.097 -1.546 3.793 0.025
H8 #20 C10 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #20 C11 #11 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H8 #20 H7 #19 2.462 0.064 0.210 -0.146 2.230 2.970 0.022
H9 #21 C6 #6 3.901 -0.024 0.017 -0.041 -1.809 3.793 0.025
H9 #21 C7 #7 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #21 C11 #11 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025
H9 #21 H8 #20 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H10 #22 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025
H10 #22 C7 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H10 #22 C8 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H10 #22 H9 #21 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H11 #23 S1 #1 3.347 0.065 0.318 -0.253 -5.441 3.929 0.044
H11 #23 C2 #2 2.789 0.277 0.570 -0.293 8.864 3.599 0.028
H11 #23 N3 #3 2.807 0.228 0.508 -0.279 -5.198 3.563 0.030
H11 #23 N4 #4 3.070 0.009 0.152 -0.143 -8.174 3.489 0.031
H11 #23 C5 #5 3.228 0.001 0.119 -0.119 10.440 3.633 0.027
H11 #23 C7 #7 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025
H11 #23 C8 #8 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H11 #23 C9 #9 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H11 #23 C12 #12 3.596 -0.027 0.031 -0.059 7.774 3.633 0.027
H11 #23 H10 #22 2.460 0.065 0.212 -0.147 2.233 2.970 0.022
H131 #24 N3 #3 2.789 0.252 0.543 -0.291 0.000 3.563 0.030
H131 #24 N4 #4 2.776 0.204 0.479 -0.275 0.000 3.489 0.031
H131 #24 O14 #14 3.048 -0.026 0.091 -0.117 0.000 3.280 0.036
H132 #25 N3 #3 2.700 0.404 0.762 -0.358 0.000 3.563 0.030
H132 #25 N4 #4 2.698 0.317 0.647 -0.330 0.000 3.489 0.031
H132 #25 O14 #14 3.137 -0.033 0.064 -0.097 0.000 3.280 0.036
H133 #26 N3 #3 3.358 -0.025 0.063 -0.088 0.000 3.563 0.030
H133 #26 O14 #14 2.514 0.420 0.825 -0.406 0.000 3.280 0.036
H171 #27 C5 #5 3.672 -0.027 0.024 -0.051 0.000 3.633 0.027
H171 #27 O16 #16 2.943 -0.007 0.140 -0.147 0.000 3.280 0.036
H172 #28 N4 #4 2.729 0.267 0.574 -0.307 0.000 3.489 0.031
H172 #28 C5 #5 2.907 0.163 0.396 -0.233 0.000 3.633 0.027
H172 #28 O16 #16 3.600 -0.028 0.011 -0.039 0.000 3.280 0.036
H173 #29 S1 #1 4.371 -0.033 0.011 -0.044 0.000 3.929 0.044
H173 #29 N4 #4 2.806 0.168 0.424 -0.256 0.000 3.489 0.031
H173 #29 C5 #5 2.810 0.280 0.570 -0.291 0.000 3.633 0.027
H173 #29 O16 #16 2.884 0.011 0.178 -0.167 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(1R*,2S*)-3-ACETYL-5-((S*)-METHYLSULFINYL)-2-PHENYL-2,3-DIH 981051411
New Structure Name/Conformational Index: DUXXAV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O C2 #2 CR N3 #3 NC=O N4 #4 N=C
C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON
C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S
C17 #17 CR O18 #18 O=S H2 #19 HC H11 #20 HC
H10 #21 HC H9 #22 HC H8 #23 HC H7 #24 HC
H131 #25 HC H132 #26 HC H133 #27 HC H171 #28 HC
H172 #29 HC H173 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 C2 #2 1 N3 #3 10 N4 #4 9
C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3
C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7
C17 #17 1 O18 #18 7 H2 #19 5 H11 #20 5
H10 #21 5 H9 #22 5 H8 #23 5 H7 #24 5
H131 #25 5 H132 #26 5 H133 #27 5 H171 #28 5
H172 #29 5 H173 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000
C17 #17 0.000 O18 #18 0.000 H2 #19 0.000 H11 #20 0.000
H10 #21 0.000 H9 #22 0.000 H8 #23 0.000 H7 #24 0.000
H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000
H172 #29 0.000 H173 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.211 C2 #2 0.637 N3 #3 -0.298 N4 #4 -0.512
C5 #5 0.642 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150
C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569
C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500
C17 #17 0.194 O18 #18 -0.500 H2 #19 0.000 H11 #20 0.150
H10 #21 0.150 H9 #22 0.150 H8 #23 0.150 H7 #24 0.150
H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000
H172 #29 0.000 H173 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 76.64428
Bond Stretching 2.52130
Angle Bending 3.46481
Out-of-Plane Bending 0.00881
Stretch-Bend 0.26296
Bond Torsion
Rotatable Bonds 4.06578
Ring Bonds 4.36176
Total Torsion 8.42754
Nonbonded
vdW Repulsion 50.02350
vdW Attraction -30.70554
Net vdW 19.31797
Electrostatic 42.64089
RMS gradient = 2.71E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 17 1 0 1.822 1.813 0.009 0.015 2.841
S1 #1 C5 #5 17 3 0 1.809 1.808 0.001 0.000 2.888
S1 #1 O18 #18 17 7 0 1.506 1.500 0.006 0.022 8.770
C2 #2 N3 #3 1 10 0 1.457 1.436 0.021 0.145 4.664
C2 #2 C6 #6 1 37 0 1.519 1.486 0.033 0.355 4.957
C2 #2 H2 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
N3 #3 N4 #4 10 9 0 1.375 1.347 0.028 0.231 4.480
N3 #3 C12 #12 10 3 0 1.386 1.369 0.017 0.118 5.829
N4 #4 C5 #5 9 3 0 1.298 1.290 0.008 0.049 10.077
C5 #5 S15 #15 3 17 0 1.810 1.808 0.002 0.001 2.888
C6 #6 C7 #7 37 37 0 1.406 1.374 0.032 0.377 5.573
C6 #6 C11 #11 37 37 0 1.406 1.374 0.032 0.391 5.573
C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.185 5.573
C7 #7 H7 #24 37 5 0 1.089 1.084 0.005 0.010 5.306
C8 #8 C9 #9 37 37 0 1.392 1.374 0.018 0.131 5.573
C8 #8 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #9 C10 #10 37 37 0 1.393 1.374 0.019 0.133 5.573
C9 #9 H9 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #10 C11 #11 37 37 0 1.396 1.374 0.022 0.190 5.573
C10 #10 H10 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #11 H11 #20 37 5 0 1.088 1.084 0.004 0.007 5.306
C12 #12 C13 #13 3 1 0 1.508 1.492 0.016 0.071 4.190
C12 #12 O14 #14 3 7 0 1.230 1.222 0.008 0.065 12.950
C13 #13 H131 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #13 H132 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #13 H133 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
S15 #15 O16 #16 17 7 0 1.502 1.500 0.002 0.003 8.770
S15 #15 C17 #17 17 1 0 1.808 1.813 -0.005 0.005 2.841
C17 #17 H171 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H172 #29 1 5 0 1.092 1.093 -0.001 0.001 4.766
C17 #17 H173 #30 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.5213
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 17 3 0 88.022 92.852 -4.830 0.756 1.430
C2 S1 #1 O18 1 17 7 0 108.353 107.104 1.249 0.048 1.408
C5 S1 #1 O18 3 17 7 0 104.267 103.431 0.836 0.023 1.513
S1 C2 #2 N3 17 1 10 0 104.736 105.509 -0.773 0.017 1.269
S1 C2 #2 C6 17 1 37 0 110.099 110.049 0.050 0.000 1.065
S1 C2 #2 H2 17 1 5 0 108.607 107.944 0.663 0.006 0.634
N3 C2 #2 C6 10 1 37 0 114.042 110.423 3.619 0.310 1.107
N3 C2 #2 H2 10 1 5 0 108.497 107.646 0.851 0.012 0.740
C6 C2 #2 H2 37 1 5 0 110.590 109.491 1.099 0.016 0.627
C2 N3 #3 N4 1 10 9 0 118.237 117.005 1.232 0.037 1.132
C2 N3 #3 C12 1 10 3 0 120.329 119.600 0.729 0.010 0.821
N4 N3 #3 C12 9 10 3 0 121.411 116.443 4.968 0.613 1.174
N3 N4 #4 C5 10 9 3 0 110.276 109.548 0.728 0.016 1.365
S1 C5 #5 N4 17 3 9 0 116.622 117.902 -1.280 0.038 1.035
S1 C5 #5 S15 17 3 17 0 125.310 123.528 1.782 0.065 0.939
N4 C5 #5 S15 9 3 17 0 118.067 117.902 0.165 0.001 1.035
C2 C6 #6 C7 1 37 37 0 119.260 120.419 -1.159 0.024 0.803
C2 C6 #6 C11 1 37 37 0 122.323 120.419 1.904 0.063 0.803
C7 C6 #6 C11 37 37 37 0 118.386 119.977 -1.591 0.038 0.669
C6 C7 #7 C8 37 37 37 0 120.769 119.977 0.792 0.009 0.669
C6 C7 #7 H7 37 37 5 0 120.579 120.571 0.008 0.000 0.563
C8 C7 #7 H7 37 37 5 0 118.652 120.571 -1.919 0.046 0.563
C7 C8 #8 C9 37 37 37 0 120.083 119.977 0.106 0.000 0.669
C7 C8 #8 H8 37 37 5 0 119.984 120.571 -0.587 0.004 0.563
C9 C8 #8 H8 37 37 5 0 119.933 120.571 -0.638 0.005 0.563
C8 C9 #9 C10 37 37 37 0 119.944 119.977 -0.033 0.000 0.669
C8 C9 #9 H9 37 37 5 0 120.012 120.571 -0.559 0.004 0.563
C10 C9 #9 H9 37 37 5 0 120.045 120.571 -0.526 0.003 0.563
C9 C10 #10 C11 37 37 37 0 120.136 119.977 0.159 0.000 0.669
C9 C10 #10 H10 37 37 5 0 119.856 120.571 -0.715 0.006 0.563
C11 C10 #10 H10 37 37 5 0 120.008 120.571 -0.563 0.004 0.563
C6 C11 #11 C10 37 37 37 0 120.682 119.977 0.705 0.007 0.669
C6 C11 #11 H11 37 37 5 0 121.034 120.571 0.463 0.003 0.563
C10 C11 #11 H11 37 37 5 0 118.283 120.571 -2.288 0.066 0.563
N3 C12 #12 C13 10 3 1 0 115.706 112.735 2.971 0.187 0.984
N3 C12 #12 O14 10 3 7 0 122.926 127.152 -4.226 0.366 0.907
C13 C12 #12 O14 1 3 7 0 121.363 124.410 -3.047 0.195 0.938
C12 C13 #13 H131 3 1 5 0 110.210 108.385 1.825 0.047 0.650
C12 C13 #13 H132 3 1 5 0 110.058 108.385 1.673 0.039 0.650
C12 C13 #13 H133 3 1 5 0 109.368 108.385 0.983 0.014 0.650
H131 C13 #13 H132 5 1 5 0 110.307 108.836 1.471 0.024 0.516
H131 C13 #13 H133 5 1 5 0 108.298 108.836 -0.538 0.003 0.516
H132 C13 #13 H133 5 1 5 0 108.555 108.836 -0.281 0.001 0.516
C5 S15 #15 O16 3 17 7 0 105.121 103.431 1.690 0.094 1.513
C5 S15 #15 C17 3 17 1 0 94.539 92.852 1.687 0.088 1.430
O16 S15 #15 C17 7 17 1 0 107.471 107.104 0.367 0.004 1.408
S15 C17 #17 H171 17 1 5 0 108.299 107.944 0.355 0.002 0.634
S15 C17 #17 H172 17 1 5 0 110.422 107.944 2.478 0.084 0.634
S15 C17 #17 H173 17 1 5 0 109.747 107.944 1.803 0.045 0.634
H171 C17 #17 H172 5 1 5 0 108.909 108.836 0.073 0.000 0.516
H171 C17 #17 H173 5 1 5 0 109.127 108.836 0.291 0.001 0.516
H172 C17 #17 H173 5 1 5 0 110.295 108.836 1.459 0.024 0.516
TOTAL ANGLE STRAIN ENERGY = 3.4648
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 17 3 0 88.022 -4.830 0.009 -0.032 0.300
C5 S1 #1 C2 3 17 1 0 88.022 -4.830 0.001 -0.002 0.300
C2 S1 #1 O18 1 17 7 0 108.353 1.249 0.009 0.008 0.300
O18 S1 #1 C2 7 17 1 0 108.353 1.249 0.006 0.006 0.300
C5 S1 #1 O18 3 17 7 0 104.267 0.836 0.001 0.000 0.300
O18 S1 #1 C5 7 17 3 0 104.267 0.836 0.006 0.004 0.300
S1 C2 #2 N3 17 1 10 0 104.736 -0.773 0.009 -0.009 0.500
N3 C2 #2 S1 10 1 17 0 104.736 -0.773 0.021 -0.012 0.300
S1 C2 #2 C6 17 1 37 0 110.099 0.050 0.009 0.001 0.500
C6 C2 #2 S1 37 1 17 0 110.099 0.050 0.033 0.001 0.300
S1 C2 #2 H2 17 1 5 0 108.607 0.663 0.009 0.005 0.350
H2 C2 #2 S1 5 1 17 0 108.607 0.663 0.003 0.000 0.050
N3 C2 #2 C6 10 1 37 0 114.042 3.619 0.021 0.058 0.300
C6 C2 #2 N3 37 1 10 0 114.042 3.619 0.033 0.089 0.300
N3 C2 #2 H2 10 1 5 0 108.497 0.851 0.021 0.012 0.261
H2 C2 #2 N3 5 1 10 0 108.497 0.851 0.003 0.000 0.043
C6 C2 #2 H2 37 1 5 0 110.590 1.099 0.033 0.026 0.287
H2 C2 #2 C6 5 1 37 0 110.590 1.099 0.003 0.001 0.074
C2 N3 #3 N4 1 10 9 0 118.237 1.232 0.021 0.020 0.300
N4 N3 #3 C2 9 10 1 0 118.237 1.232 0.028 0.026 0.300
C2 N3 #3 C12 1 10 3 0 120.329 0.729 0.021 -0.001 -0.021
C12 N3 #3 C2 3 10 1 0 120.329 0.729 0.017 0.011 0.340
N4 N3 #3 C12 9 10 3 0 121.411 4.968 0.028 0.103 0.300
C12 N3 #3 N4 3 10 9 0 121.411 4.968 0.017 0.064 0.300
N3 N4 #4 C5 10 9 3 0 110.276 0.728 0.028 0.015 0.300
C5 N4 #4 N3 3 9 10 0 110.276 0.728 0.008 0.005 0.300
S1 C5 #5 N4 17 3 9 0 116.622 -1.280 0.001 -0.001 0.500
N4 C5 #5 S1 9 3 17 0 116.622 -1.280 0.008 -0.008 0.300
S1 C5 #5 S15 17 3 17 0 125.310 1.782 0.001 0.001 0.500
S15 C5 #5 S1 17 3 17 0 125.310 1.782 0.002 0.004 0.500
N4 C5 #5 S15 9 3 17 0 118.067 0.165 0.008 0.001 0.300
S15 C5 #5 N4 17 3 9 0 118.067 0.165 0.002 0.000 0.500
C2 C6 #6 C7 1 37 37 0 119.260 -1.159 0.033 -0.046 0.485
C7 C6 #6 C2 37 37 1 0 119.260 -1.159 0.032 -0.029 0.311
C2 C6 #6 C11 1 37 37 0 122.323 1.904 0.033 0.076 0.485
C11 C6 #6 C2 37 37 1 0 122.323 1.904 0.032 0.048 0.311
C7 C6 #6 C11 37 37 37 0 118.386 -1.591 0.032 0.052 -0.411
C11 C6 #6 C7 37 37 37 0 118.386 -1.591 0.032 0.053 -0.411
C6 C7 #7 C8 37 37 37 0 120.769 0.792 0.032 -0.026 -0.411
C8 C7 #7 C6 37 37 37 0 120.769 0.792 0.022 -0.018 -0.411
C6 C7 #7 H7 37 37 5 0 120.579 0.008 0.032 0.000 0.250
H7 C7 #7 C6 5 37 37 0 120.579 0.008 0.005 0.000 0.279
C8 C7 #7 H7 37 37 5 0 118.652 -1.919 0.022 -0.026 0.250
H7 C7 #7 C8 5 37 37 0 118.652 -1.919 0.005 -0.007 0.279
C7 C8 #8 C9 37 37 37 0 120.083 0.106 0.022 -0.002 -0.411
C9 C8 #8 C7 37 37 37 0 120.083 0.106 0.018 -0.002 -0.411
C7 C8 #8 H8 37 37 5 0 119.984 -0.587 0.022 -0.008 0.250
H8 C8 #8 C7 5 37 37 0 119.984 -0.587 0.003 -0.001 0.279
C9 C8 #8 H8 37 37 5 0 119.933 -0.638 0.018 -0.007 0.250
H8 C8 #8 C9 5 37 37 0 119.933 -0.638 0.003 -0.002 0.279
C8 C9 #9 C10 37 37 37 0 119.944 -0.033 0.018 0.001 -0.411
C10 C9 #9 C8 37 37 37 0 119.944 -0.033 0.019 0.001 -0.411
C8 C9 #9 H9 37 37 5 0 120.012 -0.559 0.018 -0.006 0.250
H9 C9 #9 C8 5 37 37 0 120.012 -0.559 0.003 -0.001 0.279
C10 C9 #9 H9 37 37 5 0 120.045 -0.526 0.019 -0.006 0.250
H9 C9 #9 C10 5 37 37 0 120.045 -0.526 0.003 -0.001 0.279
C9 C10 #10 C11 37 37 37 0 120.136 0.159 0.019 -0.003 -0.411
C11 C10 #10 C9 37 37 37 0 120.136 0.159 0.022 -0.004 -0.411
C9 C10 #10 H10 37 37 5 0 119.856 -0.715 0.019 -0.008 0.250
H10 C10 #10 C9 5 37 37 0 119.856 -0.715 0.003 -0.002 0.279
C11 C10 #10 H10 37 37 5 0 120.008 -0.563 0.022 -0.008 0.250
H10 C10 #10 C11 5 37 37 0 120.008 -0.563 0.003 -0.001 0.279
C6 C11 #11 C10 37 37 37 0 120.682 0.705 0.032 -0.023 -0.411
C10 C11 #11 C6 37 37 37 0 120.682 0.705 0.022 -0.016 -0.411
C6 C11 #11 H11 37 37 5 0 121.034 0.463 0.032 0.009 0.250
H11 C11 #11 C6 5 37 37 0 121.034 0.463 0.004 0.001 0.279
C10 C11 #11 H11 37 37 5 0 118.283 -2.288 0.022 -0.032 0.250
H11 C11 #11 C10 5 37 37 0 118.283 -2.288 0.004 -0.007 0.279
N3 C12 #12 C13 10 3 1 0 115.706 2.971 0.017 0.093 0.732
C13 C12 #12 N3 1 3 10 0 115.706 2.971 0.016 0.026 0.223
N3 C12 #12 O14 10 3 7 0 122.926 -4.226 0.017 -0.064 0.353
O14 C12 #12 N3 7 3 10 0 122.926 -4.226 0.008 -0.069 0.771
C13 C12 #12 O14 1 3 7 0 121.363 -3.047 0.016 -0.018 0.154
O14 C12 #12 C13 7 3 1 0 121.363 -3.047 0.008 -0.055 0.856
C12 C13 #13 H131 3 1 5 0 110.210 1.825 0.016 0.011 0.157
H131 C13 #13 C12 5 1 3 0 110.210 1.825 0.000 0.000 0.115
C12 C13 #13 H132 3 1 5 0 110.058 1.673 0.016 0.010 0.157
H132 C13 #13 C12 5 1 3 0 110.058 1.673 0.000 0.000 0.115
C12 C13 #13 H133 3 1 5 0 109.368 0.983 0.016 0.006 0.157
H133 C13 #13 C12 5 1 3 0 109.368 0.983 0.001 0.000 0.115
H131 C13 #13 H132 5 1 5 0 110.307 1.471 0.000 0.000 0.115
H132 C13 #13 H131 5 1 5 0 110.307 1.471 0.000 0.000 0.115
H131 C13 #13 H133 5 1 5 0 108.298 -0.538 0.000 0.000 0.115
H133 C13 #13 H131 5 1 5 0 108.298 -0.538 0.001 0.000 0.115
H132 C13 #13 H133 5 1 5 0 108.555 -0.281 0.000 0.000 0.115
H133 C13 #13 H132 5 1 5 0 108.555 -0.281 0.001 0.000 0.115
C5 S15 #15 O16 3 17 7 0 105.121 1.690 0.002 0.002 0.300
O16 S15 #15 C5 7 17 3 0 105.121 1.690 0.002 0.003 0.300
C5 S15 #15 C17 3 17 1 0 94.539 1.687 0.002 0.002 0.300
C17 S15 #15 C5 1 17 3 0 94.539 1.687 -0.005 -0.006 0.300
O16 S15 #15 C17 7 17 1 0 107.471 0.367 0.002 0.001 0.300
C17 S15 #15 O16 1 17 7 0 107.471 0.367 -0.005 -0.001 0.300
S15 C17 #17 H171 17 1 5 0 108.299 0.355 -0.005 -0.002 0.350
H171 C17 #17 S15 5 1 17 0 108.299 0.355 0.000 0.000 0.050
S15 C17 #17 H172 17 1 5 0 110.422 2.478 -0.005 -0.010 0.350
H172 C17 #17 S15 5 1 17 0 110.422 2.478 -0.001 0.000 0.050
S15 C17 #17 H173 17 1 5 0 109.747 1.803 -0.005 -0.008 0.350
H173 C17 #17 S15 5 1 17 0 109.747 1.803 0.000 0.000 0.050
H171 C17 #17 H172 5 1 5 0 108.909 0.073 0.000 0.000 0.115
H172 C17 #17 H171 5 1 5 0 108.909 0.073 -0.001 0.000 0.115
H171 C17 #17 H173 5 1 5 0 109.127 0.291 0.000 0.000 0.115
H173 C17 #17 H171 5 1 5 0 109.127 0.291 0.000 0.000 0.115
H172 C17 #17 H173 5 1 5 0 110.295 1.459 -0.001 -0.001 0.115
H173 C17 #17 H172 5 1 5 0 110.295 1.459 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2630
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 S1 C5 O18 #18 1 17 3 7 66.838 0.000 0.000
C2 S1 O18 C5 #5 1 17 7 3 -75.488 0.000 0.000
C5 S1 O18 C2 #2 3 17 7 1 71.458 0.000 0.000
C2 N3 N4 C12 #12 1 10 9 3 -1.515 -0.001 -0.020
C2 N3 C12 N4 #4 1 10 3 9 1.547 -0.001 -0.020
N4 N3 C12 C2 #2 9 10 3 1 -1.564 -0.001 -0.020
S1 C5 N4 S15 #15 17 3 9 17 0.229 0.000 0.130
S1 C5 S15 N4 #4 17 3 17 9 -0.251 0.000 0.130
N4 C5 S15 S1 #1 9 3 17 17 0.232 0.000 0.130
C2 C6 C7 C11 #11 1 37 37 37 -1.730 0.003 0.040
C2 C6 C11 C7 #7 1 37 37 37 1.786 0.003 0.040
C7 C6 C11 C2 #2 37 37 37 1 -1.715 0.003 0.040
C6 C7 C8 H7 #24 37 37 37 5 -0.308 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.307 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 -0.301 0.000 0.015
C7 C8 C9 H8 #23 37 37 37 5 -0.138 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 0.138 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 -0.138 0.000 0.015
C8 C9 C10 H9 #22 37 37 37 5 -0.162 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 0.162 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 -0.162 0.000 0.015
C9 C10 C11 H10 #21 37 37 37 5 -0.108 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 0.108 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 -0.108 0.000 0.015
C6 C11 C10 H11 #20 37 37 37 5 0.308 0.000 0.015
C6 C11 H11 C10 #10 37 37 5 37 -0.309 0.000 0.015
C10 C11 H11 C6 #6 37 37 5 37 0.301 0.000 0.015
N3 C12 C13 O14 #14 10 3 1 7 -0.590 0.001 0.129
N3 C12 O14 C13 #13 10 3 7 1 0.633 0.001 0.129
C13 C12 O14 N3 #3 1 3 7 10 -0.622 0.001 0.129
C5 S15 O16 C17 #17 3 17 7 1 -70.022 0.000 0.000
C5 S15 C17 O16 #16 3 17 1 7 65.524 0.000 0.000
O16 S15 C17 C5 #5 7 17 1 3 -72.019 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0088
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 N4 17 1 10 9 5 -15.107 0.000 0.000 0.000 0.000
S1 C2 #2 N3 #3 C12 17 1 10 3 0 163.137 0.183 0.000 0.000 1.000
S1 C2 #2 C6 #6 C7 17 1 37 37 0 -97.762 0.140 0.000 0.000 0.200
S1 C2 #2 C6 #6 C11 17 1 37 37 0 80.191 0.051 0.000 0.000 0.200
S1 C5 #5 N4 #4 N3 17 3 9 10 0 2.271 0.025 0.000 16.000 0.000
S1 C5 #5 S15 #15 O16 17 3 17 7 0 -32.739 0.416 0.000 1.423 0.000
S1 C5 #5 S15 #15 C17 17 3 17 1 0 76.737 1.348 0.000 1.423 0.000
C2 S1 #1 C5 #5 N4 1 17 3 9 5 -9.301 0.037 0.000 1.423 0.000
C2 S1 #1 C5 #5 S15 1 17 3 17 0 170.980 0.035 0.000 1.423 0.000
C2 N3 #3 N4 #4 C5 1 10 9 3 5 8.974 0.146 0.000 6.000 0.000
C2 N3 #3 C12 #12 C13 1 10 3 1 0 178.892 0.003 0.647 6.159 0.507
C2 N3 #3 C12 #12 O14 1 10 3 7 0 -1.810 -0.459 -0.319 6.294 -0.147
C2 C6 #6 C7 #7 C8 1 37 37 37 0 178.421 0.005 0.000 7.000 0.000
C2 C6 #6 C7 #7 H7 1 37 37 5 0 -1.936 0.008 0.000 7.000 0.000
C2 C6 #6 C11 #11 C10 1 37 37 37 0 -178.338 0.006 0.000 7.000 0.000
C2 C6 #6 C11 #11 H11 1 37 37 5 0 2.021 0.009 0.000 7.000 0.000
N3 C2 #2 S1 #1 C5 10 1 17 3 5 12.261 0.000 0.000 0.000 0.000
N3 C2 #2 S1 #1 O18 10 1 17 7 0 -92.119 0.194 0.000 0.000 0.350
N3 C2 #2 C6 #6 C7 10 1 37 37 0 144.861 0.127 0.000 0.000 0.200
N3 C2 #2 C6 #6 C11 10 1 37 37 0 -37.186 0.063 0.000 0.000 0.200
N3 N4 #4 C5 #5 S15 10 9 3 17 0 -177.988 0.020 0.000 16.000 0.000
N3 C12 #12 C13 #13 H131 10 3 1 5 0 -58.187 0.186 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H132 10 3 1 5 0 63.692 0.260 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H133 10 3 1 5 0 -177.137 0.002 -0.412 0.693 0.087
N4 N3 #3 C2 #2 C6 9 10 1 37 0 105.319 0.258 0.000 0.000 0.300
N4 N3 #3 C2 #2 H2 9 10 1 5 0 -130.950 0.276 0.000 0.000 0.300
N4 N3 #3 C12 #12 C13 9 10 3 1 0 -2.920 0.016 0.000 6.000 0.000
N4 N3 #3 C12 #12 O14 9 10 3 7 0 176.377 0.024 0.000 6.000 0.000
N4 C5 #5 S1 #1 O18 9 3 17 7 0 99.139 1.387 0.000 1.423 0.000
N4 C5 #5 S15 #15 O16 9 3 17 7 0 147.545 0.410 0.000 1.423 0.000
N4 C5 #5 S15 #15 C17 9 3 17 1 0 -102.978 1.351 0.000 1.423 0.000
C5 S1 #1 C2 #2 C6 3 17 1 37 0 -110.752 0.330 0.000 0.000 0.350
C5 S1 #1 C2 #2 H2 3 17 1 5 0 128.027 0.335 0.000 0.000 0.350
C5 N4 #4 N3 #3 C12 3 9 10 3 0 -169.250 0.209 0.000 6.000 0.000
C5 S15 #15 C17 #17 H171 3 17 1 5 0 177.188 0.002 0.000 0.000 0.350
C5 S15 #15 C17 #17 H172 3 17 1 5 0 -63.647 0.003 0.000 0.000 0.350
C5 S15 #15 C17 #17 H173 3 17 1 5 0 58.149 0.001 0.000 0.000 0.350
C6 C2 #2 S1 #1 O18 37 1 17 7 0 144.869 0.221 0.000 0.000 0.350
C6 C2 #2 N3 #3 C12 37 1 10 3 0 -76.437 0.174 0.000 0.000 1.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.229 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.612 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C9 37 37 37 37 0 0.191 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 H10 37 37 37 5 0 -179.685 0.000 0.000 7.000 0.000
C7 C6 #6 C2 #2 H2 37 37 1 5 0 22.267 0.212 0.000 -0.420 0.391
C7 C6 #6 C11 #11 C10 37 37 37 37 0 -0.368 0.000 0.000 7.000 0.000
C7 C6 #6 C11 #11 H11 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.042 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 179.855 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 C11 37 37 37 37 0 0.387 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 -0.023 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 179.852 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 179.841 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.799 0.000 0.000 7.000 0.000
C11 C6 #6 C2 #2 H2 37 37 1 5 0 -159.780 0.050 0.000 -0.420 0.391
C11 C6 #6 C7 #7 H7 37 37 37 5 0 -179.970 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.836 0.000 0.000 7.000 0.000
C12 N3 #3 C2 #2 H2 3 10 1 5 0 47.295 -1.023 -2.099 1.363 0.021
O14 C12 #12 C13 #13 H131 7 3 1 5 0 122.504 -0.542 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H132 7 3 1 5 0 -115.618 -0.653 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H133 7 3 1 5 0 3.554 0.958 0.659 -1.407 0.308
S15 C5 #5 S1 #1 O18 17 3 17 7 0 -80.580 1.385 0.000 1.423 0.000
O16 S15 #15 C17 #17 H171 7 17 1 5 0 -75.396 0.033 0.000 0.000 0.212
O16 S15 #15 C17 #17 H172 7 17 1 5 0 43.770 0.036 0.000 0.000 0.212
O16 S15 #15 C17 #17 H173 7 17 1 5 0 165.566 0.029 0.000 0.000 0.212
O18 S1 #1 C2 #2 H2 7 17 1 5 0 23.647 0.141 0.000 0.000 0.212
H11 C11 #11 C10 #10 H10 5 37 37 5 0 -0.034 0.000 0.000 7.000 0.000
H10 C10 #10 C9 #9 H9 5 37 37 5 0 0.039 0.000 0.000 7.000 0.000
H9 C9 #9 C8 #8 H8 5 37 37 5 0 0.014 0.000 0.000 7.000 0.000
H8 C8 #8 C7 #7 H7 5 37 37 5 0 -0.038 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.4275
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
66.025 19.318 50.024 -30.706 42.641 4.066
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #6 N4 #4 3.422 0.095 0.471 -0.376 5.270 4.015 0.066
C6 #6 C5 #5 3.512 0.078 0.442 -0.364 -6.442 4.095 0.067
C7 #7 S1 #1 3.608 0.182 0.935 -0.753 -2.150 4.225 0.135
C7 #7 N3 #3 3.712 -0.036 0.205 -0.242 2.960 4.055 0.068
C8 #8 S1 #1 4.781 -0.093 0.027 -0.120 -2.170 4.225 0.135
C8 #8 C2 #2 3.816 -0.052 0.152 -0.204 -6.156 4.075 0.067
C9 #9 C2 #2 4.331 -0.059 0.030 -0.089 -7.244 4.075 0.067
C9 #9 C6 #6 2.813 3.717 5.494 -1.777 1.872 4.193 0.068
C10 #10 S1 #1 4.678 -0.102 0.036 -0.138 -2.218 4.225 0.135
C10 #10 C2 #2 3.842 -0.055 0.140 -0.196 -6.116 4.075 0.067
C10 #10 N3 #3 4.342 -0.059 0.028 -0.087 3.381 4.055 0.068
C10 #10 C7 #7 2.787 4.065 5.949 -1.884 1.975 4.193 0.068
C11 #11 S1 #1 3.469 0.491 1.460 -0.969 -2.234 4.225 0.135
C11 #11 N3 #3 2.978 1.383 2.384 -1.001 3.678 4.055 0.068
C11 #11 N4 #4 3.553 0.008 0.302 -0.294 7.078 4.015 0.066
C11 #11 C5 #5 3.724 -0.029 0.219 -0.249 -8.474 4.095 0.067
C11 #11 C8 #8 2.789 4.046 5.924 -1.878 1.974 4.193 0.068
C12 #12 S1 #1 3.929 -0.117 0.249 -0.366 7.497 4.130 0.132
C12 #12 C5 #5 3.493 0.026 0.345 -0.319 25.680 3.984 0.068
C12 #12 C6 #6 3.206 0.565 1.219 -0.654 -6.245 4.095 0.067
C12 #12 C7 #7 4.212 -0.065 0.047 -0.111 -6.651 4.095 0.067
C12 #12 C11 #11 3.634 0.004 0.295 -0.292 -7.694 4.095 0.067
C13 #13 S1 #1 4.991 -0.063 0.010 -0.073 0.846 4.111 0.131
C13 #13 C2 #2 3.814 -0.065 0.102 -0.167 2.505 3.938 0.068
C13 #13 N4 #4 2.763 1.948 3.164 -1.216 -2.765 3.867 0.069
C13 #13 C5 #5 4.045 -0.066 0.052 -0.118 3.176 3.961 0.068
C13 #13 C6 #6 4.540 -0.049 0.016 -0.065 -0.633 4.075 0.067
C13 #13 C11 #11 4.657 -0.044 0.012 -0.055 -0.646 4.075 0.067
O14 #14 S1 #1 4.511 -0.079 0.021 -0.100 -8.735 3.959 0.118
O14 #14 C2 #2 2.800 1.086 1.964 -0.877 -31.734 3.747 0.067
O14 #14 N4 #4 3.541 -0.069 0.107 -0.176 20.239 3.655 0.072
O14 #14 C6 #6 3.275 0.147 0.536 -0.389 8.169 3.916 0.061
O14 #14 C7 #7 3.904 -0.061 0.063 -0.124 7.180 3.916 0.061
O14 #14 C11 #11 3.915 -0.061 0.061 -0.122 7.161 3.916 0.061
S15 #15 C2 #2 4.313 -0.121 0.071 -0.192 7.655 4.111 0.131
S15 #15 N3 #3 3.902 -0.120 0.244 -0.364 -3.955 4.092 0.133
S15 #15 C11 #11 5.094 -0.067 0.012 -0.079 -2.038 4.225 0.135
O16 #16 S1 #1 3.350 0.211 0.911 -0.701 -7.709 3.959 0.118
O16 #16 N4 #4 3.759 -0.069 0.050 -0.119 16.739 3.655 0.072
C17 #17 S1 #1 3.633 0.021 0.608 -0.587 2.755 4.111 0.131
C17 #17 N3 #3 4.529 -0.043 0.010 -0.054 -4.183 3.914 0.070
C17 #17 N4 #4 3.473 -0.015 0.264 -0.279 -7.004 3.867 0.069
O18 #18 N3 #3 3.360 -0.024 0.247 -0.270 10.886 3.717 0.070
O18 #18 N4 #4 3.412 -0.054 0.171 -0.225 18.417 3.655 0.072
O18 #18 C6 #6 3.918 -0.061 0.060 -0.121 4.503 3.916 0.061
O18 #18 S15 #15 3.743 -0.101 0.240 -0.341 -6.911 3.959 0.118
O18 #18 O16 #16 4.013 -0.049 0.012 -0.061 20.434 3.493 0.076
O18 #18 C17 #17 3.386 -0.022 0.235 -0.257 -9.350 3.747 0.067
H2 #19 N4 #4 3.198 -0.017 0.093 -0.110 0.000 3.489 0.031
H2 #19 C5 #5 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027
H2 #19 C7 #7 2.635 0.944 1.460 -0.516 0.000 3.793 0.025
