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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
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C15 N6 #14 C16 #33 H5 |