H2 #19 C8 #8 4.021 -0.022 0.012 -0.034 0.000 3.793 0.025
H2 #19 C11 #11 3.436 -0.009 0.084 -0.094 0.000 3.793 0.025
H2 #19 C12 #12 2.665 0.568 0.976 -0.408 0.000 3.633 0.027
H2 #19 O14 #14 2.621 0.219 0.529 -0.310 0.000 3.280 0.036
H2 #19 O18 #18 2.721 0.106 0.350 -0.244 0.000 3.280 0.036
H11 #20 S1 #1 3.500 -0.022 0.151 -0.173 2.953 3.841 0.047
H11 #20 C2 #2 2.802 0.259 0.544 -0.285 8.347 3.599 0.028
H11 #20 N3 #3 2.730 0.345 0.679 -0.334 -5.341 3.563 0.030
H11 #20 N4 #4 2.936 0.064 0.255 -0.191 -8.540 3.489 0.031
H11 #20 C5 #5 3.215 0.004 0.125 -0.122 9.795 3.633 0.027
H11 #20 C7 #7 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H11 #20 C8 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H11 #20 C9 #9 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H11 #20 C12 #12 3.445 -0.024 0.054 -0.078 8.108 3.633 0.027
H10 #21 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025
H10 #21 C7 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H10 #21 C8 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H10 #21 H11 #20 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H9 #22 C6 #6 3.900 -0.024 0.017 -0.041 -1.810 3.793 0.025
H9 #22 C7 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H9 #22 C11 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #22 H10 #21 2.478 0.055 0.195 -0.140 2.217 2.970 0.022
H8 #23 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025
H8 #23 C10 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #23 C11 #11 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H8 #23 H9 #22 2.479 0.055 0.195 -0.140 2.216 2.970 0.022
H7 #24 S1 #1 3.736 -0.046 0.067 -0.113 2.770 3.841 0.047
H7 #24 C2 #2 2.730 0.376 0.712 -0.336 8.562 3.599 0.028
H7 #24 C9 #9 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H7 #24 C10 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #24 C11 #11 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H7 #24 H2 #19 2.406 0.102 0.271 -0.169 0.000 2.970 0.022
H7 #24 H8 #23 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H131 #25 N3 #3 2.728 0.349 0.684 -0.335 0.000 3.563 0.030
H131 #25 N4 #4 2.714 0.290 0.608 -0.317 0.000 3.489 0.031
H131 #25 O14 #14 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036
H132 #26 N3 #3 2.765 0.287 0.594 -0.307 0.000 3.563 0.030
H132 #26 N4 #4 2.749 0.238 0.531 -0.293 0.000 3.489 0.031
H132 #26 O14 #14 3.075 -0.029 0.082 -0.110 0.000 3.280 0.036
H133 #27 N3 #3 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030
H133 #27 O14 #14 2.512 0.425 0.832 -0.408 0.000 3.280 0.036
H171 #28 C5 #5 3.652 -0.027 0.026 -0.053 0.000 3.633 0.027
H171 #28 O16 #16 3.025 -0.023 0.100 -0.123 0.000 3.280 0.036
H172 #29 S1 #1 3.231 0.099 0.391 -0.292 0.000 3.841 0.047
H172 #29 C5 #5 2.847 0.230 0.497 -0.267 0.000 3.633 0.027
H172 #29 O16 #16 2.820 0.038 0.232 -0.193 0.000 3.280 0.036
H172 #29 O18 #18 2.694 0.131 0.390 -0.260 0.000 3.280 0.036
H173 #30 S1 #1 3.877 -0.047 0.042 -0.089 0.000 3.841 0.047
H173 #30 N4 #4 3.221 -0.020 0.085 -0.105 0.000 3.489 0.031
H173 #30 C5 #5 2.782 0.322 0.632 -0.309 0.000 3.633 0.027
H173 #30 O16 #16 3.588 -0.029 0.011 -0.040 0.000 3.280 0.036
H173 #30 O18 #18 3.496 -0.032 0.016 -0.048 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,9-DIAMINO-1,3,5,7-TETRAMETHYL-2,4,9-OXADIAZA-ADAMANTANE 981051411
New Structure Name/Conformational Index: DUYNOA
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 9
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 9
SUBRING 2 has 2 PI electrons
PI PAIR ON SP2-N 4
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR O2 #2 OR C3 #3 CR N4 #4 NR
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR
N9 #9 NR C10 #10 CR C11 #11 CR C31 #12 CR
N41 #13 NR C51 #14 CR C71 #15 CR N91 #16 NR
H411 #17 HNR H412 #18 HNR H911 #19 HNR H912 #20 HNR
H61 #21 HC H62 #22 HC H81 #23 HC H82 #24 HC
H101 #25 HC H102 #26 HC H111 #27 HC H112 #28 HC
H113 #29 HC H311 #30 HC H312 #31 HC H313 #32 HC
H711 #33 HC H712 #34 HC H713 #35 HC H511 #36 HC
H512 #37 HC H513 #38 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 O2 #2 6 C3 #3 1 N4 #4 8
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1
N9 #9 8 C10 #10 1 C11 #11 1 C31 #12 1
N41 #13 8 C51 #14 1 C71 #15 1 N91 #16 8
H411 #17 23 H412 #18 23 H911 #19 23 H912 #20 23
H61 #21 5 H62 #22 5 H81 #23 5 H82 #24 5
H101 #25 5 H102 #26 5 H111 #27 5 H112 #28 5
H113 #29 5 H311 #30 5 H312 #31 5 H313 #32 5
H711 #33 5 H712 #34 5 H713 #35 5 H511 #36 5
H512 #37 5 H513 #38 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C31 #12 0.000
N41 #13 0.000 C51 #14 0.000 C71 #15 0.000 N91 #16 0.000
H411 #17 0.000 H412 #18 0.000 H911 #19 0.000 H912 #20 0.000
H61 #21 0.000 H62 #22 0.000 H81 #23 0.000 H82 #24 0.000
H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H311 #30 0.000 H312 #31 0.000 H313 #32 0.000
H711 #33 0.000 H712 #34 0.000 H713 #35 0.000 H511 #36 0.000
H512 #37 0.000 H513 #38 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.550 O2 #2 -0.560 C3 #3 0.550 N4 #4 -0.540
C5 #5 0.540 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N9 #9 -0.540 C10 #10 0.000 C11 #11 0.000 C31 #12 0.000
N41 #13 -0.720 C51 #14 0.000 C71 #15 0.000 N91 #16 -0.720
H411 #17 0.360 H412 #18 0.360 H911 #19 0.360 H912 #20 0.360
H61 #21 0.000 H62 #22 0.000 H81 #23 0.000 H82 #24 0.000
H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H311 #30 0.000 H312 #31 0.000 H313 #32 0.000
H711 #33 0.000 H712 #34 0.000 H713 #35 0.000 H511 #36 0.000
H512 #37 0.000 H513 #38 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.17567
Bond Stretching 7.43736
Angle Bending 7.98343
Out-of-Plane Bending 0.00000
Stretch-Bend 2.44071
Bond Torsion
Rotatable Bonds -9.08889
Ring Bonds -5.53465
Total Torsion -14.62354
Nonbonded
vdW Repulsion 100.38770
vdW Attraction -55.65014
Net vdW 44.73756
Electrostatic 18.20015
RMS gradient = 2.62E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O2 #2 1 6 0 1.432 1.418 0.014 0.065 5.047
C1 #1 C8 #8 1 1 0 1.545 1.508 0.037 0.382 4.258
C1 #1 N9 #9 1 8 0 1.487 1.451 0.036 0.450 5.084
C1 #1 C11 #11 1 1 0 1.540 1.508 0.032 0.303 4.258
O2 #2 C3 #3 6 1 0 1.439 1.418 0.021 0.155 5.047
C3 #3 N4 #4 1 8 0 1.485 1.451 0.034 0.385 5.084
C3 #3 C10 #10 1 1 0 1.547 1.508 0.039 0.436 4.258
C3 #3 C31 #12 1 1 0 1.537 1.508 0.029 0.250 4.258
N4 #4 C5 #5 8 1 0 1.496 1.451 0.045 0.685 5.084
N4 #4 N41 #13 8 8 0 1.469 1.420 0.049 0.520 3.264
C5 #5 C6 #6 1 1 0 1.558 1.508 0.050 0.692 4.258
C5 #5 N9 #9 1 8 0 1.499 1.451 0.048 0.776 5.084
C5 #5 C51 #14 1 1 0 1.548 1.508 0.040 0.446 4.258
C6 #6 C7 #7 1 1 0 1.536 1.508 0.028 0.231 4.258
C6 #6 H61 #21 1 5 0 1.099 1.093 0.006 0.014 4.766
C6 #6 H62 #22 1 5 0 1.099 1.093 0.006 0.013 4.766
C7 #7 C8 #8 1 1 0 1.531 1.508 0.023 0.153 4.258
C7 #7 C10 #10 1 1 0 1.536 1.508 0.028 0.234 4.258
C7 #7 C71 #15 1 1 0 1.528 1.508 0.020 0.115 4.258
C8 #8 H81 #23 1 5 0 1.098 1.093 0.005 0.009 4.766
C8 #8 H82 #24 1 5 0 1.099 1.093 0.006 0.011 4.766
N9 #9 N91 #16 8 8 0 1.488 1.420 0.068 0.958 3.264
C10 #10 H101 #25 1 5 0 1.098 1.093 0.005 0.010 4.766
C10 #10 H102 #26 1 5 0 1.099 1.093 0.006 0.011 4.766
C11 #11 H111 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #11 H112 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #11 H113 #29 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #12 H311 #30 1 5 0 1.095 1.093 0.002 0.002 4.766
C31 #12 H312 #31 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #12 H313 #32 1 5 0 1.096 1.093 0.003 0.003 4.766
N41 #13 H411 #17 8 23 0 1.022 1.019 0.003 0.004 6.490
N41 #13 H412 #18 8 23 0 1.027 1.019 0.008 0.032 6.490
C51 #14 H511 #36 1 5 0 1.097 1.093 0.004 0.005 4.766
C51 #14 H512 #37 1 5 0 1.095 1.093 0.002 0.002 4.766
C51 #14 H513 #38 1 5 0 1.097 1.093 0.004 0.005 4.766
C71 #15 H711 #33 1 5 0 1.095 1.093 0.002 0.002 4.766
C71 #15 H712 #34 1 5 0 1.096 1.093 0.003 0.002 4.766
C71 #15 H713 #35 1 5 0 1.096 1.093 0.003 0.002 4.766
N91 #16 H911 #19 8 23 0 1.023 1.019 0.004 0.008 6.490
N91 #16 H912 #20 8 23 0 1.030 1.019 0.011 0.053 6.490
TOTAL BOND STRAIN ENERGY = 7.4374
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 C1 #1 C8 6 1 1 0 110.154 108.133 2.021 0.088 0.992
O2 C1 #1 N9 6 1 8 0 110.351 112.223 -1.872 0.104 1.333
O2 C1 #1 C11 6 1 1 0 107.324 108.133 -0.809 0.014 0.992
C8 C1 #1 N9 1 1 8 0 110.181 108.290 1.891 0.060 0.777
C8 C1 #1 C11 1 1 1 0 106.890 109.608 -2.718 0.140 0.851
N9 C1 #1 C11 8 1 1 0 111.847 108.290 3.557 0.210 0.777
C1 O2 #2 C3 1 6 1 0 111.880 106.926 4.954 0.622 1.197
O2 C3 #3 N4 6 1 8 0 112.576 112.223 0.353 0.004 1.333
O2 C3 #3 C10 6 1 1 0 109.337 108.133 1.204 0.031 0.992
O2 C3 #3 C31 6 1 1 0 107.115 108.133 -1.018 0.023 0.992
N4 C3 #3 C10 8 1 1 0 107.695 108.290 -0.595 0.006 0.777
N4 C3 #3 C31 8 1 1 0 112.307 108.290 4.017 0.267 0.777
C10 C3 #3 C31 1 1 1 0 107.685 109.608 -1.923 0.070 0.851
C3 N4 #4 C5 1 8 1 0 109.075 107.018 2.057 0.100 1.090
C3 N4 #4 N41 1 8 8 0 111.897 105.708 6.189 1.082 1.347
C5 N4 #4 N41 1 8 8 0 112.606 105.708 6.898 1.337 1.347
N4 C5 #5 C6 8 1 1 0 106.677 108.290 -1.613 0.045 0.777
N4 C5 #5 N9 8 1 8 0 112.332 110.856 1.476 0.057 1.203
N4 C5 #5 C51 8 1 1 0 112.189 108.290 3.899 0.252 0.777
C6 C5 #5 N9 1 1 8 0 108.604 108.290 0.314 0.002 0.777
C6 C5 #5 C51 1 1 1 0 105.769 109.608 -3.839 0.282 0.851
N9 C5 #5 C51 8 1 1 0 110.900 108.290 2.610 0.114 0.777
C5 C6 #6 C7 1 1 1 0 110.724 109.608 1.116 0.023 0.851
C5 C6 #6 H61 1 1 5 0 110.078 110.549 -0.471 0.003 0.636
C5 C6 #6 H62 1 1 5 0 110.099 110.549 -0.450 0.003 0.636
C7 C6 #6 H61 1 1 5 0 109.733 110.549 -0.816 0.009 0.636
C7 C6 #6 H62 1 1 5 0 109.839 110.549 -0.710 0.007 0.636
H61 C6 #6 H62 5 1 5 0 106.271 108.836 -2.565 0.076 0.516
C6 C7 #7 C8 1 1 1 0 107.340 109.608 -2.268 0.097 0.851
C6 C7 #7 C10 1 1 1 0 108.482 109.608 -1.126 0.024 0.851
C6 C7 #7 C71 1 1 1 0 111.226 109.608 1.618 0.048 0.851
C8 C7 #7 C10 1 1 1 0 107.067 109.608 -2.541 0.123 0.851
C8 C7 #7 C71 1 1 1 0 111.304 109.608 1.696 0.053 0.851
C10 C7 #7 C71 1 1 1 0 111.233 109.608 1.625 0.049 0.851
C1 C8 #8 C7 1 1 1 0 109.339 109.608 -0.269 0.001 0.851
C1 C8 #8 H81 1 1 5 0 110.641 110.549 0.092 0.000 0.636
C1 C8 #8 H82 1 1 5 0 109.939 110.549 -0.610 0.005 0.636
C7 C8 #8 H81 1 1 5 0 110.743 110.549 0.194 0.001 0.636
C7 C8 #8 H82 1 1 5 0 109.074 110.549 -1.475 0.031 0.636
H81 C8 #8 H82 5 1 5 0 107.067 108.836 -1.769 0.036 0.516
C1 N9 #9 C5 1 8 1 0 108.528 107.018 1.510 0.054 1.090
C1 N9 #9 N91 1 8 8 0 110.506 105.708 4.798 0.657 1.347
C5 N9 #9 N91 1 8 8 0 111.679 105.708 5.971 1.009 1.347
C3 C10 #10 C7 1 1 1 0 109.394 109.608 -0.214 0.001 0.851
C3 C10 #10 H101 1 1 5 0 110.677 110.549 0.128 0.000 0.636
C3 C10 #10 H102 1 1 5 0 109.915 110.549 -0.634 0.006 0.636
C7 C10 #10 H101 1 1 5 0 110.584 110.549 0.035 0.000 0.636
C7 C10 #10 H102 1 1 5 0 109.142 110.549 -1.407 0.028 0.636
H101 C10 #10 H102 5 1 5 0 107.093 108.836 -1.743 0.035 0.516
C1 C11 #11 H111 1 1 5 0 111.703 110.549 1.154 0.018 0.636
C1 C11 #11 H112 1 1 5 0 112.235 110.549 1.686 0.039 0.636
C1 C11 #11 H113 1 1 5 0 110.486 110.549 -0.063 0.000 0.636
H111 C11 #11 H112 5 1 5 0 108.741 108.836 -0.095 0.000 0.516
H111 C11 #11 H113 5 1 5 0 108.105 108.836 -0.731 0.006 0.516
H112 C11 #11 H113 5 1 5 0 105.292 108.836 -3.544 0.146 0.516
C3 C31 #12 H311 1 1 5 0 111.856 110.549 1.307 0.024 0.636
C3 C31 #12 H312 1 1 5 0 110.515 110.549 -0.034 0.000 0.636
C3 C31 #12 H313 1 1 5 0 111.730 110.549 1.181 0.019 0.636
H311 C31 #12 H312 5 1 5 0 108.106 108.836 -0.730 0.006 0.516
H311 C31 #12 H313 5 1 5 0 108.811 108.836 -0.025 0.000 0.516
H312 C31 #12 H313 5 1 5 0 105.564 108.836 -3.272 0.124 0.516
N4 N41 #13 H411 8 8 23 0 109.547 108.917 0.630 0.007 0.792
N4 N41 #13 H412 8 8 23 0 108.348 108.917 -0.569 0.006 0.792
H411 N41 #13 H412 23 8 23 0 104.342 105.998 -1.656 0.036 0.595
C5 C51 #14 H511 1 1 5 0 110.933 110.549 0.384 0.002 0.636
C5 C51 #14 H512 1 1 5 0 113.168 110.549 2.619 0.094 0.636
C5 C51 #14 H513 1 1 5 0 110.889 110.549 0.340 0.002 0.636
H511 C51 #14 H512 5 1 5 0 107.205 108.836 -1.631 0.030 0.516
H511 C51 #14 H513 5 1 5 0 107.350 108.836 -1.486 0.025 0.516
H512 C51 #14 H513 5 1 5 0 107.017 108.836 -1.819 0.038 0.516
C7 C71 #15 H711 1 1 5 0 111.106 110.549 0.557 0.004 0.636
C7 C71 #15 H712 1 1 5 0 111.147 110.549 0.598 0.005 0.636
C7 C71 #15 H713 1 1 5 0 111.166 110.549 0.617 0.005 0.636
H711 C71 #15 H712 5 1 5 0 107.767 108.836 -1.069 0.013 0.516
H711 C71 #15 H713 5 1 5 0 107.750 108.836 -1.086 0.013 0.516
H712 C71 #15 H713 5 1 5 0 107.740 108.836 -1.096 0.014 0.516
N9 N91 #16 H911 8 8 23 0 109.150 108.917 0.233 0.001 0.792
N9 N91 #16 H912 8 8 23 0 108.517 108.917 -0.400 0.003 0.792
H911 N91 #16 H912 23 8 23 0 104.919 105.998 -1.079 0.015 0.595
TOTAL ANGLE STRAIN ENERGY = 7.9834
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 C1 #1 C8 6 1 1 0 110.154 2.021 0.014 0.029 0.417
C8 C1 #1 O2 1 1 6 0 110.154 2.021 0.037 0.032 0.173
O2 C1 #1 N9 6 1 8 0 110.351 -1.872 0.014 -0.019 0.300
N9 C1 #1 O2 8 1 6 0 110.351 -1.872 0.036 -0.051 0.300
O2 C1 #1 C11 6 1 1 0 107.324 -0.809 0.014 -0.012 0.417
C11 C1 #1 O2 1 1 6 0 107.324 -0.809 0.032 -0.011 0.173
C8 C1 #1 N9 1 1 8 0 110.181 1.891 0.037 0.024 0.136
N9 C1 #1 C8 8 1 1 0 110.181 1.891 0.036 0.049 0.282
C8 C1 #1 C11 1 1 1 0 106.890 -2.718 0.037 -0.051 0.206
C11 C1 #1 C8 1 1 1 0 106.890 -2.718 0.032 -0.046 0.206
N9 C1 #1 C11 8 1 1 0 111.847 3.557 0.036 0.092 0.282
C11 C1 #1 N9 1 1 8 0 111.847 3.557 0.032 0.039 0.136
C1 O2 #2 C3 1 6 1 0 111.880 4.954 0.014 0.052 0.309
C3 O2 #2 C1 1 6 1 0 111.880 4.954 0.021 0.081 0.309
O2 C3 #3 N4 6 1 8 0 112.576 0.353 0.021 0.006 0.300
N4 C3 #3 O2 8 1 6 0 112.576 0.353 0.034 0.009 0.300
O2 C3 #3 C10 6 1 1 0 109.337 1.204 0.021 0.027 0.417
C10 C3 #3 O2 1 1 6 0 109.337 1.204 0.039 0.021 0.173
O2 C3 #3 C31 6 1 1 0 107.115 -1.018 0.021 -0.022 0.417
C31 C3 #3 O2 1 1 6 0 107.115 -1.018 0.029 -0.013 0.173
N4 C3 #3 C10 8 1 1 0 107.695 -0.595 0.034 -0.014 0.282
C10 C3 #3 N4 1 1 8 0 107.695 -0.595 0.039 -0.008 0.136
N4 C3 #3 C31 8 1 1 0 112.307 4.017 0.034 0.095 0.282
C31 C3 #3 N4 1 1 8 0 112.307 4.017 0.029 0.040 0.136
C10 C3 #3 C31 1 1 1 0 107.685 -1.923 0.039 -0.039 0.206
C31 C3 #3 C10 1 1 1 0 107.685 -1.923 0.029 -0.029 0.206
C3 N4 #4 C5 1 8 1 0 109.075 2.057 0.034 0.054 0.312
C5 N4 #4 C3 1 8 1 0 109.075 2.057 0.045 0.073 0.312
C3 N4 #4 N41 1 8 8 0 111.897 6.189 0.034 0.156 0.300
N41 N4 #4 C3 8 8 1 0 111.897 6.189 0.049 0.231 0.300
C5 N4 #4 N41 1 8 8 0 112.606 6.898 0.045 0.235 0.300
N41 N4 #4 C5 8 8 1 0 112.606 6.898 0.049 0.257 0.300
N4 C5 #5 C6 8 1 1 0 106.677 -1.613 0.045 -0.052 0.282
C6 C5 #5 N4 1 1 8 0 106.677 -1.613 0.050 -0.028 0.136
N4 C5 #5 N9 8 1 8 0 112.332 1.476 0.045 0.050 0.300
N9 C5 #5 N4 8 1 8 0 112.332 1.476 0.048 0.054 0.300
N4 C5 #5 C51 8 1 1 0 112.189 3.899 0.045 0.125 0.282
C51 C5 #5 N4 1 1 8 0 112.189 3.899 0.040 0.053 0.136
C6 C5 #5 N9 1 1 8 0 108.604 0.314 0.050 0.005 0.136
N9 C5 #5 C6 8 1 1 0 108.604 0.314 0.048 0.011 0.282
C6 C5 #5 C51 1 1 1 0 105.769 -3.839 0.050 -0.099 0.206
C51 C5 #5 C6 1 1 1 0 105.769 -3.839 0.040 -0.079 0.206
N9 C5 #5 C51 8 1 1 0 110.900 2.610 0.048 0.089 0.282
C51 C5 #5 N9 1 1 8 0 110.900 2.610 0.040 0.035 0.136
C5 C6 #6 C7 1 1 1 0 110.724 1.116 0.050 0.029 0.206
C7 C6 #6 C5 1 1 1 0 110.724 1.116 0.028 0.016 0.206
C5 C6 #6 H61 1 1 5 0 110.078 -0.471 0.050 -0.013 0.227
H61 C6 #6 C5 5 1 1 0 110.078 -0.471 0.006 -0.001 0.070
C5 C6 #6 H62 1 1 5 0 110.099 -0.450 0.050 -0.013 0.227
H62 C6 #6 C5 5 1 1 0 110.099 -0.450 0.006 0.000 0.070
C7 C6 #6 H61 1 1 5 0 109.733 -0.816 0.028 -0.013 0.227
H61 C6 #6 C7 5 1 1 0 109.733 -0.816 0.006 -0.001 0.070
C7 C6 #6 H62 1 1 5 0 109.839 -0.710 0.028 -0.011 0.227
H62 C6 #6 C7 5 1 1 0 109.839 -0.710 0.006 -0.001 0.070
H61 C6 #6 H62 5 1 5 0 106.271 -2.565 0.006 -0.005 0.115
H62 C6 #6 H61 5 1 5 0 106.271 -2.565 0.006 -0.005 0.115
C6 C7 #7 C8 1 1 1 0 107.340 -2.268 0.028 -0.033 0.206
C8 C7 #7 C6 1 1 1 0 107.340 -2.268 0.023 -0.027 0.206
C6 C7 #7 C10 1 1 1 0 108.482 -1.126 0.028 -0.016 0.206
C10 C7 #7 C6 1 1 1 0 108.482 -1.126 0.028 -0.017 0.206
C6 C7 #7 C71 1 1 1 0 111.226 1.618 0.028 0.024 0.206
C71 C7 #7 C6 1 1 1 0 111.226 1.618 0.020 0.017 0.206
C8 C7 #7 C10 1 1 1 0 107.067 -2.541 0.023 -0.030 0.206
C10 C7 #7 C8 1 1 1 0 107.067 -2.541 0.028 -0.037 0.206
C8 C7 #7 C71 1 1 1 0 111.304 1.696 0.023 0.020 0.206
C71 C7 #7 C8 1 1 1 0 111.304 1.696 0.020 0.017 0.206
C10 C7 #7 C71 1 1 1 0 111.233 1.625 0.028 0.024 0.206
C71 C7 #7 C10 1 1 1 0 111.233 1.625 0.020 0.017 0.206
C1 C8 #8 C7 1 1 1 0 109.339 -0.269 0.037 -0.005 0.206
C7 C8 #8 C1 1 1 1 0 109.339 -0.269 0.023 -0.003 0.206
C1 C8 #8 H81 1 1 5 0 110.641 0.092 0.037 0.002 0.227
H81 C8 #8 C1 5 1 1 0 110.641 0.092 0.005 0.000 0.070
C1 C8 #8 H82 1 1 5 0 109.939 -0.610 0.037 -0.013 0.227
H82 C8 #8 C1 5 1 1 0 109.939 -0.610 0.006 -0.001 0.070
C7 C8 #8 H81 1 1 5 0 110.743 0.194 0.023 0.003 0.227
H81 C8 #8 C7 5 1 1 0 110.743 0.194 0.005 0.000 0.070
C7 C8 #8 H82 1 1 5 0 109.074 -1.475 0.023 -0.019 0.227
H82 C8 #8 C7 5 1 1 0 109.074 -1.475 0.006 -0.001 0.070
H81 C8 #8 H82 5 1 5 0 107.067 -1.769 0.005 -0.003 0.115
H82 C8 #8 H81 5 1 5 0 107.067 -1.769 0.006 -0.003 0.115
C1 N9 #9 C5 1 8 1 0 108.528 1.510 0.036 0.043 0.312
C5 N9 #9 C1 1 8 1 0 108.528 1.510 0.048 0.057 0.312
C1 N9 #9 N91 1 8 8 0 110.506 4.798 0.036 0.131 0.300
N91 N9 #9 C1 8 8 1 0 110.506 4.798 0.068 0.247 0.300
C5 N9 #9 N91 1 8 8 0 111.679 5.971 0.048 0.217 0.300
N91 N9 #9 C5 8 8 1 0 111.679 5.971 0.068 0.307 0.300
C3 C10 #10 C7 1 1 1 0 109.394 -0.214 0.039 -0.004 0.206
C7 C10 #10 C3 1 1 1 0 109.394 -0.214 0.028 -0.003 0.206
C3 C10 #10 H101 1 1 5 0 110.677 0.128 0.039 0.003 0.227
H101 C10 #10 C3 5 1 1 0 110.677 0.128 0.005 0.000 0.070
C3 C10 #10 H102 1 1 5 0 109.915 -0.634 0.039 -0.014 0.227
H102 C10 #10 C3 5 1 1 0 109.915 -0.634 0.006 -0.001 0.070
C7 C10 #10 H101 1 1 5 0 110.584 0.035 0.028 0.001 0.227
H101 C10 #10 C7 5 1 1 0 110.584 0.035 0.005 0.000 0.070
C7 C10 #10 H102 1 1 5 0 109.142 -1.407 0.028 -0.023 0.227
H102 C10 #10 C7 5 1 1 0 109.142 -1.407 0.006 -0.001 0.070
H101 C10 #10 H102 5 1 5 0 107.093 -1.743 0.005 -0.003 0.115
H102 C10 #10 H101 5 1 5 0 107.093 -1.743 0.006 -0.003 0.115
C1 C11 #11 H111 1 1 5 0 111.703 1.154 0.032 0.021 0.227
H111 C11 #11 C1 5 1 1 0 111.703 1.154 0.002 0.000 0.070
C1 C11 #11 H112 1 1 5 0 112.235 1.686 0.032 0.031 0.227
H112 C11 #11 C1 5 1 1 0 112.235 1.686 0.002 0.001 0.070
C1 C11 #11 H113 1 1 5 0 110.486 -0.063 0.032 -0.001 0.227
H113 C11 #11 C1 5 1 1 0 110.486 -0.063 0.004 0.000 0.070
H111 C11 #11 H112 5 1 5 0 108.741 -0.095 0.002 0.000 0.115
H112 C11 #11 H111 5 1 5 0 108.741 -0.095 0.002 0.000 0.115
H111 C11 #11 H113 5 1 5 0 108.105 -0.731 0.002 -0.001 0.115
H113 C11 #11 H111 5 1 5 0 108.105 -0.731 0.004 -0.001 0.115
H112 C11 #11 H113 5 1 5 0 105.292 -3.544 0.002 -0.003 0.115
H113 C11 #11 H112 5 1 5 0 105.292 -3.544 0.004 -0.004 0.115
C3 C31 #12 H311 1 1 5 0 111.856 1.307 0.029 0.022 0.227
H311 C31 #12 C3 5 1 1 0 111.856 1.307 0.002 0.001 0.070
C3 C31 #12 H312 1 1 5 0 110.515 -0.034 0.029 -0.001 0.227
H312 C31 #12 C3 5 1 1 0 110.515 -0.034 0.004 0.000 0.070
C3 C31 #12 H313 1 1 5 0 111.730 1.181 0.029 0.020 0.227
H313 C31 #12 C3 5 1 1 0 111.730 1.181 0.003 0.001 0.070
H311 C31 #12 H312 5 1 5 0 108.106 -0.730 0.002 0.000 0.115
H312 C31 #12 H311 5 1 5 0 108.106 -0.730 0.004 -0.001 0.115
H311 C31 #12 H313 5 1 5 0 108.811 -0.025 0.002 0.000 0.115
H313 C31 #12 H311 5 1 5 0 108.811 -0.025 0.003 0.000 0.115
H312 C31 #12 H313 5 1 5 0 105.564 -3.272 0.004 -0.004 0.115
H313 C31 #12 H312 5 1 5 0 105.564 -3.272 0.003 -0.003 0.115
N4 N41 #13 H411 8 8 23 0 109.547 0.630 0.049 0.023 0.300
H411 N41 #13 N4 23 8 8 0 109.547 0.630 0.003 0.000 0.100
N4 N41 #13 H412 8 8 23 0 108.348 -0.569 0.049 -0.021 0.300
H412 N41 #13 N4 23 8 8 0 108.348 -0.569 0.008 -0.001 0.100
H411 N41 #13 H412 23 8 23 0 104.342 -1.656 0.003 -0.002 0.190
H412 N41 #13 H411 23 8 23 0 104.342 -1.656 0.008 -0.007 0.190
C5 C51 #14 H511 1 1 5 0 110.933 0.384 0.040 0.009 0.227
H511 C51 #14 C5 5 1 1 0 110.933 0.384 0.004 0.000 0.070
C5 C51 #14 H512 1 1 5 0 113.168 2.619 0.040 0.059 0.227
H512 C51 #14 C5 5 1 1 0 113.168 2.619 0.002 0.001 0.070
C5 C51 #14 H513 1 1 5 0 110.889 0.340 0.040 0.008 0.227
H513 C51 #14 C5 5 1 1 0 110.889 0.340 0.004 0.000 0.070
H511 C51 #14 H512 5 1 5 0 107.205 -1.631 0.004 -0.002 0.115
H512 C51 #14 H511 5 1 5 0 107.205 -1.631 0.002 -0.001 0.115
H511 C51 #14 H513 5 1 5 0 107.350 -1.486 0.004 -0.002 0.115
H513 C51 #14 H511 5 1 5 0 107.350 -1.486 0.004 -0.002 0.115
H512 C51 #14 H513 5 1 5 0 107.017 -1.819 0.002 -0.001 0.115
H513 C51 #14 H512 5 1 5 0 107.017 -1.819 0.004 -0.002 0.115
C7 C71 #15 H711 1 1 5 0 111.106 0.557 0.020 0.006 0.227
H711 C71 #15 C7 5 1 1 0 111.106 0.557 0.002 0.000 0.070
C7 C71 #15 H712 1 1 5 0 111.147 0.598 0.020 0.007 0.227
H712 C71 #15 C7 5 1 1 0 111.147 0.598 0.003 0.000 0.070
C7 C71 #15 H713 1 1 5 0 111.166 0.617 0.020 0.007 0.227
H713 C71 #15 C7 5 1 1 0 111.166 0.617 0.003 0.000 0.070
H711 C71 #15 H712 5 1 5 0 107.767 -1.069 0.002 -0.001 0.115
H712 C71 #15 H711 5 1 5 0 107.767 -1.069 0.003 -0.001 0.115
H711 C71 #15 H713 5 1 5 0 107.750 -1.086 0.002 -0.001 0.115
H713 C71 #15 H711 5 1 5 0 107.750 -1.086 0.003 -0.001 0.115
H712 C71 #15 H713 5 1 5 0 107.740 -1.096 0.003 -0.001 0.115
H713 C71 #15 H712 5 1 5 0 107.740 -1.096 0.003 -0.001 0.115
N9 N91 #16 H911 8 8 23 0 109.150 0.233 0.068 0.012 0.300
H911 N91 #16 N9 23 8 8 0 109.150 0.233 0.004 0.000 0.100
N9 N91 #16 H912 8 8 23 0 108.517 -0.400 0.068 -0.021 0.300
H912 N91 #16 N9 23 8 8 0 108.517 -0.400 0.011 -0.001 0.100
H911 N91 #16 H912 23 8 23 0 104.919 -1.079 0.004 -0.002 0.190
H912 N91 #16 H911 23 8 23 0 104.919 -1.079 0.011 -0.006 0.190
TOTAL STRETCH-BEND STRAIN ENERGY = 2.4407
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N4 C5 N41 #13 1 8 1 8 -49.253 0.000 0.000
C3 N4 N41 C5 #5 1 8 8 1 50.504 0.000 0.000
C5 N4 N41 C3 #3 1 8 8 1 -50.859 0.000 0.000
C1 N9 C5 N91 #16 1 8 1 8 51.957 0.000 0.000
C1 N9 N91 C5 #5 1 8 8 1 -52.868 0.000 0.000
C5 N9 N91 C1 #1 1 8 8 1 53.472 0.000 0.000
N4 N41 H411 H412 #18 8 8 23 23 -60.704 0.000 0.000
N4 N41 H412 H411 #17 8 8 23 23 59.981 0.000 0.000
H411 N41 H412 N4 #4 23 8 23 8 -58.026 0.000 0.000
N9 N91 H911 H912 #20 8 8 23 23 -60.172 0.000 0.000
N9 N91 H912 H911 #19 8 8 23 23 59.798 0.000 0.000
H911 N91 H912 N9 #9 23 8 23 8 -58.006 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O2 #2 C3 #3 N4 1 6 1 8 0 58.085 0.001 0.000 0.000 0.200
C1 O2 #2 C3 #3 C10 1 6 1 1 0 -61.570 0.083 -0.681 0.755 0.755
C1 O2 #2 C3 #3 C31 1 6 1 1 0 -177.988 0.003 -0.681 0.755 0.755
C1 C8 #8 C7 #7 C6 1 1 1 1 0 -58.390 0.573 0.103 0.681 0.332
C1 C8 #8 C7 #7 C10 1 1 1 1 0 57.922 0.569 0.103 0.681 0.332
C1 C8 #8 C7 #7 C71 1 1 1 1 0 179.682 0.000 0.103 0.681 0.332
C1 N9 #9 C5 #5 N4 1 8 1 8 0 -56.129 -0.202 0.000 -0.300 0.500
C1 N9 #9 C5 #5 C6 1 8 1 1 0 61.622 0.285 -0.439 0.786 0.272
C1 N9 #9 C5 #5 C51 1 8 1 1 0 177.437 0.003 -0.439 0.786 0.272
C1 N9 #9 N91 #16 H911 1 8 8 23 0 -87.699 0.165 0.000 0.000 0.375
C1 N9 #9 N91 #16 H912 1 8 8 23 0 26.112 0.225 0.000 0.000 0.375
O2 C1 #1 C8 #8 C7 6 1 1 1 0 -59.611 0.789 -0.688 1.757 0.477
O2 C1 #1 C8 #8 H81 6 1 1 5 0 178.160 0.002 -0.654 1.072 0.279
O2 C1 #1 C8 #8 H82 6 1 1 5 0 60.107 0.316 -0.654 1.072 0.279
O2 C1 #1 N9 #9 C5 6 1 8 1 0 58.502 -0.217 0.000 -0.300 0.500
O2 C1 #1 N9 #9 N91 6 1 8 8 0 -64.270 -0.237 0.000 -0.300 0.500
O2 C1 #1 C11 #11 H111 6 1 1 5 0 176.333 0.006 -0.654 1.072 0.279
O2 C1 #1 C11 #11 H112 6 1 1 5 0 53.900 0.187 -0.654 1.072 0.279
O2 C1 #1 C11 #11 H113 6 1 1 5 0 -63.286 0.383 -0.654 1.072 0.279
O2 C3 #3 N4 #4 C5 6 1 8 1 0 -53.073 -0.175 0.000 -0.300 0.500
O2 C3 #3 N4 #4 N41 6 1 8 8 0 72.191 -0.223 0.000 -0.300 0.500
O2 C3 #3 C10 #10 C7 6 1 1 1 0 60.126 0.806 -0.688 1.757 0.477
O2 C3 #3 C10 #10 H101 6 1 1 5 0 -177.785 0.002 -0.654 1.072 0.279
O2 C3 #3 C10 #10 H102 6 1 1 5 0 -59.695 0.307 -0.654 1.072 0.279
O2 C3 #3 C31 #12 H311 6 1 1 5 0 -178.301 0.001 -0.654 1.072 0.279
O2 C3 #3 C31 #12 H312 6 1 1 5 0 61.194 0.339 -0.654 1.072 0.279
O2 C3 #3 C31 #12 H313 6 1 1 5 0 -56.034 0.231 -0.654 1.072 0.279
C3 O2 #2 C1 #1 C8 1 6 1 1 0 61.496 0.081 -0.681 0.755 0.755
C3 O2 #2 C1 #1 N9 1 6 1 8 0 -60.381 0.000 0.000 0.000 0.200
C3 O2 #2 C1 #1 C11 1 6 1 1 0 177.515 0.004 -0.681 0.755 0.755
C3 N4 #4 C5 #5 C6 1 8 1 1 0 -65.797 0.351 -0.439 0.786 0.272
C3 N4 #4 C5 #5 N9 1 8 1 8 0 53.091 -0.176 0.000 -0.300 0.500
C3 N4 #4 C5 #5 C51 1 8 1 1 0 178.826 0.001 -0.439 0.786 0.272
C3 N4 #4 N41 #13 H411 1 8 8 23 0 152.515 0.163 0.000 0.000 0.375
C3 N4 #4 N41 #13 H412 1 8 8 23 0 -94.239 0.229 0.000 0.000 0.375
C3 C10 #10 C7 #7 C6 1 1 1 1 0 57.039 0.561 0.103 0.681 0.332
C3 C10 #10 C7 #7 C8 1 1 1 1 0 -58.514 0.574 0.103 0.681 0.332
C3 C10 #10 C7 #7 C71 1 1 1 1 0 179.682 0.000 0.103 0.681 0.332
N4 C3 #3 C10 #10 C7 8 1 1 1 0 -62.492 -1.106 -1.420 -0.092 1.101
N4 C3 #3 C10 #10 H101 8 1 1 5 0 59.597 -1.479 -0.744 -1.235 0.337
N4 C3 #3 C10 #10 H102 8 1 1 5 0 177.688 -0.001 -0.744 -1.235 0.337
N4 C3 #3 C31 #12 H311 8 1 1 5 0 -54.209 -1.394 -0.744 -1.235 0.337
N4 C3 #3 C31 #12 H312 8 1 1 5 0 -174.714 -0.006 -0.744 -1.235 0.337
N4 C3 #3 C31 #12 H313 8 1 1 5 0 68.058 -1.559 -0.744 -1.235 0.337
N4 C5 #5 C6 #6 C7 8 1 1 1 0 60.567 -1.128 -1.420 -0.092 1.101
N4 C5 #5 C6 #6 H61 8 1 1 5 0 -60.943 -1.496 -0.744 -1.235 0.337
N4 C5 #5 C6 #6 H62 8 1 1 5 0 -177.776 -0.001 -0.744 -1.235 0.337
N4 C5 #5 N9 #9 N91 8 1 8 8 0 65.931 -0.238 0.000 -0.300 0.500
N4 C5 #5 C51 #14 H511 8 1 1 5 0 55.763 -1.421 -0.744 -1.235 0.337
N4 C5 #5 C51 #14 H512 8 1 1 5 0 -64.779 -1.536 -0.744 -1.235 0.337
N4 C5 #5 C51 #14 H513 8 1 1 5 0 174.954 -0.005 -0.744 -1.235 0.337
C5 N4 #4 C3 #3 C10 1 8 1 1 0 67.529 0.378 -0.439 0.786 0.272
C5 N4 #4 C3 #3 C31 1 8 1 1 0 -174.075 0.014 -0.439 0.786 0.272
C5 N4 #4 N41 #13 H411 1 8 8 23 0 -84.194 0.131 0.000 0.000 0.375
C5 N4 #4 N41 #13 H412 1 8 8 23 0 29.052 0.197 0.000 0.000 0.375
C5 C6 #6 C7 #7 C8 1 1 1 1 0 58.553 0.574 0.103 0.681 0.332
C5 C6 #6 C7 #7 C10 1 1 1 1 0 -56.821 0.559 0.103 0.681 0.332
C5 C6 #6 C7 #7 C71 1 1 1 1 0 -179.469 0.000 0.103 0.681 0.332
C5 N9 #9 C1 #1 C8 1 8 1 1 0 -63.359 0.312 -0.439 0.786 0.272
C5 N9 #9 C1 #1 C11 1 8 1 1 0 177.900 0.002 -0.439 0.786 0.272
C5 N9 #9 N91 #16 H911 1 8 8 23 0 151.386 0.174 0.000 0.000 0.375
C5 N9 #9 N91 #16 H912 1 8 8 23 0 -94.804 0.234 0.000 0.000 0.375
C6 C5 #5 N4 #4 N41 1 1 8 8 0 169.354 0.028 0.000 -0.300 0.500
C6 C5 #5 N9 #9 N91 1 1 8 8 0 -176.318 0.003 0.000 -0.300 0.500
C6 C5 #5 C51 #14 H511 1 1 1 5 0 -60.164 0.004 0.639 -0.630 0.264
C6 C5 #5 C51 #14 H512 1 1 1 5 0 179.294 0.000 0.639 -0.630 0.264
C6 C5 #5 C51 #14 H513 1 1 1 5 0 59.027 0.021 0.639 -0.630 0.264
C6 C7 #7 C8 #8 H81 1 1 1 5 0 63.779 -0.044 0.639 -0.630 0.264
C6 C7 #7 C8 #8 H82 1 1 1 5 0 -178.639 0.000 0.639 -0.630 0.264
C6 C7 #7 C10 #10 H101 1 1 1 5 0 -65.106 -0.060 0.639 -0.630 0.264
C6 C7 #7 C10 #10 H102 1 1 1 5 0 177.333 0.000 0.639 -0.630 0.264
C6 C7 #7 C71 #15 H711 1 1 1 5 0 60.458 0.000 0.639 -0.630 0.264
C6 C7 #7 C71 #15 H712 1 1 1 5 0 -59.543 0.013 0.639 -0.630 0.264
C6 C7 #7 C71 #15 H713 1 1 1 5 0 -179.550 0.000 0.639 -0.630 0.264
C7 C6 #6 C5 #5 N9 1 1 1 8 0 -60.722 -1.127 -1.420 -0.092 1.101
C7 C6 #6 C5 #5 C51 1 1 1 1 0 -179.812 0.000 0.103 0.681 0.332
C7 C8 #8 C1 #1 N9 1 1 1 8 0 62.366 -1.107 -1.420 -0.092 1.101
C7 C8 #8 C1 #1 C11 1 1 1 1 0 -175.902 0.007 0.103 0.681 0.332
C7 C10 #10 C3 #3 C31 1 1 1 1 0 176.181 0.006 0.103 0.681 0.332
C8 C1 #1 N9 #9 N91 1 1 8 8 0 173.869 0.009 0.000 -0.300 0.500
C8 C1 #1 C11 #11 H111 1 1 1 5 0 -65.510 -0.064 0.639 -0.630 0.264
C8 C1 #1 C11 #11 H112 1 1 1 5 0 172.058 0.002 0.639 -0.630 0.264
C8 C1 #1 C11 #11 H113 1 1 1 5 0 54.871 0.087 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H61 1 1 1 5 0 -179.734 0.000 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H62 1 1 1 5 0 -63.256 -0.037 0.639 -0.630 0.264
C8 C7 #7 C10 #10 H101 1 1 1 5 0 179.341 0.000 0.639 -0.630 0.264
C8 C7 #7 C10 #10 H102 1 1 1 5 0 61.780 -0.018 0.639 -0.630 0.264
C8 C7 #7 C71 #15 H711 1 1 1 5 0 -179.896 0.000 0.639 -0.630 0.264
C8 C7 #7 C71 #15 H712 1 1 1 5 0 60.103 0.005 0.639 -0.630 0.264
C8 C7 #7 C71 #15 H713 1 1 1 5 0 -59.904 0.008 0.639 -0.630 0.264
N9 C1 #1 C8 #8 H81 8 1 1 5 0 -59.863 -1.482 -0.744 -1.235 0.337
N9 C1 #1 C8 #8 H82 8 1 1 5 0 -177.916 -0.001 -0.744 -1.235 0.337
N9 C1 #1 C11 #11 H111 8 1 1 5 0 55.166 -1.411 -0.744 -1.235 0.337
N9 C1 #1 C11 #11 H112 8 1 1 5 0 -67.267 -1.554 -0.744 -1.235 0.337
N9 C1 #1 C11 #11 H113 8 1 1 5 0 175.547 -0.004 -0.744 -1.235 0.337
N9 C5 #5 N4 #4 N41 8 1 8 8 0 -71.759 -0.225 0.000 -0.300 0.500
N9 C5 #5 C6 #6 H61 8 1 1 5 0 177.768 -0.001 -0.744 -1.235 0.337
N9 C5 #5 C6 #6 H62 8 1 1 5 0 60.934 -1.496 -0.744 -1.235 0.337
N9 C5 #5 C51 #14 H511 8 1 1 5 0 -177.724 -0.001 -0.744 -1.235 0.337
N9 C5 #5 C51 #14 H512 8 1 1 5 0 61.734 -1.506 -0.744 -1.235 0.337
N9 C5 #5 C51 #14 H513 8 1 1 5 0 -58.533 -1.464 -0.744 -1.235 0.337
C10 C3 #3 N4 #4 N41 1 1 8 8 0 -167.207 0.039 0.000 -0.300 0.500
C10 C3 #3 C31 #12 H311 1 1 1 5 0 64.194 -0.049 0.639 -0.630 0.264
C10 C3 #3 C31 #12 H312 1 1 1 5 0 -56.311 0.063 0.639 -0.630 0.264
C10 C3 #3 C31 #12 H313 1 1 1 5 0 -173.539 0.002 0.639 -0.630 0.264
C10 C7 #7 C6 #6 H61 1 1 1 5 0 64.891 -0.057 0.639 -0.630 0.264
C10 C7 #7 C6 #6 H62 1 1 1 5 0 -178.631 0.000 0.639 -0.630 0.264
C10 C7 #7 C8 #8 H81 1 1 1 5 0 -179.909 0.000 0.639 -0.630 0.264
C10 C7 #7 C8 #8 H82 1 1 1 5 0 -62.327 -0.025 0.639 -0.630 0.264
C10 C7 #7 C71 #15 H711 1 1 1 5 0 -60.590 -0.002 0.639 -0.630 0.264
C10 C7 #7 C71 #15 H712 1 1 1 5 0 179.409 0.000 0.639 -0.630 0.264
C10 C7 #7 C71 #15 H713 1 1 1 5 0 59.402 0.015 0.639 -0.630 0.264
C11 C1 #1 C8 #8 H81 1 1 1 5 0 61.868 -0.019 0.639 -0.630 0.264
C11 C1 #1 C8 #8 H82 1 1 1 5 0 -56.184 0.065 0.639 -0.630 0.264
C11 C1 #1 N9 #9 N91 1 1 8 8 0 55.128 -0.194 0.000 -0.300 0.500
C31 C3 #3 N4 #4 N41 1 1 8 8 0 -48.811 -0.128 0.000 -0.300 0.500
C31 C3 #3 C10 #10 H101 1 1 1 5 0 -61.729 -0.017 0.639 -0.630 0.264
C31 C3 #3 C10 #10 H102 1 1 1 5 0 56.361 0.062 0.639 -0.630 0.264
N41 N4 #4 C5 #5 C51 8 8 1 1 0 53.977 -0.184 0.000 -0.300 0.500
C51 C5 #5 C6 #6 H61 1 1 1 5 0 58.678 0.026 0.639 -0.630 0.264
C51 C5 #5 C6 #6 H62 1 1 1 5 0 -58.155 0.034 0.639 -0.630 0.264
C51 C5 #5 N9 #9 N91 1 1 8 8 0 -60.503 -0.227 0.000 -0.300 0.500
C71 C7 #7 C6 #6 H61 1 1 1 5 0 -57.757 0.040 0.639 -0.630 0.264
C71 C7 #7 C6 #6 H62 1 1 1 5 0 58.721 0.026 0.639 -0.630 0.264
C71 C7 #7 C8 #8 H81 1 1 1 5 0 -58.150 0.034 0.639 -0.630 0.264
C71 C7 #7 C8 #8 H82 1 1 1 5 0 59.433 0.015 0.639 -0.630 0.264
C71 C7 #7 C10 #10 H101 1 1 1 5 0 57.537 0.044 0.639 -0.630 0.264
C71 C7 #7 C10 #10 H102 1 1 1 5 0 -60.024 0.006 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = -14.6235
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
53.849 44.738 100.388 -55.650 18.200 -9.089
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 C1 #1 2.861 1.859 3.048 -1.188 -25.414 3.984 0.070
C5 #5 O2 #2 2.809 1.157 2.072 -0.915 -26.346 3.771 0.068
C6 #6 C1 #1 2.878 1.461 2.490 -1.029 0.000 3.938 0.068
C6 #6 O2 #2 3.434 -0.031 0.219 -0.250 0.000 3.771 0.068
C6 #6 C3 #3 2.894 1.366 2.360 -0.994 0.000 3.938 0.068
C7 #7 O2 #2 2.899 0.753 1.499 -0.747 0.000 3.771 0.068
C7 #7 N4 #4 2.916 1.484 2.536 -1.052 0.000 3.984 0.070
C8 #8 C3 #3 2.879 1.458 2.486 -1.028 0.000 3.938 0.068
C8 #8 N4 #4 3.491 0.028 0.358 -0.330 0.000 3.984 0.070
C8 #8 C5 #5 2.917 1.240 2.185 -0.946 0.000 3.938 0.068
N9 #9 C3 #3 2.840 2.023 3.268 -1.245 -25.599 3.984 0.070
N9 #9 C7 #7 2.957 1.246 2.208 -0.962 0.000 3.984 0.070
C10 #10 C1 #1 2.868 1.527 2.581 -1.054 0.000 3.938 0.068
C10 #10 C5 #5 2.924 1.200 2.131 -0.930 0.000 3.938 0.068
C10 #10 N9 #9 3.502 0.022 0.345 -0.324 0.000 3.984 0.070
C11 #11 C3 #3 3.709 -0.056 0.144 -0.200 0.000 3.938 0.068
C11 #11 N4 #4 4.285 -0.059 0.027 -0.087 0.000 3.984 0.070
C11 #11 C5 #5 3.816 -0.065 0.101 -0.166 0.000 3.938 0.068
C11 #11 C6 #6 4.302 -0.054 0.021 -0.076 0.000 3.938 0.068
C11 #11 C7 #7 3.841 -0.066 0.093 -0.160 0.000 3.938 0.068
C11 #11 C10 #10 4.231 -0.058 0.027 -0.085 0.000 3.938 0.068
C31 #12 C1 #1 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068
C31 #12 C5 #5 3.816 -0.065 0.101 -0.166 0.000 3.938 0.068
C31 #12 C6 #6 4.325 -0.053 0.020 -0.073 0.000 3.938 0.068
C31 #12 C7 #7 3.854 -0.067 0.089 -0.156 0.000 3.938 0.068
C31 #12 C8 #8 4.244 -0.057 0.026 -0.083 0.000 3.938 0.068
C31 #12 N9 #9 4.242 -0.062 0.031 -0.092 0.000 3.984 0.070
N41 #13 C1 #1 3.643 -0.036 0.214 -0.250 -35.607 3.984 0.070
N41 #13 O2 #2 3.033 0.479 1.101 -0.622 32.572 3.827 0.069
N41 #13 C6 #6 3.787 -0.062 0.133 -0.195 0.000 3.984 0.070
N41 #13 C7 #7 4.336 -0.057 0.023 -0.080 0.000 3.984 0.070
N41 #13 N9 #9 3.083 0.852 1.668 -0.816 30.904 4.028 0.072
N41 #13 C10 #10 3.770 -0.060 0.140 -0.200 0.000 3.984 0.070
N41 #13 C31 #12 2.859 1.874 3.067 -1.193 0.000 3.984 0.070
C51 #14 C1 #1 3.811 -0.065 0.103 -0.168 0.000 3.938 0.068
C51 #14 O2 #2 4.258 -0.047 0.014 -0.061 0.000 3.771 0.068
C51 #14 C3 #3 3.824 -0.066 0.098 -0.164 0.000 3.938 0.068
C51 #14 C7 #7 3.863 -0.067 0.086 -0.154 0.000 3.938 0.068
C51 #14 C8 #8 4.307 -0.054 0.021 -0.075 0.000 3.938 0.068
C51 #14 C10 #10 4.327 -0.053 0.020 -0.073 0.000 3.938 0.068
C51 #14 N41 #13 2.934 1.375 2.386 -1.011 0.000 3.984 0.070
C71 #15 C1 #1 3.879 -0.067 0.082 -0.150 0.000 3.938 0.068
C71 #15 O2 #2 4.309 -0.045 0.012 -0.057 0.000 3.771 0.068
C71 #15 C3 #3 3.885 -0.068 0.081 -0.148 0.000 3.938 0.068
C71 #15 N4 #4 4.307 -0.058 0.025 -0.084 0.000 3.984 0.070
C71 #15 C5 #5 3.908 -0.068 0.075 -0.142 0.000 3.938 0.068
C71 #15 N9 #9 4.360 -0.056 0.022 -0.077 0.000 3.984 0.070
N91 #16 O2 #2 2.899 0.939 1.770 -0.831 34.054 3.827 0.069
N91 #16 C3 #3 3.507 0.018 0.338 -0.320 -36.965 3.984 0.070
N91 #16 N4 #4 3.020 1.131 2.064 -0.932 31.544 4.028 0.072
N91 #16 C6 #6 3.828 -0.065 0.116 -0.181 0.000 3.984 0.070
N91 #16 C7 #7 4.353 -0.056 0.022 -0.078 0.000 3.984 0.070
N91 #16 C8 #8 3.811 -0.064 0.123 -0.187 0.000 3.984 0.070
N91 #16 C10 #10 4.594 -0.044 0.011 -0.055 0.000 3.984 0.070
N91 #16 C11 #11 2.894 1.623 2.726 -1.103 0.000 3.984 0.070
N91 #16 C31 #12 4.582 -0.045 0.011 -0.056 0.000 3.984 0.070
N91 #16 N41 #13 2.866 2.134 3.436 -1.302 59.038 4.028 0.072
N91 #16 C51 #14 2.967 1.195 2.137 -0.942 0.000 3.984 0.070
H411 #17 C3 #3 3.282 -0.033 0.032 -0.065 14.800 3.276 0.033
H411 #17 C5 #5 2.874 0.012 0.167 -0.155 16.556 3.276 0.033
H411 #17 C51 #14 2.831 0.029 0.200 -0.171 0.000 3.276 0.033
H412 #18 C1 #1 3.401 -0.031 0.020 -0.052 19.050 3.276 0.033
H412 #18 C3 #3 2.924 -0.003 0.136 -0.139 16.579 3.276 0.033
H412 #18 C5 #5 2.472 0.474 0.884 -0.409 19.197 3.276 0.033
H412 #18 N9 #9 2.643 -0.017 0.018 -0.035 -23.974 2.657 0.017
H412 #18 C31 #12 3.539 -0.028 0.012 -0.040 0.000 3.276 0.033
H412 #18 C51 #14 2.810 0.038 0.217 -0.179 0.000 3.276 0.033
H412 #18 N91 #16 2.011 0.233 0.437 -0.205 -41.767 2.657 0.017
H911 #19 C1 #1 2.875 0.012 0.166 -0.155 16.859 3.276 0.033
H911 #19 C5 #5 3.301 -0.033 0.030 -0.063 14.450 3.276 0.033
H911 #19 C11 #11 2.820 0.033 0.209 -0.175 0.000 3.276 0.033
H912 #20 C1 #1 2.431 0.590 1.046 -0.456 19.876 3.276 0.033
H912 #20 O2 #2 2.424 -0.019 0.024 -0.043 -27.057 2.469 0.019
H912 #20 C3 #3 3.206 -0.033 0.043 -0.076 20.192 3.276 0.033
H912 #20 C5 #5 2.956 -0.010 0.119 -0.129 16.109 3.276 0.033
H912 #20 C11 #11 2.739 0.081 0.292 -0.212 0.000 3.276 0.033
H912 #20 N41 #13 2.689 -0.017 0.014 -0.031 -31.419 2.657 0.017
H912 #20 H412 #18 1.896 0.509 0.853 -0.344 22.113 2.614 0.022
H61 #21 C1 #1 3.881 -0.024 0.011 -0.034 0.000 3.599 0.028
H61 #21 C3 #3 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028
H61 #21 N4 #4 2.697 0.554 0.958 -0.405 0.000 3.667 0.028
H61 #21 C8 #8 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028
H61 #21 N9 #9 3.441 -0.022 0.062 -0.084 0.000 3.667 0.028
H61 #21 C10 #10 2.766 0.313 0.623 -0.310 0.000 3.599 0.028
H61 #21 C51 #14 2.690 0.457 0.827 -0.370 0.000 3.599 0.028
H61 #21 C71 #15 2.753 0.334 0.652 -0.318 0.000 3.599 0.028
H62 #22 C1 #1 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028
H62 #22 C3 #3 3.890 -0.023 0.010 -0.034 0.000 3.599 0.028
H62 #22 N4 #4 3.416 -0.020 0.068 -0.088 0.000 3.667 0.028
H62 #22 C8 #8 2.728 0.380 0.718 -0.338 0.000 3.599 0.028
H62 #22 N9 #9 2.736 0.462 0.831 -0.369 0.000 3.667 0.028
H62 #22 C10 #10 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028
H62 #22 C51 #14 2.686 0.466 0.840 -0.373 0.000 3.599 0.028
H62 #22 C71 #15 2.763 0.318 0.630 -0.312 0.000 3.599 0.028
H81 #23 O2 #2 3.392 -0.035 0.027 -0.062 0.000 3.325 0.035
H81 #23 C3 #3 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H81 #23 C5 #5 3.332 -0.019 0.074 -0.093 0.000 3.599 0.028
H81 #23 C6 #6 2.744 0.351 0.676 -0.326 0.000 3.599 0.028
H81 #23 N9 #9 2.746 0.440 0.801 -0.361 0.000 3.667 0.028
H81 #23 C10 #10 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028
H81 #23 C11 #11 2.732 0.373 0.708 -0.335 0.000 3.599 0.028
H81 #23 C71 #15 2.768 0.309 0.617 -0.308 0.000 3.599 0.028
H81 #23 H62 #22 2.540 0.028 0.147 -0.119 0.000 2.970 0.022
H82 #24 O2 #2 2.704 0.156 0.427 -0.271 0.000 3.325 0.035
H82 #24 C3 #3 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H82 #24 C6 #6 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028
H82 #24 N9 #9 3.437 -0.022 0.063 -0.085 0.000 3.667 0.028
H82 #24 C10 #10 2.702 0.432 0.792 -0.360 0.000 3.599 0.028
H82 #24 C11 #11 2.673 0.495 0.880 -0.385 0.000 3.599 0.028
H82 #24 C71 #15 2.753 0.334 0.653 -0.319 0.000 3.599 0.028
H101 #25 C1 #1 3.876 -0.024 0.011 -0.035 0.000 3.599 0.028
H101 #25 O2 #2 3.392 -0.035 0.027 -0.062 0.000 3.325 0.035
H101 #25 N4 #4 2.698 0.551 0.955 -0.404 0.000 3.667 0.028
H101 #25 C5 #5 3.349 -0.020 0.070 -0.090 0.000 3.599 0.028
H101 #25 C6 #6 2.779 0.292 0.591 -0.300 0.000 3.599 0.028
H101 #25 C8 #8 3.440 -0.026 0.050 -0.075 0.000 3.599 0.028
H101 #25 C31 #12 2.747 0.345 0.668 -0.323 0.000 3.599 0.028
H101 #25 C71 #15 2.765 0.315 0.625 -0.310 0.000 3.599 0.028
H101 #25 H61 #21 2.598 0.010 0.113 -0.103 0.000 2.970 0.022
H102 #26 C1 #1 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H102 #26 O2 #2 2.692 0.170 0.448 -0.278 0.000 3.325 0.035
H102 #26 N4 #4 3.408 -0.020 0.070 -0.089 0.000 3.667 0.028
H102 #26 C6 #6 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H102 #26 C8 #8 2.699 0.437 0.799 -0.362 0.000 3.599 0.028
H102 #26 C31 #12 2.691 0.455 0.824 -0.369 0.000 3.599 0.028
H102 #26 C71 #15 2.762 0.319 0.630 -0.312 0.000 3.599 0.028
H102 #26 H82 #24 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H111 #27 O2 #2 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035
H111 #27 C8 #8 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H111 #27 N9 #9 2.754 0.425 0.780 -0.354 0.000 3.667 0.028
H111 #27 N91 #16 3.198 0.015 0.150 -0.135 0.000 3.667 0.028
H111 #27 H911 #19 2.848 -0.021 0.016 -0.037 0.000 2.792 0.021
H111 #27 H81 #23 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H111 #27 H82 #24 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022
H112 #28 O2 #2 2.633 0.249 0.569 -0.321 0.000 3.325 0.035
H112 #28 C8 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H112 #28 N9 #9 2.854 0.257 0.539 -0.282 0.000 3.667 0.028
H112 #28 N91 #16 2.651 0.683 1.135 -0.452 0.000 3.667 0.028
H112 #28 H911 #19 2.462 0.005 0.101 -0.096 0.000 2.792 0.021
H112 #28 H912 #20 2.247 0.113 0.286 -0.173 0.000 2.792 0.021
H113 #29 O2 #2 2.681 0.183 0.468 -0.286 0.000 3.325 0.035
H113 #29 C8 #8 2.669 0.505 0.894 -0.389 0.000 3.599 0.028
H113 #29 N9 #9 3.454 -0.023 0.059 -0.082 0.000 3.667 0.028
H113 #29 N91 #16 3.921 -0.024 0.012 -0.036 0.000 3.667 0.028
H113 #29 H81 #23 3.016 -0.021 0.018 -0.039 0.000 2.970 0.022
H113 #29 H82 #24 2.393 0.113 0.288 -0.175 0.000 2.970 0.022
H311 #30 O2 #2 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H311 #30 N4 #4 2.753 0.426 0.781 -0.355 0.000 3.667 0.028
H311 #30 C10 #10 2.781 0.289 0.587 -0.299 0.000 3.599 0.028
H311 #30 N41 #13 3.103 0.049 0.214 -0.164 0.000 3.667 0.028
H311 #30 H101 #25 2.585 0.013 0.120 -0.107 0.000 2.970 0.022
H311 #30 H102 #26 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022
H312 #31 O2 #2 2.662 0.207 0.506 -0.299 0.000 3.325 0.035
H312 #31 N4 #4 3.454 -0.023 0.059 -0.082 0.000 3.667 0.028
H312 #31 C10 #10 2.696 0.444 0.808 -0.364 0.000 3.599 0.028
H312 #31 N41 #13 3.905 -0.024 0.012 -0.037 0.000 3.667 0.028
H312 #31 H101 #25 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022
H312 #31 H102 #26 2.429 0.085 0.244 -0.159 0.000 2.970 0.022
H313 #32 O2 #2 2.639 0.240 0.556 -0.316 0.000 3.325 0.035
H313 #32 N4 #4 2.857 0.253 0.533 -0.280 0.000 3.667 0.028
H313 #32 C10 #10 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H313 #32 N41 #13 2.635 0.731 1.200 -0.469 0.000 3.667 0.028
H711 #33 C6 #6 2.792 0.273 0.564 -0.291 0.000 3.599 0.028
H711 #33 C8 #8 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H711 #33 C10 #10 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H711 #33 H61 #21 2.564 0.019 0.132 -0.112 0.000 2.970 0.022
H711 #33 H62 #22 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022
H711 #33 H101 #25 2.578 0.015 0.123 -0.108 0.000 2.970 0.022
H711 #33 H102 #26 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022
H712 #34 C6 #6 2.785 0.283 0.578 -0.296 0.000 3.599 0.028
H712 #34 C8 #8 2.788 0.279 0.573 -0.294 0.000 3.599 0.028
H712 #34 C10 #10 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H712 #34 H61 #21 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022
H712 #34 H62 #22 2.567 0.018 0.130 -0.111 0.000 2.970 0.022
H712 #34 H81 #23 2.580 0.015 0.123 -0.108 0.000 2.970 0.022
H712 #34 H82 #24 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022
H713 #35 C6 #6 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H713 #35 C8 #8 2.787 0.281 0.576 -0.295 0.000 3.599 0.028
H713 #35 C10 #10 2.785 0.283 0.580 -0.296 0.000 3.599 0.028
H713 #35 H81 #23 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022
H713 #35 H82 #24 2.561 0.020 0.133 -0.113 0.000 2.970 0.022
H713 #35 H101 #25 3.107 -0.020 0.012 -0.032 0.000 2.970 0.022
H713 #35 H102 #26 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H511 #36 N4 #4 2.765 0.403 0.748 -0.345 0.000 3.667 0.028
H511 #36 C6 #6 2.711 0.412 0.763 -0.351 0.000 3.599 0.028
H511 #36 N9 #9 3.464 -0.024 0.057 -0.080 0.000 3.667 0.028
H511 #36 N41 #13 3.219 0.009 0.139 -0.129 0.000 3.667 0.028
H511 #36 H411 #17 2.851 -0.021 0.016 -0.037 0.000 2.792 0.021
H511 #36 H61 #21 2.459 0.066 0.213 -0.147 0.000 2.970 0.022
H511 #36 H62 #22 3.023 -0.021 0.017 -0.038 0.000 2.970 0.022
H512 #37 N4 #4 2.866 0.241 0.515 -0.274 0.000 3.667 0.028
H512 #37 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H512 #37 N9 #9 2.821 0.305 0.609 -0.304 0.000 3.667 0.028
H512 #37 N41 #13 2.698 0.552 0.956 -0.404 0.000 3.667 0.028
H512 #37 N91 #16 2.688 0.579 0.992 -0.414 0.000 3.667 0.028
H512 #37 H411 #17 2.464 0.004 0.100 -0.096 0.000 2.792 0.021
H512 #37 H412 #18 2.338 0.049 0.183 -0.134 0.000 2.792 0.021
H513 #38 N4 #4 3.474 -0.024 0.055 -0.079 0.000 3.667 0.028
H513 #38 C6 #6 2.701 0.433 0.793 -0.360 0.000 3.599 0.028
H513 #38 N9 #9 2.763 0.407 0.754 -0.347 0.000 3.667 0.028
H513 #38 N91 #16 3.329 -0.011 0.093 -0.104 0.000 3.667 0.028
H513 #38 H61 #21 3.015 -0.021 0.018 -0.039 0.000 2.970 0.022
H513 #38 H62 #22 2.443 0.076 0.230 -0.154 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N,N',N'-TETRAMETHYL-O-((E)-3-OXO-1,3-DIPHENYL-1-PROPENYL) 981051412
New Structure Name/Conformational Index: DUYPES
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O4 #1 OC=C O5 #2 O=CR N1 #3 NCN+ N2 #4 NCN+
C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR
C6 #9 CNN+ C7 #10 C=C C8 #11 C=C C9 #12 C=OR
C10 #13 CB C11 #14 CB C12 #15 CB C13 #16 CB
C14 #17 CB C15 #18 CB C16 #19 CB C17 #20 CB
C18 #21 CB C19 #22 CB C20 #23 CB C21 #24 CB
H22 #25 HC H23 #26 HC H24 #27 HC H31 #28 HC
H32 #29 HC H33 #30 HC H41 #31 HC H42 #32 HC
H43 #33 HC H51 #34 HC H52 #35 HC H53 #36 HC
H8 #37 HC H11 #38 HC H12 #39 HC H13 #40 HC
H14 #41 HC H15 #42 HC H17 #43 HC H18 #44 HC
H19 #45 HC H20 #46 HC H21 #47 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O4 #1 6 O5 #2 7 N1 #3 55 N2 #4 55
C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1
C6 #9 57 C7 #10 2 C8 #11 2 C9 #12 3
C10 #13 37 C11 #14 37 C12 #15 37 C13 #16 37
C14 #17 37 C15 #18 37 C16 #19 37 C17 #20 37
C18 #21 37 C19 #22 37 C20 #23 37 C21 #24 37
H22 #25 5 H23 #26 5 H24 #27 5 H31 #28 5
H32 #29 5 H33 #30 5 H41 #31 5 H42 #32 5
H43 #33 5 H51 #34 5 H52 #35 5 H53 #36 5
H8 #37 5 H11 #38 5 H12 #39 5 H13 #40 5
H14 #41 5 H15 #42 5 H17 #43 5 H18 #44 5
H19 #45 5 H20 #46 5 H21 #47 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O4 #1 0.000 O5 #2 0.000 N1 #3 0.500 N2 #4 0.500
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000
C14 #17 0.000 C15 #18 0.000 C16 #19 0.000 C17 #20 0.000
C18 #21 0.000 C19 #22 0.000 C20 #23 0.000 C21 #24 0.000
H22 #25 0.000 H23 #26 0.000 H24 #27 0.000 H31 #28 0.000
H32 #29 0.000 H33 #30 0.000 H41 #31 0.000 H42 #32 0.000
H43 #33 0.000 H51 #34 0.000 H52 #35 0.000 H53 #36 0.000
H8 #37 0.000 H11 #38 0.000 H12 #39 0.000 H13 #40 0.000
H14 #41 0.000 H15 #42 0.000 H17 #43 0.000 H18 #44 0.000
H19 #45 0.000 H20 #46 0.000 H21 #47 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O4 #1 -0.215 O5 #2 -0.570 N1 #3 -0.833 N2 #4 -0.833
C2 #5 0.489 C3 #6 0.489 C4 #7 0.489 C5 #8 0.489
C6 #9 0.847 C7 #10 0.048 C8 #11 -0.136 C9 #12 0.469
C10 #13 0.028 C11 #14 -0.150 C12 #15 -0.150 C13 #16 -0.150
C14 #17 -0.150 C15 #18 -0.150 C16 #19 0.086 C17 #20 -0.150
C18 #21 -0.150 C19 #22 -0.150 C20 #23 -0.150 C21 #24 -0.150
H22 #25 0.000 H23 #26 0.000 H24 #27 0.000 H31 #28 0.000
H32 #29 0.000 H33 #30 0.000 H41 #31 0.000 H42 #32 0.000
H43 #33 0.000 H51 #34 0.000 H52 #35 0.000 H53 #36 0.000
H8 #37 0.150 H11 #38 0.150 H12 #39 0.150 H13 #40 0.150
H14 #41 0.150 H15 #42 0.150 H17 #43 0.150 H18 #44 0.150
H19 #45 0.150 H20 #46 0.150 H21 #47 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 30.51995
Bond Stretching 5.16682
Angle Bending 10.35258
Out-of-Plane Bending 0.18820
Stretch-Bend 0.78718
Bond Torsion
Rotatable Bonds 19.03490
Ring Bonds 0.07121
Total Torsion 19.10611
Nonbonded
vdW Repulsion 112.41057
vdW Attraction -59.10564
Net vdW 53.30493
Electrostatic -58.38586
RMS gradient = 2.87E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O4 #1 C6 #9 6 57 0 1.346 1.330 0.016 0.120 7.128
O4 #1 C7 #10 6 2 0 1.395 1.373 0.022 0.178 5.520
O5 #2 C9 #12 7 3 0 1.225 1.222 0.003 0.007 12.950
N1 #3 C2 #5 55 1 0 1.488 1.454 0.034 0.365 4.646
N1 #3 C3 #6 55 1 0 1.467 1.454 0.013 0.059 4.646
N1 #3 C6 #9 55 57 0 1.344 1.319 0.025 0.315 7.227
N2 #4 C4 #7 55 1 0 1.468 1.454 0.014 0.064 4.646
N2 #4 C5 #8 55 1 0 1.489 1.454 0.035 0.380 4.646
N2 #4 C6 #9 55 57 0 1.344 1.319 0.025 0.311 7.227
C2 #5 H22 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H23 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #5 H24 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H31 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766
C3 #6 H32 #29 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #6 H33 #30 1 5 0 1.092 1.093 -0.001 0.001 4.766
C4 #7 H41 #31 1 5 0 1.092 1.093 -0.001 0.000 4.766
C4 #7 H42 #32 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #7 H43 #33 1 5 0 1.091 1.093 -0.002 0.001 4.766
C5 #8 H51 #34 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #8 H52 #35 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #8 H53 #36 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #10 C8 #11 2 2 0 1.347 1.333 0.014 0.132 9.505
C7 #10 C10 #13 2 37 1 1.475 1.449 0.026 0.224 5.007
C8 #11 C9 #12 2 3 1 1.487 1.468 0.019 0.113 4.565
C8 #11 H8 #37 2 5 0 1.083 1.083 0.000 0.000 5.170
C9 #12 C16 #19 3 37 1 1.488 1.457 0.031 0.298 4.488
C10 #13 C11 #14 37 37 0 1.403 1.374 0.029 0.320 5.573
C10 #13 C15 #18 37 37 0 1.401 1.374 0.027 0.276 5.573
C11 #14 C12 #15 37 37 0 1.396 1.374 0.022 0.193 5.573
C11 #14 H11 #38 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #15 C13 #16 37 37 0 1.393 1.374 0.019 0.141 5.573
C12 #15 H12 #39 37 5 0 1.088 1.084 0.004 0.005 5.306
C13 #16 C14 #17 37 37 0 1.393 1.374 0.019 0.143 5.573
C13 #16 H13 #40 37 5 0 1.088 1.084 0.004 0.005 5.306
C14 #17 C15 #18 37 37 0 1.397 1.374 0.023 0.198 5.573
C14 #17 H14 #41 37 5 0 1.087 1.084 0.003 0.005 5.306
C15 #18 H15 #42 37 5 0 1.086 1.084 0.002 0.001 5.306
C16 #19 C17 #20 37 37 0 1.401 1.374 0.027 0.280 5.573
C16 #19 C21 #24 37 37 0 1.402 1.374 0.028 0.295 5.573
C17 #20 C18 #21 37 37 0 1.396 1.374 0.022 0.181 5.573
C17 #20 H17 #43 37 5 0 1.089 1.084 0.005 0.010 5.306
C18 #21 C19 #22 37 37 0 1.393 1.374 0.019 0.145 5.573
C18 #21 H18 #44 37 5 0 1.088 1.084 0.004 0.006 5.306
C19 #22 C20 #23 37 37 0 1.394 1.374 0.020 0.160 5.573
C19 #22 H19 #45 37 5 0 1.088 1.084 0.004 0.006 5.306
C20 #23 C21 #24 37 37 0 1.398 1.374 0.024 0.214 5.573
C20 #23 H20 #46 37 5 0 1.088 1.084 0.004 0.005 5.306
C21 #24 H21 #47 37 5 0 1.085 1.084 0.001 0.000 5.306
TOTAL BOND STRAIN ENERGY = 5.1668
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C6 O4 #1 C7 57 6 2 0 121.853 114.785 7.068 1.396 1.341
C2 N1 #3 C3 1 55 1 0 115.788 119.946 -4.158 0.371 0.951
C2 N1 #3 C6 1 55 57 0 118.248 120.606 -2.358 0.093 0.751
C3 N1 #3 C6 1 55 57 0 125.828 120.606 5.222 0.433 0.751
C4 N2 #4 C5 1 55 1 0 114.698 119.946 -5.248 0.595 0.951
C4 N2 #4 C6 1 55 57 0 125.974 120.606 5.368 0.457 0.751
C5 N2 #4 C6 1 55 57 0 119.322 120.606 -1.284 0.027 0.751
N1 C2 #5 H22 55 1 5 0 109.275 108.507 0.768 0.011 0.861
N1 C2 #5 H23 55 1 5 0 109.860 108.507 1.353 0.034 0.861
N1 C2 #5 H24 55 1 5 0 110.997 108.507 2.490 0.115 0.861
H22 C2 #5 H23 5 1 5 0 110.675 108.836 1.839 0.038 0.516
H22 C2 #5 H24 5 1 5 0 108.273 108.836 -0.563 0.004 0.516
H23 C2 #5 H24 5 1 5 0 107.743 108.836 -1.093 0.014 0.516
N1 C3 #6 H31 55 1 5 0 109.681 108.507 1.174 0.026 0.861
N1 C3 #6 H32 55 1 5 0 111.101 108.507 2.594 0.125 0.861
N1 C3 #6 H33 55 1 5 0 109.957 108.507 1.450 0.039 0.861
H31 C3 #6 H32 5 1 5 0 107.276 108.836 -1.560 0.028 0.516
H31 C3 #6 H33 5 1 5 0 111.688 108.836 2.852 0.090 0.516
H32 C3 #6 H33 5 1 5 0 107.093 108.836 -1.743 0.035 0.516
N2 C4 #7 H41 55 1 5 0 109.823 108.507 1.316 0.032 0.861
N2 C4 #7 H42 55 1 5 0 110.553 108.507 2.046 0.078 0.861
N2 C4 #7 H43 55 1 5 0 110.021 108.507 1.514 0.043 0.861
H41 C4 #7 H42 5 1 5 0 108.076 108.836 -0.760 0.007 0.516
H41 C4 #7 H43 5 1 5 0 111.757 108.836 2.921 0.095 0.516
H42 C4 #7 H43 5 1 5 0 106.551 108.836 -2.285 0.060 0.516
N2 C5 #8 H51 55 1 5 0 110.039 108.507 1.532 0.044 0.861
N2 C5 #8 H52 55 1 5 0 109.344 108.507 0.837 0.013 0.861
N2 C5 #8 H53 55 1 5 0 110.553 108.507 2.046 0.078 0.861
H51 C5 #8 H52 5 1 5 0 109.033 108.836 0.197 0.000 0.516
H51 C5 #8 H53 5 1 5 0 106.911 108.836 -1.925 0.042 0.516
H52 C5 #8 H53 5 1 5 0 110.923 108.836 2.087 0.049 0.516
O4 C6 #9 N1 6 57 55 0 114.670 119.257 -4.587 0.609 1.279
O4 C6 #9 N2 6 57 55 0 115.972 119.257 -3.285 0.310 1.279
N1 C6 #9 N2 55 57 55 0 129.354 126.476 2.878 0.152 0.855
O4 C7 #10 C8 6 2 2 0 124.431 121.267 3.164 0.240 1.117
O4 C7 #10 C10 6 2 37 1 111.758 114.441 -2.683 0.193 1.198
C8 C7 #10 C10 2 2 37 1 123.785 117.508 6.277 0.494 0.598
C7 C8 #11 C9 2 2 3 1 122.778 111.297 11.481 1.449 0.545
C7 C8 #11 H8 2 2 5 0 122.603 121.004 1.599 0.030 0.535
C9 C8 #11 H8 3 2 5 1 114.441 117.291 -2.850 0.088 0.487
O5 C9 #12 C8 7 3 2 1 120.222 122.623 -2.401 0.120 0.936
O5 C9 #12 C16 7 3 37 1 121.502 119.968 1.534 0.037 0.734
C8 C9 #12 C16 2 3 37 2 118.114 112.935 5.179 0.551 0.973
C7 C10 #13 C11 2 37 37 1 120.561 119.695 0.866 0.012 0.712
C7 C10 #13 C15 2 37 37 1 120.413 119.695 0.718 0.008 0.712
C11 C10 #13 C15 37 37 37 0 118.990 119.977 -0.987 0.014 0.669
C10 C11 #14 C12 37 37 37 0 120.445 119.977 0.468 0.003 0.669
C10 C11 #14 H11 37 37 5 0 121.031 120.571 0.460 0.003 0.563
C12 C11 #14 H11 37 37 5 0 118.524 120.571 -2.047 0.052 0.563
C11 C12 #15 C13 37 37 37 0 120.052 119.977 0.075 0.000 0.669
C11 C12 #15 H12 37 37 5 0 120.151 120.571 -0.420 0.002 0.563
C13 C12 #15 H12 37 37 5 0 119.795 120.571 -0.776 0.007 0.563
C12 C13 #16 C14 37 37 37 0 119.980 119.977 0.003 0.000 0.669
C12 C13 #16 H13 37 37 5 0 120.009 120.571 -0.562 0.004 0.563
C14 C13 #16 H13 37 37 5 0 120.009 120.571 -0.562 0.004 0.563
C13 C14 #17 C15 37 37 37 0 120.094 119.977 0.117 0.000 0.669
C13 C14 #17 H14 37 37 5 0 119.768 120.571 -0.803 0.008 0.563
C15 C14 #17 H14 37 37 5 0 120.136 120.571 -0.435 0.002 0.563
C10 C15 #18 C14 37 37 37 0 120.437 119.977 0.460 0.003 0.669
C10 C15 #18 H15 37 37 5 0 120.909 120.571 0.338 0.001 0.563
C14 C15 #18 H15 37 37 5 0 118.645 120.571 -1.926 0.046 0.563
C9 C16 #19 C17 3 37 37 1 118.050 114.475 3.575 0.218 0.798
C9 C16 #19 C21 3 37 37 1 122.518 114.475 8.043 1.068 0.798
C17 C16 #19 C21 37 37 37 0 119.423 119.977 -0.554 0.005 0.669
C16 C17 #20 C18 37 37 37 0 120.325 119.977 0.348 0.002 0.669
C16 C17 #20 H17 37 37 5 0 120.454 120.571 -0.117 0.000 0.563
C18 C17 #20 H17 37 37 5 0 119.221 120.571 -1.350 0.023 0.563
C17 C18 #21 C19 37 37 37 0 119.992 119.977 0.015 0.000 0.669
C17 C18 #21 H18 37 37 5 0 119.941 120.571 -0.630 0.005 0.563
C19 C18 #21 H18 37 37 5 0 120.066 120.571 -0.505 0.003 0.563
C18 C19 #22 C20 37 37 37 0 120.069 119.977 0.092 0.000 0.669
C18 C19 #22 H19 37 37 5 0 119.816 120.571 -0.755 0.007 0.563
C20 C19 #22 H19 37 37 5 0 120.112 120.571 -0.459 0.003 0.563
C19 C20 #23 C21 37 37 37 0 120.157 119.977 0.180 0.000 0.669
C19 C20 #23 H20 37 37 5 0 119.524 120.571 -1.047 0.014 0.563
C21 C20 #23 H20 37 37 5 0 120.317 120.571 -0.254 0.001 0.563
C16 C21 #24 C20 37 37 37 0 120.028 119.977 0.051 0.000 0.669
C16 C21 #24 H21 37 37 5 0 121.791 120.571 1.220 0.018 0.563
C20 C21 #24 H21 37 37 5 0 118.170 120.571 -2.401 0.072 0.563
TOTAL ANGLE STRAIN ENERGY = 10.3526
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C6 O4 #1 C7 57 6 2 0 121.853 7.068 0.016 0.083 0.300
C7 O4 #1 C6 2 6 57 0 121.853 7.068 0.022 0.115 0.300
C2 N1 #3 C3 1 55 1 0 115.788 -4.158 0.034 -0.107 0.300
C3 N1 #3 C2 1 55 1 0 115.788 -4.158 0.013 -0.042 0.300
C2 N1 #3 C6 1 55 57 0 118.248 -2.358 0.034 -0.034 0.166
C6 N1 #3 C2 57 55 1 0 118.248 -2.358 0.025 -0.032 0.211
C3 N1 #3 C6 1 55 57 0 125.828 5.222 0.013 0.029 0.166
C6 N1 #3 C3 57 55 1 0 125.828 5.222 0.025 0.070 0.211
C4 N2 #4 C5 1 55 1 0 114.698 -5.248 0.014 -0.055 0.300
C5 N2 #4 C4 1 55 1 0 114.698 -5.248 0.035 -0.138 0.300
C4 N2 #4 C6 1 55 57 0 125.974 5.368 0.014 0.031 0.166
C6 N2 #4 C4 57 55 1 0 125.974 5.368 0.025 0.071 0.211
C5 N2 #4 C6 1 55 57 0 119.322 -1.284 0.035 -0.019 0.166
C6 N2 #4 C5 57 55 1 0 119.322 -1.284 0.025 -0.017 0.211
N1 C2 #5 H22 55 1 5 0 109.275 0.768 0.034 0.026 0.397
H22 C2 #5 N1 5 1 55 0 109.275 0.768 0.001 0.000 0.030
N1 C2 #5 H23 55 1 5 0 109.860 1.353 0.034 0.046 0.397
H23 C2 #5 N1 5 1 55 0 109.860 1.353 0.001 0.000 0.030
N1 C2 #5 H24 55 1 5 0 110.997 2.490 0.034 0.085 0.397
H24 C2 #5 N1 5 1 55 0 110.997 2.490 0.001 0.000 0.030
H22 C2 #5 H23 5 1 5 0 110.675 1.839 0.001 0.000 0.115
H23 C2 #5 H22 5 1 5 0 110.675 1.839 0.001 0.001 0.115
H22 C2 #5 H24 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H24 C2 #5 H22 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H23 C2 #5 H24 5 1 5 0 107.743 -1.093 0.001 0.000 0.115
H24 C2 #5 H23 5 1 5 0 107.743 -1.093 0.001 0.000 0.115
N1 C3 #6 H31 55 1 5 0 109.681 1.174 0.013 0.016 0.397
H31 C3 #6 N1 5 1 55 0 109.681 1.174 -0.001 0.000 0.030
N1 C3 #6 H32 55 1 5 0 111.101 2.594 0.013 0.035 0.397
H32 C3 #6 N1 5 1 55 0 111.101 2.594 0.001 0.000 0.030
N1 C3 #6 H33 55 1 5 0 109.957 1.450 0.013 0.019 0.397
H33 C3 #6 N1 5 1 55 0 109.957 1.450 -0.001 0.000 0.030
H31 C3 #6 H32 5 1 5 0 107.276 -1.560 -0.001 0.000 0.115
H32 C3 #6 H31 5 1 5 0 107.276 -1.560 0.001 -0.001 0.115
H31 C3 #6 H33 5 1 5 0 111.688 2.852 -0.001 -0.001 0.115
H33 C3 #6 H31 5 1 5 0 111.688 2.852 -0.001 -0.001 0.115
H32 C3 #6 H33 5 1 5 0 107.093 -1.743 0.001 -0.001 0.115
H33 C3 #6 H32 5 1 5 0 107.093 -1.743 -0.001 0.001 0.115
N2 C4 #7 H41 55 1 5 0 109.823 1.316 0.014 0.018 0.397
H41 C4 #7 N2 5 1 55 0 109.823 1.316 -0.001 0.000 0.030
N2 C4 #7 H42 55 1 5 0 110.553 2.046 0.014 0.029 0.397
H42 C4 #7 N2 5 1 55 0 110.553 2.046 0.002 0.000 0.030
N2 C4 #7 H43 55 1 5 0 110.021 1.514 0.014 0.021 0.397
H43 C4 #7 N2 5 1 55 0 110.021 1.514 -0.002 0.000 0.030
H41 C4 #7 H42 5 1 5 0 108.076 -0.760 -0.001 0.000 0.115
H42 C4 #7 H41 5 1 5 0 108.076 -0.760 0.002 0.000 0.115
H41 C4 #7 H43 5 1 5 0 111.757 2.921 -0.001 -0.001 0.115
H43 C4 #7 H41 5 1 5 0 111.757 2.921 -0.002 -0.001 0.115
H42 C4 #7 H43 5 1 5 0 106.551 -2.285 0.002 -0.001 0.115
H43 C4 #7 H42 5 1 5 0 106.551 -2.285 -0.002 0.001 0.115
N2 C5 #8 H51 55 1 5 0 110.039 1.532 0.035 0.053 0.397
H51 C5 #8 N2 5 1 55 0 110.039 1.532 0.002 0.000 0.030
N2 C5 #8 H52 55 1 5 0 109.344 0.837 0.035 0.029 0.397
H52 C5 #8 N2 5 1 55 0 109.344 0.837 0.000 0.000 0.030
N2 C5 #8 H53 55 1 5 0 110.553 2.046 0.035 0.071 0.397
H53 C5 #8 N2 5 1 55 0 110.553 2.046 0.001 0.000 0.030
H51 C5 #8 H52 5 1 5 0 109.033 0.197 0.002 0.000 0.115
H52 C5 #8 H51 5 1 5 0 109.033 0.197 0.000 0.000 0.115
H51 C5 #8 H53 5 1 5 0 106.911 -1.925 0.002 -0.001 0.115
H53 C5 #8 H51 5 1 5 0 106.911 -1.925 0.001 0.000 0.115
H52 C5 #8 H53 5 1 5 0 110.923 2.087 0.000 0.000 0.115
H53 C5 #8 H52 5 1 5 0 110.923 2.087 0.001 0.000 0.115
O4 C6 #9 N1 6 57 55 0 114.670 -4.587 0.016 -0.054 0.300
N1 C6 #9 O4 55 57 6 0 114.670 -4.587 0.025 -0.087 0.300
O4 C6 #9 N2 6 57 55 0 115.972 -3.285 0.016 -0.038 0.300
N2 C6 #9 O4 55 57 6 0 115.972 -3.285 0.025 -0.062 0.300
N1 C6 #9 N2 55 57 55 0 129.354 2.878 0.025 0.023 0.125
N2 C6 #9 N1 55 57 55 0 129.354 2.878 0.025 0.023 0.125
O4 C7 #10 C8 6 2 2 0 124.431 3.164 0.022 0.099 0.576
C8 C7 #10 O4 2 2 6 0 124.431 3.164 0.014 0.013 0.118
O4 C7 #10 C10 6 2 37 2 111.758 -2.683 0.022 -0.044 0.300
C10 C7 #10 O4 37 2 6 2 111.758 -2.683 0.026 -0.052 0.300
C8 C7 #10 C10 2 2 37 2 123.785 6.277 0.014 0.032 0.143
C10 C7 #10 C8 37 2 2 2 123.785 6.277 0.026 0.069 0.172
C7 C8 #11 C9 2 2 3 2 122.778 11.481 0.014 0.063 0.155
C9 C8 #11 C7 3 2 2 2 122.778 11.481 0.019 0.061 0.112
C7 C8 #11 H8 2 2 5 0 122.603 1.599 0.014 0.012 0.207
H8 C8 #11 C7 5 2 2 0 122.603 1.599 0.000 0.000 0.157
C9 C8 #11 H8 3 2 5 1 114.441 -2.850 0.019 -0.036 0.264
H8 C8 #11 C9 5 2 3 1 114.441 -2.850 0.000 0.000 0.156
O5 C9 #12 C8 7 3 2 1 120.222 -2.401 0.003 -0.013 0.794
C8 C9 #12 O5 2 3 7 1 120.222 -2.401 0.019 -0.024 0.214
O5 C9 #12 C16 7 3 37 2 121.502 1.534 0.003 0.008 0.707
C16 C9 #12 O5 37 3 7 2 121.502 1.534 0.031 0.001 0.007
C8 C9 #12 C16 2 3 37 3 118.114 5.179 0.019 0.074 0.300
C16 C9 #12 C8 37 3 2 3 118.114 5.179 0.031 0.122 0.300
C7 C10 #13 C11 2 37 37 1 120.561 0.866 0.026 0.018 0.321
C11 C10 #13 C7 37 37 2 1 120.561 0.866 0.029 0.015 0.235
C7 C10 #13 C15 2 37 37 1 120.413 0.718 0.026 0.015 0.321
C15 C10 #13 C7 37 37 2 1 120.413 0.718 0.027 0.011 0.235
C11 C10 #13 C15 37 37 37 0 118.990 -0.987 0.029 0.030 -0.411
C15 C10 #13 C11 37 37 37 0 118.990 -0.987 0.027 0.027 -0.411
C10 C11 #14 C12 37 37 37 0 120.445 0.468 0.029 -0.014 -0.411
C12 C11 #14 C10 37 37 37 0 120.445 0.468 0.022 -0.011 -0.411
C10 C11 #14 H11 37 37 5 0 121.031 0.460 0.029 0.008 0.250
H11 C11 #14 C10 5 37 37 0 121.031 0.460 0.003 0.001 0.279
C12 C11 #14 H11 37 37 5 0 118.524 -2.047 0.022 -0.029 0.250
H11 C11 #14 C12 5 37 37 0 118.524 -2.047 0.003 -0.004 0.279
C11 C12 #15 C13 37 37 37 0 120.052 0.075 0.022 -0.002 -0.411
C13 C12 #15 C11 37 37 37 0 120.052 0.075 0.019 -0.001 -0.411
C11 C12 #15 H12 37 37 5 0 120.151 -0.420 0.022 -0.006 0.250
H12 C12 #15 C11 5 37 37 0 120.151 -0.420 0.004 -0.001 0.279
C13 C12 #15 H12 37 37 5 0 119.795 -0.776 0.019 -0.009 0.250
H12 C12 #15 C13 5 37 37 0 119.795 -0.776 0.004 -0.002 0.279
C12 C13 #16 C14 37 37 37 0 119.980 0.003 0.019 0.000 -0.411
C14 C13 #16 C12 37 37 37 0 119.980 0.003 0.019 0.000 -0.411
C12 C13 #16 H13 37 37 5 0 120.009 -0.562 0.019 -0.007 0.250
H13 C13 #16 C12 5 37 37 0 120.009 -0.562 0.004 -0.001 0.279
C14 C13 #16 H13 37 37 5 0 120.009 -0.562 0.019 -0.007 0.250
H13 C13 #16 C14 5 37 37 0 120.009 -0.562 0.004 -0.001 0.279
C13 C14 #17 C15 37 37 37 0 120.094 0.117 0.019 -0.002 -0.411
C15 C14 #17 C13 37 37 37 0 120.094 0.117 0.023 -0.003 -0.411
C13 C14 #17 H14 37 37 5 0 119.768 -0.803 0.019 -0.010 0.250
H14 C14 #17 C13 5 37 37 0 119.768 -0.803 0.003 -0.002 0.279
C15 C14 #17 H14 37 37 5 0 120.136 -0.435 0.023 -0.006 0.250
H14 C14 #17 C15 5 37 37 0 120.136 -0.435 0.003 -0.001 0.279
C10 C15 #18 C14 37 37 37 0 120.437 0.460 0.027 -0.013 -0.411
C14 C15 #18 C10 37 37 37 0 120.437 0.460 0.023 -0.011 -0.411
C10 C15 #18 H15 37 37 5 0 120.909 0.338 0.027 0.006 0.250
H15 C15 #18 C10 5 37 37 0 120.909 0.338 0.002 0.000 0.279
C14 C15 #18 H15 37 37 5 0 118.645 -1.926 0.023 -0.027 0.250
H15 C15 #18 C14 5 37 37 0 118.645 -1.926 0.002 -0.002 0.279
C9 C16 #19 C17 3 37 37 1 118.050 3.575 0.031 0.050 0.179
C17 C16 #19 C9 37 37 3 1 118.050 3.575 0.027 0.053 0.217
C9 C16 #19 C21 3 37 37 1 122.518 8.043 0.031 0.113 0.179
C21 C16 #19 C9 37 37 3 1 122.518 8.043 0.028 0.122 0.217
C17 C16 #19 C21 37 37 37 0 119.423 -0.554 0.027 0.016 -0.411
C21 C16 #19 C17 37 37 37 0 119.423 -0.554 0.028 0.016 -0.411
C16 C17 #20 C18 37 37 37 0 120.325 0.348 0.027 -0.010 -0.411
C18 C17 #20 C16 37 37 37 0 120.325 0.348 0.022 -0.008 -0.411
C16 C17 #20 H17 37 37 5 0 120.454 -0.117 0.027 -0.002 0.250
H17 C17 #20 C16 5 37 37 0 120.454 -0.117 0.005 0.000 0.279
C18 C17 #20 H17 37 37 5 0 119.221 -1.350 0.022 -0.018 0.250
H17 C17 #20 C18 5 37 37 0 119.221 -1.350 0.005 -0.005 0.279
C17 C18 #21 C19 37 37 37 0 119.992 0.015 0.022 0.000 -0.411
C19 C18 #21 C17 37 37 37 0 119.992 0.015 0.019 0.000 -0.411
C17 C18 #21 H18 37 37 5 0 119.941 -0.630 0.022 -0.009 0.250
H18 C18 #21 C17 5 37 37 0 119.941 -0.630 0.004 -0.002 0.279
C19 C18 #21 H18 37 37 5 0 120.066 -0.505 0.019 -0.006 0.250
H18 C18 #21 C19 5 37 37 0 120.066 -0.505 0.004 -0.001 0.279
C18 C19 #22 C20 37 37 37 0 120.069 0.092 0.019 -0.002 -0.411
C20 C19 #22 C18 37 37 37 0 120.069 0.092 0.020 -0.002 -0.411
C18 C19 #22 H19 37 37 5 0 119.816 -0.755 0.019 -0.009 0.250
H19 C19 #22 C18 5 37 37 0 119.816 -0.755 0.004 -0.002 0.279
C20 C19 #22 H19 37 37 5 0 120.112 -0.459 0.020 -0.006 0.250
H19 C19 #22 C20 5 37 37 0 120.112 -0.459 0.004 -0.001 0.279
C19 C20 #23 C21 37 37 37 0 120.157 0.180 0.020 -0.004 -0.411
C21 C20 #23 C19 37 37 37 0 120.157 0.180 0.024 -0.004 -0.411
C19 C20 #23 H20 37 37 5 0 119.524 -1.047 0.020 -0.013 0.250
H20 C20 #23 C19 5 37 37 0 119.524 -1.047 0.004 -0.003 0.279
C21 C20 #23 H20 37 37 5 0 120.317 -0.254 0.024 -0.004 0.250
H20 C20 #23 C21 5 37 37 0 120.317 -0.254 0.004 -0.001 0.279
C16 C21 #24 C20 37 37 37 0 120.028 0.051 0.028 -0.001 -0.411
C20 C21 #24 C16 37 37 37 0 120.028 0.051 0.024 -0.001 -0.411
C16 C21 #24 H21 37 37 5 0 121.791 1.220 0.028 0.021 0.250
H21 C21 #24 C16 5 37 37 0 121.791 1.220 0.001 0.001 0.279
C20 C21 #24 H21 37 37 5 0 118.170 -2.401 0.024 -0.036 0.250
H21 C21 #24 C20 5 37 37 0 118.170 -2.401 0.001 -0.001 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7872
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C3 C6 #9 1 55 1 57 3.512 0.005 0.020
C2 N1 C6 C3 #6 1 55 57 1 -3.590 0.006 0.020
C3 N1 C6 C2 #5 1 55 57 1 3.901 0.007 0.020
C4 N2 C5 C6 #9 1 55 1 57 0.758 0.000 0.020
C4 N2 C6 C5 #8 1 55 57 1 -0.852 0.000 0.020
C5 N2 C6 C4 #7 1 55 57 1 0.790 0.000 0.020
O4 C6 N1 N2 #4 6 57 55 55 0.636 0.001 0.080
O4 C6 N2 N1 #3 6 57 55 55 -0.643 0.001 0.080
N1 C6 N2 O4 #1 55 57 55 6 0.748 0.001 0.080
O4 C7 C8 C10 #13 6 2 2 37 -1.685 0.001 0.020
O4 C7 C10 C8 #11 6 2 37 2 1.496 0.001 0.020
C8 C7 C10 O4 #1 2 2 37 6 -1.672 0.001 0.020
C7 C8 C9 H8 #37 2 2 3 5 -4.307 0.005 0.012
C7 C8 H8 C9 #12 2 2 5 3 4.298 0.005 0.012
C9 C8 H8 C7 #10 3 2 5 2 -3.977 0.004 0.012
O5 C9 C8 C16 #19 7 3 2 37 4.021 0.046 0.130
O5 C9 C16 C8 #11 7 3 37 2 -4.076 0.047 0.130
C8 C9 C16 O5 #2 2 3 37 7 3.940 0.044 0.130
C7 C10 C11 C15 #18 2 37 37 37 -1.922 0.003 0.031
C7 C10 C15 C11 #14 2 37 37 37 1.919 0.003 0.031
C11 C10 C15 C7 #10 37 37 37 2 -1.892 0.002 0.031
C10 C11 C12 H11 #38 37 37 37 5 -0.335 0.000 0.015
C10 C11 H11 C12 #15 37 37 5 37 0.337 0.000 0.015
C12 C11 H11 C10 #13 37 37 5 37 -0.329 0.000 0.015
C11 C12 C13 H12 #39 37 37 37 5 -0.403 0.000 0.015
C11 C12 H12 C13 #16 37 37 5 37 0.404 0.000 0.015
C13 C12 H12 C11 #14 37 37 5 37 -0.402 0.000 0.015
C12 C13 C14 H13 #40 37 37 37 5 -0.466 0.000 0.015
C12 C13 H13 C14 #17 37 37 5 37 0.466 0.000 0.015
C14 C13 H13 C12 #15 37 37 5 37 -0.466 0.000 0.015
C13 C14 C15 H14 #41 37 37 37 5 -0.513 0.000 0.015
C13 C14 H14 C15 #18 37 37 5 37 0.511 0.000 0.015
C15 C14 H14 C13 #16 37 37 5 37 -0.513 0.000 0.015
C10 C15 C14 H15 #42 37 37 37 5 0.899 0.000 0.015
C10 C15 H15 C14 #17 37 37 5 37 -0.903 0.000 0.015
C14 C15 H15 C10 #13 37 37 5 37 0.883 0.000 0.015
C9 C16 C17 C21 #24 3 37 37 37 0.927 0.001 0.027
C9 C16 C21 C17 #20 3 37 37 37 -0.970 0.001 0.027
C17 C16 C21 C9 #12 37 37 37 3 0.940 0.001 0.027
C16 C17 C18 H17 #43 37 37 37 5 -0.122 0.000 0.015
C16 C17 H17 C18 #21 37 37 5 37 0.122 0.000 0.015
C18 C17 H17 C16 #19 37 37 5 37 -0.121 0.000 0.015
C17 C18 C19 H18 #44 37 37 37 5 -0.309 0.000 0.015
C17 C18 H18 C19 #22 37 37 5 37 0.308 0.000 0.015
C19 C18 H18 C17 #20 37 37 5 37 -0.309 0.000 0.015
C18 C19 C20 H19 #45 37 37 37 5 -0.502 0.000 0.015
C18 C19 H19 C20 #23 37 37 5 37 0.501 0.000 0.015
C20 C19 H19 C18 #21 37 37 5 37 -0.502 0.000 0.015
C19 C20 C21 H20 #46 37 37 37 5 -0.484 0.000 0.015
C19 C20 H20 C21 #24 37 37 5 37 0.481 0.000 0.015
C21 C20 H20 C19 #22 37 37 5 37 -0.485 0.000 0.015
C16 C21 C20 H21 #47 37 37 37 5 1.031 0.000 0.015
C16 C21 H21 C20 #23 37 37 5 37 -1.051 0.000 0.015
C20 C21 H21 C16 #19 37 37 5 37 1.013 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1882
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O4 C6 #9 N1 #3 C2 6 57 55 1 0 -1.901 0.011 0.000 10.000 0.000
O4 C6 #9 N1 #3 C3 6 57 55 1 0 -177.472 0.019 0.000 10.000 0.000
O4 C6 #9 N2 #4 C4 6 57 55 1 0 -174.226 0.101 0.000 10.000 0.000
O4 C6 #9 N2 #4 C5 6 57 55 1 0 6.750 0.138 0.000 10.000 0.000
O4 C7 #10 C8 #11 C9 6 2 2 3 0 -172.795 0.189 0.000 12.000 0.000
O4 C7 #10 C8 #11 H8 6 2 2 5 0 2.090 0.016 0.000 12.000 0.000
O4 C7 #10 C10 #13 C11 6 2 37 37 1 -115.091 1.640 0.000 2.000 0.000
O4 C7 #10 C10 #13 C15 6 2 37 37 1 62.680 1.579 0.000 2.000 0.000
O5 C9 #12 C8 #11 C7 7 3 2 2 1 48.942 1.425 0.362 1.978 0.000
O5 C9 #12 C8 #11 H8 7 3 2 5 1 -126.326 1.328 0.000 2.046 0.000
O5 C9 #12 C16 #19 C17 7 3 37 37 1 11.739 0.093 0.000 2.256 0.000
O5 C9 #12 C16 #19 C21 7 3 37 37 1 -167.161 0.111 0.000 2.256 0.000
N1 C6 #9 O4 #1 C7 55 57 6 2 0 -98.729 3.517 0.000 3.600 0.000
N1 C6 #9 N2 #4 C4 55 57 55 1 0 6.605 -0.267 -0.428 12.044 0.000
N1 C6 #9 N2 #4 C5 55 57 55 1 0 -172.418 0.208 -0.428 12.044 0.000
N2 C6 #9 O4 #1 C7 55 57 6 2 0 81.979 3.530 0.000 3.600 0.000
N2 C6 #9 N1 #3 C2 55 57 55 1 0 177.277 0.027 -0.428 12.044 0.000
N2 C6 #9 N1 #3 C3 55 57 55 1 0 1.705 -0.417 -0.428 12.044 0.000
C2 N1 #3 C3 #6 H31 1 55 1 5 0 115.410 0.000 0.000 0.000 0.000
C2 N1 #3 C3 #6 H32 1 55 1 5 0 -3.020 0.000 0.000 0.000 0.000
C2 N1 #3 C3 #6 H33 1 55 1 5 0 -121.399 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #5 H22 1 55 1 5 0 -113.683 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #5 H23 1 55 1 5 0 124.716 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #5 H24 1 55 1 5 0 5.658 0.000 0.000 0.000 0.000
C4 N2 #4 C5 #8 H51 1 55 1 5 0 -23.998 0.000 0.000 0.000 0.000
C4 N2 #4 C5 #8 H52 1 55 1 5 0 95.733 0.000 0.000 0.000 0.000
C4 N2 #4 C5 #8 H53 1 55 1 5 0 -141.866 0.000 0.000 0.000 0.000
C5 N2 #4 C4 #7 H41 1 55 1 5 0 106.335 0.000 0.000 0.000 0.000
C5 N2 #4 C4 #7 H42 1 55 1 5 0 -12.835 0.000 0.000 0.000 0.000
C5 N2 #4 C4 #7 H43 1 55 1 5 0 -130.250 0.000 0.000 0.000 0.000
C6 O4 #1 C7 #10 C8 57 6 2 2 0 2.451 0.006 0.000 3.100 0.000
C6 O4 #1 C7 #10 C10 57 6 2 37 2 -179.364 0.000 0.000 3.600 0.000
C6 N1 #3 C2 #5 H22 57 55 1 5 0 70.304 -0.058 0.000 -0.058 -0.092
C6 N1 #3 C2 #5 H23 57 55 1 5 0 -51.297 -0.040 0.000 -0.058 -0.092
C6 N1 #3 C2 #5 H24 57 55 1 5 0 -170.355 -0.007 0.000 -0.058 -0.092
C6 N1 #3 C3 #6 H31 57 55 1 5 0 -68.922 -0.055 0.000 -0.058 -0.092
C6 N1 #3 C3 #6 H32 57 55 1 5 0 172.647 -0.004 0.000 -0.058 -0.092
C6 N1 #3 C3 #6 H33 57 55 1 5 0 54.268 -0.040 0.000 -0.058 -0.092
C6 N2 #4 C4 #7 H41 57 55 1 5 0 -72.728 -0.063 0.000 -0.058 -0.092
C6 N2 #4 C4 #7 H42 57 55 1 5 0 168.102 -0.011 0.000 -0.058 -0.092
C6 N2 #4 C4 #7 H43 57 55 1 5 0 50.687 -0.040 0.000 -0.058 -0.092
C6 N2 #4 C5 #8 H51 57 55 1 5 0 155.132 -0.044 0.000 -0.058 -0.092
C6 N2 #4 C5 #8 H52 57 55 1 5 0 -85.137 -0.092 0.000 -0.058 -0.092
C6 N2 #4 C5 #8 H53 57 55 1 5 0 37.264 -0.050 0.000 -0.058 -0.092
C7 C8 #11 C9 #12 C16 2 2 3 37 1 -135.618 1.223 0.000 2.500 0.000
C7 C10 #13 C11 #14 C12 2 37 37 37 0 178.389 0.006 0.000 7.000 0.000
C7 C10 #13 C11 #14 H11 2 37 37 5 0 -2.002 0.009 0.000 7.000 0.000
C7 C10 #13 C15 #18 C14 2 37 37 37 0 -178.374 0.006 0.000 7.000 0.000
C7 C10 #13 C15 #18 H15 2 37 37 5 0 2.674 0.015 0.000 7.000 0.000
C8 C7 #10 C10 #13 C11 2 2 37 37 1 63.108 1.229 0.000 1.542 0.434
C8 C7 #10 C10 #13 C15 2 2 37 37 1 -119.120 1.611 0.000 1.542 0.434
C8 C9 #12 C16 #19 C17 2 3 37 37 1 -163.639 0.198 0.000 2.500 0.000
C8 C9 #12 C16 #19 C21 2 3 37 37 1 17.461 0.225 0.000 2.500 0.000
C9 C8 #11 C7 #10 C10 3 2 2 37 0 9.232 0.309 0.000 12.000 0.000
C9 C16 #19 C17 #20 C18 3 37 37 37 0 -179.830 0.000 0.000 7.000 0.000
C9 C16 #19 C17 #20 H17 3 37 37 5 0 0.029 0.000 0.000 7.000 0.000
C9 C16 #19 C21 #24 C20 3 37 37 37 0 179.729 0.000 0.000 7.000 0.000
C9 C16 #19 C21 #24 H21 3 37 37 5 0 0.943 0.002 0.000 7.000 0.000
C10 C7 #10 C8 #11 H8 37 2 2 5 0 -175.882 0.062 0.000 12.000 0.000
C10 C11 #14 C12 #15 C13 37 37 37 37 0 -0.318 0.000 0.000 7.000 0.000
C10 C11 #14 C12 #15 H12 37 37 37 5 0 179.215 0.001 0.000 7.000 0.000
C10 C15 #18 C14 #17 C13 37 37 37 37 0 0.282 0.000 0.000 7.000 0.000
C10 C15 #18 C14 #17 H14 37 37 37 5 0 -179.124 0.002 0.000 7.000 0.000
C11 C10 #13 C15 #18 C14 37 37 37 37 0 -0.568 0.001 0.000 7.000 0.000
C11 C10 #13 C15 #18 H15 37 37 37 5 0 -179.520 0.000 0.000 7.000 0.000
C11 C12 #15 C13 #16 C14 37 37 37 37 0 0.024 0.000 0.000 7.000 0.000
C11 C12 #15 C13 #16 H13 37 37 37 5 0 179.486 0.001 0.000 7.000 0.000
C12 C11 #14 C10 #13 C15 37 37 37 37 0 0.586 0.001 0.000 7.000 0.000
C12 C13 #16 C14 #17 C15 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000
C12 C13 #16 C14 #17 H14 37 37 37 5 0 179.403 0.001 0.000 7.000 0.000
C13 C12 #15 C11 #14 H11 37 37 37 5 0 -179.937 0.000 0.000 7.000 0.000
C13 C14 #17 C15 #18 H15 37 37 37 5 0 179.258 0.001 0.000 7.000 0.000
C14 C13 #16 C12 #15 H12 37 37 37 5 0 -179.511 0.001 0.000 7.000 0.000
C15 C10 #13 C11 #14 H11 37 37 37 5 0 -179.805 0.000 0.000 7.000 0.000
C15 C14 #17 C13 #16 H13 37 37 37 5 0 -179.468 0.001 0.000 7.000 0.000
C16 C9 #12 C8 #11 H8 37 3 2 5 1 49.113 1.429 0.000 2.500 0.000
C16 C17 #20 C18 #21 C19 37 37 37 37 0 0.347 0.000 0.000 7.000 0.000
C16 C17 #20 C18 #21 H18 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000
C16 C21 #24 C20 #23 C19 37 37 37 37 0 -0.248 0.000 0.000 7.000 0.000
C16 C21 #24 C20 #23 H20 37 37 37 5 0 -179.687 0.000 0.000 7.000 0.000
C17 C16 #19 C21 #24 C20 37 37 37 37 0 0.843 0.002 0.000 7.000 0.000
C17 C16 #19 C21 #24 H21 37 37 37 5 0 -177.943 0.009 0.000 7.000 0.000
C17 C18 #21 C19 #22 C20 37 37 37 37 0 0.257 0.000 0.000 7.000 0.000
C17 C18 #21 C19 #22 H19 37 37 37 5 0 179.679 0.000 0.000 7.000 0.000
C18 C17 #20 C16 #19 C21 37 37 37 37 0 -0.895 0.002 0.000 7.000 0.000
C18 C19 #22 C20 #23 C21 37 37 37 37 0 -0.306 0.000 0.000 7.000 0.000
C18 C19 #22 C20 #23 H20 37 37 37 5 0 179.137 0.002 0.000 7.000 0.000
C19 C18 #21 C17 #20 H17 37 37 37 5 0 -179.513 0.001 0.000 7.000 0.000
C19 C20 #23 C21 #24 H21 37 37 37 5 0 178.582 0.004 0.000 7.000 0.000
C20 C19 #22 C18 #21 H18 37 37 37 5 0 -179.386 0.001 0.000 7.000 0.000
C21 C16 #19 C17 #20 H17 37 37 37 5 0 178.964 0.002 0.000 7.000 0.000
C21 C20 #23 C19 #22 H19 37 37 37 5 0 -179.726 0.000 0.000 7.000 0.000
H11 C11 #14 C12 #15 H12 5 37 37 5 0 -0.404 0.000 0.000 7.000 0.000
H12 C12 #15 C13 #16 H13 5 37 37 5 0 -0.049 0.000 0.000 7.000 0.000
H13 C13 #16 C14 #17 H14 5 37 37 5 0 -0.059 0.000 0.000 7.000 0.000
H14 C14 #17 C15 #18 H15 5 37 37 5 0 -0.149 0.000 0.000 7.000 0.000
H17 C17 #20 C18 #21 H18 5 37 37 5 0 0.131 0.000 0.000 7.000 0.000
H18 C18 #21 C19 #22 H19 5 37 37 5 0 0.035 0.000 0.000 7.000 0.000
H19 C19 #22 C20 #23 H20 5 37 37 5 0 -0.282 0.000 0.000 7.000 0.000
H20 C20 #23 C21 #24 H21 5 37 37 5 0 -0.857 0.002 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 19.1061
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.954 53.305 112.411 -59.106 -58.386 19.035
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O4 #1 2.612 2.687 4.140 -1.453 -9.833 3.771 0.068
C2 #5 N2 #4 3.733 -0.067 0.091 -0.158 -26.857 3.819 0.068
C3 #6 O4 #1 3.669 -0.066 0.096 -0.162 -7.038 3.771 0.068
C3 #6 N2 #4 3.059 0.396 0.971 -0.575 -32.675 3.819 0.068
C4 #7 O4 #1 3.681 -0.067 0.092 -0.159 -7.015 3.771 0.068
C4 #7 N1 #3 3.065 0.383 0.952 -0.569 -32.616 3.819 0.068
C4 #7 C2 #5 4.542 -0.043 0.010 -0.053 17.326 3.938 0.068
C4 #7 C3 #6 2.977 0.948 1.777 -0.829 26.282 3.938 0.068
C5 #8 O4 #1 2.668 2.135 3.405 -1.269 -9.630 3.771 0.068
C5 #8 N1 #3 3.742 -0.067 0.088 -0.156 -26.796 3.819 0.068
C5 #8 C3 #6 4.533 -0.043 0.011 -0.054 17.362 3.938 0.068
C7 #10 O5 #2 2.975 0.796 1.518 -0.722 -2.266 3.916 0.061
C7 #10 N1 #3 3.212 0.320 0.832 -0.513 -3.073 3.975 0.064
C7 #10 N2 #4 3.097 0.585 1.233 -0.648 -3.185 3.975 0.064
C7 #10 C2 #5 3.350 0.237 0.712 -0.475 2.309 4.075 0.067
C7 #10 C3 #6 4.582 -0.047 0.014 -0.062 1.695 4.075 0.067
C7 #10 C4 #7 4.438 -0.054 0.022 -0.076 1.749 4.075 0.067
C7 #10 C5 #8 3.198 0.541 1.181 -0.640 2.417 4.075 0.067
C8 #11 N1 #3 3.541 -0.002 0.271 -0.273 10.451 3.975 0.064
C8 #11 N2 #4 3.337 0.141 0.542 -0.401 11.079 3.975 0.064
C8 #11 C2 #5 3.854 -0.057 0.135 -0.192 -5.647 4.075 0.067
C8 #11 C3 #6 4.676 -0.043 0.011 -0.054 -4.664 4.075 0.067
C8 #11 C4 #7 4.396 -0.056 0.025 -0.081 -4.958 4.075 0.067
C8 #11 C5 #8 3.571 0.026 0.341 -0.314 -6.087 4.075 0.067
C8 #11 C6 #9 2.867 2.093 3.332 -1.239 -9.804 4.055 0.066
C9 #12 O4 #1 3.793 -0.067 0.069 -0.136 -6.531 3.799 0.067
C9 #12 C6 #9 4.346 -0.052 0.019 -0.071 30.023 3.938 0.068
C10 #13 O5 #2 3.045 0.572 1.195 -0.622 -1.737 3.916 0.061
C10 #13 N1 #3 4.415 -0.048 0.016 -0.064 -1.760 3.975 0.064
C10 #13 N2 #4 4.354 -0.051 0.020 -0.071 -1.785 3.975 0.064
C10 #13 C2 #5 4.209 -0.064 0.044 -0.108 1.084 4.075 0.067
C10 #13 C5 #8 4.139 -0.066 0.054 -0.120 1.102 4.075 0.067
C10 #13 C6 #9 3.653 -0.018 0.243 -0.261 1.618 4.055 0.066
C10 #13 C9 #12 2.979 1.529 2.577 -1.048 1.096 4.095 0.067
C11 #14 O4 #1 3.432 0.034 0.340 -0.306 2.303 3.936 0.063
C11 #14 O5 #2 3.463 0.008 0.279 -0.271 8.081 3.916 0.061
C11 #14 C2 #5 4.540 -0.049 0.016 -0.065 -5.313 4.075 0.067
C11 #14 C6 #9 4.652 -0.043 0.011 -0.054 -8.971 4.055 0.066
C11 #14 C8 #11 3.181 0.908 1.720 -0.812 1.568 4.193 0.068
C11 #14 C9 #12 3.304 0.342 0.881 -0.539 -6.971 4.095 0.067
C12 #15 O5 #2 4.311 -0.047 0.017 -0.065 6.511 3.916 0.061
C12 #15 C7 #10 3.781 -0.020 0.246 -0.266 -0.471 4.193 0.068
C12 #15 C8 #11 4.509 -0.058 0.026 -0.084 1.482 4.193 0.068
C12 #15 C9 #12 4.428 -0.056 0.024 -0.080 -5.221 4.095 0.067
C13 #16 C7 #10 4.279 -0.066 0.052 -0.119 -0.556 4.193 0.068
C13 #16 C10 #13 2.805 3.821 5.631 -1.809 -0.372 4.193 0.068
C14 #17 O4 #1 4.291 -0.051 0.020 -0.071 2.464 3.936 0.063
C14 #17 O5 #2 4.454 -0.041 0.011 -0.052 6.304 3.916 0.061
C14 #17 C7 #10 3.779 -0.019 0.248 -0.267 -0.471 4.193 0.068
C14 #17 C8 #11 4.779 -0.045 0.012 -0.057 1.399 4.193 0.068
C14 #17 C11 #14 2.789 4.045 5.923 -1.878 1.974 4.193 0.068
C15 #18 O4 #1 2.999 0.787 1.517 -0.729 2.630 3.936 0.063
C15 #18 O5 #2 3.640 -0.043 0.153 -0.196 7.695 3.916 0.061
C15 #18 C5 #8 4.095 -0.066 0.062 -0.129 -5.882 4.075 0.067
C15 #18 C6 #9 4.276 -0.060 0.033 -0.093 -9.751 4.055 0.066
C15 #18 C8 #11 3.554 0.115 0.513 -0.398 1.406 4.193 0.068
C15 #18 C9 #12 3.957 -0.064 0.103 -0.167 -5.835 4.095 0.067
C15 #18 C12 #15 2.790 4.030 5.903 -1.873 1.973 4.193 0.068
C16 #19 C7 #10 3.694 0.017 0.326 -0.310 0.277 4.193 0.068
C16 #19 C10 #13 4.205 -0.068 0.065 -0.133 0.191 4.193 0.068
C16 #19 C11 #14 4.154 -0.068 0.076 -0.144 -1.021 4.193 0.068
C17 #20 O5 #2 2.803 1.675 2.731 -1.055 7.462 3.916 0.061
C17 #20 C8 #11 3.804 -0.027 0.229 -0.256 1.314 4.193 0.068
C18 #21 O5 #2 4.196 -0.053 0.025 -0.077 6.687 3.916 0.061
C18 #21 C9 #12 3.770 -0.041 0.189 -0.230 -4.590 4.095 0.067
C19 #22 C9 #12 4.287 -0.062 0.037 -0.099 -5.391 4.095 0.067
C19 #22 C16 #19 2.800 3.893 5.724 -1.831 -1.130 4.193 0.068
C20 #23 C8 #11 4.359 -0.064 0.041 -0.105 1.532 4.193 0.068
C20 #23 C9 #12 3.807 -0.048 0.167 -0.215 -4.546 4.095 0.067
C20 #23 C17 #20 2.790 4.030 5.903 -1.873 1.973 4.193 0.068
C21 #24 O5 #2 3.633 -0.042 0.156 -0.198 5.781 3.916 0.061
C21 #24 C7 #10 4.049 -0.065 0.106 -0.170 -0.587 4.193 0.068
C21 #24 C8 #11 2.970 2.109 3.369 -1.260 1.678 4.193 0.068
C21 #24 C10 #13 4.729 -0.047 0.014 -0.062 -0.296 4.193 0.068
C21 #24 C11 #14 4.530 -0.057 0.025 -0.082 1.631 4.193 0.068
C21 #24 C18 #21 2.795 3.962 5.814 -1.852 1.970 4.193 0.068
H22 #25 O4 #1 2.705 0.154 0.424 -0.270 0.000 3.325 0.035
H22 #25 C3 #6 3.177 0.005 0.132 -0.126 0.000 3.599 0.028
H22 #25 C6 #9 2.797 0.234 0.511 -0.277 0.000 3.563 0.029
H22 #25 C7 #10 2.956 0.222 0.470 -0.247 0.000 3.793 0.025
H22 #25 C8 #11 3.259 0.027 0.159 -0.132 0.000 3.793 0.025
H22 #25 C10 #13 3.768 -0.025 0.027 -0.051 0.000 3.793 0.025
H22 #25 C11 #14 3.879 -0.024 0.018 -0.042 0.000 3.793 0.025
H23 #26 O4 #1 2.481 0.586 1.056 -0.469 0.000 3.325 0.035
H23 #26 C3 #6 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H23 #26 C6 #9 2.677 0.437 0.803 -0.366 0.000 3.563 0.029
H23 #26 C7 #10 3.376 -0.001 0.104 -0.105 0.000 3.793 0.025
H23 #26 C10 #13 3.924 -0.023 0.016 -0.039 0.000 3.793 0.025
H24 #27 C3 #6 2.539 0.912 1.446 -0.535 0.000 3.599 0.028
H24 #27 C6 #9 3.341 -0.023 0.065 -0.088 0.000 3.563 0.029
H31 #28 N2 #4 3.183 -0.025 0.078 -0.103 0.000 3.409 0.033
H31 #28 C2 #5 3.193 0.001 0.124 -0.122 0.000 3.599 0.028
H31 #28 C4 #7 2.811 0.246 0.524 -0.278 0.000 3.599 0.028
H31 #28 C6 #9 2.883 0.139 0.367 -0.227 0.000 3.563 0.029
H32 #29 C2 #5 2.530 0.948 1.495 -0.547 0.000 3.599 0.028
H32 #29 C6 #9 3.384 -0.025 0.055 -0.081 0.000 3.563 0.029
H32 #29 H24 #27 2.088 0.728 1.148 -0.420 0.000 2.970 0.022
H33 #30 N2 #4 3.027 0.001 0.143 -0.142 0.000 3.409 0.033
H33 #30 C2 #5 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028
H33 #30 C4 #7 2.706 0.423 0.779 -0.356 0.000 3.599 0.028
H33 #30 C6 #9 2.799 0.231 0.506 -0.275 0.000 3.563 0.029
H41 #31 N1 #3 3.213 -0.027 0.069 -0.097 0.000 3.409 0.033
H41 #31 C3 #6 2.843 0.207 0.466 -0.259 0.000 3.599 0.028
H41 #31 C5 #8 3.118 0.022 0.165 -0.143 0.000 3.599 0.028
H41 #31 C6 #9 2.912 0.115 0.329 -0.213 0.000 3.563 0.029
H41 #31 H31 #28 2.925 -0.021 0.026 -0.048 0.000 2.970 0.022
H41 #31 H33 #30 2.187 0.424 0.737 -0.312 0.000 2.970 0.022
H42 #32 C5 #8 2.510 1.033 1.608 -0.575 0.000 3.599 0.028
H42 #32 C6 #9 3.376 -0.025 0.057 -0.082 0.000 3.563 0.029
H43 #33 N1 #3 3.019 0.003 0.148 -0.145 0.000 3.409 0.033
H43 #33 C3 #6 2.685 0.469 0.843 -0.374 0.000 3.599 0.028
H43 #33 C5 #8 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028
H43 #33 C6 #9 2.783 0.252 0.538 -0.286 0.000 3.563 0.029
H43 #33 H31 #28 2.138 0.556 0.917 -0.361 0.000 2.970 0.022
H43 #33 H33 #30 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022
H51 #34 C4 #7 2.543 0.895 1.424 -0.529 0.000 3.599 0.028
H51 #34 C6 #9 3.314 -0.021 0.072 -0.092 0.000 3.563 0.029
H51 #34 H41 #31 3.012 -0.021 0.018 -0.039 0.000 2.970 0.022
H51 #34 H42 #32 2.181 0.439 0.756 -0.318 0.000 2.970 0.022
H52 #35 O4 #1 2.937 0.006 0.164 -0.158 0.000 3.325 0.035
H52 #35 C4 #7 3.031 0.057 0.228 -0.171 0.000 3.599 0.028
H52 #35 C6 #9 2.920 0.109 0.319 -0.210 0.000 3.563 0.029
H52 #35 C7 #10 2.963 0.215 0.459 -0.244 0.000 3.793 0.025
H52 #35 C8 #11 3.040 0.141 0.348 -0.207 0.000 3.793 0.025
H52 #35 C9 #12 3.886 -0.024 0.011 -0.035 0.000 3.633 0.027
H52 #35 C10 #13 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025
H52 #35 C15 #18 3.907 -0.024 0.017 -0.041 0.000 3.793 0.025
H52 #35 H42 #32 2.905 -0.021 0.029 -0.050 0.000 2.970 0.022
H53 #36 O4 #1 2.419 0.805 1.358 -0.553 0.000 3.325 0.035
H53 #36 C4 #7 3.340 -0.020 0.072 -0.091 0.000 3.599 0.028
H53 #36 C6 #9 2.630 0.549 0.959 -0.410 0.000 3.563 0.029
H53 #36 C7 #10 3.076 0.114 0.305 -0.191 0.000 3.793 0.025
H53 #36 C8 #11 3.826 -0.024 0.022 -0.046 0.000 3.793 0.025
H53 #36 C10 #13 3.690 -0.024 0.035 -0.059 0.000 3.793 0.025
H53 #36 C15 #18 3.393 -0.003 0.098 -0.102 0.000 3.793 0.025
H8 #37 O4 #1 2.730 0.129 0.383 -0.254 -2.885 3.325 0.035
H8 #37 O5 #2 3.137 -0.033 0.064 -0.097 -6.683 3.280 0.036
H8 #37 N1 #3 3.148 -0.021 0.089 -0.110 -12.979 3.409 0.033
H8 #37 N2 #4 2.950 0.027 0.195 -0.168 -13.838 3.409 0.033
H8 #37 C2 #5 3.747 -0.026 0.017 -0.043 6.422 3.599 0.028
H8 #37 C4 #7 3.715 -0.027 0.019 -0.046 6.476 3.599 0.028
H8 #37 C5 #8 3.506 -0.027 0.039 -0.067 6.858 3.599 0.028
H8 #37 C6 #9 2.630 0.551 0.962 -0.411 15.741 3.563 0.029
H8 #37 C10 #13 3.483 -0.014 0.072 -0.086 0.300 3.793 0.025
H8 #37 C16 #19 2.820 0.429 0.764 -0.335 1.122 3.793 0.025
H8 #37 C21 #24 2.944 0.236 0.490 -0.254 -2.495 3.793 0.025
H8 #37 H52 #35 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022
H11 #38 C7 #10 2.734 0.624 1.032 -0.408 0.648 3.793 0.025
H11 #38 C8 #11 3.089 0.106 0.292 -0.187 -2.152 3.793 0.025
H11 #38 C9 #12 3.166 0.016 0.150 -0.134 7.270 3.633 0.027
H11 #38 C13 #16 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H11 #38 C14 #17 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H11 #38 C15 #18 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H11 #38 C16 #19 3.657 -0.023 0.039 -0.062 1.158 3.793 0.025
H11 #38 C21 #24 3.762 -0.025 0.027 -0.052 -1.960 3.793 0.025
H12 #39 C10 #13 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H12 #39 C14 #17 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H12 #39 C15 #18 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H12 #39 H11 #38 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H13 #40 C10 #13 3.893 -0.024 0.018 -0.041 0.359 3.793 0.025
H13 #40 C11 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #40 C15 #18 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #40 H12 #39 2.478 0.055 0.196 -0.140 2.217 2.970 0.022
H14 #41 C10 #13 3.413 -0.006 0.092 -0.098 0.306 3.793 0.025
H14 #41 C11 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H14 #41 C12 #15 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H14 #41 H13 #40 2.477 0.056 0.196 -0.140 2.217 2.970 0.022
H15 #42 O4 #1 2.938 0.006 0.163 -0.158 -3.579 3.325 0.035
H15 #42 C5 #8 3.323 -0.018 0.076 -0.094 7.228 3.599 0.028
H15 #42 C7 #10 2.727 0.644 1.059 -0.415 0.650 3.793 0.025
H15 #42 C8 #11 3.743 -0.024 0.029 -0.054 -1.781 3.793 0.025
H15 #42 C11 #14 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H15 #42 C12 #15 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H15 #42 C13 #16 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H15 #42 H53 #36 2.543 0.026 0.145 -0.118 0.000 2.970 0.022
H15 #42 H14 #41 2.463 0.063 0.209 -0.146 2.230 2.970 0.022
H17 #43 O5 #2 2.504 0.442 0.858 -0.415 -11.115 3.280 0.036
H17 #43 C9 #12 2.679 0.530 0.924 -0.394 6.425 3.633 0.027
H17 #43 C19 #22 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H17 #43 C20 #23 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H17 #43 C21 #24 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H18 #44 C16 #19 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025
H18 #44 C20 #23 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025
H18 #44 C21 #24 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H18 #44 H17 #43 2.470 0.059 0.202 -0.143 2.223 2.970 0.022
H19 #45 C16 #19 3.888 -0.024 0.018 -0.042 1.090 3.793 0.025
H19 #45 C17 #20 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H19 #45 C21 #24 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H19 #45 H18 #44 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H20 #46 C16 #19 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025
H20 #46 C17 #20 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H20 #46 C18 #21 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H20 #46 H19 #45 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H21 #47 C7 #10 3.565 -0.020 0.054 -0.074 0.665 3.793 0.025
H21 #47 C8 #11 2.666 0.832 1.312 -0.479 -2.487 3.793 0.025
H21 #47 C9 #12 2.793 0.304 0.606 -0.301 6.167 3.633 0.027
H21 #47 C17 #20 3.417 -0.007 0.090 -0.097 -1.617 3.793 0.025
H21 #47 C18 #21 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H21 #47 C19 #22 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H21 #47 H22 #25 3.140 -0.019 0.010 -0.030 0.000 2.970 0.022
H21 #47 H8 #37 2.541 0.027 0.147 -0.119 2.884 2.970 0.022
H21 #47 H20 #46 2.459 0.066 0.213 -0.147 2.234 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRANS-3,5-DI-T-BUTYL-1,2,3,5-DIAZADIPHOSPHOLANE 981051412
New Structure Name/Conformational Index: DUYRAQ
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P P2 #2 P N1 #3 NR H1 #4 HNR
N2 #5 NR H2 #6 HNR C1 #7 CR C2 #8 CR
C3 #9 CR C4 #10 CR C5 #11 CR C6 #12 CR
C7 #13 CR C8 #14 CR C9 #15 CR H11 #16 HC
H12 #17 HC H31 #18 HC H32 #19 HC H33 #20 HC
H41 #21 HC H42 #22 HC H43 #23 HC H51 #24 HC
H52 #25 HC H53 #26 HC H71 #27 HC H72 #28 HC
H73 #29 HC H81 #30 HC H82 #31 HC H83 #32 HC
H91 #33 HC H92 #34 HC H93 #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 P2 #2 26 N1 #3 8 H1 #4 23
N2 #5 8 H2 #6 23 C1 #7 1 C2 #8 1
C3 #9 1 C4 #10 1 C5 #11 1 C6 #12 1
C7 #13 1 C8 #14 1 C9 #15 1 H11 #16 5
H12 #17 5 H31 #18 5 H32 #19 5 H33 #20 5
H41 #21 5 H42 #22 5 H43 #23 5 H51 #24 5
H52 #25 5 H53 #26 5 H71 #27 5 H72 #28 5
H73 #29 5 H81 #30 5 H82 #31 5 H83 #32 5
H91 #33 5 H92 #34 5 H93 #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 P2 #2 0.000 N1 #3 0.000 H1 #4 0.000
N2 #5 0.000 H2 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H11 #16 0.000
H12 #17 0.000 H31 #18 0.000 H32 #19 0.000 H33 #20 0.000
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H71 #27 0.000 H72 #28 0.000
H73 #29 0.000 H81 #30 0.000 H82 #31 0.000 H83 #32 0.000
H91 #33 0.000 H92 #34 0.000 H93 #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 -0.223 P2 #2 -0.223 N1 #3 -0.471 H1 #4 0.360
N2 #5 -0.471 H2 #6 0.360 C1 #7 0.334 C2 #8 0.167
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.167
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H11 #16 0.000
H12 #17 0.000 H31 #18 0.000 H32 #19 0.000 H33 #20 0.000
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H71 #27 0.000 H72 #28 0.000
H73 #29 0.000 H81 #30 0.000 H82 #31 0.000 H83 #32 0.000
H91 #33 0.000 H92 #34 0.000 H93 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.03903
Bond Stretching 3.16839
Angle Bending 9.04572
Out-of-Plane Bending 0.00000
Stretch-Bend 1.07775
Bond Torsion
Rotatable Bonds 0.68149
Ring Bonds 8.84544
Total Torsion 9.52693
Nonbonded
vdW Repulsion 54.27060
vdW Attraction -34.77356
Net vdW 19.49705
Electrostatic 22.72319
RMS gradient = 2.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 N1 #3 26 8 0 1.695 1.699 -0.004 0.004 4.027
P1 #1 C1 #7 26 1 0 1.846 1.830 0.016 0.049 2.790
P1 #1 C2 #8 26 1 0 1.884 1.830 0.054 0.529 2.790
P2 #2 N2 #5 26 8 0 1.695 1.699 -0.004 0.004 4.027
P2 #2 C1 #7 26 1 0 1.846 1.830 0.016 0.049 2.790
P2 #2 C6 #12 26 1 0 1.884 1.830 0.054 0.531 2.790
N1 #3 H1 #4 8 23 0 1.024 1.019 0.005 0.011 6.490
N1 #3 N2 #5 8 8 0 1.430 1.420 0.010 0.022 3.264
N2 #5 H2 #6 8 23 0 1.024 1.019 0.005 0.011 6.490
C1 #7 H11 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #7 H12 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #8 C3 #9 1 1 0 1.545 1.508 0.037 0.381 4.258
C2 #8 C4 #10 1 1 0 1.534 1.508 0.026 0.201 4.258
C2 #8 C5 #11 1 1 0 1.544 1.508 0.036 0.366 4.258
C3 #9 H31 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #9 H32 #19 1 5 0 1.097 1.093 0.004 0.004 4.766
C3 #9 H33 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #10 H41 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #10 H42 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #10 H43 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #11 H51 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #11 H52 #25 1 5 0 1.097 1.093 0.004 0.004 4.766
C5 #11 H53 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C6 #12 C7 #13 1 1 0 1.534 1.508 0.026 0.201 4.258
C6 #12 C8 #14 1 1 0 1.544 1.508 0.036 0.366 4.258
C6 #12 C9 #15 1 1 0 1.544 1.508 0.036 0.379 4.258
C7 #13 H71 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #13 H72 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #13 H73 #29 1 5 0 1.097 1.093 0.004 0.006 4.766
C8 #14 H81 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #14 H82 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #14 H83 #32 1 5 0 1.097 1.093 0.004 0.004 4.766
C9 #15 H91 #33 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #15 H92 #34 1 5 0 1.097 1.093 0.004 0.004 4.766
C9 #15 H93 #35 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 3.1684
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 P1 #1 C1 8 26 1 0 97.047 96.331 0.716 0.014 1.263
N1 P1 #1 C2 8 26 1 0 101.884 96.331 5.553 0.821 1.263
C1 P1 #1 C2 1 26 1 0 104.680 98.054 6.626 0.996 1.085
N2 P2 #2 C1 8 26 1 0 97.050 96.331 0.719 0.014 1.263
N2 P2 #2 C6 8 26 1 0 101.882 96.331 5.551 0.820 1.263
C1 P2 #2 C6 1 26 1 0 104.674 98.054 6.620 0.994 1.085
P1 N1 #3 H1 26 8 23 0 111.230 110.959 0.271 0.001 0.553
P1 N1 #3 N2 26 8 8 0 116.867 110.816 6.051 0.805 1.047
H1 N1 #3 N2 23 8 8 0 109.661 108.917 0.744 0.010 0.792
P2 N2 #5 N1 26 8 8 0 116.863 110.816 6.047 0.804 1.047
P2 N2 #5 H2 26 8 23 0 111.221 110.959 0.262 0.001 0.553
N1 N2 #5 H2 8 8 23 0 109.666 108.917 0.749 0.010 0.792
P1 C1 #7 P2 26 1 26 0 109.250 118.700 -9.450 1.304 0.625
P1 C1 #7 H11 26 1 5 0 111.288 111.172 0.116 0.000 0.466
P1 C1 #7 H12 26 1 5 0 109.342 111.172 -1.830 0.035 0.466
P2 C1 #7 H11 26 1 5 0 109.339 111.172 -1.833 0.035 0.466
P2 C1 #7 H12 26 1 5 0 111.297 111.172 0.125 0.000 0.466
H11 C1 #7 H12 5 1 5 0 106.310 108.836 -2.526 0.073 0.516
P1 C2 #8 C3 26 1 1 0 108.199 109.879 -1.680 0.052 0.833
P1 C2 #8 C4 26 1 1 0 115.114 109.879 5.235 0.482 0.833
P1 C2 #8 C5 26 1 1 0 108.092 109.879 -1.787 0.059 0.833
C3 C2 #8 C4 1 1 1 0 108.579 109.608 -1.029 0.020 0.851
C3 C2 #8 C5 1 1 1 0 107.872 109.608 -1.736 0.057 0.851
C4 C2 #8 C5 1 1 1 0 108.766 109.608 -0.842 0.013 0.851
C2 C3 #9 H31 1 1 5 0 111.841 110.549 1.292 0.023 0.636
C2 C3 #9 H32 1 1 5 0 110.922 110.549 0.373 0.002 0.636
C2 C3 #9 H33 1 1 5 0 111.820 110.549 1.271 0.022 0.636
H31 C3 #9 H32 5 1 5 0 107.269 108.836 -1.567 0.028 0.516
H31 C3 #9 H33 5 1 5 0 107.578 108.836 -1.258 0.018 0.516
H32 C3 #9 H33 5 1 5 0 107.164 108.836 -1.672 0.032 0.516
C2 C4 #10 H41 1 1 5 0 112.440 110.549 1.891 0.049 0.636
C2 C4 #10 H42 1 1 5 0 112.194 110.549 1.645 0.037 0.636
C2 C4 #10 H43 1 1 5 0 110.602 110.549 0.053 0.000 0.636
H41 C4 #10 H42 5 1 5 0 108.151 108.836 -0.685 0.005 0.516
H41 C4 #10 H43 5 1 5 0 106.664 108.836 -2.172 0.054 0.516
H42 C4 #10 H43 5 1 5 0 106.459 108.836 -2.377 0.065 0.516
C2 C5 #11 H51 1 1 5 0 111.967 110.549 1.418 0.028 0.636
C2 C5 #11 H52 1 1 5 0 110.918 110.549 0.369 0.002 0.636
C2 C5 #11 H53 1 1 5 0 111.832 110.549 1.283 0.023 0.636
H51 C5 #11 H52 5 1 5 0 107.116 108.836 -1.720 0.034 0.516
H51 C5 #11 H53 5 1 5 0 107.532 108.836 -1.304 0.019 0.516
H52 C5 #11 H53 5 1 5 0 107.218 108.836 -1.618 0.030 0.516
P2 C6 #12 C7 26 1 1 0 115.110 109.879 5.231 0.481 0.833
P2 C6 #12 C8 26 1 1 0 108.091 109.879 -1.788 0.059 0.833
P2 C6 #12 C9 26 1 1 0 108.196 109.879 -1.683 0.052 0.833
C7 C6 #12 C8 1 1 1 0 108.769 109.608 -0.839 0.013 0.851
C7 C6 #12 C9 1 1 1 0 108.581 109.608 -1.027 0.020 0.851
C8 C6 #12 C9 1 1 1 0 107.877 109.608 -1.731 0.057 0.851
C6 C7 #13 H71 1 1 5 0 112.436 110.549 1.887 0.049 0.636
C6 C7 #13 H72 1 1 5 0 112.195 110.549 1.646 0.037 0.636
C6 C7 #13 H73 1 1 5 0 110.591 110.549 0.042 0.000 0.636
H71 C7 #13 H72 5 1 5 0 108.153 108.836 -0.683 0.005 0.516
H71 C7 #13 H73 5 1 5 0 106.669 108.836 -2.167 0.054 0.516
H72 C7 #13 H73 5 1 5 0 106.465 108.836 -2.371 0.065 0.516
C6 C8 #14 H81 1 1 5 0 111.829 110.549 1.280 0.023 0.636
C6 C8 #14 H82 1 1 5 0 111.968 110.549 1.419 0.028 0.636
C6 C8 #14 H83 1 1 5 0 110.914 110.549 0.365 0.002 0.636
H81 C8 #14 H82 5 1 5 0 107.535 108.836 -1.301 0.019 0.516
H81 C8 #14 H83 5 1 5 0 107.223 108.836 -1.613 0.030 0.516
H82 C8 #14 H83 5 1 5 0 107.116 108.836 -1.720 0.034 0.516
C6 C9 #15 H91 1 1 5 0 111.841 110.549 1.292 0.023 0.636
C6 C9 #15 H92 1 1 5 0 110.919 110.549 0.370 0.002 0.636
C6 C9 #15 H93 1 1 5 0 111.827 110.549 1.278 0.023 0.636
H91 C9 #15 H92 5 1 5 0 107.264 108.836 -1.572 0.028 0.516
H91 C9 #15 H93 5 1 5 0 107.574 108.836 -1.262 0.018 0.516
H92 C9 #15 H93 5 1 5 0 107.167 108.836 -1.669 0.032 0.516
TOTAL ANGLE STRAIN ENERGY = 9.0457
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 P1 #1 C1 8 26 1 0 97.047 0.716 -0.004 -0.002 0.300
C1 P1 #1 N1 1 26 8 0 97.047 0.716 0.016 0.009 0.300
N1 P1 #1 C2 8 26 1 0 101.884 5.553 -0.004 -0.015 0.300
C2 P1 #1 N1 1 26 8 0 101.884 5.553 0.054 0.227 0.300
C1 P1 #1 C2 1 26 1 0 104.680 6.626 0.016 0.080 0.300
C2 P1 #1 C1 1 26 1 0 104.680 6.626 0.054 0.270 0.300
N2 P2 #2 C1 8 26 1 0 97.050 0.719 -0.004 -0.002 0.300
C1 P2 #2 N2 1 26 8 0 97.050 0.719 0.016 0.009 0.300
N2 P2 #2 C6 8 26 1 0 101.882 5.551 -0.004 -0.015 0.300
C6 P2 #2 N2 1 26 8 0 101.882 5.551 0.054 0.227 0.300
C1 P2 #2 C6 1 26 1 0 104.674 6.620 0.016 0.079 0.300
C6 P2 #2 C1 1 26 1 0 104.674 6.620 0.054 0.271 0.300
P1 N1 #3 H1 26 8 23 0 111.230 0.271 -0.004 -0.001 0.350
H1 N1 #3 P1 23 8 26 0 111.230 0.271 0.005 0.000 0.050
P1 N1 #3 N2 26 8 8 0 116.867 6.051 -0.004 -0.027 0.500
N2 N1 #3 P1 8 8 26 0 116.867 6.051 0.010 0.044 0.300
H1 N1 #3 N2 23 8 8 0 109.661 0.744 0.005 0.001 0.100
N2 N1 #3 H1 8 8 23 0 109.661 0.744 0.010 0.005 0.300
P2 N2 #5 N1 26 8 8 0 116.863 6.047 -0.004 -0.027 0.500
N1 N2 #5 P2 8 8 26 0 116.863 6.047 0.010 0.044 0.300
P2 N2 #5 H2 26 8 23 0 111.221 0.262 -0.004 -0.001 0.350
H2 N2 #5 P2 23 8 26 0 111.221 0.262 0.005 0.000 0.050
N1 N2 #5 H2 8 8 23 0 109.666 0.749 0.010 0.006 0.300
H2 N2 #5 N1 23 8 8 0 109.666 0.749 0.005 0.001 0.100
P1 C1 #7 P2 26 1 26 0 109.250 -9.450 0.016 -0.189 0.500
P2 C1 #7 P1 26 1 26 0 109.250 -9.450 0.016 -0.189 0.500
P1 C1 #7 H11 26 1 5 0 111.288 0.116 0.016 0.002 0.350
H11 C1 #7 P1 5 1 26 0 111.288 0.116 0.000 0.000 0.050
P1 C1 #7 H12 26 1 5 0 109.342 -1.830 0.016 -0.026 0.350
H12 C1 #7 P1 5 1 26 0 109.342 -1.830 0.000 0.000 0.050
P2 C1 #7 H11 26 1 5 0 109.339 -1.833 0.016 -0.026 0.350
H11 C1 #7 P2 5 1 26 0 109.339 -1.833 0.000 0.000 0.050
P2 C1 #7 H12 26 1 5 0 111.297 0.125 0.016 0.002 0.350
H12 C1 #7 P2 5 1 26 0 111.297 0.125 0.000 0.000 0.050
H11 C1 #7 H12 5 1 5 0 106.310 -2.526 0.000 0.000 0.115
H12 C1 #7 H11 5 1 5 0 106.310 -2.526 0.000 0.000 0.115
P1 C2 #8 C3 26 1 1 0 108.199 -1.680 0.054 -0.114 0.500
C3 C2 #8 P1 1 1 26 0 108.199 -1.680 0.037 -0.046 0.300
P1 C2 #8 C4 26 1 1 0 115.114 5.235 0.054 0.356 0.500
C4 C2 #8 P1 1 1 26 0 115.114 5.235 0.026 0.104 0.300
P1 C2 #8 C5 26 1 1 0 108.092 -1.787 0.054 -0.122 0.500
C5 C2 #8 P1 1 1 26 0 108.092 -1.787 0.036 -0.048 0.300
C3 C2 #8 C4 1 1 1 0 108.579 -1.029 0.037 -0.019 0.206
C4 C2 #8 C3 1 1 1 0 108.579 -1.029 0.026 -0.014 0.206
C3 C2 #8 C5 1 1 1 0 107.872 -1.736 0.037 -0.033 0.206
C5 C2 #8 C3 1 1 1 0 107.872 -1.736 0.036 -0.032 0.206
C4 C2 #8 C5 1 1 1 0 108.766 -0.842 0.026 -0.011 0.206
C5 C2 #8 C4 1 1 1 0 108.766 -0.842 0.036 -0.016 0.206
C2 C3 #9 H31 1 1 5 0 111.841 1.292 0.037 0.027 0.227
H31 C3 #9 C2 5 1 1 0 111.841 1.292 0.004 0.001 0.070
C2 C3 #9 H32 1 1 5 0 110.922 0.373 0.037 0.008 0.227
H32 C3 #9 C2 5 1 1 0 110.922 0.373 0.004 0.000 0.070
C2 C3 #9 H33 1 1 5 0 111.820 1.271 0.037 0.026 0.227
H33 C3 #9 C2 5 1 1 0 111.820 1.271 0.003 0.001 0.070
H31 C3 #9 H32 5 1 5 0 107.269 -1.567 0.004 -0.002 0.115
H32 C3 #9 H31 5 1 5 0 107.269 -1.567 0.004 -0.002 0.115
H31 C3 #9 H33 5 1 5 0 107.578 -1.258 0.004 -0.001 0.115
H33 C3 #9 H31 5 1 5 0 107.578 -1.258 0.003 -0.001 0.115
H32 C3 #9 H33 5 1 5 0 107.164 -1.672 0.004 -0.002 0.115
H33 C3 #9 H32 5 1 5 0 107.164 -1.672 0.003 -0.002 0.115
C2 C4 #10 H41 1 1 5 0 112.440 1.891 0.026 0.028 0.227
H41 C4 #10 C2 5 1 1 0 112.440 1.891 0.001 0.000 0.070
C2 C4 #10 H42 1 1 5 0 112.194 1.645 0.026 0.025 0.227
H42 C4 #10 C2 5 1 1 0 112.194 1.645 0.002 0.000 0.070
C2 C4 #10 H43 1 1 5 0 110.602 0.053 0.026 0.001 0.227
H43 C4 #10 C2 5 1 1 0 110.602 0.053 0.004 0.000 0.070
H41 C4 #10 H42 5 1 5 0 108.151 -0.685 0.001 0.000 0.115
H42 C4 #10 H41 5 1 5 0 108.151 -0.685 0.002 0.000 0.115
H41 C4 #10 H43 5 1 5 0 106.664 -2.172 0.001 -0.001 0.115
H43 C4 #10 H41 5 1 5 0 106.664 -2.172 0.004 -0.003 0.115
H42 C4 #10 H43 5 1 5 0 106.459 -2.377 0.002 -0.001 0.115
H43 C4 #10 H42 5 1 5 0 106.459 -2.377 0.004 -0.003 0.115
C2 C5 #11 H51 1 1 5 0 111.967 1.418 0.036 0.029 0.227
H51 C5 #11 C2 5 1 1 0 111.967 1.418 0.003 0.001 0.070
C2 C5 #11 H52 1 1 5 0 110.918 0.369 0.036 0.008 0.227
H52 C5 #11 C2 5 1 1 0 110.918 0.369 0.004 0.000 0.070
C2 C5 #11 H53 1 1 5 0 111.832 1.283 0.036 0.026 0.227
H53 C5 #11 C2 5 1 1 0 111.832 1.283 0.004 0.001 0.070
H51 C5 #11 H52 5 1 5 0 107.116 -1.720 0.003 -0.001 0.115
H52 C5 #11 H51 5 1 5 0 107.116 -1.720 0.004 -0.002 0.115
H51 C5 #11 H53 5 1 5 0 107.532 -1.304 0.003 -0.001 0.115
H53 C5 #11 H51 5 1 5 0 107.532 -1.304 0.004 -0.001 0.115
H52 C5 #11 H53 5 1 5 0 107.218 -1.618 0.004 -0.002 0.115
H53 C5 #11 H52 5 1 5 0 107.218 -1.618 0.004 -0.002 0.115
P2 C6 #12 C7 26 1 1 0 115.110 5.231 0.054 0.357 0.500
C7 C6 #12 P2 1 1 26 0 115.110 5.231 0.026 0.104 0.300
P2 C6 #12 C8 26 1 1 0 108.091 -1.788 0.054 -0.122 0.500
C8 C6 #12 P2 1 1 26 0 108.091 -1.788 0.036 -0.048 0.300
P2 C6 #12 C9 26 1 1 0 108.196 -1.683 0.054 -0.115 0.500
C9 C6 #12 P2 1 1 26 0 108.196 -1.683 0.036 -0.046 0.300
C7 C6 #12 C8 1 1 1 0 108.769 -0.839 0.026 -0.011 0.206
C8 C6 #12 C7 1 1 1 0 108.769 -0.839 0.036 -0.016 0.206
C7 C6 #12 C9 1 1 1 0 108.581 -1.027 0.026 -0.014 0.206
C9 C6 #12 C7 1 1 1 0 108.581 -1.027 0.036 -0.019 0.206
C8 C6 #12 C9 1 1 1 0 107.877 -1.731 0.036 -0.032 0.206
C9 C6 #12 C8 1 1 1 0 107.877 -1.731 0.036 -0.033 0.206
C6 C7 #13 H71 1 1 5 0 112.436 1.887 0.026 0.028 0.227
H71 C7 #13 C6 5 1 1 0 112.436 1.887 0.001 0.000 0.070
C6 C7 #13 H72 1 1 5 0 112.195 1.646 0.026 0.025 0.227
H72 C7 #13 C6 5 1 1 0 112.195 1.646 0.001 0.000 0.070
C6 C7 #13 H73 1 1 5 0 110.591 0.042 0.026 0.001 0.227
H73 C7 #13 C6 5 1 1 0 110.591 0.042 0.004 0.000 0.070
H71 C7 #13 H72 5 1 5 0 108.153 -0.683 0.001 0.000 0.115
H72 C7 #13 H71 5 1 5 0 108.153 -0.683 0.001 0.000 0.115
H71 C7 #13 H73 5 1 5 0 106.669 -2.167 0.001 -0.001 0.115
H73 C7 #13 H71 5 1 5 0 106.669 -2.167 0.004 -0.003 0.115
H72 C7 #13 H73 5 1 5 0 106.465 -2.371 0.001 -0.001 0.115
H73 C7 #13 H72 5 1 5 0 106.465 -2.371 0.004 -0.003 0.115
C6 C8 #14 H81 1 1 5 0 111.829 1.280 0.036 0.026 0.227
H81 C8 #14 C6 5 1 1 0 111.829 1.280 0.004 0.001 0.070
C6 C8 #14 H82 1 1 5 0 111.968 1.419 0.036 0.029 0.227
H82 C8 #14 C6 5 1 1 0 111.968 1.419 0.003 0.001 0.070
C6 C8 #14 H83 1 1 5 0 110.914 0.365 0.036 0.007 0.227
H83 C8 #14 C6 5 1 1 0 110.914 0.365 0.004 0.000 0.070
H81 C8 #14 H82 5 1 5 0 107.535 -1.301 0.004 -0.001 0.115
H82 C8 #14 H81 5 1 5 0 107.535 -1.301 0.003 -0.001 0.115
H81 C8 #14 H83 5 1 5 0 107.223 -1.613 0.004 -0.002 0.115
H83 C8 #14 H81 5 1 5 0 107.223 -1.613 0.004 -0.002 0.115
H82 C8 #14 H83 5 1 5 0 107.116 -1.720 0.003 -0.001 0.115
H83 C8 #14 H82 5 1 5 0 107.116 -1.720 0.004 -0.002 0.115
C6 C9 #15 H91 1 1 5 0 111.841 1.292 0.036 0.027 0.227
H91 C9 #15 C6 5 1 1 0 111.841 1.292 0.004 0.001 0.070
C6 C9 #15 H92 1 1 5 0 110.919 0.370 0.036 0.008 0.227
H92 C9 #15 C6 5 1 1 0 110.919 0.370 0.004 0.000 0.070
C6 C9 #15 H93 1 1 5 0 111.827 1.278 0.036 0.027 0.227
H93 C9 #15 C6 5 1 1 0 111.827 1.278 0.003 0.001 0.070
H91 C9 #15 H92 5 1 5 0 107.264 -1.572 0.004 -0.002 0.115
H92 C9 #15 H91 5 1 5 0 107.264 -1.572 0.004 -0.002 0.115
H91 C9 #15 H93 5 1 5 0 107.574 -1.262 0.004 -0.001 0.115
H93 C9 #15 H91 5 1 5 0 107.574 -1.262 0.003 -0.001 0.115
H92 C9 #15 H93 5 1 5 0 107.167 -1.669 0.004 -0.002 0.115
H93 C9 #15 H92 5 1 5 0 107.167 -1.669 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.0778
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 P1 C1 C2 #8 8 26 1 1 69.621 0.000 0.000
N1 P1 C2 C1 #7 8 26 1 1 -71.936 0.000 0.000
C1 P1 C2 N1 #3 1 26 1 8 74.096 0.000 0.000
N2 P2 C1 C6 #12 8 26 1 1 69.627 0.000 0.000
N2 P2 C6 C1 #7 8 26 1 1 -71.940 0.000 0.000
C1 P2 C6 N2 #5 1 26 1 8 74.098 0.000 0.000
P1 N1 H1 N2 #5 26 8 23 8 -45.454 0.000 0.000
P1 N1 N2 H1 #4 26 8 8 23 48.134 0.000 0.000
H1 N1 N2 P1 #1 23 8 8 26 -44.866 0.000 0.000
P2 N2 N1 H2 #6 26 8 8 23 48.142 0.000 0.000
P2 N2 H2 N1 #3 26 8 23 8 -45.460 0.000 0.000
N1 N2 H2 P2 #2 8 8 23 26 44.877 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #3 N2 #5 P2 26 8 8 26 0 -20.430 0.278 0.000 0.000 0.375
P1 N1 #3 N2 #5 H2 26 8 8 23 0 107.297 0.335 0.000 0.000 0.375
P1 C1 #7 P2 #2 N2 26 1 26 8 5 -4.337 0.371 0.000 0.000 0.376
P1 C1 #7 P2 #2 C6 26 1 26 1 0 99.954 0.337 0.000 0.000 0.450
P1 C2 #8 C3 #9 H31 26 1 1 5 0 -56.365 0.003 0.000 0.000 0.300
P1 C2 #8 C3 #9 H32 26 1 1 5 0 -176.076 0.003 0.000 0.000 0.300
P1 C2 #8 C3 #9 H33 26 1 1 5 0 64.361 0.004 0.000 0.000 0.300
P1 C2 #8 C4 #10 H41 26 1 1 5 0 59.090 0.000 0.000 0.000 0.300
P1 C2 #8 C4 #10 H42 26 1 1 5 0 -63.084 0.002 0.000 0.000 0.300
P1 C2 #8 C4 #10 H43 26 1 1 5 0 178.213 0.001 0.000 0.000 0.300
P1 C2 #8 C5 #11 H51 26 1 1 5 0 -64.536 0.004 0.000 0.000 0.300
P1 C2 #8 C5 #11 H52 26 1 1 5 0 175.866 0.004 0.000 0.000 0.300
P1 C2 #8 C5 #11 H53 26 1 1 5 0 56.228 0.003 0.000 0.000 0.300
P2 N2 #5 N1 #3 H1 26 8 8 23 0 107.309 0.335 0.000 0.000 0.375
P2 C1 #7 P1 #1 N1 26 1 26 8 5 -4.347 0.371 0.000 0.000 0.376
P2 C1 #7 P1 #1 C2 26 1 26 1 0 99.946 0.337 0.000 0.000 0.450
P2 C6 #12 C7 #13 H71 26 1 1 5 0 59.093 0.000 0.000 0.000 0.300
P2 C6 #12 C7 #13 H72 26 1 1 5 0 -63.082 0.002 0.000 0.000 0.300
P2 C6 #12 C7 #13 H73 26 1 1 5 0 178.214 0.001 0.000 0.000 0.300
P2 C6 #12 C8 #14 H81 26 1 1 5 0 56.226 0.003 0.000 0.000 0.300
P2 C6 #12 C8 #14 H82 26 1 1 5 0 -64.540 0.004 0.000 0.000 0.300
P2 C6 #12 C8 #14 H83 26 1 1 5 0 175.865 0.004 0.000 0.000 0.300
P2 C6 #12 C9 #15 H91 26 1 1 5 0 -56.369 0.003 0.000 0.000 0.300
P2 C6 #12 C9 #15 H92 26 1 1 5 0 -176.071 0.003 0.000 0.000 0.300
P2 C6 #12 C9 #15 H93 26 1 1 5 0 64.358 0.004 0.000 0.000 0.300
N1 P1 #1 C1 #7 H11 8 26 1 5 0 -125.179 0.442 0.000 0.000 0.450
N1 P1 #1 C1 #7 H12 8 26 1 5 0 117.679 0.448 0.000 0.000 0.450
N1 P1 #1 C2 #8 C3 8 26 1 1 0 -69.999 0.030 0.000 0.000 0.450
N1 P1 #1 C2 #8 C4 8 26 1 1 0 51.637 0.021 0.000 0.000 0.450
N1 P1 #1 C2 #8 C5 8 26 1 1 0 173.434 0.013 0.000 0.000 0.450
N1 N2 #5 P2 #2 C1 8 8 26 1 5 14.328 0.410 0.000 0.000 0.474
N1 N2 #5 P2 #2 C6 8 8 26 1 0 -92.342 0.266 0.000 0.000 0.474
H1 N1 #3 P1 #1 C1 23 8 26 1 0 -112.637 0.457 0.000 0.000 0.474
H1 N1 #3 P1 #1 C2 23 8 26 1 0 140.688 0.348 0.000 0.000 0.474
H1 N1 #3 N2 #5 H2 23 8 8 23 0 -124.964 0.369 0.000 0.000 0.375
N2 P2 #2 C1 #7 H11 8 26 1 5 0 117.676 0.448 0.000 0.000 0.450
N2 P2 #2 C1 #7 H12 8 26 1 5 0 -125.178 0.442 0.000 0.000 0.450
N2 P2 #2 C6 #12 C7 8 26 1 1 0 51.636 0.021 0.000 0.000 0.450
N2 P2 #2 C6 #12 C8 8 26 1 1 0 173.432 0.013 0.000 0.000 0.450
N2 P2 #2 C6 #12 C9 8 26 1 1 0 -69.996 0.030 0.000 0.000 0.450
N2 N1 #3 P1 #1 C1 8 8 26 1 5 14.335 0.410 0.000 0.000 0.474
N2 N1 #3 P1 #1 C2 8 8 26 1 0 -92.340 0.266 0.000 0.000 0.474
H2 N2 #5 P2 #2 C1 23 8 26 1 0 -112.639 0.457 0.000 0.000 0.474
H2 N2 #5 P2 #2 C6 23 8 26 1 0 140.691 0.348 0.000 0.000 0.474
C1 P1 #1 C2 #8 C3 1 26 1 1 0 -170.644 0.026 0.000 0.000 0.450
C1 P1 #1 C2 #8 C4 1 26 1 1 0 -49.008 0.036 0.000 0.000 0.450
C1 P1 #1 C2 #8 C5 1 26 1 1 0 72.788 0.049 0.000 0.000 0.450
C1 P2 #2 C6 #12 C7 1 26 1 1 0 -49.010 0.036 0.000 0.000 0.450
C1 P2 #2 C6 #12 C8 1 26 1 1 0 72.786 0.049 0.000 0.000 0.450
C1 P2 #2 C6 #12 C9 1 26 1 1 0 -170.642 0.026 0.000 0.000 0.450
C2 P1 #1 C1 #7 H11 1 26 1 5 0 -20.886 0.328 0.000 0.000 0.450
C2 P1 #1 C1 #7 H12 1 26 1 5 0 -138.028 0.357 0.000 0.000 0.450
C3 C2 #8 C4 #10 H41 1 1 1 5 0 -179.480 0.000 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H42 1 1 1 5 0 58.346 0.031 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H43 1 1 1 5 0 -60.357 0.002 0.639 -0.630 0.264
C3 C2 #8 C5 #11 H51 1 1 1 5 0 178.684 0.000 0.639 -0.630 0.264
C3 C2 #8 C5 #11 H52 1 1 1 5 0 59.085 0.020 0.639 -0.630 0.264
C3 C2 #8 C5 #11 H53 1 1 1 5 0 -60.552 -0.001 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H31 1 1 1 5 0 178.054 0.000 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H32 1 1 1 5 0 58.343 0.031 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H33 1 1 1 5 0 -61.220 -0.010 0.639 -0.630 0.264
C4 C2 #8 C5 #11 H51 1 1 1 5 0 61.095 -0.009 0.639 -0.630 0.264
C4 C2 #8 C5 #11 H52 1 1 1 5 0 -58.503 0.029 0.639 -0.630 0.264
C4 C2 #8 C5 #11 H53 1 1 1 5 0 -178.140 0.000 0.639 -0.630 0.264
C5 C2 #8 C3 #9 H31 1 1 1 5 0 60.346 0.002 0.639 -0.630 0.264
C5 C2 #8 C3 #9 H32 1 1 1 5 0 -59.365 0.016 0.639 -0.630 0.264
C5 C2 #8 C3 #9 H33 1 1 1 5 0 -178.928 0.000 0.639 -0.630 0.264
C5 C2 #8 C4 #10 H41 1 1 1 5 0 -62.342 -0.025 0.639 -0.630 0.264
C5 C2 #8 C4 #10 H42 1 1 1 5 0 175.485 0.001 0.639 -0.630 0.264
C5 C2 #8 C4 #10 H43 1 1 1 5 0 56.782 0.055 0.639 -0.630 0.264
C6 P2 #2 C1 #7 H11 1 26 1 5 0 -138.033 0.357 0.000 0.000 0.450
C6 P2 #2 C1 #7 H12 1 26 1 5 0 -20.887 0.328 0.000 0.000 0.450
C7 C6 #12 C8 #14 H81 1 1 1 5 0 -178.147 0.000 0.639 -0.630 0.264
C7 C6 #12 C8 #14 H82 1 1 1 5 0 61.086 -0.009 0.639 -0.630 0.264
C7 C6 #12 C8 #14 H83 1 1 1 5 0 -58.509 0.029 0.639 -0.630 0.264
C7 C6 #12 C9 #15 H91 1 1 1 5 0 178.057 0.000 0.639 -0.630 0.264
C7 C6 #12 C9 #15 H92 1 1 1 5 0 58.355 0.031 0.639 -0.630 0.264
C7 C6 #12 C9 #15 H93 1 1 1 5 0 -61.216 -0.010 0.639 -0.630 0.264
C8 C6 #12 C7 #13 H71 1 1 1 5 0 -62.336 -0.025 0.639 -0.630 0.264
C8 C6 #12 C7 #13 H72 1 1 1 5 0 175.489 0.001 0.639 -0.630 0.264
C8 C6 #12 C7 #13 H73 1 1 1 5 0 56.784 0.055 0.639 -0.630 0.264
C8 C6 #12 C9 #15 H91 1 1 1 5 0 60.341 0.002 0.639 -0.630 0.264
C8 C6 #12 C9 #15 H92 1 1 1 5 0 -59.361 0.016 0.639 -0.630 0.264
C8 C6 #12 C9 #15 H93 1 1 1 5 0 -178.932 0.000 0.639 -0.630 0.264
C9 C6 #12 C7 #13 H71 1 1 1 5 0 -179.483 0.000 0.639 -0.630 0.264
C9 C6 #12 C7 #13 H72 1 1 1 5 0 58.342 0.031 0.639 -0.630 0.264
C9 C6 #12 C7 #13 H73 1 1 1 5 0 -60.362 0.002 0.639 -0.630 0.264
C9 C6 #12 C8 #14 H81 1 1 1 5 0 -60.552 -0.001 0.639 -0.630 0.264
C9 C6 #12 C8 #14 H82 1 1 1 5 0 178.681 0.000 0.639 -0.630 0.264
C9 C6 #12 C8 #14 H83 1 1 1 5 0 59.086 0.020 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 9.5269
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
42.902 19.497 54.271 -34.774 22.723 0.681
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H2 #6 H1 #4 2.723 -0.020 0.013 -0.033 11.640 2.614 0.022
C1 #7 H1 #4 3.297 -0.033 0.030 -0.063 8.942 3.276 0.033
C1 #7 H2 #6 3.297 -0.033 0.030 -0.063 8.942 3.276 0.033
C2 #8 P2 #2 4.007 -0.085 0.299 -0.384 -2.283 4.310 0.119
C2 #8 N2 #5 3.559 -0.007 0.284 -0.291 -5.424 3.984 0.070
C3 #9 P2 #2 5.194 -0.060 0.010 -0.070 0.000 4.310 0.119
C3 #9 N1 #3 3.258 0.277 0.792 -0.516 0.000 3.984 0.070
C3 #9 N2 #5 4.314 -0.058 0.025 -0.083 0.000 3.984 0.070
C3 #9 C1 #7 4.306 -0.054 0.021 -0.075 0.000 3.938 0.068
C4 #10 P2 #2 3.776 0.048 0.612 -0.564 0.000 4.310 0.119
C4 #10 N1 #3 3.185 0.421 1.019 -0.597 0.000 3.984 0.070
C4 #10 N2 #5 3.386 0.110 0.513 -0.403 0.000 3.984 0.070
C4 #10 H2 #6 3.050 -0.024 0.081 -0.105 0.000 3.276 0.033
C4 #10 C1 #7 3.299 0.157 0.586 -0.429 0.000 3.938 0.068
C5 #11 P2 #2 4.892 -0.081 0.023 -0.104 0.000 4.310 0.119
C5 #11 N1 #3 4.136 -0.066 0.043 -0.109 0.000 3.984 0.070
C5 #11 C1 #7 3.436 0.036 0.365 -0.329 0.000 3.938 0.068
C6 #12 P1 #1 4.007 -0.085 0.299 -0.384 -2.283 4.310 0.119
C6 #12 N1 #3 3.559 -0.007 0.284 -0.291 -5.424 3.984 0.070
C7 #13 P1 #1 3.776 0.048 0.612 -0.564 0.000 4.310 0.119
C7 #13 N1 #3 3.385 0.110 0.513 -0.403 0.000 3.984 0.070
C7 #13 H1 #4 3.050 -0.024 0.081 -0.105 0.000 3.276 0.033
C7 #13 N2 #5 3.185 0.421 1.019 -0.597 0.000 3.984 0.070
C7 #13 C1 #7 3.299 0.157 0.586 -0.429 0.000 3.938 0.068
C8 #14 P1 #1 4.892 -0.081 0.023 -0.104 0.000 4.310 0.119
C8 #14 N2 #5 4.136 -0.066 0.043 -0.109 0.000 3.984 0.070
C8 #14 C1 #7 3.436 0.036 0.365 -0.329 0.000 3.938 0.068
C9 #15 P1 #1 5.193 -0.060 0.010 -0.070 0.000 4.310 0.119
C9 #15 N1 #3 4.314 -0.058 0.025 -0.083 0.000 3.984 0.070
C9 #15 N2 #5 3.258 0.277 0.793 -0.516 0.000 3.984 0.070
C9 #15 C1 #7 4.306 -0.054 0.021 -0.075 0.000 3.938 0.068
H11 #16 N1 #3 3.442 -0.022 0.062 -0.084 0.000 3.667 0.028
H11 #16 N2 #5 3.368 -0.016 0.081 -0.097 0.000 3.667 0.028
H11 #16 C2 #8 2.879 0.167 0.406 -0.239 0.000 3.599 0.028
H11 #16 C4 #10 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H11 #16 C5 #11 3.005 0.071 0.252 -0.181 0.000 3.599 0.028
H11 #16 C6 #12 3.794 -0.026 0.014 -0.040 0.000 3.599 0.028
H12 #17 N1 #3 3.368 -0.016 0.081 -0.097 0.000 3.667 0.028
H12 #17 N2 #5 3.442 -0.022 0.062 -0.084 0.000 3.667 0.028
H12 #17 C2 #8 3.794 -0.026 0.014 -0.040 0.000 3.599 0.028
H12 #17 C6 #12 2.879 0.167 0.406 -0.239 0.000 3.599 0.028
H12 #17 C7 #13 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H12 #17 C8 #14 3.005 0.071 0.252 -0.181 0.000 3.599 0.028
H31 #18 P1 #1 2.946 0.996 1.646 -0.650 0.000 4.087 0.039
H31 #18 N1 #3 3.641 -0.028 0.030 -0.058 0.000 3.667 0.028
H31 #18 C4 #10 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H31 #18 C5 #11 2.757 0.327 0.643 -0.316 0.000 3.599 0.028
H32 #19 P1 #1 3.779 -0.026 0.105 -0.130 0.000 4.087 0.039
H32 #19 C4 #10 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H32 #19 C5 #11 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H33 #20 P1 #1 3.019 0.740 1.295 -0.555 0.000 4.087 0.039
H33 #20 N1 #3 2.884 0.218 0.481 -0.263 0.000 3.667 0.028
H33 #20 N2 #5 3.920 -0.024 0.012 -0.036 0.000 3.667 0.028
H33 #20 C4 #10 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H33 #20 C5 #11 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H41 #21 P1 #1 3.120 0.481 0.931 -0.451 0.000 4.087 0.039
H41 #21 P2 #2 3.269 0.233 0.567 -0.333 0.000 4.087 0.039
H41 #21 N1 #3 3.512 -0.026 0.048 -0.073 0.000 3.667 0.028
H41 #21 N2 #5 3.371 -0.016 0.080 -0.096 0.000 3.667 0.028
H41 #21 C1 #7 2.871 0.175 0.419 -0.243 0.000 3.599 0.028
H41 #21 C3 #9 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H41 #21 C5 #11 2.790 0.276 0.569 -0.293 0.000 3.599 0.028
H41 #21 H11 #16 2.335 0.171 0.376 -0.205 0.000 2.970 0.022
H42 #22 P1 #1 3.150 0.419 0.843 -0.424 0.000 4.087 0.039
H42 #22 P2 #2 3.646 -0.003 0.162 -0.165 0.000 4.087 0.039
H42 #22 N1 #3 2.831 0.290 0.586 -0.297 0.000 3.667 0.028
H42 #22 N2 #5 2.867 0.240 0.514 -0.274 0.000 3.667 0.028
H42 #22 H2 #6 2.290 0.079 0.232 -0.153 0.000 2.792 0.021
H42 #22 C1 #7 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028
H42 #22 C3 #9 2.751 0.338 0.659 -0.320 0.000 3.599 0.028
H42 #22 C5 #11 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H42 #22 H32 #19 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H42 #22 H33 #20 2.570 0.017 0.128 -0.110 0.000 2.970 0.022
H43 #23 P1 #1 3.856 -0.033 0.082 -0.115 0.000 4.087 0.039
H43 #23 C3 #9 2.744 0.350 0.675 -0.325 0.000 3.599 0.028
H43 #23 C5 #11 2.718 0.398 0.744 -0.346 0.000 3.599 0.028
H43 #23 H32 #19 2.521 0.035 0.160 -0.125 0.000 2.970 0.022
H43 #23 H33 #20 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
H51 #24 P1 #1 3.020 0.738 1.292 -0.555 0.000 4.087 0.039
H51 #24 C1 #7 3.039 0.053 0.222 -0.169 0.000 3.599 0.028
H51 #24 C3 #9 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H51 #24 C4 #10 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H51 #24 H11 #16 2.339 0.166 0.369 -0.203 0.000 2.970 0.022
H51 #24 H41 #21 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H51 #24 H43 #23 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H52 #25 P1 #1 3.777 -0.026 0.105 -0.131 0.000 4.087 0.039
H52 #25 C3 #9 2.733 0.370 0.705 -0.334 0.000 3.599 0.028
H52 #25 C4 #10 2.739 0.358 0.687 -0.329 0.000 3.599 0.028
H52 #25 H31 #18 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022
H52 #25 H32 #19 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H52 #25 H41 #21 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H52 #25 H43 #23 2.495 0.047 0.180 -0.134 0.000 2.970 0.022
H53 #26 P1 #1 2.941 1.014 1.670 -0.656 0.000 4.087 0.039
H53 #26 C1 #7 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028
H53 #26 C3 #9 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H53 #26 C4 #10 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H53 #26 H31 #18 2.565 0.019 0.131 -0.112 0.000 2.970 0.022
H53 #26 H32 #19 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022
H71 #27 P1 #1 3.269 0.233 0.567 -0.333 0.000 4.087 0.039
H71 #27 P2 #2 3.120 0.481 0.931 -0.451 0.000 4.087 0.039
H71 #27 N1 #3 3.371 -0.016 0.080 -0.096 0.000 3.667 0.028
H71 #27 N2 #5 3.512 -0.026 0.048 -0.073 0.000 3.667 0.028
H71 #27 C1 #7 2.871 0.176 0.419 -0.244 0.000 3.599 0.028
H71 #27 C8 #14 2.790 0.276 0.569 -0.293 0.000 3.599 0.028
H71 #27 C9 #15 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H71 #27 H12 #17 2.335 0.171 0.376 -0.205 0.000 2.970 0.022
H72 #28 P1 #1 3.646 -0.003 0.162 -0.165 0.000 4.087 0.039
H72 #28 P2 #2 3.150 0.419 0.843 -0.424 0.000 4.087 0.039
H72 #28 N1 #3 2.867 0.240 0.514 -0.274 0.000 3.667 0.028
H72 #28 H1 #4 2.290 0.079 0.232 -0.153 0.000 2.792 0.021
H72 #28 N2 #5 2.831 0.290 0.587 -0.297 0.000 3.667 0.028
H72 #28 C1 #7 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028
H72 #28 C8 #14 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H72 #28 C9 #15 2.751 0.338 0.659 -0.320 0.000 3.599 0.028
H73 #29 P2 #2 3.856 -0.033 0.082 -0.115 0.000 4.087 0.039
H73 #29 C8 #14 2.718 0.399 0.744 -0.346 0.000 3.599 0.028
H73 #29 C9 #15 2.744 0.350 0.675 -0.325 0.000 3.599 0.028
H81 #30 P2 #2 2.942 1.014 1.670 -0.656 0.000 4.087 0.039
H81 #30 C1 #7 3.824 -0.025 0.013 -0.038 0.000 3.599 0.028
H81 #30 C7 #13 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H81 #30 C9 #15 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H82 #31 P2 #2 3.020 0.738 1.292 -0.554 0.000 4.087 0.039
H82 #31 C1 #7 3.039 0.053 0.222 -0.169 0.000 3.599 0.028
H82 #31 C7 #13 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H82 #31 C9 #15 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H82 #31 H12 #17 2.339 0.166 0.369 -0.203 0.000 2.970 0.022
H82 #31 H71 #27 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H82 #31 H73 #29 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H83 #32 P2 #2 3.778 -0.026 0.105 -0.131 0.000 4.087 0.039
H83 #32 C7 #13 2.739 0.358 0.687 -0.329 0.000 3.599 0.028
H83 #32 C9 #15 2.733 0.370 0.705 -0.334 0.000 3.599 0.028
H83 #32 H71 #27 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H83 #32 H73 #29 2.495 0.047 0.181 -0.134 0.000 2.970 0.022
H91 #33 P2 #2 2.946 0.996 1.646 -0.650 0.000 4.087 0.039
H91 #33 N2 #5 3.641 -0.028 0.030 -0.058 0.000 3.667 0.028
H91 #33 C7 #13 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H91 #33 C8 #14 2.757 0.327 0.643 -0.316 0.000 3.599 0.028
H91 #33 H81 #30 2.565 0.019 0.131 -0.112 0.000 2.970 0.022
H91 #33 H83 #32 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022
H92 #34 P2 #2 3.780 -0.026 0.105 -0.130 0.000 4.087 0.039
H92 #34 C7 #13 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H92 #34 C8 #14 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H92 #34 H72 #28 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H92 #34 H73 #29 2.521 0.035 0.160 -0.125 0.000 2.970 0.022
H92 #34 H81 #30 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022
H92 #34 H83 #32 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H93 #35 P2 #2 3.019 0.740 1.295 -0.555 0.000 4.087 0.039
H93 #35 N1 #3 3.920 -0.024 0.012 -0.036 0.000 3.667 0.028
H93 #35 N2 #5 2.884 0.218 0.481 -0.263 0.000 3.667 0.028
H93 #35 C7 #13 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H93 #35 C8 #14 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H93 #35 H72 #28 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H93 #35 H73 #29 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
EXO-3-ACETYL-5-METHYL-3,4,2-DIAZAPHOSPHATRICYCLO(5.2.1.0-2, 981051412
New Structure Name/Conformational Index: FACMIF
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
SUBRING 2 has 0 PI electrons
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P O1 #2 O=CN N1 #3 NC=O N2 #4 N=C
C1 #5 C=ON C2 #6 CR C3 #7 C=N C4 #8 CR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR
C9 #13 C=C C10 #14 C=C H21 #15 HC H22 #16 HC
H23 #17 HC H41 #18 HC H42 #19 HC H43 #20 HC
H5 #21 HC H6 #22 HC H71 #23 HC H72 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 O1 #2 7 N1 #3 10 N2 #4 9
C1 #5 3 C2 #6 1 C3 #7 3 C4 #8 1
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1
C9 #13 2 C10 #14 2 H21 #15 5 H22 #16 5
H23 #17 5 H41 #18 5 H42 #19 5 H43 #20 5
H5 #21 5 H6 #22 5 H71 #23 5 H72 #24 5
H8 #25 5 H9 #26 5 H10 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 H21 #15 0.000 H22 #16 0.000
H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000
H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 -0.232 O1 #2 -0.570 N1 #3 -0.100 N2 #4 -0.512
C1 #5 0.569 C2 #6 0.061 C3 #7 0.328 C4 #8 0.061
C5 #9 0.228 C6 #10 0.138 C7 #11 0.000 C8 #12 0.305
C9 #13 -0.288 C10 #14 -0.288 H21 #15 0.000 H22 #16 0.000
H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000
H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.000 H9 #26 0.150 H10 #27 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 76.52256
Bond Stretching 6.25299
Angle Bending 32.28427
Out-of-Plane Bending 0.04992
Stretch-Bend -7.26181
Bond Torsion
Rotatable Bonds 1.79891
Ring Bonds -2.51122
Total Torsion -0.71231
Nonbonded
vdW Repulsion 41.73531
vdW Attraction -25.10689
Net vdW 16.62842
Electrostatic 29.28108
RMS gradient = 2.52E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 N1 #3 26 10 0 1.759 1.727 0.032 0.248 3.651
P1 #1 C5 #9 26 1 0 1.957 1.830 0.127 2.539 2.790
P1 #1 C8 #12 26 1 0 1.876 1.830 0.046 0.390 2.790
O1 #2 C1 #5 7 3 0 1.233 1.222 0.011 0.109 12.950
N1 #3 N2 #4 10 9 0 1.387 1.347 0.040 0.487 4.480
N1 #3 C1 #5 10 3 0 1.396 1.369 0.027 0.298 5.829
N2 #4 C3 #7 9 3 0 1.305 1.290 0.015 0.154 10.077
C1 #5 C2 #6 3 1 0 1.510 1.492 0.018 0.093 4.190
C2 #6 H21 #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H22 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H23 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #7 C4 #8 3 1 0 1.498 1.492 0.006 0.011 4.190
C3 #7 C5 #9 3 1 0 1.525 1.492 0.033 0.307 4.190
C4 #8 H41 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #8 H42 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #8 H43 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #9 C6 #10 1 1 0 1.548 1.508 0.040 0.462 4.258
C5 #9 H5 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #10 C7 #11 1 1 0 1.539 1.508 0.031 0.277 4.258
C6 #10 C10 #14 1 2 0 1.514 1.482 0.032 0.315 4.539
C6 #10 H6 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #11 C8 #12 1 1 0 1.530 1.508 0.022 0.146 4.258
C7 #11 H71 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #11 H72 #24 1 5 0 1.099 1.093 0.006 0.012 4.766
C8 #12 C9 #13 1 2 0 1.512 1.482 0.030 0.283 4.539
C8 #12 H8 #25 1 5 0 1.090 1.093 -0.003 0.004 4.766
C9 #13 C10 #14 2 2 0 1.346 1.333 0.013 0.112 9.505
C9 #13 H9 #26 2 5 0 1.082 1.083 -0.001 0.001 5.170
C10 #14 H10 #27 2 5 0 1.080 1.083 -0.003 0.004 5.170
TOTAL BOND STRAIN ENERGY = 6.2530
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 P1 #1 C5 10 26 1 0 88.379 102.175 -13.796 5.100 1.115
N1 P1 #1 C8 10 26 1 0 104.247 102.175 2.072 0.103 1.115
C5 P1 #1 C8 1 26 1 0 89.187 98.054 -8.867 1.986 1.085
P1 N1 #3 N2 26 10 9 0 117.020 123.206 -6.186 0.741 0.847
P1 N1 #3 C1 26 10 3 0 121.638 117.912 3.726 0.251 0.848
N2 N1 #3 C1 9 10 3 0 121.324 116.443 4.881 0.592 1.174
N1 N2 #4 C3 10 9 3 0 112.406 109.548 2.858 0.240 1.365
O1 C1 #5 N1 7 3 10 0 125.016 127.152 -2.136 0.092 0.907
O1 C1 #5 C2 7 3 1 0 120.394 124.410 -4.016 0.341 0.938
N1 C1 #5 C2 10 3 1 0 114.583 112.735 1.848 0.073 0.984
C1 C2 #6 H21 3 1 5 0 110.077 108.385 1.692 0.040 0.650
C1 C2 #6 H22 3 1 5 0 109.375 108.385 0.990 0.014 0.650
C1 C2 #6 H23 3 1 5 0 110.298 108.385 1.913 0.051 0.650
H21 C2 #6 H22 5 1 5 0 108.477 108.836 -0.359 0.001 0.516
H21 C2 #6 H23 5 1 5 0 110.376 108.836 1.540 0.027 0.516
H22 C2 #6 H23 5 1 5 0 108.189 108.836 -0.647 0.005 0.516
N2 C3 #7 C4 9 3 1 0 120.959 119.788 1.171 0.029 0.978
N2 C3 #7 C5 9 3 1 0 119.864 119.788 0.076 0.000 0.978
C4 C3 #7 C5 1 3 1 0 119.153 118.016 1.137 0.032 1.151
C3 C4 #8 H41 3 1 5 0 109.384 108.385 0.999 0.014 0.650
C3 C4 #8 H42 3 1 5 0 110.494 108.385 2.109 0.062 0.650
C3 C4 #8 H43 3 1 5 0 109.424 108.385 1.039 0.015 0.650
H41 C4 #8 H42 5 1 5 0 109.133 108.836 0.297 0.001 0.516
H41 C4 #8 H43 5 1 5 0 109.223 108.836 0.387 0.002 0.516
H42 C4 #8 H43 5 1 5 0 109.163 108.836 0.327 0.001 0.516
P1 C5 #9 C3 26 1 3 0 101.516 116.555 -15.039 4.065 0.742
P1 C5 #9 C6 26 1 1 0 102.903 109.879 -6.976 0.932 0.833
P1 C5 #9 H5 26 1 5 0 110.538 111.172 -0.634 0.004 0.466
C3 C5 #9 C6 3 1 1 0 113.807 107.517 6.290 0.644 0.777
C3 C5 #9 H5 3 1 5 0 111.782 108.385 3.397 0.161 0.650
C6 C5 #9 H5 1 1 5 0 114.993 110.549 4.444 0.267 0.636
C5 C6 #10 C7 1 1 1 0 106.515 109.608 -3.093 0.182 0.851
C5 C6 #10 C10 1 1 2 0 108.299 109.445 -1.146 0.021 0.736
C5 C6 #10 H6 1 1 5 0 114.840 110.549 4.291 0.249 0.636
C7 C6 #10 C10 1 1 2 0 98.875 109.445 -10.570 1.936 0.736
C7 C6 #10 H6 1 1 5 0 113.087 110.549 2.538 0.088 0.636
C10 C6 #10 H6 2 1 5 0 113.836 110.292 3.544 0.170 0.632
C6 C7 #11 C8 1 1 1 0 97.772 109.608 -11.836 2.830 0.851
C6 C7 #11 H71 1 1 5 0 113.891 110.549 3.342 0.152 0.636
C6 C7 #11 H72 1 1 5 0 111.730 110.549 1.181 0.019 0.636
C8 C7 #11 H71 1 1 5 0 114.332 110.549 3.783 0.194 0.636
C8 C7 #11 H72 1 1 5 0 111.679 110.549 1.130 0.018 0.636
H71 C7 #11 H72 5 1 5 0 107.369 108.836 -1.467 0.025 0.516
P1 C8 #12 C7 26 1 1 0 105.827 109.879 -4.052 0.308 0.833
P1 C8 #12 C9 26 1 2 0 99.079 99.065 0.014 0.000 1.029
P1 C8 #12 H8 26 1 5 0 118.147 111.172 6.975 0.473 0.466
C7 C8 #12 C9 1 1 2 0 99.148 109.445 -10.297 1.834 0.736
C7 C8 #12 H8 1 1 5 0 115.993 110.549 5.444 0.398 0.636
C9 C8 #12 H8 2 1 5 0 115.766 110.292 5.474 0.399 0.632
C8 C9 #13 C10 1 2 2 0 109.899 122.141 -12.242 2.396 0.672
C8 C9 #13 H9 1 2 5 0 124.271 120.108 4.163 0.165 0.446
C10 C9 #13 H9 2 2 5 0 125.820 121.004 4.816 0.263 0.535
C6 C10 #14 C9 1 2 2 0 107.233 122.141 -14.908 3.615 0.672
C6 C10 #14 H10 1 2 5 0 126.089 120.108 5.981 0.335 0.446
C9 C10 #14 H10 2 2 5 0 126.384 121.004 5.380 0.327 0.535
TOTAL ANGLE STRAIN ENERGY = 32.2843
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 P1 #1 C5 10 26 1 0 88.379 -13.796 0.032 -0.329 0.300
C5 P1 #1 N1 1 26 10 0 88.379 -13.796 0.127 -1.321 0.300
N1 P1 #1 C8 10 26 1 0 104.247 2.072 0.032 0.049 0.300
C8 P1 #1 N1 1 26 10 0 104.247 2.072 0.046 0.072 0.300
C5 P1 #1 C8 1 26 1 0 89.187 -8.867 0.127 -0.849 0.300
C8 P1 #1 C5 1 26 1 0 89.187 -8.867 0.046 -0.308 0.300
P1 N1 #3 N2 26 10 9 0 117.020 -6.186 0.032 -0.246 0.500
N2 N1 #3 P1 9 10 26 0 117.020 -6.186 0.040 -0.189 0.300
P1 N1 #3 C1 26 10 3 0 121.638 3.726 0.032 0.148 0.500
C1 N1 #3 P1 3 10 26 0 121.638 3.726 0.027 0.077 0.300
N2 N1 #3 C1 9 10 3 0 121.324 4.881 0.040 0.149 0.300
C1 N1 #3 N2 3 10 9 0 121.324 4.881 0.027 0.101 0.300
N1 N2 #4 C3 10 9 3 0 112.406 2.858 0.040 0.087 0.300
C3 N2 #4 N1 3 9 10 0 112.406 2.858 0.015 0.032 0.300
O1 C1 #5 N1 7 3 10 0 125.016 -2.136 0.011 -0.045 0.771
N1 C1 #5 O1 10 3 7 0 125.016 -2.136 0.027 -0.052 0.353
O1 C1 #5 C2 7 3 1 0 120.394 -4.016 0.011 -0.094 0.856
C2 C1 #5 O1 1 3 7 0 120.394 -4.016 0.018 -0.028 0.154
N1 C1 #5 C2 10 3 1 0 114.583 1.848 0.027 0.093 0.732
C2 C1 #5 N1 1 3 10 0 114.583 1.848 0.018 0.018 0.223
C1 C2 #6 H21 3 1 5 0 110.077 1.692 0.018 0.012 0.157
H21 C2 #6 C1 5 1 3 0 110.077 1.692 0.000 0.000 0.115
C1 C2 #6 H22 3 1 5 0 109.375 0.990 0.018 0.007 0.157
H22 C2 #6 C1 5 1 3 0 109.375 0.990 0.001 0.000 0.115
C1 C2 #6 H23 3 1 5 0 110.298 1.913 0.018 0.013 0.157
H23 C2 #6 C1 5 1 3 0 110.298 1.913 0.000 0.000 0.115
H21 C2 #6 H22 5 1 5 0 108.477 -0.359 0.000 0.000 0.115
H22 C2 #6 H21 5 1 5 0 108.477 -0.359 0.001 0.000 0.115
H21 C2 #6 H23 5 1 5 0 110.376 1.540 0.000 0.000 0.115
H23 C2 #6 H21 5 1 5 0 110.376 1.540 0.000 0.000 0.115
H22 C2 #6 H23 5 1 5 0 108.189 -0.647 0.001 0.000 0.115
H23 C2 #6 H22 5 1 5 0 108.189 -0.647 0.000 0.000 0.115
N2 C3 #7 C4 9 3 1 0 120.959 1.171 0.015 0.013 0.300
C4 C3 #7 N2 1 3 9 0 120.959 1.171 0.006 0.005 0.300
N2 C3 #7 C5 9 3 1 0 119.864 0.076 0.015 0.001 0.300
C5 C3 #7 N2 1 3 9 0 119.864 0.076 0.033 0.002 0.300
C4 C3 #7 C5 1 3 1 0 119.153 1.137 0.006 0.006 0.358
C5 C3 #7 C4 1 3 1 0 119.153 1.137 0.033 0.034 0.358
C3 C4 #8 H41 3 1 5 0 109.384 0.999 0.006 0.002 0.157
H41 C4 #8 C3 5 1 3 0 109.384 0.999 0.000 0.000 0.115
C3 C4 #8 H42 3 1 5 0 110.494 2.109 0.006 0.005 0.157
H42 C4 #8 C3 5 1 3 0 110.494 2.109 0.000 0.000 0.115
C3 C4 #8 H43 3 1 5 0 109.424 1.039 0.006 0.002 0.157
H43 C4 #8 C3 5 1 3 0 109.424 1.039 0.000 0.000 0.115
H41 C4 #8 H42 5 1 5 0 109.133 0.297 0.000 0.000 0.115
H42 C4 #8 H41 5 1 5 0 109.133 0.297 0.000 0.000 0.115
H41 C4 #8 H43 5 1 5 0 109.223 0.387 0.000 0.000 0.115
H43 C4 #8 H41 5 1 5 0 109.223 0.387 0.000 0.000 0.115
H42 C4 #8 H43 5 1 5 0 109.163 0.327 0.000 0.000 0.115
H43 C4 #8 H42 5 1 5 0 109.163 0.327 0.000 0.000 0.115
P1 C5 #9 C3 26 1 3 0 101.516 -15.039 0.127 -2.400 0.500
C3 C5 #9 P1 3 1 26 0 101.516 -15.039 0.033 -0.374 0.300
P1 C5 #9 C6 26 1 1 0 102.903 -6.976 0.127 -1.113 0.500
C6 C5 #9 P1 1 1 26 0 102.903 -6.976 0.040 -0.213 0.300
P1 C5 #9 H5 26 1 5 0 110.538 -0.634 0.127 -0.071 0.350
H5 C5 #9 P1 5 1 26 0 110.538 -0.634 0.000 0.000 0.050
C3 C5 #9 C6 3 1 1 0 113.807 6.290 0.033 0.048 0.092
C6 C5 #9 C3 1 1 3 0 113.807 6.290 0.040 0.135 0.211
C3 C5 #9 H5 3 1 5 0 111.782 3.397 0.033 0.044 0.157
H5 C5 #9 C3 5 1 3 0 111.782 3.397 0.000 0.000 0.115
C6 C5 #9 H5 1 1 5 0 114.993 4.444 0.040 0.102 0.227
H5 C5 #9 C6 5 1 1 0 114.993 4.444 0.000 0.000 0.070
C5 C6 #10 C7 1 1 1 0 106.515 -3.093 0.040 -0.065 0.206
C7 C6 #10 C5 1 1 1 0 106.515 -3.093 0.031 -0.050 0.206
C5 C6 #10 C10 1 1 2 0 108.299 -1.146 0.040 -0.016 0.136
C10 C6 #10 C5 2 1 1 0 108.299 -1.146 0.032 -0.018 0.197
C5 C6 #10 H6 1 1 5 0 114.840 4.291 0.040 0.099 0.227
H6 C6 #10 C5 5 1 1 0 114.840 4.291 -0.001 -0.001 0.070
C7 C6 #10 C10 1 1 2 0 98.875 -10.570 0.031 -0.112 0.136
C10 C6 #10 C7 2 1 1 0 98.875 -10.570 0.032 -0.168 0.197
C7 C6 #10 H6 1 1 5 0 113.087 2.538 0.031 0.045 0.227
H6 C6 #10 C7 5 1 1 0 113.087 2.538 -0.001 0.000 0.070
C10 C6 #10 H6 2 1 5 0 113.836 3.544 0.032 0.067 0.234
H6 C6 #10 C10 5 1 2 0 113.836 3.544 -0.001 -0.001 0.088
C6 C7 #11 C8 1 1 1 0 97.772 -11.836 0.031 -0.190 0.206
C8 C7 #11 C6 1 1 1 0 97.772 -11.836 0.022 -0.137 0.206
C6 C7 #11 H71 1 1 5 0 113.891 3.342 0.031 0.059 0.227
H71 C7 #11 C6 5 1 1 0 113.891 3.342 0.001 0.001 0.070
C6 C7 #11 H72 1 1 5 0 111.730 1.181 0.031 0.021 0.227
H72 C7 #11 C6 5 1 1 0 111.730 1.181 0.006 0.001 0.070
C8 C7 #11 H71 1 1 5 0 114.332 3.783 0.022 0.048 0.227
H71 C7 #11 C8 5 1 1 0 114.332 3.783 0.001 0.001 0.070
C8 C7 #11 H72 1 1 5 0 111.679 1.130 0.022 0.014 0.227
H72 C7 #11 C8 5 1 1 0 111.679 1.130 0.006 0.001 0.070
H71 C7 #11 H72 5 1 5 0 107.369 -1.467 0.001 -0.001 0.115
H72 C7 #11 H71 5 1 5 0 107.369 -1.467 0.006 -0.003 0.115
P1 C8 #12 C7 26 1 1 0 105.827 -4.052 0.046 -0.235 0.500
C7 C8 #12 P1 1 1 26 0 105.827 -4.052 0.022 -0.068 0.300
P1 C8 #12 C9 26 1 2 0 99.079 0.014 0.046 0.001 0.500
C9 C8 #12 P1 2 1 26 0 99.079 0.014 0.030 0.000 0.300
P1 C8 #12 H8 26 1 5 0 118.147 6.975 0.046 0.283 0.350
H8 C8 #12 P1 5 1 26 0 118.147 6.975 -0.003 -0.003 0.050
C7 C8 #12 C9 1 1 2 0 99.148 -10.297 0.022 -0.079 0.136
C9 C8 #12 C7 2 1 1 0 99.148 -10.297 0.030 -0.155 0.197
C7 C8 #12 H8 1 1 5 0 115.993 5.444 0.022 0.069 0.227
H8 C8 #12 C7 5 1 1 0 115.993 5.444 -0.003 -0.003 0.070
C9 C8 #12 H8 2 1 5 0 115.766 5.474 0.030 0.098 0.234
H8 C8 #12 C9 5 1 2 0 115.766 5.474 -0.003 -0.004 0.088
C8 C9 #13 C10 1 2 2 0 109.899 -12.242 0.030 -0.189 0.203
C10 C9 #13 C8 2 2 1 0 109.899 -12.242 0.013 -0.082 0.207
C8 C9 #13 H9 1 2 5 0 124.271 4.163 0.030 0.068 0.215
H9 C9 #13 C8 5 2 1 0 124.271 4.163 -0.001 -0.002 0.128
C10 C9 #13 H9 2 2 5 0 125.820 4.816 0.013 0.032 0.207
H9 C9 #13 C10 5 2 2 0 125.820 4.816 -0.001 -0.003 0.157
C6 C10 #14 C9 1 2 2 0 107.233 -14.908 0.032 -0.244 0.203
C9 C10 #14 C6 2 2 1 0 107.233 -14.908 0.013 -0.100 0.207
C6 C10 #14 H10 1 2 5 0 126.089 5.981 0.032 0.104 0.215
H10 C10 #14 C6 5 2 1 0 126.089 5.981 -0.003 -0.006 0.128
C9 C10 #14 H10 2 2 5 0 126.384 5.380 0.013 0.036 0.207
H10 C10 #14 C9 5 2 2 0 126.384 5.380 -0.003 -0.007 0.157
TOTAL STRETCH-BEND STRAIN ENERGY = -7.2618
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 P1 C5 C8 #12 10 26 1 1 75.700 0.000 0.000
N1 P1 C8 C5 #9 10 26 1 1 -87.953 0.000 0.000
C5 P1 C8 N1 #3 1 26 1 10 75.633 0.000 0.000
P1 N1 N2 C1 #5 26 10 9 3 -1.323 -0.001 -0.020
P1 N1 C1 N2 #4 26 10 3 9 1.384 -0.001 -0.020
N2 N1 C1 P1 #1 9 10 3 26 -1.379 -0.001 -0.020
O1 C1 N1 C2 #6 7 3 10 1 -0.891 0.002 0.129
O1 C1 C2 N1 #3 7 3 1 10 0.846 0.002 0.129
N1 C1 C2 O1 #2 10 3 1 7 -0.802 0.002 0.129
N2 C3 C4 C5 #9 9 3 1 1 1.566 0.007 0.130
N2 C3 C5 C4 #8 9 3 1 1 -1.548 0.007 0.130
C4 C3 C5 N2 #4 1 3 1 9 1.537 0.007 0.130
C8 C9 C10 H9 #26 1 2 2 5 0.894 0.000 0.013
C8 C9 H9 C10 #14 1 2 5 2 -1.017 0.000 0.013
C10 C9 H9 C8 #12 2 2 5 1 1.037 0.000 0.013
C6 C10 C9 H10 #27 1 2 2 5 4.790 0.007 0.013
C6 C10 H10 C9 #13 1 2 5 2 -5.664 0.009 0.013
C9 C10 H10 C6 #10 2 2 5 1 5.685 0.009 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0499
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #3 N2 #4 C3 26 10 9 3 0 5.066 0.047 0.000 6.000 0.000
P1 N1 #3 C1 #5 O1 26 10 3 7 0 -2.586 0.012 0.000 6.000 0.000
P1 N1 #3 C1 #5 C2 26 10 3 1 0 178.394 0.005 0.000 6.000 0.000
P1 C5 #9 C3 #7 N2 26 1 3 9 5 -7.347 0.000 0.000 0.000 0.000
P1 C5 #9 C3 #7 C4 26 1 3 1 0 174.426 0.012 0.000 0.000 0.550
P1 C5 #9 C6 #10 C7 26 1 1 1 5 40.845 0.180 0.200 -0.800 1.500
P1 C5 #9 C6 #10 C10 26 1 1 2 0 -64.673 0.004 0.000 0.000 0.300
P1 C5 #9 C6 #10 H6 26 1 1 5 0 166.857 0.034 0.000 0.000 0.300
P1 C8 #12 C7 #11 C6 26 1 1 1 5 56.159 -0.381 0.200 -0.800 1.500
P1 C8 #12 C7 #11 H71 26 1 1 5 0 -64.526 0.004 0.000 0.000 0.300
P1 C8 #12 C7 #11 H72 26 1 1 5 0 173.312 0.009 0.000 0.000 0.300
P1 C8 #12 C9 #13 C10 26 1 2 2 0 -80.719 -0.173 0.000 0.000 -0.650
P1 C8 #12 C9 #13 H9 26 1 2 5 0 100.363 0.000 0.000 0.000 0.000
O1 C1 #5 N1 #3 N2 7 3 10 9 0 175.794 0.032 0.000 6.000 0.000
O1 C1 #5 C2 #6 H21 7 3 1 5 0 -115.019 -0.662 0.659 -1.407 0.308
O1 C1 #5 C2 #6 H22 7 3 1 5 0 4.074 0.956 0.659 -1.407 0.308
O1 C1 #5 C2 #6 H23 7 3 1 5 0 122.946 -0.534 0.659 -1.407 0.308
N1 P1 #1 C5 #9 C3 10 26 1 3 5 7.614 0.361 0.000 0.000 0.376
N1 P1 #1 C5 #9 C6 10 26 1 1 0 -110.375 0.422 0.000 0.000 0.450
N1 P1 #1 C5 #9 H5 10 26 1 5 0 126.347 0.438 0.000 0.000 0.450
N1 P1 #1 C8 #12 C7 10 26 1 1 0 58.512 0.001 0.000 0.000 0.450
N1 P1 #1 C8 #12 C9 10 26 1 2 0 160.790 0.105 0.000 0.000 0.450
N1 P1 #1 C8 #12 H8 10 26 1 5 0 -73.424 0.053 0.000 0.000 0.450
N1 N2 #4 C3 #7 C4 10 9 3 1 0 -179.462 0.001 0.000 16.000 0.000
N1 N2 #4 C3 #7 C5 10 9 3 1 5 2.343 0.020 0.000 12.000 0.000
N1 C1 #5 C2 #6 H21 10 3 1 5 0 64.051 0.265 -0.412 0.693 0.087
N1 C1 #5 C2 #6 H22 10 3 1 5 0 -176.856 0.002 -0.412 0.693 0.087
N1 C1 #5 C2 #6 H23 10 3 1 5 0 -57.984 0.183 -0.412 0.693 0.087
N2 N1 #3 P1 #1 C5 9 10 26 1 5 -7.841 0.000 0.000 0.000 0.000
N2 N1 #3 P1 #1 C8 9 10 26 1 0 -96.590 0.000 0.000 0.000 0.000
N2 N1 #3 C1 #5 C2 9 10 3 1 0 -3.226 0.019 0.000 6.000 0.000
N2 C3 #7 C4 #8 H41 9 3 1 5 0 -111.371 0.632 0.000 0.400 0.300
N2 C3 #7 C4 #8 H42 9 3 1 5 0 8.790 0.294 0.000 0.400 0.300
N2 C3 #7 C4 #8 H43 9 3 1 5 0 129.014 0.525 0.000 0.400 0.300
N2 C3 #7 C5 #9 C6 9 3 1 1 0 102.468 0.622 0.000 0.400 0.300
N2 C3 #7 C5 #9 H5 9 3 1 5 0 -125.184 0.562 0.000 0.400 0.300
C1 N1 #3 P1 #1 C5 3 10 26 1 0 170.606 0.000 0.000 0.000 0.000
C1 N1 #3 P1 #1 C8 3 10 26 1 0 81.857 0.000 0.000 0.000 0.000
C1 N1 #3 N2 #4 C3 3 10 9 3 0 -173.385 0.080 0.000 6.000 0.000
C3 C5 #9 P1 #1 C8 3 1 26 1 0 111.891 0.430 0.000 0.000 0.450
C3 C5 #9 C6 #10 C7 3 1 1 1 0 -68.117 -0.083 0.066 -0.156 0.143
C3 C5 #9 C6 #10 C10 3 1 1 2 0 -173.634 0.008 0.000 0.000 0.300
C3 C5 #9 C6 #10 H6 3 1 1 5 0 57.895 -0.154 -0.256 0.058 0.000
C4 C3 #7 C5 #9 C6 1 3 1 1 0 -75.759 0.318 0.103 0.177 0.545
C4 C3 #7 C5 #9 H5 1 3 1 5 0 56.588 0.007 -0.073 0.085 0.531
C5 P1 #1 C8 #12 C7 1 26 1 1 5 -29.609 0.192 0.000 0.000 0.376
C5 P1 #1 C8 #12 C9 1 26 1 2 0 72.669 0.048 0.000 0.000 0.450
C5 P1 #1 C8 #12 H8 1 26 1 5 0 -161.546 0.097 0.000 0.000 0.450
C5 C3 #7 C4 #8 H41 1 3 1 5 0 66.836 0.038 -0.073 0.085 0.531
C5 C3 #7 C4 #8 H42 1 3 1 5 0 -173.003 0.019 -0.073 0.085 0.531
C5 C3 #7 C4 #8 H43 1 3 1 5 0 -52.779 0.014 -0.073 0.085 0.531
C5 C6 #10 C7 #11 C8 1 1 1 1 5 -63.108 -0.323 0.144 -0.547 1.126
C5 C6 #10 C7 #11 H71 1 1 1 5 0 57.907 0.038 0.639 -0.630 0.264
C5 C6 #10 C7 #11 H72 1 1 1 5 0 179.778 0.000 0.639 -0.630 0.264
C5 C6 #10 C10 #14 C9 1 1 2 2 0 76.306 -0.155 -0.494 0.274 -0.630
C5 C6 #10 C10 #14 H10 1 1 2 5 0 -97.763 0.282 0.075 0.000 0.358
C6 C5 #9 P1 #1 C8 1 1 26 1 5 -6.098 0.366 0.000 0.000 0.376
C6 C7 #11 C8 #12 C9 1 1 1 2 5 -46.068 -0.055 0.200 -0.800 1.500
C6 C7 #11 C8 #12 H8 1 1 1 5 0 -170.705 0.003 0.639 -0.630 0.264
C6 C10 #14 C9 #13 C8 1 2 2 1 5 4.770 0.083 0.000 12.000 0.000
C6 C10 #14 C9 #13 H9 1 2 2 5 0 -176.332 0.049 0.000 12.000 0.000
C7 C6 #10 C5 #9 H5 1 1 1 5 0 161.102 0.011 0.639 -0.630 0.264
C7 C6 #10 C10 #14 C9 1 1 2 2 5 -34.467 -0.250 0.000 0.000 -0.650
C7 C6 #10 C10 #14 H10 1 1 2 5 0 151.464 0.170 0.075 0.000 0.358
C7 C8 #12 C9 #13 C10 1 1 2 2 5 27.069 -0.375 0.000 0.000 -0.650
C7 C8 #12 C9 #13 H9 1 1 2 5 0 -151.849 0.166 0.075 0.000 0.358
C8 P1 #1 C5 #9 H5 1 26 1 5 0 -129.375 0.423 0.000 0.000 0.450
C8 C7 #11 C6 #10 C10 1 1 1 2 5 49.086 -0.172 0.200 -0.800 1.500
C8 C7 #11 C6 #10 H6 1 1 1 5 0 169.829 0.004 0.639 -0.630 0.264
C8 C9 #13 C10 #14 H10 1 2 2 5 0 178.817 0.005 0.000 12.000 0.000
C9 C8 #12 C7 #11 H71 2 1 1 5 0 -166.753 -0.001 0.321 -0.411 0.144
C9 C8 #12 C7 #11 H72 2 1 1 5 0 71.085 -0.143 0.321 -0.411 0.144
C9 C10 #14 C6 #10 H6 2 2 1 5 0 -154.658 -0.254 0.501 -0.410 -0.535
C10 C6 #10 C5 #9 H5 2 1 1 5 0 55.585 -0.027 0.321 -0.411 0.144
C10 C6 #10 C7 #11 H71 2 1 1 5 0 170.101 0.000 0.321 -0.411 0.144
C10 C6 #10 C7 #11 H72 2 1 1 5 0 -68.027 -0.127 0.321 -0.411 0.144
C10 C9 #13 C8 #12 H8 2 2 1 5 0 151.865 -0.303 0.501 -0.410 -0.535
H5 C5 #9 C6 #10 H6 5 1 1 5 0 -72.886 -1.048 0.284 -1.386 0.314
H6 C6 #10 C7 #11 H71 5 1 1 5 0 -69.156 -1.000 0.284 -1.386 0.314
H6 C6 #10 C7 #11 H72 5 1 1 5 0 52.715 -0.638 0.284 -1.386 0.314
H6 C6 #10 C10 #14 H10 5 1 2 5 0 31.273 -0.449 -0.523 -0.228 0.208
H71 C7 #11 C8 #12 H8 5 1 1 5 0 68.611 -0.992 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H8 5 1 1 5 0 -53.552 -0.662 0.284 -1.386 0.314
H8 C8 #12 C9 #13 H9 5 1 2 5 0 -27.053 -0.422 -0.523 -0.228 0.208
H9 C9 #13 C10 #14 H10 5 2 2 5 0 -2.286 0.019 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.7123
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
47.708 16.628 41.735 -25.107 29.281 1.799
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 P1 #1 3.066 2.129 3.640 -1.511 10.561 4.189 0.100
N2 #4 O1 #2 3.577 -0.071 0.094 -0.165 20.041 3.655 0.072
C2 #6 P1 #1 4.114 -0.108 0.216 -0.324 -0.846 4.310 0.119
C2 #6 N2 #4 2.753 2.031 3.276 -1.245 -2.775 3.867 0.069
C3 #7 C1 #5 3.543 0.000 0.291 -0.291 12.937 3.984 0.068
C3 #7 C2 #6 4.052 -0.066 0.051 -0.117 1.620 3.961 0.068
C4 #8 P1 #1 4.169 -0.114 0.182 -0.297 -0.835 4.310 0.119
C4 #8 N1 #3 3.657 -0.053 0.164 -0.218 -0.410 3.914 0.070
C5 #9 C1 #5 3.970 -0.068 0.066 -0.133 8.033 3.961 0.068
C6 #10 N1 #3 3.506 -0.011 0.275 -0.286 -0.968 3.914 0.070
C6 #10 N2 #4 3.438 0.001 0.299 -0.298 -5.053 3.867 0.069
C6 #10 C4 #8 3.332 0.121 0.523 -0.402 0.621 3.938 0.068
C7 #11 N1 #3 3.144 0.387 0.966 -0.579 0.000 3.914 0.070
C7 #11 N2 #4 3.376 0.035 0.370 -0.335 0.000 3.867 0.069
C7 #11 C1 #5 4.036 -0.067 0.053 -0.120 0.000 3.961 0.068
C7 #11 C3 #7 3.059 0.704 1.428 -0.724 0.000 3.961 0.068
C7 #11 C4 #8 4.052 -0.065 0.047 -0.112 0.000 3.938 0.068
C8 #12 O1 #2 3.662 -0.066 0.089 -0.155 -15.558 3.747 0.067
C8 #12 N2 #4 3.671 -0.061 0.134 -0.195 -10.455 3.867 0.069
C8 #12 C1 #5 3.581 -0.023 0.238 -0.261 11.906 3.961 0.068
C8 #12 C3 #7 3.583 -0.023 0.237 -0.261 6.860 3.961 0.068
C9 #13 N1 #3 4.054 -0.068 0.068 -0.136 1.749 4.055 0.068
C9 #13 C3 #7 4.267 -0.063 0.039 -0.102 -7.272 4.095 0.067
C9 #13 C5 #9 2.945 1.641 2.726 -1.086 -5.461 4.075 0.067
C10 #14 P1 #1 3.068 4.740 7.371 -2.631 5.336 4.403 0.128
C10 #14 N1 #3 4.381 -0.057 0.025 -0.082 2.160 4.055 0.068
C10 #14 C3 #7 3.869 -0.057 0.137 -0.194 -6.008 4.095 0.067
C10 #14 C4 #8 4.703 -0.042 0.010 -0.052 -1.228 4.075 0.067
H21 #15 P1 #1 4.443 -0.032 0.013 -0.045 0.000 4.087 0.039
H21 #15 O1 #2 3.067 -0.028 0.084 -0.112 0.000 3.280 0.036
H21 #15 N1 #3 2.758 0.298 0.611 -0.313 0.000 3.563 0.030
H21 #15 N2 #4 2.732 0.262 0.566 -0.304 0.000 3.489 0.031
H22 #16 O1 #2 2.498 0.459 0.881 -0.422 0.000 3.280 0.036
H22 #16 N1 #3 3.364 -0.025 0.061 -0.087 0.000 3.563 0.030
H23 #17 P1 #1 4.398 -0.033 0.015 -0.048 0.000 4.087 0.039
H23 #17 O1 #2 3.112 -0.032 0.070 -0.102 0.000 3.280 0.036
H23 #17 N1 #3 2.717 0.369 0.713 -0.344 0.000 3.563 0.030
H23 #17 N2 #4 2.694 0.324 0.656 -0.333 0.000 3.489 0.031
H41 #18 N2 #4 3.093 0.002 0.139 -0.137 0.000 3.489 0.031
H41 #18 C5 #9 2.922 0.128 0.346 -0.218 0.000 3.599 0.028
H41 #18 C6 #10 3.107 0.025 0.171 -0.146 0.000 3.599 0.028
H41 #18 C7 #11 3.811 -0.025 0.013 -0.039 0.000 3.599 0.028
H42 #19 N2 #4 2.559 0.644 1.107 -0.463 0.000 3.489 0.031
H42 #19 C5 #9 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028
H43 #20 P1 #1 4.508 -0.030 0.011 -0.041 0.000 4.087 0.039
H43 #20 N2 #4 3.191 -0.016 0.095 -0.112 0.000 3.489 0.031
H43 #20 C5 #9 2.821 0.233 0.505 -0.272 0.000 3.599 0.028
H43 #20 C6 #10 3.691 -0.027 0.020 -0.048 0.000 3.599 0.028
H5 #21 N1 #3 3.394 -0.027 0.055 -0.082 0.000 3.563 0.030
H5 #21 N2 #4 3.208 -0.019 0.089 -0.108 0.000 3.489 0.031
H5 #21 C4 #8 2.891 0.155 0.388 -0.233 0.000 3.599 0.028
H5 #21 C7 #11 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028
H5 #21 C8 #12 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028
H5 #21 C9 #13 3.389 -0.003 0.100 -0.102 0.000 3.793 0.025
H5 #21 C10 #14 2.760 0.560 0.944 -0.384 0.000 3.793 0.025
H5 #21 H43 #20 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022
H6 #22 P1 #1 3.778 -0.026 0.105 -0.131 0.000 4.087 0.039
H6 #22 C3 #7 2.888 0.182 0.426 -0.244 0.000 3.633 0.027
H6 #22 C4 #8 3.137 0.016 0.153 -0.137 0.000 3.599 0.028
H6 #22 C8 #12 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H6 #22 C9 #13 3.242 0.032 0.168 -0.136 0.000 3.793 0.025
H6 #22 H41 #18 2.595 0.010 0.114 -0.104 0.000 2.970 0.022
H6 #22 H5 #21 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022
H71 #23 P1 #1 2.986 0.847 1.443 -0.596 0.000 4.087 0.039
H71 #23 N1 #3 2.744 0.322 0.646 -0.323 0.000 3.563 0.030
H71 #23 N2 #4 2.767 0.214 0.494 -0.280 0.000 3.489 0.031
H71 #23 C1 #5 3.512 -0.026 0.042 -0.068 0.000 3.633 0.027
H71 #23 C3 #7 2.732 0.413 0.761 -0.348 0.000 3.633 0.027
H71 #23 C4 #8 3.672 -0.028 0.022 -0.049 0.000 3.599 0.028
H71 #23 C5 #9 2.738 0.362 0.692 -0.330 0.000 3.599 0.028
H71 #23 C9 #13 3.325 0.009 0.125 -0.116 0.000 3.793 0.025
H71 #23 C10 #14 3.331 0.008 0.123 -0.114 0.000 3.793 0.025
H71 #23 H6 #22 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022
H72 #24 P1 #1 3.736 -0.020 0.121 -0.141 0.000 4.087 0.039
H72 #24 C5 #9 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H72 #24 C9 #13 2.650 0.887 1.385 -0.498 0.000 3.793 0.025
H72 #24 C10 #14 2.624 0.984 1.513 -0.529 0.000 3.793 0.025
H72 #24 H6 #22 2.539 0.028 0.148 -0.120 0.000 2.970 0.022
H8 #25 O1 #2 3.366 -0.035 0.026 -0.061 0.000 3.280 0.036
H8 #25 N1 #3 3.296 -0.020 0.079 -0.099 0.000 3.563 0.030
H8 #25 C1 #5 3.591 -0.027 0.032 -0.059 0.000 3.633 0.027
H8 #25 C5 #9 3.728 -0.027 0.018 -0.045 0.000 3.599 0.028
H8 #25 C6 #10 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H8 #25 C10 #14 3.275 0.022 0.150 -0.128 0.000 3.793 0.025
H8 #25 H71 #23 2.699 -0.009 0.071 -0.080 0.000 2.970 0.022
H8 #25 H72 #24 2.577 0.015 0.124 -0.109 0.000 2.970 0.022
H9 #26 P1 #1 3.267 0.237 0.572 -0.335 -2.611 4.087 0.039
H9 #26 C6 #10 3.359 -0.021 0.067 -0.088 1.514 3.599 0.028
H9 #26 C7 #11 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028
H9 #26 H8 #25 2.633 0.002 0.096 -0.095 0.000 2.970 0.022
H10 #27 P1 #1 3.975 -0.038 0.056 -0.094 -2.869 4.087 0.039
H10 #27 C5 #9 3.197 0.001 0.122 -0.121 2.622 3.599 0.028
H10 #27 C7 #11 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028
H10 #27 C8 #12 3.392 -0.023 0.059 -0.083 3.311 3.599 0.028
H10 #27 H5 #21 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022
H10 #27 H6 #22 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H10 #27 H9 #26 2.620 0.004 0.102 -0.098 2.099 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-DEOXY-1-NITRO-BETA-D-RIBOFURANOSE (AT 130 DEG.K) 981051412
New Structure Name/Conformational Index: FACREG
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 10
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR N1 #2 NO2 O10 #3 O2N O20 #4 O2N
C2 #5 CR O2 #6 OR C3 #7 CR O3 #8 OR
C4 #9 CR O4 #10 OR C5 #11 CR H1 #12 HC
H2 #13 HC H20 #14 HOR H3 #15 HC H30 #16 HOR
H4 #17 HC H51 #18 HC H52 #19 HC H50 #20 HOR
O5 #21 OR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 N1 #2 45 O10 #3 32 O20 #4 32
C2 #5 1 O2 #6 6 C3 #7 1 O3 #8 6
C4 #9 1 O4 #10 6 C5 #11 1 H1 #12 5
H2 #13 5 H20 #14 21 H3 #15 5 H30 #16 21
H4 #17 5 H51 #18 5 H52 #19 5 H50 #20 21
O5 #21 6
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 N1 #2 0.000 O10 #3 0.000 O20 #4 0.000
C2 #5 0.000 O2 #6 0.000 C3 #7 0.000 O3 #8 0.000
C4 #9 0.000 O4 #10 0.000 C5 #11 0.000 H1 #12 0.000
H2 #13 0.000 H20 #14 0.000 H3 #15 0.000 H30 #16 0.000
H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H50 #20 0.000
O5 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.520 N1 #2 0.800 O10 #3 -0.520 O20 #4 -0.520
C2 #5 0.280 O2 #6 -0.680 C3 #7 0.280 O3 #8 -0.680
C4 #9 0.280 O4 #10 -0.560 C5 #11 0.280 H1 #12 0.000
H2 #13 0.000 H20 #14 0.400 H3 #15 0.000 H30 #16 0.400
H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H50 #20 0.400
O5 #21 -0.680
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 113.76826
Bond Stretching 1.58717
Angle Bending 5.96937
Out-of-Plane Bending 0.08306
Stretch-Bend 0.46202
Bond Torsion
Rotatable Bonds 2.84416
Ring Bonds 10.73836
Total Torsion 13.58252
Nonbonded
vdW Repulsion 26.94930
vdW Attraction -17.92287
Net vdW 9.02643
Electrostatic 83.05770
RMS gradient = 3.49E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #2 1 45 0 1.515 1.480 0.035 0.325 3.844
C1 #1 C2 #5 1 1 0 1.523 1.508 0.015 0.069 4.258
C1 #1 O4 #10 1 6 0 1.445 1.418 0.027 0.249 5.047
C1 #1 H1 #12 1 5 0 1.095 1.093 0.002 0.001 4.766
N1 #2 O10 #3 45 32 0 1.240 1.233 0.007 0.029 9.420
N1 #2 O20 #4 45 32 0 1.239 1.233 0.006 0.023 9.420
C2 #5 O2 #6 1 6 0 1.445 1.418 0.027 0.250 5.047
C2 #5 C3 #7 1 1 0 1.523 1.508 0.015 0.066 4.258
C2 #5 H2 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
O2 #6 H20 #14 6 21 0 0.976 0.972 0.004 0.007 7.794
C3 #7 O3 #8 1 6 0 1.421 1.418 0.003 0.003 5.047
C3 #7 C4 #9 1 1 0 1.526 1.508 0.018 0.091 4.258
C3 #7 H3 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
O3 #8 H30 #16 6 21 0 0.980 0.972 0.008 0.039 7.794
C4 #9 O4 #10 1 6 0 1.446 1.418 0.028 0.272 5.047
C4 #9 C5 #11 1 1 0 1.528 1.508 0.020 0.119 4.258
C4 #9 H4 #17 1 5 0 1.097 1.093 0.004 0.007 4.766
C5 #11 H51 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #11 H52 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #11 O5 #21 1 6 0 1.428 1.418 0.010 0.033 5.047
H50 #20 O5 #21 21 6 0 0.973 0.972 0.001 0.000 7.794
TOTAL BOND STRAIN ENERGY = 1.5872
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 C2 45 1 1 0 108.234 105.028 3.206 0.264 1.197
N1 C1 #1 O4 45 1 6 0 109.297 104.438 4.859 0.762 1.523
N1 C1 #1 H1 45 1 5 0 107.795 105.197 2.598 0.108 0.741
C2 C1 #1 O4 1 1 6 0 108.612 108.133 0.479 0.005 0.992
C2 C1 #1 H1 1 1 5 0 113.809 110.549 3.260 0.145 0.636
O4 C1 #1 H1 6 1 5 0 109.021 108.577 0.444 0.003 0.781
C1 N1 #2 O10 1 45 32 0 118.080 118.182 -0.102 0.000 1.260
C1 N1 #2 O20 1 45 32 0 116.555 118.182 -1.627 0.074 1.260
O10 N1 #2 O20 32 45 32 0 125.280 128.036 -2.756 0.249 1.467
C1 C2 #5 O2 1 1 6 0 111.569 108.133 3.436 0.251 0.992
C1 C2 #5 C3 1 1 1 0 102.033 109.608 -7.575 1.127 0.851
C1 C2 #5 H2 1 1 5 0 115.626 110.549 5.077 0.347 0.636
O2 C2 #5 C3 6 1 1 0 107.762 108.133 -0.371 0.003 0.992
O2 C2 #5 H2 6 1 5 0 106.983 108.577 -1.594 0.044 0.781
C3 C2 #5 H2 1 1 5 0 112.672 110.549 2.123 0.062 0.636
C2 O2 #6 H20 1 6 21 0 108.010 106.503 1.507 0.039 0.793
C2 C3 #7 O3 1 1 6 0 111.863 108.133 3.730 0.295 0.992
C2 C3 #7 C4 1 1 1 0 101.968 109.608 -7.640 1.147 0.851
C2 C3 #7 H3 1 1 5 0 110.566 110.549 0.017 0.000 0.636
O3 C3 #7 C4 6 1 1 0 112.894 108.133 4.761 0.477 0.992
O3 C3 #7 H3 6 1 5 0 108.595 108.577 0.018 0.000 0.781
C4 C3 #7 H3 1 1 5 0 110.868 110.549 0.319 0.001 0.636
C3 O3 #8 H30 1 6 21 0 105.721 106.503 -0.782 0.011 0.793
C3 C4 #9 O4 1 1 6 0 105.867 108.133 -2.266 0.113 0.992
C3 C4 #9 C5 1 1 1 0 112.478 109.608 2.870 0.151 0.851
C3 C4 #9 H4 1 1 5 0 111.292 110.549 0.743 0.008 0.636
O4 C4 #9 C5 6 1 1 0 110.543 108.133 2.410 0.124 0.992
O4 C4 #9 H4 6 1 5 0 107.238 108.577 -1.339 0.031 0.781
C5 C4 #9 H4 1 1 5 0 109.260 110.549 -1.289 0.023 0.636
C1 O4 #10 C4 1 6 1 0 107.570 106.926 0.644 0.011 1.197
C4 C5 #11 H51 1 1 5 0 110.733 110.549 0.184 0.000 0.636
C4 C5 #11 H52 1 1 5 0 111.059 110.549 0.510 0.004 0.636
C4 C5 #11 O5 1 1 6 0 109.814 108.133 1.681 0.061 0.992
H51 C5 #11 H52 5 1 5 0 109.569 108.836 0.733 0.006 0.516
H51 C5 #11 O5 5 1 6 0 107.722 108.577 -0.855 0.013 0.781
H52 C5 #11 O5 5 1 6 0 107.841 108.577 -0.735 0.009 0.781
C5 O5 #21 H50 1 6 21 0 106.969 106.503 0.466 0.004 0.793
TOTAL ANGLE STRAIN ENERGY = 5.9694
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 C2 45 1 1 0 108.234 3.206 0.035 0.086 0.300
C2 C1 #1 N1 1 1 45 0 108.234 3.206 0.015 0.037 0.300
N1 C1 #1 O4 45 1 6 0 109.297 4.859 0.035 0.130 0.300
O4 C1 #1 N1 6 1 45 0 109.297 4.859 0.027 0.099 0.300
N1 C1 #1 H1 45 1 5 0 107.795 2.598 0.035 0.069 0.300
H1 C1 #1 N1 5 1 45 0 107.795 2.598 0.002 0.001 0.100
C2 C1 #1 O4 1 1 6 0 108.612 0.479 0.015 0.003 0.173
O4 C1 #1 C2 6 1 1 0 108.612 0.479 0.027 0.014 0.417
C2 C1 #1 H1 1 1 5 0 113.809 3.260 0.015 0.028 0.227
H1 C1 #1 C2 5 1 1 0 113.809 3.260 0.002 0.001 0.070
O4 C1 #1 H1 6 1 5 0 109.021 0.444 0.027 0.013 0.436
H1 C1 #1 O4 5 1 6 0 109.021 0.444 0.002 0.000 0.013
C1 N1 #2 O10 1 45 32 0 118.080 -0.102 0.035 -0.003 0.300
O10 N1 #2 C1 32 45 1 0 118.080 -0.102 0.007 -0.001 0.300
C1 N1 #2 O20 1 45 32 0 116.555 -1.627 0.035 -0.044 0.300
O20 N1 #2 C1 32 45 1 0 116.555 -1.627 0.006 -0.007 0.300
O10 N1 #2 O20 32 45 32 0 125.280 -2.756 0.007 -0.014 0.300
O20 N1 #2 O10 32 45 32 0 125.280 -2.756 0.006 -0.012 0.300
C1 C2 #5 O2 1 1 6 0 111.569 3.436 0.015 0.023 0.173
O2 C2 #5 C1 6 1 1 0 111.569 3.436 0.027 0.097 0.417
C1 C2 #5 C3 1 1 1 0 102.033 -7.575 0.015 -0.060 0.206
C3 C2 #5 C1 1 1 1 0 102.033 -7.575 0.015 -0.058 0.206
C1 C2 #5 H2 1 1 5 0 115.626 5.077 0.015 0.044 0.227
H2 C2 #5 C1 5 1 1 0 115.626 5.077 0.002 0.002 0.070
O2 C2 #5 C3 6 1 1 0 107.762 -0.371 0.027 -0.010 0.417
C3 C2 #5 O2 1 1 6 0 107.762 -0.371 0.015 -0.002 0.173
O2 C2 #5 H2 6 1 5 0 106.983 -1.594 0.027 -0.047 0.436
H2 C2 #5 O2 5 1 6 0 106.983 -1.594 0.002 0.000 0.013
C3 C2 #5 H2 1 1 5 0 112.672 2.123 0.015 0.018 0.227
H2 C2 #5 C3 5 1 1 0 112.672 2.123 0.002 0.001 0.070
C2 O2 #6 H20 1 6 21 0 108.010 1.507 0.027 0.026 0.256
H20 O2 #6 C2 21 6 1 0 108.010 1.507 0.004 0.002 0.143
C2 C3 #7 O3 1 1 6 0 111.863 3.730 0.015 0.024 0.173
O3 C3 #7 C2 6 1 1 0 111.863 3.730 0.003 0.012 0.417
C2 C3 #7 C4 1 1 1 0 101.968 -7.640 0.015 -0.059 0.206
C4 C3 #7 C2 1 1 1 0 101.968 -7.640 0.018 -0.069 0.206
C2 C3 #7 H3 1 1 5 0 110.566 0.017 0.015 0.000 0.227
H3 C3 #7 C2 5 1 1 0 110.566 0.017 0.002 0.000 0.070
O3 C3 #7 C4 6 1 1 0 112.894 4.761 0.003 0.015 0.417
C4 C3 #7 O3 1 1 6 0 112.894 4.761 0.018 0.036 0.173
O3 C3 #7 H3 6 1 5 0 108.595 0.018 0.003 0.000 0.436
H3 C3 #7 O3 5 1 6 0 108.595 0.018 0.002 0.000 0.013
C4 C3 #7 H3 1 1 5 0 110.868 0.319 0.018 0.003 0.227
H3 C3 #7 C4 5 1 1 0 110.868 0.319 0.002 0.000 0.070
C3 O3 #8 H30 1 6 21 0 105.721 -0.782 0.003 -0.001 0.256
H30 O3 #8 C3 21 6 1 0 105.721 -0.782 0.008 -0.002 0.143
C3 C4 #9 O4 1 1 6 0 105.867 -2.266 0.018 -0.017 0.173
O4 C4 #9 C3 6 1 1 0 105.867 -2.266 0.028 -0.067 0.417
C3 C4 #9 C5 1 1 1 0 112.478 2.870 0.018 0.026 0.206
C5 C4 #9 C3 1 1 1 0 112.478 2.870 0.020 0.030 0.206
C3 C4 #9 H4 1 1 5 0 111.292 0.743 0.018 0.007 0.227
H4 C4 #9 C3 5 1 1 0 111.292 0.743 0.004 0.001 0.070
O4 C4 #9 C5 6 1 1 0 110.543 2.410 0.028 0.071 0.417
C5 C4 #9 O4 1 1 6 0 110.543 2.410 0.020 0.021 0.173
O4 C4 #9 H4 6 1 5 0 107.238 -1.339 0.028 -0.041 0.436
H4 C4 #9 O4 5 1 6 0 107.238 -1.339 0.004 0.000 0.013
C5 C4 #9 H4 1 1 5 0 109.260 -1.289 0.020 -0.015 0.227
H4 C4 #9 C5 5 1 1 0 109.260 -1.289 0.004 -0.001 0.070
C1 O4 #10 C4 1 6 1 0 107.570 0.644 0.027 0.013 0.309
C4 O4 #10 C1 1 6 1 0 107.570 0.644 0.028 0.014 0.309
C4 C5 #11 H51 1 1 5 0 110.733 0.184 0.020 0.002 0.227
H51 C5 #11 C4 5 1 1 0 110.733 0.184 0.002 0.000 0.070
C4 C5 #11 H52 1 1 5 0 111.059 0.510 0.020 0.006 0.227
H52 C5 #11 C4 5 1 1 0 111.059 0.510 0.001 0.000 0.070
C4 C5 #11 O5 1 1 6 0 109.814 1.681 0.020 0.015 0.173
O5 C5 #11 C4 6 1 1 0 109.814 1.681 0.010 0.017 0.417
H51 C5 #11 H52 5 1 5 0 109.569 0.733 0.002 0.000 0.115
H52 C5 #11 H51 5 1 5 0 109.569 0.733 0.001 0.000 0.115
H51 C5 #11 O5 5 1 6 0 107.722 -0.855 0.002 0.000 0.013
O5 C5 #11 H51 6 1 5 0 107.722 -0.855 0.010 -0.009 0.436
H52 C5 #11 O5 5 1 6 0 107.841 -0.735 0.001 0.000 0.013
O5 C5 #11 H52 6 1 5 0 107.841 -0.735 0.010 -0.008 0.436
C5 O5 #21 H50 1 6 21 0 106.969 0.466 0.010 0.003 0.256
H50 O5 #21 C5 21 6 1 0 106.969 0.466 0.001 0.000 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4620
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 O10 O20 #4 1 45 32 32 -2.836 0.026 0.150
C1 N1 O20 O10 #3 1 45 32 32 2.797 0.026 0.150
O10 N1 O20 C1 #1 32 45 32 1 -3.065 0.031 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0831
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #5 O2 #6 H20 1 1 6 21 0 76.188 0.295 0.000 0.270 0.237
C1 C2 #5 C3 #7 O3 1 1 1 6 0 155.559 0.440 -0.688 1.757 0.477
C1 C2 #5 C3 #7 C4 1 1 1 1 5 34.658 0.381 0.144 -0.547 1.126
C1 C2 #5 C3 #7 H3 1 1 1 5 0 -83.275 -0.178 0.639 -0.630 0.264
C1 O4 #10 C4 #9 C3 1 6 1 1 5 22.627 -0.374 0.000 0.243 -0.596
C1 O4 #10 C4 #9 C5 1 6 1 1 0 144.698 0.670 -0.681 0.755 0.755
C1 O4 #10 C4 #9 H4 1 6 1 5 0 -96.284 0.947 0.571 0.319 0.570
N1 C1 #1 C2 #5 O2 45 1 1 6 0 -149.176 0.156 0.000 0.000 0.300
N1 C1 #1 C2 #5 C3 45 1 1 1 0 96.010 0.196 0.000 0.000 0.300
N1 C1 #1 C2 #5 H2 45 1 1 5 0 -26.630 0.176 0.000 0.000 0.300
N1 C1 #1 O4 #10 C4 45 1 6 1 0 -117.714 0.199 0.000 0.000 0.200
O10 N1 #2 C1 #1 C2 32 45 1 1 0 -69.865 0.007 0.000 0.000 0.100
O10 N1 #2 C1 #1 O4 32 45 1 6 0 48.260 0.009 0.000 0.000 0.100
O10 N1 #2 C1 #1 H1 32 45 1 5 0 166.623 0.015 0.000 0.000 0.125
O20 N1 #2 C1 #1 C2 32 45 1 1 0 106.965 0.089 0.000 0.000 0.100
O20 N1 #2 C1 #1 O4 32 45 1 6 0 -134.911 0.086 0.000 0.000 0.100
O20 N1 #2 C1 #1 H1 32 45 1 5 0 -16.547 0.103 0.000 0.000 0.125
C2 C1 #1 O4 #10 C4 1 1 6 1 5 0.174 -0.596 0.000 0.243 -0.596
C2 C3 #7 O3 #8 H30 1 1 6 21 0 -34.908 0.177 0.000 0.270 0.237
C2 C3 #7 C4 #9 O4 1 1 1 6 5 -36.206 0.018 0.000 0.000 0.054
C2 C3 #7 C4 #9 C5 1 1 1 1 0 -157.029 0.214 0.103 0.681 0.332
C2 C3 #7 C4 #9 H4 1 1 1 5 0 79.989 -0.170 0.639 -0.630 0.264
O2 C2 #5 C1 #1 O4 6 1 1 6 0 92.263 2.128 0.408 1.397 0.961
O2 C2 #5 C1 #1 H1 6 1 1 5 0 -29.371 -0.210 -0.654 1.072 0.279
O2 C2 #5 C3 #7 O3 6 1 1 6 0 37.979 1.179 0.408 1.397 0.961
O2 C2 #5 C3 #7 C4 6 1 1 1 0 -82.921 1.496 -0.688 1.757 0.477
O2 C2 #5 C3 #7 H3 6 1 1 5 0 159.145 0.190 -0.654 1.072 0.279
C3 C2 #5 C1 #1 O4 1 1 1 6 5 -22.551 0.037 0.000 0.000 0.054
C3 C2 #5 C1 #1 H1 1 1 1 5 0 -144.185 0.016 0.639 -0.630 0.264
C3 C2 #5 O2 #6 H20 1 1 6 21 0 -172.587 0.013 0.000 0.270 0.237
C3 C4 #9 C5 #11 H51 1 1 1 5 0 70.091 -0.111 0.639 -0.630 0.264
C3 C4 #9 C5 #11 H52 1 1 1 5 0 -51.881 0.139 0.639 -0.630 0.264
C3 C4 #9 C5 #11 O5 1 1 1 6 0 -171.071 0.064 -0.688 1.757 0.477
O3 C3 #7 C2 #5 H2 6 1 1 5 0 -79.810 0.722 -0.654 1.072 0.279
O3 C3 #7 C4 #9 O4 6 1 1 6 0 -156.387 0.564 0.408 1.397 0.961
O3 C3 #7 C4 #9 C5 6 1 1 1 0 82.789 1.493 -0.688 1.757 0.477
O3 C3 #7 C4 #9 H4 6 1 1 5 0 -40.192 -0.062 -0.654 1.072 0.279
C4 C3 #7 C2 #5 H2 1 1 1 5 0 159.290 0.012 0.639 -0.630 0.264
C4 C3 #7 O3 #8 H30 1 1 6 21 0 79.422 0.317 0.000 0.270 0.237
C4 O4 #10 C1 #1 H1 1 6 1 5 0 124.692 0.900 0.571 0.319 0.570
C4 C5 #11 O5 #21 H50 1 1 6 21 0 -173.180 0.011 0.000 0.270 0.237
O4 C1 #1 C2 #5 H2 6 1 1 5 0 -145.190 0.465 -0.654 1.072 0.279
O4 C4 #9 C3 #7 H3 6 1 1 5 0 81.511 0.753 -0.654 1.072 0.279
O4 C4 #9 C5 #11 H51 6 1 1 5 0 -48.009 0.073 -0.654 1.072 0.279
O4 C4 #9 C5 #11 H52 6 1 1 5 0 -169.982 0.046 -0.654 1.072 0.279
O4 C4 #9 C5 #11 O5 6 1 1 6 0 70.828 1.593 0.408 1.397 0.961
C5 C4 #9 C3 #7 H3 1 1 1 5 0 -39.312 0.384 0.639 -0.630 0.264
H1 C1 #1 C2 #5 H2 5 1 1 5 0 93.175 -1.065 0.284 -1.386 0.314
H2 C2 #5 O2 #6 H20 5 1 6 21 0 -51.185 0.335 0.596 -0.276 0.346
H2 C2 #5 C3 #7 H3 5 1 1 5 0 41.356 -0.287 0.284 -1.386 0.314
H3 C3 #7 O3 #8 H30 5 1 6 21 0 -157.208 0.091 0.596 -0.276 0.346
H3 C3 #7 C4 #9 H4 5 1 1 5 0 -162.294 -0.059 0.284 -1.386 0.314
H4 C4 #9 C5 #11 H51 5 1 1 5 0 -165.795 -0.038 0.284 -1.386 0.314
H4 C4 #9 C5 #11 H52 5 1 1 5 0 72.233 -1.040 0.284 -1.386 0.314
H4 C4 #9 C5 #11 O5 5 1 1 6 0 -46.957 0.054 -0.654 1.072 0.279
H51 C5 #11 O5 #21 H50 5 1 6 21 0 -52.505 0.319 0.596 -0.276 0.346
H52 C5 #11 O5 #21 H50 5 1 6 21 0 65.675 0.199 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 13.5825
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
94.928 9.026 26.949 -17.923 83.058 2.844
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O10 #3 2.972 0.581 1.254 -0.674 -11.999 3.795 0.069
C2 #5 O20 #4 3.277 0.061 0.420 -0.359 -10.899 3.795 0.069
O2 #6 N1 #2 3.687 -0.065 0.110 -0.175 -36.247 3.827 0.069
C3 #7 N1 #2 3.178 0.437 1.043 -0.606 17.280 3.984 0.070
C3 #7 O10 #3 3.151 0.198 0.661 -0.463 -15.107 3.795 0.069
C3 #7 O20 #4 4.284 -0.048 0.014 -0.062 -11.156 3.795 0.069
O3 #8 C1 #1 3.626 -0.064 0.111 -0.175 -23.964 3.771 0.068
O3 #8 O2 #6 2.643 1.345 2.390 -1.045 42.762 3.558 0.076
C4 #9 N1 #2 3.385 0.111 0.514 -0.403 16.239 3.984 0.070
C4 #9 O10 #3 3.453 -0.031 0.225 -0.256 -13.802 3.795 0.069
C4 #9 O2 #6 2.969 0.526 1.167 -0.641 -15.709 3.771 0.068
O4 #10 O10 #3 2.776 0.774 1.580 -0.806 25.660 3.590 0.076
O4 #10 O20 #4 3.422 -0.069 0.140 -0.208 20.890 3.590 0.076
O4 #10 O2 #6 3.187 -0.012 0.301 -0.313 29.302 3.558 0.076
O4 #10 O3 #8 3.620 -0.075 0.061 -0.136 25.842 3.558 0.076
C5 #11 C1 #1 3.607 -0.037 0.203 -0.240 9.919 3.938 0.068
C5 #11 N1 #2 4.292 -0.059 0.027 -0.086 17.127 3.984 0.070
C5 #11 O10 #3 3.966 -0.064 0.039 -0.103 -12.039 3.795 0.069
C5 #11 C2 #5 3.738 -0.060 0.131 -0.191 5.155 3.938 0.068
C5 #11 O3 #8 3.214 0.097 0.481 -0.384 -14.526 3.771 0.068
H1 #12 O10 #3 3.228 -0.032 0.059 -0.091 0.000 3.368 0.034
H1 #12 O20 #4 2.425 0.890 1.466 -0.577 0.000 3.368 0.034
H1 #12 O2 #6 2.587 0.327 0.686 -0.359 0.000 3.325 0.035
H1 #12 C3 #7 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H1 #12 C4 #9 3.099 0.028 0.177 -0.149 0.000 3.599 0.028
H2 #13 N1 #2 2.571 0.963 1.512 -0.549 0.000 3.667 0.028
H2 #13 O10 #3 2.990 0.001 0.151 -0.150 0.000 3.368 0.034
H2 #13 O20 #4 3.171 -0.028 0.074 -0.102 0.000 3.368 0.034
H2 #13 O3 #8 2.900 0.019 0.191 -0.172 0.000 3.325 0.035
H2 #13 C4 #9 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028
H2 #13 O4 #10 3.333 -0.035 0.034 -0.069 0.000 3.325 0.035
H2 #13 H1 #12 2.834 -0.020 0.039 -0.059 0.000 2.970 0.022
H20 #14 C1 #1 2.750 0.073 0.280 -0.206 18.511 3.276 0.033
H20 #14 C3 #7 3.244 -0.033 0.037 -0.071 8.469 3.276 0.033
H20 #14 H1 #12 2.574 -0.013 0.058 -0.072 0.000 2.792 0.021
H20 #14 H2 #13 2.238 0.121 0.299 -0.178 0.000 2.792 0.021
H3 #15 C1 #1 2.804 0.255 0.538 -0.283 0.000 3.599 0.028
H3 #15 N1 #2 3.086 0.057 0.227 -0.170 0.000 3.667 0.028
H3 #15 O10 #3 2.650 0.269 0.595 -0.326 0.000 3.368 0.034
H3 #15 O2 #6 3.331 -0.035 0.034 -0.070 0.000 3.325 0.035
H3 #15 O4 #10 2.811 0.064 0.274 -0.210 0.000 3.325 0.035
H3 #15 C5 #11 2.656 0.537 0.938 -0.401 0.000 3.599 0.028
H3 #15 H2 #13 2.438 0.079 0.235 -0.156 0.000 2.970 0.022
H30 #16 C2 #5 2.404 0.678 1.168 -0.489 11.366 3.276 0.033
H30 #16 O2 #6 2.048 0.055 0.182 -0.127 -43.048 2.469 0.019
H30 #16 C4 #9 2.753 0.071 0.276 -0.205 9.952 3.276 0.033
H30 #16 H2 #13 2.932 -0.019 0.011 -0.031 0.000 2.792 0.021
H30 #16 H3 #15 2.814 -0.021 0.019 -0.040 0.000 2.792 0.021
H4 #17 C1 #1 2.861 0.186 0.435 -0.249 0.000 3.599 0.028
H4 #17 C2 #5 2.784 0.284 0.580 -0.296 0.000 3.599 0.028
H4 #17 O2 #6 2.825 0.056 0.260 -0.204 0.000 3.325 0.035
H4 #17 O3 #8 2.617 0.274 0.608 -0.334 0.000 3.325 0.035
H4 #17 H3 #15 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022
H4 #17 H30 #16 2.576 -0.013 0.058 -0.071 0.000 2.792 0.021
H51 #18 C1 #1 3.693 -0.027 0.020 -0.047 0.000 3.599 0.028
H51 #18 O10 #3 3.390 -0.034 0.032 -0.066 0.000 3.368 0.034
H51 #18 C3 #7 2.881 0.165 0.404 -0.238 0.000 3.599 0.028
H51 #18 O4 #10 2.627 0.259 0.585 -0.326 0.000 3.325 0.035
H51 #18 H3 #15 2.597 0.010 0.113 -0.103 0.000 2.970 0.022
H51 #18 H4 #17 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H52 #19 C3 #7 2.743 0.351 0.677 -0.326 0.000 3.599 0.028
H52 #19 O3 #8 2.941 0.005 0.162 -0.157 0.000 3.325 0.035
H52 #19 O4 #10 3.391 -0.035 0.027 -0.062 0.000 3.325 0.035
H52 #19 H3 #15 2.808 -0.018 0.044 -0.062 0.000 2.970 0.022
H52 #19 H4 #17 2.585 0.013 0.119 -0.106 0.000 2.970 0.022
H50 #20 C4 #9 3.249 -0.033 0.037 -0.070 8.455 3.276 0.033
H50 #20 H51 #18 2.226 0.134 0.318 -0.184 0.000 2.792 0.021
H50 #20 H52 #19 2.311 0.065 0.209 -0.144 0.000 2.792 0.021
O5 #21 C1 #1 4.359 -0.042 0.010 -0.052 -26.643 3.771 0.068
O5 #21 C3 #7 3.777 -0.068 0.066 -0.134 -12.390 3.771 0.068
O5 #21 O4 #10 2.965 0.202 0.701 -0.499 31.457 3.558 0.076
O5 #21 H4 #17 2.572 0.358 0.731 -0.373 0.000 3.325 0.035
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-CYANO-5,6-(METHYLENEDIOXY)BENZO(C)FURAN 981051412
New Structure Name/Conformational Index: FACYAJ
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 2
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
PI PAIR ON O OR S 13
PI PAIR ON O OR S 12
SUBRING 3 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 4 3
EXOCYCLIC MULT BOND 9 1
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C11 #1 C5A O21 #2 OFUR C31 #3 C5A C311 #4 C5B
C41 #5 CB C51 #6 CB C61 #7 CB C71 #8 CB
C711 #9 C5B C81 #10 CSP N91 #11 NSP O101 #12 OC=C
O111 #13 OC=C C121 #14 CR H31 #15 HC H41 #16 HC
H71 #17 HC H211 #18 HC H221 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C11 #1 63 O21 #2 59 C31 #3 63 C311 #4 64
C41 #5 37 C51 #6 37 C61 #7 37 C71 #8 37
C711 #9 64 C81 #10 4 N91 #11 42 O101 #12 6
O111 #13 6 C121 #14 1 H31 #15 5 H41 #16 5
H71 #17 5 H211 #18 5 H221 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C11 #1 0.000 O21 #2 0.000 C31 #3 0.000 C311 #4 0.000
C41 #5 0.000 C51 #6 0.000 C61 #7 0.000 C71 #8 0.000
C711 #9 0.000 C81 #10 0.000 N91 #11 0.000 O101 #12 0.000
O111 #13 0.000 C121 #14 0.000 H31 #15 0.000 H41 #16 0.000
H71 #17 0.000 H211 #18 0.000 H221 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C11 #1 0.160 O21 #2 -0.280 C31 #3 -0.010 C311 #4 0.000
C41 #5 -0.150 C51 #6 0.083 C61 #7 0.083 C71 #8 -0.150
C711 #9 0.000 C81 #10 0.537 N91 #11 -0.557 O101 #12 -0.363
O111 #13 -0.363 C121 #14 0.560 H31 #15 0.150 H41 #16 0.150
H71 #17 0.150 H211 #18 0.000 H221 #19 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 41.11544
Bond Stretching 2.08440
Angle Bending 14.13265
Out-of-Plane Bending 0.00000
Stretch-Bend -1.09609
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 1.22366
Total Torsion 1.22366
Nonbonded
vdW Repulsion 31.62167
vdW Attraction -16.34697
Net vdW 15.27470
Electrostatic 9.49612
RMS gradient = 2.64E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C11 #1 O21 #2 63 59 0 1.373 1.360 0.013 0.070 5.787
C11 #1 C711 #9 63 64 0 1.371 1.377 -0.006 0.017 7.118
C11 #1 C81 #10 63 4 1 1.418 1.416 0.002 0.002 5.633
O21 #2 C31 #3 59 63 0 1.371 1.360 0.011 0.046 5.787
C31 #3 C311 #4 63 64 0 1.369 1.377 -0.008 0.030 7.118
C31 #3 H31 #15 63 5 0 1.081 1.080 0.001 0.001 5.531
C311 #4 C41 #5 64 37 0 1.390 1.379 0.011 0.051 6.161
C311 #4 C711 #9 64 64 0 1.437 1.418 0.019 0.108 4.313
C41 #5 C51 #6 37 37 0 1.400 1.374 0.026 0.265 5.573
C41 #5 H41 #16 37 5 0 1.078 1.084 -0.006 0.012 5.306
C51 #6 C61 #7 37 37 0 1.418 1.374 0.044 0.727 5.573
C51 #6 O101 #12 37 6 0 1.370 1.376 -0.006 0.017 5.614
C61 #7 C71 #8 37 37 0 1.401 1.374 0.027 0.271 5.573
C61 #7 O111 #13 37 6 0 1.370 1.376 -0.006 0.017 5.614
C71 #8 C711 #9 37 64 0 1.394 1.379 0.015 0.091 6.161
C71 #8 H71 #17 37 5 0 1.079 1.084 -0.005 0.009 5.306
C81 #10 N91 #11 4 42 0 1.161 1.160 0.001 0.002 16.582
O101 #12 C121 #14 6 1 0 1.440 1.418 0.022 0.172 5.047
O111 #13 C121 #14 6 1 0 1.440 1.418 0.022 0.171 5.047
C121 #14 H211 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C121 #14 H221 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 2.0844
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O21 C11 #1 C711 59 63 64 0 109.785 110.108 -0.323 0.002 1.035
O21 C11 #1 C81 59 63 4 1 117.355 114.804 2.551 0.170 1.211
C711 C11 #1 C81 64 63 4 1 132.861 127.817 5.044 0.428 0.795
C11 O21 #2 C31 63 59 63 0 107.728 106.313 1.415 0.055 1.273
O21 C31 #3 C311 59 63 64 0 109.466 110.108 -0.642 0.009 1.035
O21 C31 #3 H31 59 63 5 0 115.505 114.076 1.429 0.035 0.784
C311 C31 #3 H31 64 63 5 0 135.029 131.721 3.308 0.135 0.577
C31 C311 #4 C41 63 64 37 0 126.979 117.966 9.013 1.512 0.906
C31 C311 #4 C711 63 64 64 0 106.888 108.239 -1.351 0.035 0.866
C41 C311 #4 C711 37 64 64 0 126.133 136.087 -9.954 1.984 0.854
C311 C41 #5 C51 64 37 37 0 107.982 112.567 -4.585 0.201 0.423
C311 C41 #5 H41 64 37 5 0 127.494 121.446 6.048 0.402 0.523
C51 C41 #5 H41 37 37 5 0 124.524 120.571 3.953 0.188 0.563
C41 C51 #6 C61 37 37 37 0 126.069 119.977 6.092 0.521 0.669
C41 C51 #6 O101 37 37 6 0 122.612 116.495 6.117 0.760 0.968
C61 C51 #6 O101 37 37 6 0 111.319 116.495 -5.176 0.589 0.968
C51 C61 #7 C71 37 37 37 0 126.106 119.977 6.129 0.527 0.669
C51 C61 #7 O111 37 37 6 0 111.321 116.495 -5.174 0.589 0.968
C71 C61 #7 O111 37 37 6 0 122.574 116.495 6.079 0.751 0.968
C61 C71 #8 C711 37 37 64 0 108.080 112.567 -4.487 0.193 0.423
C61 C71 #8 H71 37 37 5 0 124.266 120.571 3.695 0.164 0.563
C711 C71 #8 H71 64 37 5 0 127.654 121.446 6.208 0.423 0.523
C11 C711 #9 C311 63 64 64 0 106.133 108.239 -2.106 0.085 0.866
C11 C711 #9 C71 63 64 37 0 128.237 117.966 10.271 1.945 0.906
C311 C711 #9 C71 64 64 37 0 125.630 136.087 -10.457 2.197 0.854
C11 C81 #10 N91 63 4 42 1 178.854 180.000 -1.146 0.014 0.474
C51 O101 #12 C121 37 6 1 0 101.728 102.846 -1.118 0.030 1.075
C61 O111 #13 C121 37 6 1 0 101.732 102.846 -1.114 0.029 1.075
O101 C121 #14 O111 6 1 6 0 113.900 111.368 2.532 0.160 1.156
O101 C121 #14 H211 6 1 5 0 108.565 108.577 -0.012 0.000 0.781
O101 C121 #14 H221 6 1 5 0 108.566 108.577 -0.011 0.000 0.781
O111 C121 #14 H211 6 1 5 0 108.570 108.577 -0.007 0.000 0.781
O111 C121 #14 H221 6 1 5 0 108.571 108.577 -0.006 0.000 0.781
H211 C121 #14 H221 5 1 5 0 108.552 108.836 -0.284 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 14.1326
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O21 C11 #1 C711 59 63 64 0 109.785 -0.323 0.013 -0.009 0.852
C711 C11 #1 O21 64 63 59 0 109.785 -0.323 -0.006 0.002 0.332
O21 C11 #1 C81 59 63 4 1 117.355 2.551 0.013 0.025 0.300
C81 C11 #1 O21 4 63 59 1 117.355 2.551 0.002 0.004 0.300
C711 C11 #1 C81 64 63 4 1 132.861 5.044 -0.006 -0.022 0.300
C81 C11 #1 C711 4 63 64 1 132.861 5.044 0.002 0.008 0.300
C11 O21 #2 C31 63 59 63 0 107.728 1.415 0.013 0.023 0.497
C31 O21 #2 C11 63 59 63 0 107.728 1.415 0.011 0.019 0.497
O21 C31 #3 C311 59 63 64 0 109.466 -0.642 0.011 -0.015 0.852
C311 C31 #3 O21 64 63 59 0 109.466 -0.642 -0.008 0.004 0.332
O21 C31 #3 H31 59 63 5 0 115.505 1.429 0.011 0.022 0.588
H31 C31 #3 O21 5 63 59 0 115.505 1.429 0.001 0.000 0.067
C311 C31 #3 H31 64 63 5 0 135.029 3.308 -0.008 -0.023 0.370
H31 C31 #3 C311 5 63 64 0 135.029 3.308 0.001 0.001 0.055
C31 C311 #4 C41 63 64 37 0 126.979 9.013 -0.008 -0.051 0.299
C41 C311 #4 C31 37 64 63 0 126.979 9.013 0.011 0.015 0.059
C31 C311 #4 C711 63 64 64 0 106.888 -1.351 -0.008 0.005 0.206
C711 C311 #4 C31 64 64 63 0 106.888 -1.351 0.019 -0.002 0.030
C41 C311 #4 C711 37 64 64 0 126.133 -9.954 0.011 -0.075 0.277
C711 C311 #4 C41 64 64 37 0 126.133 -9.954 0.019 -0.179 0.377
C311 C41 #5 C51 64 37 37 0 107.982 -4.585 0.011 0.029 -0.229
C51 C41 #5 C311 37 37 64 0 107.982 -4.585 0.026 0.070 -0.229
C311 C41 #5 H41 64 37 5 0 127.494 6.048 0.011 0.060 0.364
H41 C41 #5 C311 5 37 64 0 127.494 6.048 -0.006 -0.014 0.167
C51 C41 #5 H41 37 37 5 0 124.524 3.953 0.026 0.066 0.250
H41 C41 #5 C51 5 37 37 0 124.524 3.953 -0.006 -0.016 0.279
C41 C51 #6 C61 37 37 37 0 126.069 6.092 0.026 -0.166 -0.411
C61 C51 #6 C41 37 37 37 0 126.069 6.092 0.044 -0.280 -0.411
C41 C51 #6 O101 37 37 6 0 122.612 6.117 0.026 0.138 0.339
O101 C51 #6 C41 6 37 37 0 122.612 6.117 -0.006 -0.082 0.830
C61 C51 #6 O101 37 37 6 0 111.319 -5.176 0.044 -0.196 0.339
O101 C51 #6 C61 6 37 37 0 111.319 -5.176 -0.006 0.069 0.830
C51 C61 #7 C71 37 37 37 0 126.106 6.129 0.044 -0.282 -0.411
C71 C61 #7 C51 37 37 37 0 126.106 6.129 0.027 -0.169 -0.411
C51 C61 #7 O111 37 37 6 0 111.321 -5.174 0.044 -0.196 0.339
O111 C61 #7 C51 6 37 37 0 111.321 -5.174 -0.006 0.070 0.830
C71 C61 #7 O111 37 37 6 0 122.574 6.079 0.027 0.138 0.339
O111 C61 #7 C71 6 37 37 0 122.574 6.079 -0.006 -0.082 0.830
C61 C71 #8 C711 37 37 64 0 108.080 -4.487 0.027 0.069 -0.229
C711 C71 #8 C61 64 37 37 0 108.080 -4.487 0.015 0.038 -0.229
C61 C71 #8 H71 37 37 5 0 124.266 3.695 0.027 0.062 0.250
H71 C71 #8 C61 5 37 37 0 124.266 3.695 -0.005 -0.012 0.279
C711 C71 #8 H71 64 37 5 0 127.654 6.208 0.015 0.083 0.364
H71 C71 #8 C711 5 37 64 0 127.654 6.208 -0.005 -0.012 0.167
C11 C711 #9 C311 63 64 64 0 106.133 -2.106 -0.006 0.006 0.206
C311 C711 #9 C11 64 64 63 0 106.133 -2.106 0.019 -0.003 0.030
C11 C711 #9 C71 63 64 37 0 128.237 10.271 -0.006 -0.044 0.299
C71 C711 #9 C11 37 64 63 0 128.237 10.271 0.015 0.022 0.059
C311 C711 #9 C71 64 64 37 0 125.630 -10.457 0.019 -0.188 0.377
C71 C711 #9 C311 37 64 64 0 125.630 -10.457 0.015 -0.106 0.277
C51 O101 #12 C121 37 6 1 0 101.728 -1.118 -0.006 0.007 0.375
C121 O101 #12 C51 1 6 37 0 101.728 -1.118 0.022 -0.010 0.163
C61 O111 #13 C121 37 6 1 0 101.732 -1.114 -0.006 0.007 0.375
C121 O111 #13 C61 1 6 37 0 101.732 -1.114 0.022 -0.010 0.163
O101 C121 #14 O111 6 1 6 0 113.900 2.532 0.022 0.045 0.320
O111 C121 #14 O101 6 1 6 0 113.900 2.532 0.022 0.045 0.320
O101 C121 #14 H211 6 1 5 0 108.565 -0.012 0.022 0.000 0.436
H211 C121 #14 O101 5 1 6 0 108.565 -0.012 0.003 0.000 0.013
O101 C121 #14 H221 6 1 5 0 108.566 -0.011 0.022 0.000 0.436
H221 C121 #14 O101 5 1 6 0 108.566 -0.011 0.003 0.000 0.013
O111 C121 #14 H211 6 1 5 0 108.570 -0.007 0.022 0.000 0.436
H211 C121 #14 O111 5 1 6 0 108.570 -0.007 0.003 0.000 0.013
O111 C121 #14 H221 6 1 5 0 108.571 -0.006 0.022 0.000 0.436
H221 C121 #14 O111 5 1 6 0 108.571 -0.006 0.003 0.000 0.013
H211 C121 #14 H221 5 1 5 0 108.552 -0.284 0.003 0.000 0.115
H221 C121 #14 H211 5 1 5 0 108.552 -0.284 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.0961
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O21 C11 C711 C81 #10 59 63 64 4 0.000 0.000 0.050
O21 C11 C81 C711 #9 59 63 4 64 0.000 0.000 0.050
C711 C11 C81 O21 #2 64 63 4 59 0.000 0.000 0.050
O21 C31 C311 H31 #15 59 63 64 5 0.000 0.000 0.033
O21 C31 H31 C311 #4 59 63 5 64 0.000 0.000 0.033
C311 C31 H31 O21 #2 64 63 5 59 0.000 0.000 0.033
C31 C311 C41 C711 #9 63 64 37 64 0.000 0.000 -0.011
C31 C311 C711 C41 #5 63 64 64 37 0.000 0.000 -0.011
C41 C311 C711 C31 #3 37 64 64 63 0.000 0.000 -0.011
C311 C41 C51 H41 #16 64 37 37 5 0.000 0.000 0.012
C311 C41 H41 C51 #6 64 37 5 37 0.000 0.000 0.012
C51 C41 H41 C311 #4 37 37 5 64 0.000 0.000 0.012
C41 C51 C61 O101 #12 37 37 37 6 0.000 0.000 0.048
C41 C51 O101 C61 #7 37 37 6 37 0.000 0.000 0.048
C61 C51 O101 C41 #5 37 37 6 37 0.000 0.000 0.048
C51 C61 C71 O111 #13 37 37 37 6 0.000 0.000 0.048
C51 C61 O111 C71 #8 37 37 6 37 0.000 0.000 0.048
C71 C61 O111 C51 #6 37 37 6 37 0.000 0.000 0.048
C61 C71 C711 H71 #17 37 37 64 5 0.000 0.000 0.012
C61 C71 H71 C711 #9 37 37 5 64 0.000 0.000 0.012
C711 C71 H71 C61 #7 64 37 5 37 0.000 0.000 0.012
C11 C711 C311 C71 #8 63 64 64 37 0.000 0.000 -0.011
C11 C711 C71 C311 #4 63 64 37 64 0.000 0.000 -0.011
C311 C711 C71 C11 #1 64 64 37 63 0.000 0.000 -0.011
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C11 O21 #2 C31 #3 C311 63 59 63 64 0 0.003 0.000 0.000 7.000 0.000
C11 O21 #2 C31 #3 H31 63 59 63 5 0 -179.997 0.000 0.000 7.000 0.000
C11 C711 #9 C311 #4 C31 63 64 64 63 0 -0.004 0.000 0.000 7.000 0.000
C11 C711 #9 C311 #4 C41 63 64 64 37 0 -179.999 0.000 0.000 7.000 0.000
C11 C711 #9 C71 #8 C61 63 64 37 37 0 -179.996 0.000 0.000 7.000 0.000
C11 C711 #9 C71 #8 H71 63 64 37 5 0 0.002 0.000 0.000 7.000 0.000
O21 C11 #1 C711 #9 C311 59 63 64 64 0 0.005 0.000 0.000 7.000 0.000
O21 C11 #1 C711 #9 C71 59 63 64 37 0 -179.997 0.000 0.000 7.000 0.000
O21 C31 #3 C311 #4 C41 59 63 64 37 0 179.996 0.000 0.000 7.000 0.000
O21 C31 #3 C311 #4 C711 59 63 64 64 0 0.001 0.000 0.000 7.000 0.000
C31 O21 #2 C11 #1 C711 63 59 63 64 0 -0.005 0.000 0.000 7.000 0.000
C31 O21 #2 C11 #1 C81 63 59 63 4 0 -179.999 0.000 0.000 7.000 0.000
C31 C311 #4 C41 #5 C51 63 64 37 37 0 179.999 0.000 0.000 7.000 0.000
C31 C311 #4 C41 #5 H41 63 64 37 5 0 0.004 0.000 0.000 7.000 0.000
C31 C311 #4 C711 #9 C71 63 64 64 37 0 179.999 0.000 0.000 7.000 0.000
C311 C41 #5 C51 #6 C61 64 37 37 37 0 0.005 0.000 0.000 7.000 0.000
C311 C41 #5 C51 #6 O101 64 37 37 6 0 179.999 0.000 0.000 7.000 0.000
C311 C711 #9 C11 #1 C81 64 64 63 4 0 179.998 0.000 0.000 7.000 0.000
C311 C711 #9 C71 #8 C61 64 64 37 37 0 0.001 0.000 0.000 7.000 0.000
C311 C711 #9 C71 #8 H71 64 64 37 5 0 179.999 0.000 0.000 7.000 0.000
C41 C311 #4 C31 #3 H31 37 64 63 5 0 -0.004 0.000 0.000 7.000 0.000
C41 C311 #4 C711 #9 C71 37 64 64 37 0 0.003 0.000 0.000 7.000 0.000
C41 C51 #6 C61 #7 C71 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C41 C51 #6 C61 #7 O111 37 37 37 6 0 179.996 0.000 0.000 7.000 0.000
C41 C51 #6 O101 #12 C121 37 37 6 1 0 -179.997 0.000 0.000 4.382 0.000
C51 C41 #5 C311 #4 C711 37 37 64 64 0 -0.006 0.000 0.000 7.000 0.000
C51 C61 #7 C71 #8 C711 37 37 37 64 0 -0.002 0.000 0.000 7.000 0.000
C51 C61 #7 C71 #8 H71 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C51 C61 #7 O111 #13 C121 37 37 6 1 5 -0.001 0.000 0.000 3.600 0.000
C51 O101 #12 C121 #14 O111 37 6 1 6 5 0.002 0.400 0.000 -0.200 0.400
C51 O101 #12 C121 #14 H211 37 6 1 5 0 -121.082 0.106 0.000 0.000 0.106
C51 O101 #12 C121 #14 H221 37 6 1 5 0 121.087 0.106 0.000 0.000 0.106
C61 C51 #6 C41 #5 H41 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C61 C51 #6 O101 #12 C121 37 37 6 1 5 -0.002 0.000 0.000 3.600 0.000
C61 O111 #13 C121 #14 O101 37 6 1 6 5 -0.001 0.400 0.000 -0.200 0.400
C61 O111 #13 C121 #14 H211 37 6 1 5 0 121.080 0.106 0.000 0.000 0.106
C61 O111 #13 C121 #14 H221 37 6 1 5 0 -121.084 0.106 0.000 0.000 0.106
C71 C61 #7 C51 #6 O101 37 37 37 6 0 -179.995 0.000 0.000 7.000 0.000
C71 C61 #7 O111 #13 C121 37 37 6 1 0 179.997 0.000 0.000 4.382 0.000
C71 C711 #9 C11 #1 C81 37 64 63 4 0 -0.004 0.000 0.000 7.000 0.000
C711 C311 #4 C31 #3 H31 64 64 63 5 0 180.000 0.000 0.000 7.000 0.000
C711 C311 #4 C41 #5 H41 64 64 37 5 0 179.999 0.000 0.000 7.000 0.000
C711 C71 #8 C61 #7 O111 64 37 37 6 0 -179.999 0.000 0.000 7.000 0.000
O101 C51 #6 C41 #5 H41 6 37 37 5 0 -0.006 0.000 0.000 7.000 0.000
O101 C51 #6 C61 #7 O111 6 37 37 6 0 0.002 0.000 0.000 7.000 0.000
O111 C61 #7 C71 #8 H71 6 37 37 5 0 0.003 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.2237
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (